Entering Link 1 = C:\G09W\l1.exe PID= 2280. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %mem=250MB %chk=H:\3rdyearlab\CHAIRTSTRIAL4COORDFROZEN.chk ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ trial4chairTScoord ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.43989 -0.00088 -0.30488 H -1.80126 -0.00044 -1.3184 C -1.06932 -1.20923 0.25287 H -1.35795 -2.12976 -0.21957 H -0.89482 -1.27704 1.3093 C -1.07148 1.20693 0.25444 H -1.35963 2.12815 -0.21715 H -0.8968 1.27365 1.31093 C 1.44028 0.0017 0.30507 H 1.80288 0.00252 1.31813 C 1.06888 1.20861 -0.2543 H 1.35592 2.13085 0.21583 H 0.89178 1.27415 -1.31047 C 1.07174 -1.20717 -0.25295 H 1.36156 -2.12747 0.21931 H 0.89707 -1.2744 -1.30939 The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3815 estimate D2E/DX2 ! ! R3 R(1,6) 1.3811 estimate D2E/DX2 ! ! R4 R(1,11) 2.7856 estimate D2E/DX2 ! ! R5 R(1,13) 2.8414 estimate D2E/DX2 ! ! R6 R(1,14) 2.7868 estimate D2E/DX2 ! ! R7 R(1,16) 2.8447 estimate D2E/DX2 ! ! R8 R(3,4) 1.0742 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.787 estimate D2E/DX2 ! ! R11 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.5987 estimate D2E/DX2 ! ! R13 R(3,16) 2.5123 estimate D2E/DX2 ! ! R14 R(4,14) 2.5992 estimate D2E/DX2 ! ! R15 R(5,9) 2.8454 estimate D2E/DX2 ! ! R16 R(5,14) 2.5125 estimate D2E/DX2 ! ! R17 R(6,7) 1.0743 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,9) 2.7864 estimate D2E/DX2 ! ! R20 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,12) 2.5976 estimate D2E/DX2 ! ! R22 R(6,13) 2.5115 estimate D2E/DX2 ! ! R23 R(7,11) 2.597 estimate D2E/DX2 ! ! R24 R(8,9) 2.8446 estimate D2E/DX2 ! ! R25 R(8,11) 2.5136 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3811 estimate D2E/DX2 ! ! R28 R(9,14) 1.3815 estimate D2E/DX2 ! ! R29 R(11,12) 1.0742 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0742 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.081 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0793 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.6261 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.6782 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.6874 estimate D2E/DX2 ! ! A6 A(2,1,16) 86.7593 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.9976 estimate D2E/DX2 ! ! A8 A(3,1,11) 97.5196 estimate D2E/DX2 ! ! A9 A(3,1,13) 108.3763 estimate D2E/DX2 ! ! A10 A(6,1,14) 97.504 estimate D2E/DX2 ! ! A11 A(6,1,16) 108.3839 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.3837 estimate D2E/DX2 ! ! A13 A(11,1,16) 57.3783 estimate D2E/DX2 ! ! A14 A(13,1,14) 57.4014 estimate D2E/DX2 ! ! A15 A(13,1,16) 53.2575 estimate D2E/DX2 ! ! A16 A(1,3,4) 119.9948 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7654 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.4763 estimate D2E/DX2 ! ! A19 A(1,3,15) 123.694 estimate D2E/DX2 ! ! A20 A(4,3,5) 114.9983 estimate D2E/DX2 ! ! A21 A(4,3,9) 128.5014 estimate D2E/DX2 ! ! A22 A(4,3,15) 86.7241 estimate D2E/DX2 ! ! A23 A(4,3,16) 85.1 estimate D2E/DX2 ! ! A24 A(5,3,15) 80.691 estimate D2E/DX2 ! ! A25 A(5,3,16) 118.9051 estimate D2E/DX2 ! ! A26 A(9,3,15) 46.485 estimate D2E/DX2 ! ! A27 A(9,3,16) 47.0082 estimate D2E/DX2 ! ! A28 A(15,3,16) 41.4661 estimate D2E/DX2 ! ! A29 A(1,6,7) 120.0403 estimate D2E/DX2 ! ! A30 A(1,6,8) 119.7755 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.5041 estimate D2E/DX2 ! ! A32 A(1,6,12) 123.664 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.9997 estimate D2E/DX2 ! ! A34 A(7,6,9) 128.3654 estimate D2E/DX2 ! ! A35 A(7,6,12) 86.5096 estimate D2E/DX2 ! ! A36 A(7,6,13) 85.0199 estimate D2E/DX2 ! ! A37 A(8,6,12) 80.8147 estimate D2E/DX2 ! ! A38 A(8,6,13) 118.9873 estimate D2E/DX2 ! ! A39 A(9,6,12) 46.5075 estimate D2E/DX2 ! ! A40 A(9,6,13) 47.0197 estimate D2E/DX2 ! ! A41 A(12,6,13) 41.4731 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.3821 estimate D2E/DX2 ! ! A43 A(3,9,8) 57.39 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7491 estimate D2E/DX2 ! ! A45 A(3,9,11) 97.4672 estimate D2E/DX2 ! ! A46 A(5,9,6) 57.3868 estimate D2E/DX2 ! ! A47 A(5,9,8) 53.2668 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.8251 estimate D2E/DX2 ! ! A49 A(5,9,11) 108.3597 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.6968 estimate D2E/DX2 ! ! A51 A(6,9,14) 97.5087 estimate D2E/DX2 ! ! A52 A(8,9,10) 86.7675 estimate D2E/DX2 ! ! A53 A(8,9,14) 108.3566 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.1177 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.0901 estimate D2E/DX2 ! ! A56 A(11,9,14) 121.9604 estimate D2E/DX2 ! ! A57 A(1,11,7) 46.5127 estimate D2E/DX2 ! ! A58 A(1,11,8) 47.0173 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5368 estimate D2E/DX2 ! ! A60 A(1,11,12) 128.4163 estimate D2E/DX2 ! ! A61 A(7,11,8) 41.466 estimate D2E/DX2 ! ! A62 A(7,11,9) 123.7163 estimate D2E/DX2 ! ! A63 A(7,11,12) 86.5387 estimate D2E/DX2 ! ! A64 A(7,11,13) 80.6826 estimate D2E/DX2 ! ! A65 A(8,11,12) 85.079 estimate D2E/DX2 ! ! A66 A(8,11,13) 118.8372 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.0749 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.7666 estimate D2E/DX2 ! ! A69 A(12,11,13) 114.9908 estimate D2E/DX2 ! ! A70 A(1,14,4) 46.4796 estimate D2E/DX2 ! ! A71 A(1,14,5) 47.0158 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.4832 estimate D2E/DX2 ! ! A73 A(1,14,15) 128.4756 estimate D2E/DX2 ! ! A74 A(4,14,5) 41.4514 estimate D2E/DX2 ! ! A75 A(4,14,9) 123.6956 estimate D2E/DX2 ! ! A76 A(4,14,15) 86.7015 estimate D2E/DX2 ! ! A77 A(4,14,16) 80.6894 estimate D2E/DX2 ! ! A78 A(5,14,15) 85.066 estimate D2E/DX2 ! ! A79 A(5,14,16) 118.8865 estimate D2E/DX2 ! ! A80 A(9,14,15) 120.0066 estimate D2E/DX2 ! ! A81 A(9,14,16) 119.735 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0321 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.5918 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.7455 estimate D2E/DX2 ! ! D3 D(2,1,3,9) 115.86 estimate D2E/DX2 ! ! D4 D(2,1,3,15) 93.2009 estimate D2E/DX2 ! ! D5 D(6,1,3,4) -178.8343 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 28.0119 estimate D2E/DX2 ! ! D7 D(6,1,3,9) -48.3826 estimate D2E/DX2 ! ! D8 D(6,1,3,15) -71.0416 estimate D2E/DX2 ! ! D9 D(11,1,3,4) -130.4134 estimate D2E/DX2 ! ! D10 D(11,1,3,5) 76.4328 estimate D2E/DX2 ! ! D11 D(11,1,3,9) 0.0383 estimate D2E/DX2 ! ! D12 D(11,1,3,15) -22.6207 estimate D2E/DX2 ! ! D13 D(13,1,3,4) -110.7936 estimate D2E/DX2 ! ! D14 D(13,1,3,5) 96.0527 estimate D2E/DX2 ! ! D15 D(13,1,3,9) 19.6582 estimate D2E/DX2 ! ! D16 D(13,1,3,15) -3.0009 estimate D2E/DX2 ! ! D17 D(2,1,6,7) 14.4698 estimate D2E/DX2 ! ! D18 D(2,1,6,8) 167.7613 estimate D2E/DX2 ! ! D19 D(2,1,6,9) -115.8516 estimate D2E/DX2 ! ! D20 D(2,1,6,12) -93.0267 estimate D2E/DX2 ! ! D21 D(3,1,6,7) 178.7126 estimate D2E/DX2 ! ! D22 D(3,1,6,8) -27.9958 estimate D2E/DX2 ! ! D23 D(3,1,6,9) 48.3912 estimate D2E/DX2 ! ! D24 D(3,1,6,12) 71.2161 estimate D2E/DX2 ! ! D25 D(14,1,6,7) 130.3542 estimate D2E/DX2 ! ! D26 D(14,1,6,8) -76.3542 estimate D2E/DX2 ! ! D27 D(14,1,6,9) 0.0329 estimate D2E/DX2 ! ! D28 D(14,1,6,12) 22.8577 estimate D2E/DX2 ! ! D29 D(16,1,6,7) 110.7725 estimate D2E/DX2 ! ! D30 D(16,1,6,8) -95.9359 estimate D2E/DX2 ! ! D31 D(16,1,6,9) -19.5488 estimate D2E/DX2 ! ! D32 D(16,1,6,12) 3.2761 estimate D2E/DX2 ! ! D33 D(2,1,11,7) 83.2414 estimate D2E/DX2 ! ! D34 D(2,1,11,8) 141.3825 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.1386 estimate D2E/DX2 ! ! D36 D(2,1,11,12) 114.0982 estimate D2E/DX2 ! ! D37 D(3,1,11,7) -153.6973 estimate D2E/DX2 ! ! D38 D(3,1,11,8) -95.5562 estimate D2E/DX2 ! ! D39 D(3,1,11,9) -0.0773 estimate D2E/DX2 ! ! D40 D(3,1,11,12) -122.8405 estimate D2E/DX2 ! ! D41 D(14,1,11,7) -177.3475 estimate D2E/DX2 ! ! D42 D(14,1,11,8) -119.2063 estimate D2E/DX2 ! ! D43 D(14,1,11,9) -23.7275 estimate D2E/DX2 ! ! D44 D(14,1,11,12) -146.4906 estimate D2E/DX2 ! ! D45 D(16,1,11,7) 156.5893 estimate D2E/DX2 ! ! D46 D(16,1,11,8) -145.2696 estimate D2E/DX2 ! ! D47 D(16,1,11,9) -49.7907 estimate D2E/DX2 ! ! D48 D(16,1,11,12) -172.5538 estimate D2E/DX2 ! ! D49 D(2,1,14,4) -83.2226 estimate D2E/DX2 ! ! D50 D(2,1,14,5) -141.3599 estimate D2E/DX2 ! ! D51 D(2,1,14,9) 123.0086 estimate D2E/DX2 ! ! D52 D(2,1,14,15) -114.3438 estimate D2E/DX2 ! ! D53 D(6,1,14,4) 153.7025 estimate D2E/DX2 ! ! D54 D(6,1,14,5) 95.5652 estimate D2E/DX2 ! ! D55 D(6,1,14,9) -0.0663 estimate D2E/DX2 ! ! D56 D(6,1,14,15) 122.5814 estimate D2E/DX2 ! ! D57 D(11,1,14,4) 177.4919 estimate D2E/DX2 ! ! D58 D(11,1,14,5) 119.3546 estimate D2E/DX2 ! ! D59 D(11,1,14,9) 23.7231 estimate D2E/DX2 ! ! D60 D(11,1,14,15) 146.3707 estimate D2E/DX2 ! ! D61 D(13,1,14,4) -156.4301 estimate D2E/DX2 ! ! D62 D(13,1,14,5) 145.4326 estimate D2E/DX2 ! ! D63 D(13,1,14,9) 49.8011 estimate D2E/DX2 ! ! D64 D(13,1,14,15) 172.4487 estimate D2E/DX2 ! ! D65 D(1,3,9,6) 23.7156 estimate D2E/DX2 ! ! D66 D(1,3,9,8) 49.7754 estimate D2E/DX2 ! ! D67 D(1,3,9,10) 123.0459 estimate D2E/DX2 ! ! D68 D(1,3,9,11) -0.0773 estimate D2E/DX2 ! ! D69 D(4,3,9,6) 146.3508 estimate D2E/DX2 ! ! D70 D(4,3,9,8) 172.4105 estimate D2E/DX2 ! ! D71 D(4,3,9,10) -114.319 estimate D2E/DX2 ! ! D72 D(4,3,9,11) 122.5579 estimate D2E/DX2 ! ! D73 D(15,3,9,6) 177.4846 estimate D2E/DX2 ! ! D74 D(15,3,9,8) -156.4557 estimate D2E/DX2 ! ! D75 D(15,3,9,10) -83.1852 estimate D2E/DX2 ! ! D76 D(15,3,9,11) 153.6917 estimate D2E/DX2 ! ! D77 D(16,3,9,6) 119.3244 estimate D2E/DX2 ! ! D78 D(16,3,9,8) 145.3841 estimate D2E/DX2 ! ! D79 D(16,3,9,10) -141.3454 estimate D2E/DX2 ! ! D80 D(16,3,9,11) 95.5314 estimate D2E/DX2 ! ! D81 D(14,3,16,1) -115.6002 estimate D2E/DX2 ! ! D82 D(3,5,9,14) -54.3136 estimate D2E/DX2 ! ! D83 D(1,6,9,3) -23.7214 estimate D2E/DX2 ! ! D84 D(1,6,9,5) -49.7749 estimate D2E/DX2 ! ! D85 D(1,6,9,10) -123.1591 estimate D2E/DX2 ! ! D86 D(1,6,9,14) -0.0663 estimate D2E/DX2 ! ! D87 D(7,6,9,3) -146.3929 estimate D2E/DX2 ! ! D88 D(7,6,9,5) -172.4464 estimate D2E/DX2 ! ! D89 D(7,6,9,10) 114.1695 estimate D2E/DX2 ! ! D90 D(7,6,9,14) -122.7377 estimate D2E/DX2 ! ! D91 D(12,6,9,3) -177.2953 estimate D2E/DX2 ! ! D92 D(12,6,9,5) 156.6512 estimate D2E/DX2 ! ! D93 D(12,6,9,10) 83.267 estimate D2E/DX2 ! ! D94 D(12,6,9,14) -153.6402 estimate D2E/DX2 ! ! D95 D(13,6,9,3) -119.1425 estimate D2E/DX2 ! ! D96 D(13,6,9,5) -145.196 estimate D2E/DX2 ! ! D97 D(13,6,9,10) 141.4199 estimate D2E/DX2 ! ! D98 D(13,6,9,14) -95.4873 estimate D2E/DX2 ! ! D99 D(11,6,13,1) 115.7304 estimate D2E/DX2 ! ! D100 D(6,8,9,11) 54.1726 estimate D2E/DX2 ! ! D101 D(3,9,11,1) 0.0383 estimate D2E/DX2 ! ! D102 D(3,9,11,7) 22.8409 estimate D2E/DX2 ! ! D103 D(3,9,11,12) 130.4529 estimate D2E/DX2 ! ! D104 D(3,9,11,13) -76.2172 estimate D2E/DX2 ! ! D105 D(5,9,11,1) -19.5289 estimate D2E/DX2 ! ! D106 D(5,9,11,7) 3.2736 estimate D2E/DX2 ! ! D107 D(5,9,11,12) 110.8856 estimate D2E/DX2 ! ! D108 D(5,9,11,13) -95.7845 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -115.9118 estimate D2E/DX2 ! ! D110 D(10,9,11,7) -93.1093 estimate D2E/DX2 ! ! D111 D(10,9,11,12) 14.5027 estimate D2E/DX2 ! ! D112 D(10,9,11,13) 167.8326 estimate D2E/DX2 ! ! D113 D(14,9,11,1) 48.3761 estimate D2E/DX2 ! ! D114 D(14,9,11,7) 71.1787 estimate D2E/DX2 ! ! D115 D(14,9,11,12) 178.7906 estimate D2E/DX2 ! ! D116 D(14,9,11,13) -27.8795 estimate D2E/DX2 ! ! D117 D(6,9,14,1) 0.0329 estimate D2E/DX2 ! ! D118 D(6,9,14,4) -22.6247 estimate D2E/DX2 ! ! D119 D(6,9,14,15) -130.3963 estimate D2E/DX2 ! ! D120 D(6,9,14,16) 76.4045 estimate D2E/DX2 ! ! D121 D(8,9,14,1) 19.6348 estimate D2E/DX2 ! ! D122 D(8,9,14,4) -3.0227 estimate D2E/DX2 ! ! D123 D(8,9,14,15) -110.7944 estimate D2E/DX2 ! ! D124 D(8,9,14,16) 96.0065 estimate D2E/DX2 ! ! D125 D(10,9,14,1) 115.936 estimate D2E/DX2 ! ! D126 D(10,9,14,4) 93.2785 estimate D2E/DX2 ! ! D127 D(10,9,14,15) -14.4931 estimate D2E/DX2 ! ! D128 D(10,9,14,16) -167.6923 estimate D2E/DX2 ! ! D129 D(11,9,14,1) -48.356 estimate D2E/DX2 ! ! D130 D(11,9,14,4) -71.0135 estimate D2E/DX2 ! ! D131 D(11,9,14,15) -178.7851 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 28.0157 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 -1.439890 -0.000880 -0.304875 2 1 0 -1.801257 -0.000442 -1.318398 3 6 0 -1.069322 -1.209225 0.252866 4 1 0 -1.357947 -2.129762 -0.219572 5 1 0 -0.894820 -1.277044 1.309299 6 6 0 -1.071481 1.206933 0.254439 7 1 0 -1.359626 2.128146 -0.217154 8 1 0 -0.896799 1.273654 1.310926 9 6 0 1.440278 0.001701 0.305072 10 1 0 1.802884 0.002519 1.318125 11 6 0 1.068883 1.208608 -0.254300 12 1 0 1.355918 2.130850 0.215827 13 1 0 0.891783 1.274153 -1.310466 14 6 0 1.071739 -1.207171 -0.252953 15 1 0 1.361560 -2.127473 0.219306 16 1 0 0.897066 -1.274398 -1.309386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076018 0.000000 3 C 1.381482 2.113233 0.000000 4 H 2.132166 2.436790 1.074193 0.000000 5 H 2.128674 3.058780 1.072894 1.810818 0.000000 6 C 1.381076 2.112852 2.416159 3.382349 2.704456 7 H 2.132344 2.436937 3.382786 4.257909 3.760508 8 H 2.128426 3.058547 2.704430 3.760096 2.550699 9 C 2.944046 3.625356 2.786962 3.556466 2.845407 10 H 3.626255 4.465545 3.294339 4.111203 2.985794 11 C 2.785563 3.291172 3.267270 4.127399 3.532625 12 H 3.554145 4.106581 4.127864 5.070251 4.227912 13 H 2.841412 2.979450 3.529463 4.223502 4.069856 14 C 2.786775 3.293247 2.200000 2.599166 2.512542 15 H 3.556021 4.110013 2.598748 2.754694 2.646236 16 H 2.844689 2.983956 2.512282 2.646588 3.173070 6 7 8 9 10 6 C 0.000000 7 H 1.074272 0.000000 8 H 1.072907 1.810910 0.000000 9 C 2.786410 3.554427 2.844562 0.000000 10 H 3.293025 4.108143 2.983978 1.075993 0.000000 11 C 2.199995 2.597034 2.513577 1.381107 2.113274 12 H 2.597572 2.749847 2.647406 2.132688 2.438162 13 H 2.511544 2.644518 3.173440 2.128366 3.058864 14 C 3.267834 4.127609 3.532046 1.381515 2.113341 15 H 4.127855 5.070073 4.226048 2.132354 2.437014 16 H 3.532383 4.226457 4.071432 2.128376 3.058568 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 H 1.072915 1.810779 0.000000 14 C 2.415781 3.382735 2.703273 0.000000 15 H 3.382218 4.258328 3.759249 1.074235 0.000000 16 H 2.703340 3.759326 2.548557 1.072884 1.811185 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 1.439890 0.000880 -0.304875 2 1 0 1.801257 0.000442 -1.318398 3 6 0 1.069322 1.209225 0.252866 4 1 0 1.357947 2.129762 -0.219572 5 1 0 0.894820 1.277044 1.309299 6 6 0 1.071481 -1.206933 0.254439 7 1 0 1.359626 -2.128146 -0.217154 8 1 0 0.896799 -1.273654 1.310926 9 6 0 -1.440278 -0.001701 0.305072 10 1 0 -1.802884 -0.002519 1.318125 11 6 0 -1.068883 -1.208608 -0.254300 12 1 0 -1.355918 -2.130850 0.215827 13 1 0 -0.891783 -1.274153 -1.310466 14 6 0 -1.071739 1.207171 -0.252953 15 1 0 -1.361560 2.127473 0.219306 16 1 0 -0.897066 1.274398 -1.309386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617451 3.6644103 2.3303870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7291333779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615184371 A.U. after 11 cycles Convg = 0.7904D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08960 -1.03947 -0.94007 -0.87947 Alpha occ. eigenvalues -- -0.75808 -0.74724 -0.65313 -0.63694 -0.60336 Alpha occ. eigenvalues -- -0.57884 -0.52963 -0.51246 -0.50415 -0.49610 Alpha occ. eigenvalues -- -0.47987 -0.30275 -0.30060 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28186 0.28806 0.31318 Alpha virt. eigenvalues -- 0.31959 0.32719 0.32983 0.37696 0.38173 Alpha virt. eigenvalues -- 0.38742 0.38754 0.41748 0.53942 0.54000 Alpha virt. eigenvalues -- 0.58239 0.58634 0.87532 0.88079 0.88573 Alpha virt. eigenvalues -- 0.93203 0.98203 0.99654 1.06227 1.07158 Alpha virt. eigenvalues -- 1.07223 1.08353 1.11650 1.13226 1.18316 Alpha virt. eigenvalues -- 1.24316 1.30018 1.30320 1.31638 1.33882 Alpha virt. eigenvalues -- 1.34743 1.38107 1.40402 1.41080 1.43304 Alpha virt. eigenvalues -- 1.46194 1.51070 1.60773 1.64795 1.65643 Alpha virt. eigenvalues -- 1.75765 1.86359 1.97292 2.23377 2.26186 Alpha virt. eigenvalues -- 2.66227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272761 0.405898 0.441168 -0.046160 -0.051651 0.441465 2 H 0.405898 0.464413 -0.040937 -0.002147 0.002198 -0.040986 3 C 0.441168 -0.040937 5.303959 0.389736 0.397065 -0.105941 4 H -0.046160 -0.002147 0.389736 0.471018 -0.023628 0.003067 5 H -0.051651 0.002198 0.397065 -0.023628 0.469775 0.000585 6 C 0.441465 -0.040986 -0.105941 0.003067 0.000585 5.304458 7 H -0.046125 -0.002143 0.003062 -0.000058 -0.000016 0.389723 8 H -0.051656 0.002199 0.000574 -0.000016 0.001813 0.397097 9 C -0.038522 0.000028 -0.036261 0.000509 -0.003724 -0.036305 10 H 0.000027 0.000003 0.000137 -0.000007 0.000265 0.000126 11 C -0.036411 0.000133 -0.016832 0.000123 0.000323 0.096033 12 H 0.000511 -0.000007 0.000123 0.000000 -0.000005 -0.006558 13 H -0.003766 0.000271 0.000325 -0.000005 0.000002 -0.011899 14 C -0.036293 0.000133 0.096666 -0.006551 -0.011860 -0.016826 15 H 0.000510 -0.000007 -0.006552 -0.000046 -0.000245 0.000123 16 H -0.003739 0.000268 -0.011870 -0.000246 0.000524 0.000322 7 8 9 10 11 12 1 C -0.046125 -0.051656 -0.038522 0.000027 -0.036411 0.000511 2 H -0.002143 0.002199 0.000028 0.000003 0.000133 -0.000007 3 C 0.003062 0.000574 -0.036261 0.000137 -0.016832 0.000123 4 H -0.000058 -0.000016 0.000509 -0.000007 0.000123 0.000000 5 H -0.000016 0.001813 -0.003724 0.000265 0.000323 -0.000005 6 C 0.389723 0.397097 -0.036305 0.000126 0.096033 -0.006558 7 H 0.470898 -0.023618 0.000512 -0.000007 -0.006574 -0.000048 8 H -0.023618 0.469673 -0.003735 0.000268 -0.011806 -0.000246 9 C 0.000512 -0.003735 5.272799 0.405873 0.441506 -0.046048 10 H -0.000007 0.000268 0.405873 0.464230 -0.040891 -0.002133 11 C -0.006574 -0.011806 0.441506 -0.040891 5.304289 0.389726 12 H -0.000048 -0.000246 -0.046048 -0.002133 0.389726 0.470766 13 H -0.000247 0.000525 -0.051692 0.002195 0.397133 -0.023622 14 C 0.000123 0.000321 0.441090 -0.040897 -0.106040 0.003061 15 H 0.000000 -0.000005 -0.046142 -0.002141 0.003068 -0.000058 16 H -0.000005 0.000002 -0.051716 0.002196 0.000586 -0.000016 13 14 15 16 1 C -0.003766 -0.036293 0.000510 -0.003739 2 H 0.000271 0.000133 -0.000007 0.000268 3 C 0.000325 0.096666 -0.006552 -0.011870 4 H -0.000005 -0.006551 -0.000046 -0.000246 5 H 0.000002 -0.011860 -0.000245 0.000524 6 C -0.011899 -0.016826 0.000123 0.000322 7 H -0.000247 0.000123 0.000000 -0.000005 8 H 0.000525 0.000321 -0.000005 0.000002 9 C -0.051692 0.441090 -0.046142 -0.051716 10 H 0.002195 -0.040897 -0.002141 0.002196 11 C 0.397133 -0.106040 0.003068 0.000586 12 H -0.023622 0.003061 -0.000058 -0.000016 13 H 0.469738 0.000583 -0.000016 0.001817 14 C 0.000583 5.304021 0.389744 0.397109 15 H -0.000016 0.389744 0.470910 -0.023585 16 H 0.001817 0.397109 -0.023585 0.469730 Mulliken atomic charges: 1 1 C -0.248018 2 H 0.210684 3 C -0.414421 4 H 0.214411 5 H 0.218581 6 C -0.414486 7 H 0.214524 8 H 0.218611 9 C -0.248171 10 H 0.210754 11 C -0.414367 12 H 0.214555 13 H 0.218657 14 C -0.414383 15 H 0.214443 16 H 0.218625 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037334 3 C 0.018571 6 C 0.018650 9 C -0.037417 11 C 0.018845 14 C 0.018685 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0029 Z= -0.0003 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9791 YY= -35.6220 ZZ= -36.6082 XY= -0.0082 XZ= -1.9036 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2427 YY= 3.1144 ZZ= 2.1282 XY= -0.0082 XZ= -1.9036 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0098 YYY= -0.0290 ZZZ= 0.0010 XYY= -0.0007 XXY= 0.0157 XXZ= 0.0119 XZZ= 0.0046 YZZ= 0.0022 YYZ= 0.0016 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8667 YYYY= -307.7461 ZZZZ= -87.0980 XXXY= -0.0538 XXXZ= -13.5336 YYYX= -0.0053 YYYZ= 0.0013 ZZZX= -2.5980 ZZZY= -0.0032 XXYY= -116.3596 XXZZ= -78.7571 YYZZ= -68.7671 XXYZ= -0.0070 YYXZ= -4.1312 ZZXY= -0.0112 N-N= 2.277291333779D+02 E-N=-9.937313572259D+02 KE= 2.311164942277D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034318 -0.000107163 -0.000091535 2 1 -0.000097861 -0.000015540 0.000039420 3 6 0.010972348 0.000148494 -0.002560960 4 1 0.000122386 -0.000079975 -0.000040779 5 1 -0.000028220 0.000006500 0.000023964 6 6 0.010909285 0.000073307 -0.002557763 7 1 0.000004029 -0.000014634 -0.000000290 8 1 0.000034080 -0.000000878 -0.000002496 9 6 -0.000049804 -0.000114740 0.000020958 10 1 0.000073238 0.000033075 -0.000030711 11 6 -0.010962776 0.000053112 0.002556752 12 1 -0.000007842 -0.000003847 0.000062547 13 1 0.000087746 -0.000001029 -0.000005197 14 6 -0.011038085 0.000143116 0.002624372 15 1 -0.000085536 -0.000048615 -0.000023114 16 1 0.000032695 -0.000071182 -0.000015167 ------------------------------------------------------------------- Cartesian Forces: Max 0.011038085 RMS 0.003253564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002337543 RMS 0.000462107 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028419 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439826 -0.000841 -0.304903 2 1 0 -1.801199 -0.000409 -1.318424 3 6 0 -1.069049 -1.209263 0.252842 4 1 0 -1.357828 -2.129892 -0.219639 5 1 0 -0.894687 -1.277128 1.309375 6 6 0 -1.071480 1.206996 0.254441 7 1 0 -1.359645 2.128206 -0.217144 8 1 0 -0.896809 1.273713 1.310943 9 6 0 1.440213 0.001739 0.305100 10 1 0 1.802824 0.002551 1.318152 11 6 0 1.068881 1.208671 -0.254303 12 1 0 1.355936 2.130910 0.215815 13 1 0 0.891793 1.274208 -1.310484 14 6 0 1.071466 -1.207217 -0.252926 15 1 0 1.361440 -2.127609 0.219375 16 1 0 0.896939 -1.274467 -1.309462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076018 0.000000 3 C 1.381607 2.113350 0.000000 4 H 2.132335 2.436925 1.074333 0.000000 5 H 2.128845 3.058938 1.072972 1.810964 0.000000 6 C 1.381092 2.112870 2.416260 3.382539 2.704628 7 H 2.132363 2.436963 3.382902 4.258099 3.760684 8 H 2.128453 3.058574 2.704516 3.760285 2.550842 9 C 2.943932 3.625270 2.786691 3.556436 2.845316 10 H 3.626168 4.465481 3.294090 4.111185 2.985669 11 C 2.785515 3.291138 3.267162 4.127484 3.532688 12 H 3.554124 4.106569 4.127793 5.070362 4.227990 13 H 2.841371 2.979416 3.529379 4.223582 4.069949 14 C 2.786509 3.293004 2.199457 2.598829 2.512256 15 H 3.555995 4.109999 2.598414 2.754480 2.646039 16 H 2.844597 2.983832 2.512002 2.646402 3.173049 6 7 8 9 10 6 C 0.000000 7 H 1.074271 0.000000 8 H 1.072920 1.810918 0.000000 9 C 2.786362 3.554406 2.844522 0.000000 10 H 3.292991 4.108132 2.983944 1.075993 0.000000 11 C 2.199993 2.597049 2.513596 1.381125 2.113294 12 H 2.597587 2.749880 2.647443 2.132709 2.438189 13 H 2.511563 2.644556 3.173480 2.128393 3.058891 14 C 3.267730 4.127544 3.531969 1.381644 2.113459 15 H 4.127944 5.070188 4.226133 2.132528 2.437152 16 H 3.532439 4.226524 4.071519 2.128534 3.058718 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.072928 1.810789 0.000000 14 C 2.415890 3.382859 2.703365 0.000000 15 H 3.382414 4.258524 3.759441 1.074372 0.000000 16 H 2.703497 3.759486 2.548680 1.072963 1.811341 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 1.439826 0.000866 -0.304904 2 1 0 1.801199 0.000437 -1.318425 3 6 0 1.069038 1.209285 0.252842 4 1 0 1.357810 2.129917 -0.219639 5 1 0 0.894676 1.277148 1.309375 6 6 0 1.071490 -1.206974 0.254441 7 1 0 1.359662 -2.128181 -0.217144 8 1 0 0.896820 -1.273692 1.310942 9 6 0 -1.440213 -0.001738 0.305100 10 1 0 -1.802824 -0.002553 1.318151 11 6 0 -1.068871 -1.208667 -0.254303 12 1 0 -1.355918 -2.130909 0.215814 13 1 0 -0.891782 -1.274203 -1.310485 14 6 0 -1.071476 1.207221 -0.252926 15 1 0 -1.361458 2.127611 0.219375 16 1 0 -0.896950 1.274472 -1.309462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613622 3.6649195 2.3305121 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7283006278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615196030 A.U. after 8 cycles Convg = 0.4285D-08 -V/T = 2.0022 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 0.000053221 -0.000074002 -0.000037997 2 1 -0.000096116 -0.000019361 0.000041372 3 6 0.010991683 0.000098458 -0.002584503 4 1 0.000147721 0.000007310 0.000006066 5 1 -0.000047941 0.000014146 -0.000031068 6 6 0.010828118 -0.000000272 -0.002565766 7 1 0.000007458 -0.000014493 -0.000004358 8 1 0.000042405 -0.000002033 -0.000015048 9 6 -0.000068914 -0.000083454 -0.000031776 10 1 0.000071518 0.000029659 -0.000032428 11 6 -0.010881362 -0.000023239 0.002564723 12 1 -0.000011107 -0.000003628 0.000066739 13 1 0.000079452 -0.000001867 0.000007395 14 6 -0.011057615 0.000102284 0.002645891 15 1 -0.000110485 0.000036980 -0.000069753 16 1 0.000051965 -0.000066488 0.000040510 ------------------------------------------------------------------- Cartesian Forces: Max 0.011057615 RMS 0.003245859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002326049 RMS 0.000458817 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006928 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439826 -0.000919 -0.304903 2 1 0 -1.801199 -0.000475 -1.318424 3 6 0 -1.069321 -1.209288 0.252868 4 1 0 -1.357965 -2.129822 -0.219562 5 1 0 -0.894830 -1.277103 1.309316 6 6 0 -1.071208 1.206971 0.254415 7 1 0 -1.359508 2.128276 -0.217221 8 1 0 -0.896666 1.273738 1.311002 9 6 0 1.440213 0.001663 0.305100 10 1 0 1.802824 0.002487 1.318152 11 6 0 1.068610 1.208653 -0.254273 12 1 0 1.355798 2.130986 0.215896 13 1 0 0.891656 1.274221 -1.310542 14 6 0 1.071737 -1.207234 -0.252956 15 1 0 1.361578 -2.127533 0.219294 16 1 0 0.897076 -1.274453 -1.309404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076018 0.000000 3 C 1.381499 2.113252 0.000000 4 H 2.132185 2.436816 1.074192 0.000000 5 H 2.128701 3.058807 1.072906 1.810826 0.000000 6 C 1.381200 2.112968 2.416260 3.382465 2.704542 7 H 2.132513 2.437072 3.382976 4.258099 3.760697 8 H 2.128596 3.058706 2.704602 3.760271 2.550842 9 C 2.943932 3.625270 2.786914 3.556445 2.845367 10 H 3.626168 4.465481 3.294305 4.111191 2.985760 11 C 2.785297 3.290929 3.267167 4.127334 3.532547 12 H 3.554119 4.106567 4.127953 5.070366 4.227997 13 H 2.841320 2.979326 3.529518 4.223570 4.069943 14 C 2.786727 3.293213 2.199998 2.599180 2.512561 15 H 3.556000 4.110001 2.598763 2.754726 2.646272 16 H 2.844648 2.983922 2.512301 2.646625 3.173110 6 7 8 9 10 6 C 0.000000 7 H 1.074412 0.000000 8 H 1.072986 1.811056 0.000000 9 C 2.786139 3.554397 2.844470 0.000000 10 H 3.292777 4.108125 2.983852 1.075993 0.000000 11 C 2.199452 2.596697 2.513291 1.381235 2.113392 12 H 2.597238 2.749633 2.647210 2.132861 2.438300 13 H 2.511264 2.644333 3.173419 2.128525 3.059013 14 C 3.267725 4.127694 3.532109 1.381533 2.113360 15 H 4.127784 5.070184 4.226125 2.132375 2.437042 16 H 3.532300 4.226535 4.071525 2.128402 3.058595 11 12 13 14 15 11 C 0.000000 12 H 1.074352 0.000000 13 H 1.072994 1.810935 0.000000 14 C 2.415890 3.382931 2.703431 0.000000 15 H 3.382342 4.258524 3.759409 1.074233 0.000000 16 H 2.703432 3.759519 2.548681 1.072897 1.811194 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 1.439826 0.000898 -0.304904 2 1 0 1.801199 0.000452 -1.318425 3 6 0 1.069327 1.209269 0.252868 4 1 0 1.357977 2.129801 -0.219562 5 1 0 0.894837 1.277085 1.309315 6 6 0 1.071202 -1.206990 0.254415 7 1 0 1.359496 -2.128296 -0.217222 8 1 0 0.896659 -1.273756 1.311002 9 6 0 -1.440213 -0.001669 0.305100 10 1 0 -1.802824 -0.002490 1.318151 11 6 0 -1.068617 -1.208660 -0.254273 12 1 0 -1.355809 -2.130991 0.215896 13 1 0 -0.891663 -1.274230 -1.310542 14 6 0 -1.071731 1.207227 -0.252956 15 1 0 -1.361567 2.127527 0.219293 16 1 0 -0.897069 1.274445 -1.309404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613628 3.6649193 2.3305120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7283088868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615195897 A.U. after 7 cycles Convg = 0.9963D-08 -V/T = 2.0022 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 0.000053181 -0.000140078 -0.000038102 2 1 -0.000096152 -0.000011748 0.000041378 3 6 0.010891367 0.000221845 -0.002568861 4 1 0.000125767 -0.000080132 -0.000044868 5 1 -0.000019916 0.000007684 0.000011393 6 6 0.010928515 0.000122816 -0.002580921 7 1 0.000029183 -0.000101520 0.000046248 8 1 0.000014428 -0.000008442 -0.000057756 9 6 -0.000068793 -0.000145754 -0.000031815 10 1 0.000071462 0.000036467 -0.000032404 11 6 -0.010982150 0.000093384 0.002578467 12 1 -0.000032458 -0.000089326 0.000016191 13 1 0.000107024 -0.000005553 0.000050245 14 6 -0.010957094 0.000219536 0.002632262 15 1 -0.000088751 -0.000048848 -0.000018920 16 1 0.000024386 -0.000070330 -0.000002537 ------------------------------------------------------------------- Cartesian Forces: Max 0.010982150 RMS 0.003246245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002315594 RMS 0.000458912 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 --- -0.02327 0.00452 0.01791 0.01863 0.02071 Eigenvalues --- 0.02533 0.03354 0.03812 0.03854 0.03921 Eigenvalues --- 0.04144 0.04218 0.04426 0.04914 0.04928 Eigenvalues --- 0.05012 0.05099 0.05631 0.05877 0.06217 Eigenvalues --- 0.06548 0.06582 0.06712 0.09483 0.09883 Eigenvalues --- 0.10293 0.10373 0.12326 0.25377 0.25539 Eigenvalues --- 0.25726 0.26710 0.27794 0.28258 0.28826 Eigenvalues --- 0.28830 0.32190 0.32760 0.33120 0.33525 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R12 1 -0.31209 0.31141 -0.23796 0.23726 -0.23708 R21 R16 R25 R13 R22 1 0.23649 -0.16380 0.16367 -0.16091 0.16063 RFO step: Lambda0=5.828875005D-08 Lambda=-4.99292199D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853471 RMS(Int)= 0.00010912 Iteration 2 RMS(Cart)= 0.00007562 RMS(Int)= 0.00007476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 0.00000 0.00000 -0.00130 -0.00130 2.03208 R2 2.61062 0.00058 0.00000 0.00278 0.00265 2.61328 R3 2.60985 0.00065 0.00000 0.00306 0.00293 2.61279 R4 5.26395 -0.00131 0.00000 -0.07025 -0.07020 5.19375 R5 5.36949 -0.00053 0.00000 -0.03399 -0.03399 5.33550 R6 5.26624 -0.00136 0.00000 -0.07018 -0.07014 5.19611 R7 5.37568 -0.00055 0.00000 -0.03429 -0.03428 5.34140 R8 2.02993 0.00065 0.00000 0.00074 0.00069 2.03062 R9 2.02748 0.00039 0.00000 0.00085 0.00086 2.02833 R10 5.26660 -0.00137 0.00000 -0.07059 -0.07055 5.19605 R11 4.15740 -0.00234 0.00000 -0.10162 -0.10163 4.05577 R12 4.91092 -0.00139 0.00000 -0.07370 -0.07366 4.83726 R13 4.74752 -0.00111 0.00000 -0.05839 -0.05839 4.68914 R14 4.91171 -0.00140 0.00000 -0.07389 -0.07386 4.83785 R15 5.37704 -0.00056 0.00000 -0.03526 -0.03526 5.34178 R16 4.74802 -0.00114 0.00000 -0.05952 -0.05953 4.68848 R17 2.03008 0.00058 0.00000 0.00068 0.00063 2.03071 R18 2.02750 0.00038 0.00000 0.00083 0.00084 2.02834 R19 5.26555 -0.00135 0.00000 -0.07088 -0.07083 5.19472 R20 4.15739 -0.00231 0.00000 -0.10226 -0.10226 4.05513 R21 4.90870 -0.00136 0.00000 -0.07399 -0.07395 4.83475 R22 4.74613 -0.00109 0.00000 -0.05854 -0.05854 4.68759 R23 4.90768 -0.00137 0.00000 -0.07409 -0.07406 4.83363 R24 5.37544 -0.00057 0.00000 -0.03538 -0.03538 5.34006 R25 4.74997 -0.00115 0.00000 -0.06001 -0.06003 4.68995 R26 2.03333 0.00000 0.00000 -0.00118 -0.00118 2.03215 R27 2.60991 0.00064 0.00000 0.00302 0.00290 2.61282 R28 2.61069 0.00061 0.00000 0.00279 0.00267 2.61336 R29 2.02997 0.00059 0.00000 0.00066 0.00061 2.03059 R30 2.02752 0.00037 0.00000 0.00086 0.00088 2.02840 R31 2.03001 0.00060 0.00000 0.00065 0.00060 2.03061 R32 2.02746 0.00041 0.00000 0.00087 0.00089 2.02835 A1 2.06090 0.00004 0.00000 0.00001 0.00000 2.06090 A2 2.06087 0.00004 0.00000 0.00001 -0.00001 2.06086 A3 1.89588 0.00007 0.00000 0.00137 0.00137 1.89725 A4 1.51282 -0.00006 0.00000 -0.00219 -0.00217 1.51065 A5 1.89695 0.00007 0.00000 0.00135 0.00135 1.89830 A6 1.51423 -0.00007 0.00000 -0.00221 -0.00219 1.51205 A7 2.12926 -0.00016 0.00000 -0.00489 -0.00505 2.12421 A8 1.70204 -0.00001 0.00000 -0.00318 -0.00316 1.69888 A9 1.89152 0.00000 0.00000 -0.00368 -0.00373 1.88780 A10 1.70177 -0.00001 0.00000 -0.00335 -0.00332 1.69844 A11 1.89166 0.00001 0.00000 -0.00384 -0.00389 1.88777 A12 0.89681 0.00044 0.00000 0.01262 0.01271 0.90953 A13 1.00144 0.00043 0.00000 0.01192 0.01195 1.01339 A14 1.00184 0.00041 0.00000 0.01187 0.01190 1.01374 A15 0.92952 0.00033 0.00000 0.00921 0.00919 0.93871 A16 2.09430 -0.00019 0.00000 -0.00790 -0.00804 2.08627 A17 2.09030 -0.00002 0.00000 -0.00148 -0.00175 2.08855 A18 1.43948 0.00002 0.00000 0.00322 0.00319 1.44268 A19 2.15887 0.00040 0.00000 0.01422 0.01429 2.17315 A20 2.00710 -0.00016 0.00000 -0.00720 -0.00755 1.99955 A21 2.24277 0.00048 0.00000 0.01817 0.01824 2.26102 A22 1.51362 0.00011 0.00000 0.00887 0.00885 1.52247 A23 1.48528 0.00007 0.00000 0.00493 0.00493 1.49020 A24 1.40832 0.00024 0.00000 0.01129 0.01124 1.41956 A25 2.07529 0.00062 0.00000 0.02288 0.02288 2.09817 A26 0.81132 0.00041 0.00000 0.01084 0.01093 0.82224 A27 0.82045 0.00040 0.00000 0.01168 0.01174 0.83219 A28 0.72372 0.00035 0.00000 0.00919 0.00922 0.73294 A29 2.09510 -0.00020 0.00000 -0.00802 -0.00816 2.08694 A30 2.09048 -0.00002 0.00000 -0.00149 -0.00175 2.08873 A31 1.43997 0.00000 0.00000 0.00329 0.00326 1.44323 A32 2.15834 0.00038 0.00000 0.01440 0.01447 2.17281 A33 2.00712 -0.00015 0.00000 -0.00719 -0.00755 1.99957 A34 2.24040 0.00051 0.00000 0.01846 0.01854 2.25894 A35 1.50988 0.00015 0.00000 0.00915 0.00913 1.51900 A36 1.48388 0.00011 0.00000 0.00511 0.00510 1.48898 A37 1.41048 0.00023 0.00000 0.01123 0.01119 1.42167 A38 2.07672 0.00060 0.00000 0.02297 0.02297 2.09969 A39 0.81171 0.00041 0.00000 0.01091 0.01099 0.82270 A40 0.82065 0.00039 0.00000 0.01174 0.01180 0.83245 A41 0.72384 0.00035 0.00000 0.00928 0.00931 0.73315 A42 0.89679 0.00043 0.00000 0.01270 0.01279 0.90957 A43 1.00164 0.00043 0.00000 0.01234 0.01238 1.01402 A44 1.89803 0.00007 0.00000 0.00122 0.00121 1.89924 A45 1.70112 0.00000 0.00000 -0.00310 -0.00307 1.69805 A46 1.00159 0.00043 0.00000 0.01233 0.01236 1.01395 A47 0.92968 0.00036 0.00000 0.01003 0.01003 0.93971 A48 1.51538 -0.00007 0.00000 -0.00240 -0.00238 1.51300 A49 1.89123 0.00003 0.00000 -0.00323 -0.00327 1.88797 A50 1.89712 0.00006 0.00000 0.00117 0.00116 1.89828 A51 1.70185 0.00000 0.00000 -0.00300 -0.00297 1.69887 A52 1.51438 -0.00008 0.00000 -0.00246 -0.00244 1.51194 A53 1.89118 0.00003 0.00000 -0.00308 -0.00312 1.88806 A54 2.06154 0.00001 0.00000 -0.00008 -0.00010 2.06145 A55 2.06106 0.00004 0.00000 0.00010 0.00008 2.06114 A56 2.12861 -0.00014 0.00000 -0.00482 -0.00496 2.12365 A57 0.81180 0.00041 0.00000 0.01090 0.01099 0.82279 A58 0.82061 0.00041 0.00000 0.01198 0.01205 0.83265 A59 1.44054 -0.00001 0.00000 0.00306 0.00303 1.44357 A60 2.24129 0.00052 0.00000 0.01846 0.01854 2.25982 A61 0.72372 0.00034 0.00000 0.00919 0.00921 0.73293 A62 2.15926 0.00036 0.00000 0.01414 0.01420 2.17346 A63 1.51038 0.00015 0.00000 0.00920 0.00918 1.51957 A64 1.40818 0.00029 0.00000 0.01230 0.01228 1.42046 A65 1.48491 0.00008 0.00000 0.00476 0.00474 1.48965 A66 2.07410 0.00064 0.00000 0.02390 0.02392 2.09802 A67 2.09570 -0.00019 0.00000 -0.00818 -0.00831 2.08739 A68 2.09032 -0.00010 0.00000 -0.00234 -0.00263 2.08769 A69 2.00697 -0.00009 0.00000 -0.00639 -0.00675 2.00022 A70 0.81122 0.00041 0.00000 0.01085 0.01093 0.82216 A71 0.82058 0.00040 0.00000 0.01188 0.01196 0.83254 A72 1.43960 0.00001 0.00000 0.00307 0.00304 1.44264 A73 2.24232 0.00050 0.00000 0.01823 0.01831 2.26064 A74 0.72346 0.00036 0.00000 0.00915 0.00917 0.73264 A75 2.15890 0.00039 0.00000 0.01406 0.01412 2.17302 A76 1.51323 0.00013 0.00000 0.00898 0.00896 1.52219 A77 1.40830 0.00026 0.00000 0.01212 0.01209 1.42039 A78 1.48468 0.00008 0.00000 0.00472 0.00470 1.48939 A79 2.07496 0.00063 0.00000 0.02363 0.02365 2.09861 A80 2.09451 -0.00018 0.00000 -0.00800 -0.00814 2.08637 A81 2.08977 -0.00005 0.00000 -0.00220 -0.00250 2.08727 A82 2.00769 -0.00014 0.00000 -0.00658 -0.00694 2.00075 D1 -0.25467 -0.00044 0.00000 -0.02174 -0.02169 -0.27637 D2 -2.92771 0.00048 0.00000 0.02006 0.02004 -2.90768 D3 2.02214 0.00009 0.00000 -0.00041 -0.00041 2.02173 D4 1.62666 -0.00012 0.00000 -0.00416 -0.00419 1.62247 D5 -3.12125 -0.00008 0.00000 -0.00140 -0.00137 -3.12262 D6 0.48890 0.00084 0.00000 0.04040 0.04036 0.52926 D7 -0.84444 0.00045 0.00000 0.01992 0.01991 -0.82452 D8 -1.23991 0.00024 0.00000 0.01618 0.01613 -1.22378 D9 -2.27614 -0.00054 0.00000 -0.02130 -0.02127 -2.29741 D10 1.33400 0.00038 0.00000 0.02049 0.02046 1.35447 D11 0.00067 -0.00001 0.00000 0.00002 0.00002 0.00069 D12 -0.39481 -0.00022 0.00000 -0.00373 -0.00377 -0.39857 D13 -1.93371 -0.00039 0.00000 -0.01701 -0.01696 -1.95068 D14 1.67644 0.00053 0.00000 0.02479 0.02477 1.70120 D15 0.34310 0.00014 0.00000 0.00431 0.00432 0.34742 D16 -0.05238 -0.00007 0.00000 0.00056 0.00054 -0.05184 D17 0.25254 0.00046 0.00000 0.02216 0.02211 0.27466 D18 2.92799 -0.00046 0.00000 -0.02014 -0.02012 2.90787 D19 -2.02199 -0.00009 0.00000 0.00046 0.00046 -2.02153 D20 -1.62362 0.00011 0.00000 0.00418 0.00421 -1.61941 D21 3.11912 0.00010 0.00000 0.00182 0.00179 3.12092 D22 -0.48862 -0.00082 0.00000 -0.04048 -0.04044 -0.52906 D23 0.84459 -0.00045 0.00000 -0.01987 -0.01986 0.82472 D24 1.24296 -0.00025 0.00000 -0.01616 -0.01611 1.22684 D25 2.27511 0.00056 0.00000 0.02159 0.02155 2.29666 D26 -1.33263 -0.00036 0.00000 -0.02071 -0.02068 -1.35331 D27 0.00057 0.00000 0.00000 -0.00011 -0.00011 0.00047 D28 0.39894 0.00021 0.00000 0.00361 0.00365 0.40259 D29 1.93335 0.00041 0.00000 0.01731 0.01727 1.95061 D30 -1.67440 -0.00051 0.00000 -0.02498 -0.02496 -1.69936 D31 -0.34119 -0.00015 0.00000 -0.00438 -0.00439 -0.34558 D32 0.05718 0.00005 0.00000 -0.00066 -0.00064 0.05654 D33 1.45284 -0.00013 0.00000 -0.00437 -0.00439 1.44845 D34 2.46759 -0.00005 0.00000 -0.00285 -0.00286 2.46473 D35 -2.14917 -0.00005 0.00000 0.00100 0.00101 -2.14816 D36 1.99139 0.00002 0.00000 0.00266 0.00269 1.99408 D37 -2.68252 -0.00007 0.00000 -0.00539 -0.00542 -2.68794 D38 -1.66777 0.00001 0.00000 -0.00387 -0.00389 -1.67167 D39 -0.00135 0.00001 0.00000 -0.00002 -0.00002 -0.00137 D40 -2.14397 0.00009 0.00000 0.00164 0.00166 -2.14231 D41 -3.09530 0.00000 0.00000 -0.00101 -0.00099 -3.09628 D42 -2.08054 0.00008 0.00000 0.00051 0.00054 -2.08001 D43 -0.41412 0.00008 0.00000 0.00437 0.00441 -0.40971 D44 -2.55674 0.00015 0.00000 0.00602 0.00609 -2.55065 D45 2.73300 -0.00004 0.00000 -0.00183 -0.00181 2.73119 D46 -2.53543 0.00004 0.00000 -0.00031 -0.00029 -2.53572 D47 -0.86901 0.00004 0.00000 0.00354 0.00359 -0.86542 D48 -3.01163 0.00011 0.00000 0.00520 0.00527 -3.00636 D49 -1.45251 0.00015 0.00000 0.00435 0.00437 -1.44814 D50 -2.46720 0.00005 0.00000 0.00282 0.00283 -2.46436 D51 2.14690 0.00006 0.00000 -0.00089 -0.00090 2.14600 D52 -1.99568 0.00000 0.00000 -0.00243 -0.00246 -1.99814 D53 2.68261 0.00008 0.00000 0.00547 0.00550 2.68811 D54 1.66793 -0.00002 0.00000 0.00394 0.00396 1.67189 D55 -0.00116 0.00000 0.00000 0.00023 0.00023 -0.00093 D56 2.13945 -0.00006 0.00000 -0.00131 -0.00133 2.13811 D57 3.09782 0.00001 0.00000 0.00092 0.00090 3.09871 D58 2.08313 -0.00009 0.00000 -0.00062 -0.00064 2.08249 D59 0.41405 -0.00007 0.00000 -0.00433 -0.00438 0.40967 D60 2.55465 -0.00013 0.00000 -0.00587 -0.00594 2.54871 D61 -2.73022 0.00005 0.00000 0.00177 0.00175 -2.72847 D62 2.53828 -0.00005 0.00000 0.00024 0.00021 2.53849 D63 0.86919 -0.00004 0.00000 -0.00347 -0.00352 0.86567 D64 3.00980 -0.00009 0.00000 -0.00501 -0.00508 3.00471 D65 0.41392 -0.00006 0.00000 -0.00446 -0.00451 0.40941 D66 0.86874 -0.00003 0.00000 -0.00376 -0.00381 0.86494 D67 2.14756 0.00005 0.00000 -0.00116 -0.00117 2.14638 D68 -0.00135 0.00001 0.00000 -0.00002 -0.00002 -0.00137 D69 2.55430 -0.00013 0.00000 -0.00576 -0.00583 2.54848 D70 3.00913 -0.00010 0.00000 -0.00505 -0.00512 3.00401 D71 -1.99524 -0.00001 0.00000 -0.00246 -0.00249 -1.99773 D72 2.13904 -0.00005 0.00000 -0.00132 -0.00133 2.13770 D73 3.09769 0.00001 0.00000 0.00086 0.00084 3.09853 D74 -2.73067 0.00004 0.00000 0.00156 0.00154 -2.72913 D75 -1.45186 0.00013 0.00000 0.00416 0.00417 -1.44768 D76 2.68243 0.00009 0.00000 0.00530 0.00533 2.68776 D77 2.08260 -0.00008 0.00000 -0.00085 -0.00088 2.08173 D78 2.53743 -0.00005 0.00000 -0.00015 -0.00017 2.53726 D79 -2.46694 0.00003 0.00000 0.00244 0.00246 -2.46449 D80 1.66734 -0.00001 0.00000 0.00359 0.00362 1.67095 D81 -2.01760 -0.00005 0.00000 0.00031 0.00025 -2.01736 D82 -0.94795 0.00034 0.00000 0.01107 0.01125 -0.93670 D83 -0.41402 0.00007 0.00000 0.00451 0.00456 -0.40946 D84 -0.86874 0.00004 0.00000 0.00382 0.00387 -0.86487 D85 -2.14953 -0.00006 0.00000 0.00114 0.00115 -2.14838 D86 -0.00116 0.00000 0.00000 0.00023 0.00023 -0.00093 D87 -2.55504 0.00015 0.00000 0.00582 0.00589 -2.54915 D88 -3.00976 0.00012 0.00000 0.00512 0.00519 -3.00456 D89 1.99263 0.00002 0.00000 0.00245 0.00248 1.99511 D90 -2.14218 0.00008 0.00000 0.00154 0.00155 -2.14062 D91 -3.09439 -0.00001 0.00000 -0.00101 -0.00098 -3.09537 D92 2.73408 -0.00004 0.00000 -0.00170 -0.00168 2.73240 D93 1.45328 -0.00014 0.00000 -0.00438 -0.00439 1.44889 D94 -2.68153 -0.00008 0.00000 -0.00529 -0.00532 -2.68685 D95 -2.07943 0.00009 0.00000 0.00077 0.00080 -2.07863 D96 -2.53415 0.00006 0.00000 0.00008 0.00010 -2.53404 D97 2.46824 -0.00004 0.00000 -0.00260 -0.00261 2.46563 D98 -1.66657 0.00002 0.00000 -0.00351 -0.00354 -1.67010 D99 2.01988 0.00008 0.00000 -0.00027 -0.00021 2.01967 D100 0.94549 -0.00032 0.00000 -0.01102 -0.01120 0.93429 D101 0.00067 -0.00001 0.00000 0.00002 0.00002 0.00069 D102 0.39865 0.00019 0.00000 0.00378 0.00381 0.40246 D103 2.27683 0.00055 0.00000 0.02151 0.02147 2.29831 D104 -1.33024 -0.00038 0.00000 -0.02115 -0.02112 -1.35136 D105 -0.34084 -0.00016 0.00000 -0.00414 -0.00415 -0.34499 D106 0.05714 0.00004 0.00000 -0.00039 -0.00036 0.05677 D107 1.93532 0.00040 0.00000 0.01735 0.01731 1.95263 D108 -1.67175 -0.00053 0.00000 -0.02532 -0.02528 -1.69704 D109 -2.02304 -0.00009 0.00000 0.00062 0.00062 -2.02243 D110 -1.62506 0.00010 0.00000 0.00438 0.00441 -1.62066 D111 0.25312 0.00046 0.00000 0.02212 0.02207 0.27519 D112 2.92923 -0.00047 0.00000 -0.02055 -0.02052 2.90872 D113 0.84432 -0.00045 0.00000 -0.01942 -0.01941 0.82491 D114 1.24230 -0.00026 0.00000 -0.01566 -0.01562 1.22668 D115 3.12049 0.00010 0.00000 0.00208 0.00205 3.12253 D116 -0.48659 -0.00083 0.00000 -0.04059 -0.04054 -0.52713 D117 0.00057 0.00000 0.00000 -0.00011 -0.00011 0.00047 D118 -0.39487 -0.00020 0.00000 -0.00388 -0.00391 -0.39878 D119 -2.27584 -0.00054 0.00000 -0.02138 -0.02134 -2.29719 D120 1.33351 0.00039 0.00000 0.02082 0.02078 1.35429 D121 0.34269 0.00015 0.00000 0.00405 0.00405 0.34674 D122 -0.05276 -0.00005 0.00000 0.00027 0.00025 -0.05251 D123 -1.93373 -0.00040 0.00000 -0.01723 -0.01719 -1.95091 D124 1.67563 0.00053 0.00000 0.02497 0.02494 1.70057 D125 2.02347 0.00008 0.00000 -0.00063 -0.00063 2.02284 D126 1.62802 -0.00012 0.00000 -0.00441 -0.00443 1.62359 D127 -0.25295 -0.00046 0.00000 -0.02191 -0.02187 -0.27482 D128 -2.92678 0.00047 0.00000 0.02029 0.02026 -2.90652 D129 -0.84397 0.00045 0.00000 0.01943 0.01942 -0.82455 D130 -1.23942 0.00025 0.00000 0.01566 0.01562 -1.22380 D131 -3.12039 -0.00010 0.00000 -0.00185 -0.00182 -3.12221 D132 0.48897 0.00083 0.00000 0.04035 0.04031 0.52927 Item Value Threshold Converged? Maximum Force 0.002338 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.051007 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.041449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425653 -0.000928 -0.304534 2 1 0 -1.787850 -0.000513 -1.317028 3 6 0 -1.042605 -1.208790 0.249287 4 1 0 -1.344089 -2.126601 -0.221254 5 1 0 -0.884643 -1.281259 1.308472 6 6 0 -1.044570 1.206562 0.250805 7 1 0 -1.345836 2.124932 -0.218893 8 1 0 -0.886494 1.277992 1.310048 9 6 0 1.425630 0.001661 0.304844 10 1 0 1.788847 0.002540 1.317014 11 6 0 1.041891 1.208244 -0.250676 12 1 0 1.342119 2.127552 0.217696 13 1 0 0.882225 1.277658 -1.309843 14 6 0 1.044875 -1.206782 -0.249400 15 1 0 1.347705 -2.124223 0.220978 16 1 0 0.887417 -1.277877 -1.308760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075328 0.000000 3 C 1.382886 2.113922 0.000000 4 H 2.128866 2.432672 1.074560 0.000000 5 H 2.129255 3.057670 1.073348 1.807140 0.000000 6 C 1.382628 2.113669 2.415353 3.379723 2.708041 7 H 2.129081 2.432857 3.380066 4.251534 3.761340 8 H 2.129133 3.057540 2.708075 3.761055 2.559252 9 C 2.915676 3.599574 2.749630 3.532368 2.826749 10 H 3.600340 4.441954 3.259522 4.088374 2.965765 11 C 2.748413 3.256630 3.230657 4.100605 3.512848 12 H 3.530399 4.084207 4.101108 5.050367 4.215240 13 H 2.823425 2.960249 3.509741 4.210757 4.065150 14 C 2.749661 3.258719 2.146222 2.560080 2.481039 15 H 3.532147 4.087459 2.559767 2.727881 2.622329 16 H 2.826546 2.964588 2.481385 2.623475 3.160714 6 7 8 9 10 6 C 0.000000 7 H 1.074608 0.000000 8 H 1.073353 1.807198 0.000000 9 C 2.748926 3.530383 2.825841 0.000000 10 H 3.258024 4.085315 2.963828 1.075367 0.000000 11 C 2.145881 2.557844 2.481813 1.382643 2.114076 12 H 2.558437 2.723182 2.623300 2.129314 2.433874 13 H 2.480567 2.621507 3.161044 2.128538 3.057494 14 C 3.231132 4.100823 3.512288 1.382930 2.114144 15 H 4.100976 5.050146 4.213406 2.128965 2.432904 16 H 3.512443 4.213590 4.066619 2.128523 3.057243 11 12 13 14 15 11 C 0.000000 12 H 1.074540 0.000000 13 H 1.073381 1.807540 0.000000 14 C 2.415028 3.379987 2.706184 0.000000 15 H 3.379545 4.251780 3.759372 1.074552 0.000000 16 H 2.706327 3.759491 2.555540 1.073355 1.807835 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 1.426739 0.000991 -0.299085 2 1 0 1.792808 0.000607 -1.310185 3 6 0 1.041526 1.208828 0.253286 4 1 0 1.344771 2.126659 -0.216082 5 1 0 0.879508 1.281273 1.311860 6 6 0 1.043582 -1.206524 0.254772 7 1 0 1.346680 -2.124874 -0.213784 8 1 0 0.881456 -1.277978 1.313402 9 6 0 -1.426856 -0.001723 0.299378 10 1 0 -1.793943 -0.002634 1.310150 11 6 0 -1.040945 -1.208282 -0.254690 12 1 0 -1.342926 -2.127609 0.212515 13 1 0 -0.877223 -1.277672 -1.313239 14 6 0 -1.044031 1.206744 -0.253386 15 1 0 -1.348696 2.124166 0.215845 16 1 0 -0.882523 1.277863 -1.312135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681551 3.7779099 2.3753963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9866704904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617171193 A.U. after 10 cycles Convg = 0.7741D-08 -V/T = 2.0020 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 -0.000678765 -0.000093133 0.000460730 2 1 -0.000239490 -0.000010233 -0.000413767 3 6 0.007796216 -0.000340455 -0.002164117 4 1 0.000513974 -0.000352562 -0.000187697 5 1 0.000385172 0.000296550 -0.000084697 6 6 0.007809589 0.000522000 -0.002198750 7 1 0.000390410 0.000281487 -0.000152923 8 1 0.000433177 -0.000295431 -0.000101269 9 6 0.000728511 -0.000111341 -0.000392425 10 1 0.000188611 0.000023039 0.000392211 11 6 -0.007832277 0.000370510 0.002151074 12 1 -0.000412122 0.000315239 0.000165657 13 1 -0.000355458 -0.000183567 0.000118792 14 6 -0.007821084 -0.000186625 0.002193524 15 1 -0.000487246 -0.000365789 0.000102249 16 1 -0.000419217 0.000130310 0.000111408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007832277 RMS 0.002362308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001752503 RMS 0.000360946 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 --- -0.02322 0.00547 0.01776 0.01871 0.02061 Eigenvalues --- 0.02490 0.03324 0.03786 0.03819 0.03954 Eigenvalues --- 0.04165 0.04200 0.04439 0.04933 0.04940 Eigenvalues --- 0.04967 0.05137 0.05665 0.05906 0.06190 Eigenvalues --- 0.06620 0.06644 0.06732 0.09515 0.09957 Eigenvalues --- 0.10323 0.10424 0.12443 0.25153 0.25341 Eigenvalues --- 0.25468 0.26568 0.27520 0.28011 0.28533 Eigenvalues --- 0.28640 0.32051 0.32616 0.32933 0.33391 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R12 1 -0.31227 0.31220 -0.23745 0.23723 -0.23654 R21 R25 R16 R22 R13 1 0.23643 0.16394 -0.16364 0.16089 -0.16074 RFO step: Lambda0=1.173378101D-09 Lambda=-3.01927921D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00857528 RMS(Int)= 0.00010096 Iteration 2 RMS(Cart)= 0.00007239 RMS(Int)= 0.00006716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03208 0.00047 0.00000 0.00070 0.00070 2.03278 R2 2.61328 0.00074 0.00000 0.00460 0.00448 2.61775 R3 2.61279 0.00080 0.00000 0.00477 0.00465 2.61744 R4 5.19375 -0.00069 0.00000 -0.06452 -0.06449 5.12926 R5 5.33550 -0.00040 0.00000 -0.03689 -0.03685 5.29865 R6 5.19611 -0.00073 0.00000 -0.06480 -0.06477 5.13133 R7 5.34140 -0.00042 0.00000 -0.03755 -0.03751 5.30389 R8 2.03062 0.00066 0.00000 0.00136 0.00129 2.03191 R9 2.02833 0.00031 0.00000 0.00136 0.00131 2.02965 R10 5.19605 -0.00073 0.00000 -0.06513 -0.06511 5.13094 R11 4.05577 -0.00175 0.00000 -0.10051 -0.10055 3.95522 R12 4.83726 -0.00112 0.00000 -0.07516 -0.07513 4.76213 R13 4.68914 -0.00100 0.00000 -0.06433 -0.06431 4.62483 R14 4.83785 -0.00112 0.00000 -0.07522 -0.07520 4.76266 R15 5.34178 -0.00044 0.00000 -0.03886 -0.03881 5.30297 R16 4.68848 -0.00100 0.00000 -0.06517 -0.06515 4.62333 R17 2.03071 0.00061 0.00000 0.00131 0.00125 2.03196 R18 2.02834 0.00031 0.00000 0.00136 0.00131 2.02965 R19 5.19472 -0.00071 0.00000 -0.06514 -0.06511 5.12960 R20 4.05513 -0.00174 0.00000 -0.10055 -0.10059 3.95454 R21 4.83475 -0.00109 0.00000 -0.07479 -0.07476 4.75999 R22 4.68759 -0.00098 0.00000 -0.06403 -0.06400 4.62359 R23 4.83363 -0.00110 0.00000 -0.07461 -0.07459 4.75903 R24 5.34006 -0.00044 0.00000 -0.03898 -0.03894 5.30113 R25 4.68995 -0.00101 0.00000 -0.06545 -0.06543 4.62452 R26 2.03215 0.00043 0.00000 0.00067 0.00067 2.03282 R27 2.61282 0.00079 0.00000 0.00476 0.00465 2.61746 R28 2.61336 0.00074 0.00000 0.00459 0.00448 2.61784 R29 2.03059 0.00064 0.00000 0.00135 0.00127 2.03185 R30 2.02840 0.00031 0.00000 0.00134 0.00130 2.02970 R31 2.03061 0.00064 0.00000 0.00134 0.00126 2.03187 R32 2.02835 0.00034 0.00000 0.00135 0.00131 2.02966 A1 2.06090 0.00001 0.00000 -0.00057 -0.00059 2.06031 A2 2.06086 0.00000 0.00000 -0.00059 -0.00061 2.06025 A3 1.89725 0.00007 0.00000 0.00197 0.00196 1.89921 A4 1.51065 -0.00002 0.00000 -0.00162 -0.00161 1.50904 A5 1.89830 0.00007 0.00000 0.00192 0.00191 1.90021 A6 1.51205 -0.00003 0.00000 -0.00170 -0.00169 1.51036 A7 2.12421 -0.00010 0.00000 -0.00469 -0.00490 2.11931 A8 1.69888 -0.00001 0.00000 -0.00412 -0.00409 1.69479 A9 1.88780 -0.00004 0.00000 -0.00518 -0.00522 1.88258 A10 1.69844 -0.00001 0.00000 -0.00415 -0.00413 1.69431 A11 1.88777 -0.00003 0.00000 -0.00520 -0.00524 1.88253 A12 0.90953 0.00039 0.00000 0.01263 0.01270 0.92223 A13 1.01339 0.00036 0.00000 0.01174 0.01177 1.02516 A14 1.01374 0.00035 0.00000 0.01167 0.01170 1.02544 A15 0.93871 0.00027 0.00000 0.00871 0.00870 0.94740 A16 2.08627 -0.00005 0.00000 -0.00544 -0.00560 2.08067 A17 2.08855 -0.00019 0.00000 -0.00495 -0.00513 2.08342 A18 1.44268 0.00002 0.00000 0.00413 0.00411 1.44678 A19 2.17315 0.00040 0.00000 0.01634 0.01643 2.18959 A20 1.99955 0.00002 0.00000 -0.00582 -0.00610 1.99345 A21 2.26102 0.00029 0.00000 0.01639 0.01645 2.27747 A22 1.52247 -0.00009 0.00000 0.00551 0.00546 1.52793 A23 1.49020 -0.00001 0.00000 0.00440 0.00437 1.49458 A24 1.41956 0.00014 0.00000 0.00906 0.00901 1.42857 A25 2.09817 0.00042 0.00000 0.02017 0.02023 2.11839 A26 0.82224 0.00040 0.00000 0.01180 0.01190 0.83415 A27 0.83219 0.00032 0.00000 0.01154 0.01162 0.84381 A28 0.73294 0.00035 0.00000 0.01037 0.01043 0.74337 A29 2.08694 -0.00006 0.00000 -0.00556 -0.00572 2.08122 A30 2.08873 -0.00019 0.00000 -0.00499 -0.00517 2.08356 A31 1.44323 0.00000 0.00000 0.00411 0.00409 1.44731 A32 2.17281 0.00039 0.00000 0.01639 0.01649 2.18930 A33 1.99957 0.00003 0.00000 -0.00577 -0.00606 1.99351 A34 2.25894 0.00032 0.00000 0.01680 0.01687 2.27582 A35 1.51900 -0.00005 0.00000 0.00601 0.00597 1.52498 A36 1.48898 0.00003 0.00000 0.00474 0.00471 1.49370 A37 1.42167 0.00013 0.00000 0.00884 0.00880 1.43047 A38 2.09969 0.00040 0.00000 0.02002 0.02007 2.11976 A39 0.82270 0.00041 0.00000 0.01178 0.01187 0.83458 A40 0.83245 0.00031 0.00000 0.01152 0.01159 0.84404 A41 0.73315 0.00035 0.00000 0.01038 0.01044 0.74359 A42 0.90957 0.00039 0.00000 0.01273 0.01280 0.92238 A43 1.01402 0.00035 0.00000 0.01196 0.01200 1.02602 A44 1.89924 0.00007 0.00000 0.00170 0.00170 1.90094 A45 1.69805 -0.00001 0.00000 -0.00390 -0.00388 1.69417 A46 1.01395 0.00035 0.00000 0.01195 0.01199 1.02594 A47 0.93971 0.00026 0.00000 0.00906 0.00906 0.94877 A48 1.51300 -0.00003 0.00000 -0.00200 -0.00199 1.51102 A49 1.88797 -0.00004 0.00000 -0.00478 -0.00481 1.88315 A50 1.89828 0.00006 0.00000 0.00170 0.00169 1.89997 A51 1.69887 -0.00001 0.00000 -0.00397 -0.00395 1.69492 A52 1.51194 -0.00004 0.00000 -0.00201 -0.00200 1.50994 A53 1.88806 -0.00003 0.00000 -0.00478 -0.00482 1.88324 A54 2.06145 -0.00001 0.00000 -0.00062 -0.00065 2.06080 A55 2.06114 0.00001 0.00000 -0.00043 -0.00045 2.06069 A56 2.12365 -0.00010 0.00000 -0.00473 -0.00491 2.11874 A57 0.82279 0.00040 0.00000 0.01174 0.01183 0.83462 A58 0.83265 0.00031 0.00000 0.01157 0.01165 0.84430 A59 1.44357 0.00000 0.00000 0.00389 0.00386 1.44743 A60 2.25982 0.00031 0.00000 0.01660 0.01667 2.27649 A61 0.73293 0.00035 0.00000 0.01045 0.01051 0.74344 A62 2.17346 0.00038 0.00000 0.01607 0.01616 2.18962 A63 1.51957 -0.00006 0.00000 0.00592 0.00589 1.52545 A64 1.42046 0.00014 0.00000 0.00968 0.00965 1.43011 A65 1.48965 0.00002 0.00000 0.00447 0.00444 1.49409 A66 2.09802 0.00043 0.00000 0.02098 0.02105 2.11908 A67 2.08739 -0.00005 0.00000 -0.00571 -0.00586 2.08153 A68 2.08769 -0.00019 0.00000 -0.00505 -0.00527 2.08241 A69 2.00022 0.00001 0.00000 -0.00573 -0.00600 1.99421 A70 0.82216 0.00040 0.00000 0.01179 0.01189 0.83405 A71 0.83254 0.00031 0.00000 0.01156 0.01164 0.84417 A72 1.44264 0.00002 0.00000 0.00402 0.00399 1.44663 A73 2.26064 0.00029 0.00000 0.01637 0.01644 2.27708 A74 0.73264 0.00036 0.00000 0.01047 0.01054 0.74317 A75 2.17302 0.00041 0.00000 0.01619 0.01628 2.18930 A76 1.52219 -0.00008 0.00000 0.00554 0.00550 1.52769 A77 1.42039 0.00012 0.00000 0.00950 0.00947 1.42986 A78 1.48939 0.00002 0.00000 0.00438 0.00435 1.49373 A79 2.09861 0.00041 0.00000 0.02077 0.02084 2.11945 A80 2.08637 -0.00005 0.00000 -0.00551 -0.00566 2.08072 A81 2.08727 -0.00015 0.00000 -0.00489 -0.00511 2.08217 A82 2.00075 -0.00002 0.00000 -0.00598 -0.00625 1.99450 D1 -0.27637 -0.00026 0.00000 -0.02096 -0.02094 -0.29731 D2 -2.90768 0.00023 0.00000 0.01601 0.01596 -2.89171 D3 2.02173 0.00008 0.00000 -0.00051 -0.00050 2.02123 D4 1.62247 -0.00010 0.00000 -0.00426 -0.00427 1.61820 D5 -3.12262 0.00011 0.00000 0.00176 0.00176 -3.12086 D6 0.52926 0.00059 0.00000 0.03873 0.03866 0.56792 D7 -0.82452 0.00045 0.00000 0.02222 0.02220 -0.80232 D8 -1.22378 0.00027 0.00000 0.01847 0.01843 -1.20535 D9 -2.29741 -0.00034 0.00000 -0.02041 -0.02039 -2.31780 D10 1.35447 0.00015 0.00000 0.01657 0.01651 1.37098 D11 0.00069 0.00000 0.00000 0.00005 0.00005 0.00074 D12 -0.39857 -0.00018 0.00000 -0.00370 -0.00372 -0.40229 D13 -1.95068 -0.00021 0.00000 -0.01585 -0.01583 -1.96650 D14 1.70120 0.00027 0.00000 0.02112 0.02108 1.72228 D15 0.34742 0.00012 0.00000 0.00461 0.00462 0.35204 D16 -0.05184 -0.00005 0.00000 0.00085 0.00084 -0.05099 D17 0.27466 0.00028 0.00000 0.02142 0.02139 0.29605 D18 2.90787 -0.00021 0.00000 -0.01593 -0.01589 2.89198 D19 -2.02153 -0.00008 0.00000 0.00050 0.00050 -2.02104 D20 -1.61941 0.00009 0.00000 0.00409 0.00409 -1.61532 D21 3.12092 -0.00008 0.00000 -0.00130 -0.00130 3.11962 D22 -0.52906 -0.00058 0.00000 -0.03866 -0.03858 -0.56764 D23 0.82472 -0.00045 0.00000 -0.02222 -0.02220 0.80253 D24 1.22684 -0.00027 0.00000 -0.01864 -0.01860 1.20824 D25 2.29666 0.00036 0.00000 0.02077 0.02075 2.31741 D26 -1.35331 -0.00013 0.00000 -0.01659 -0.01653 -1.36984 D27 0.00047 0.00000 0.00000 -0.00015 -0.00015 0.00032 D28 0.40259 0.00017 0.00000 0.00343 0.00345 0.40604 D29 1.95061 0.00023 0.00000 0.01618 0.01615 1.96677 D30 -1.69936 -0.00026 0.00000 -0.02117 -0.02113 -1.72048 D31 -0.34558 -0.00013 0.00000 -0.00473 -0.00474 -0.35032 D32 0.05654 0.00004 0.00000 -0.00115 -0.00115 0.05540 D33 1.44845 -0.00014 0.00000 -0.00471 -0.00475 1.44370 D34 2.46473 0.00001 0.00000 -0.00147 -0.00148 2.46324 D35 -2.14816 -0.00002 0.00000 0.00183 0.00184 -2.14632 D36 1.99408 -0.00007 0.00000 -0.00020 -0.00020 1.99388 D37 -2.68794 -0.00011 0.00000 -0.00662 -0.00667 -2.69462 D38 -1.67167 0.00004 0.00000 -0.00338 -0.00340 -1.67507 D39 -0.00137 0.00001 0.00000 -0.00008 -0.00008 -0.00145 D40 -2.14231 -0.00004 0.00000 -0.00211 -0.00212 -2.14443 D41 -3.09628 -0.00001 0.00000 -0.00101 -0.00102 -3.09730 D42 -2.08001 0.00013 0.00000 0.00222 0.00225 -2.07775 D43 -0.40971 0.00010 0.00000 0.00552 0.00558 -0.40413 D44 -2.55065 0.00006 0.00000 0.00349 0.00354 -2.54712 D45 2.73119 -0.00003 0.00000 -0.00208 -0.00209 2.72910 D46 -2.53572 0.00011 0.00000 0.00116 0.00118 -2.53454 D47 -0.86542 0.00008 0.00000 0.00446 0.00450 -0.86092 D48 -3.00636 0.00004 0.00000 0.00242 0.00246 -3.00390 D49 -1.44814 0.00015 0.00000 0.00471 0.00476 -1.44338 D50 -2.46436 -0.00001 0.00000 0.00146 0.00147 -2.46289 D51 2.14600 0.00003 0.00000 -0.00167 -0.00168 2.14432 D52 -1.99814 0.00009 0.00000 0.00062 0.00062 -1.99752 D53 2.68811 0.00012 0.00000 0.00669 0.00674 2.69486 D54 1.67189 -0.00004 0.00000 0.00343 0.00346 1.67535 D55 -0.00093 0.00000 0.00000 0.00031 0.00030 -0.00063 D56 2.13811 0.00006 0.00000 0.00260 0.00260 2.14072 D57 3.09871 0.00002 0.00000 0.00088 0.00088 3.09960 D58 2.08249 -0.00014 0.00000 -0.00237 -0.00240 2.08009 D59 0.40967 -0.00010 0.00000 -0.00550 -0.00556 0.40411 D60 2.54871 -0.00004 0.00000 -0.00321 -0.00326 2.54546 D61 -2.72847 0.00004 0.00000 0.00195 0.00196 -2.72651 D62 2.53849 -0.00012 0.00000 -0.00131 -0.00133 2.53716 D63 0.86567 -0.00008 0.00000 -0.00444 -0.00448 0.86119 D64 3.00471 -0.00002 0.00000 -0.00215 -0.00218 3.00253 D65 0.40941 -0.00009 0.00000 -0.00572 -0.00578 0.40363 D66 0.86494 -0.00007 0.00000 -0.00463 -0.00468 0.86026 D67 2.14638 0.00002 0.00000 -0.00205 -0.00207 2.14431 D68 -0.00137 0.00001 0.00000 -0.00008 -0.00008 -0.00145 D69 2.54848 -0.00004 0.00000 -0.00322 -0.00327 2.54521 D70 3.00401 -0.00002 0.00000 -0.00214 -0.00217 3.00184 D71 -1.99773 0.00007 0.00000 0.00045 0.00044 -1.99729 D72 2.13770 0.00006 0.00000 0.00242 0.00243 2.14013 D73 3.09853 0.00002 0.00000 0.00075 0.00075 3.09927 D74 -2.72913 0.00004 0.00000 0.00183 0.00184 -2.72728 D75 -1.44768 0.00013 0.00000 0.00442 0.00446 -1.44323 D76 2.68776 0.00012 0.00000 0.00639 0.00644 2.69420 D77 2.08173 -0.00012 0.00000 -0.00235 -0.00238 2.07934 D78 2.53726 -0.00010 0.00000 -0.00126 -0.00129 2.53597 D79 -2.46449 -0.00001 0.00000 0.00132 0.00133 -2.46316 D80 1.67095 -0.00002 0.00000 0.00329 0.00331 1.67427 D81 -2.01736 -0.00013 0.00000 -0.00175 -0.00180 -2.01916 D82 -0.93670 0.00037 0.00000 0.01232 0.01246 -0.92424 D83 -0.40946 0.00010 0.00000 0.00575 0.00580 -0.40365 D84 -0.86487 0.00008 0.00000 0.00467 0.00472 -0.86015 D85 -2.14838 -0.00003 0.00000 0.00209 0.00211 -2.14627 D86 -0.00093 0.00000 0.00000 0.00031 0.00030 -0.00063 D87 -2.54915 0.00006 0.00000 0.00329 0.00333 -2.54582 D88 -3.00456 0.00004 0.00000 0.00221 0.00224 -3.00232 D89 1.99511 -0.00006 0.00000 -0.00037 -0.00036 1.99475 D90 -2.14062 -0.00003 0.00000 -0.00216 -0.00217 -2.14279 D91 -3.09537 -0.00002 0.00000 -0.00100 -0.00100 -3.09637 D92 2.73240 -0.00004 0.00000 -0.00208 -0.00209 2.73032 D93 1.44889 -0.00014 0.00000 -0.00465 -0.00469 1.44420 D94 -2.68685 -0.00011 0.00000 -0.00644 -0.00650 -2.69335 D95 -2.07863 0.00012 0.00000 0.00214 0.00217 -2.07646 D96 -2.53404 0.00010 0.00000 0.00106 0.00109 -2.53296 D97 2.46563 0.00000 0.00000 -0.00151 -0.00152 2.46411 D98 -1.67010 0.00003 0.00000 -0.00330 -0.00333 -1.67343 D99 2.01967 0.00015 0.00000 0.00170 0.00174 2.02141 D100 0.93429 -0.00035 0.00000 -0.01210 -0.01225 0.92204 D101 0.00069 0.00000 0.00000 0.00005 0.00005 0.00074 D102 0.40246 0.00017 0.00000 0.00370 0.00371 0.40617 D103 2.29831 0.00035 0.00000 0.02054 0.02052 2.31883 D104 -1.35136 -0.00015 0.00000 -0.01717 -0.01711 -1.36847 D105 -0.34499 -0.00014 0.00000 -0.00456 -0.00457 -0.34956 D106 0.05677 0.00003 0.00000 -0.00091 -0.00091 0.05587 D107 1.95263 0.00022 0.00000 0.01593 0.01590 1.96853 D108 -1.69704 -0.00029 0.00000 -0.02178 -0.02173 -1.71877 D109 -2.02243 -0.00008 0.00000 0.00081 0.00080 -2.02162 D110 -1.62066 0.00009 0.00000 0.00446 0.00446 -1.61620 D111 0.27519 0.00028 0.00000 0.02130 0.02127 0.29646 D112 2.90872 -0.00023 0.00000 -0.01641 -0.01636 2.89236 D113 0.82491 -0.00045 0.00000 -0.02168 -0.02166 0.80325 D114 1.22668 -0.00028 0.00000 -0.01803 -0.01800 1.20868 D115 3.12253 -0.00009 0.00000 -0.00119 -0.00119 3.12134 D116 -0.52713 -0.00060 0.00000 -0.03890 -0.03882 -0.56595 D117 0.00047 0.00000 0.00000 -0.00015 -0.00015 0.00032 D118 -0.39878 -0.00017 0.00000 -0.00393 -0.00394 -0.40272 D119 -2.29719 -0.00035 0.00000 -0.02049 -0.02047 -2.31766 D120 1.35429 0.00015 0.00000 0.01687 0.01681 1.37111 D121 0.34674 0.00013 0.00000 0.00442 0.00443 0.35118 D122 -0.05251 -0.00004 0.00000 0.00064 0.00064 -0.05187 D123 -1.95091 -0.00022 0.00000 -0.01592 -0.01589 -1.96681 D124 1.70057 0.00028 0.00000 0.02144 0.02139 1.72196 D125 2.02284 0.00007 0.00000 -0.00089 -0.00088 2.02196 D126 1.62359 -0.00010 0.00000 -0.00467 -0.00467 1.61891 D127 -0.27482 -0.00028 0.00000 -0.02123 -0.02120 -0.29602 D128 -2.90652 0.00022 0.00000 0.01613 0.01608 -2.89044 D129 -0.82455 0.00044 0.00000 0.02163 0.02161 -0.80294 D130 -1.22380 0.00027 0.00000 0.01785 0.01782 -1.20598 D131 -3.12221 0.00010 0.00000 0.00129 0.00129 -3.12092 D132 0.52927 0.00060 0.00000 0.03865 0.03858 0.56785 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049642 0.001800 NO RMS Displacement 0.008572 0.001200 NO Predicted change in Energy=-1.375414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413422 -0.000978 -0.304594 2 1 0 -1.776820 -0.000614 -1.317054 3 6 0 -1.016434 -1.209205 0.244515 4 1 0 -1.328190 -2.125857 -0.223141 5 1 0 -0.872048 -1.283204 1.306232 6 6 0 -1.018366 1.207054 0.245915 7 1 0 -1.330309 2.124104 -0.220893 8 1 0 -0.873806 1.280064 1.307679 9 6 0 1.413052 0.001629 0.305063 10 1 0 1.777104 0.002550 1.317308 11 6 0 1.015678 1.208724 -0.245866 12 1 0 1.326492 2.126671 0.219801 13 1 0 0.870380 1.279661 -1.307695 14 6 0 1.018606 -1.207194 -0.244676 15 1 0 1.331795 -2.123425 0.222798 16 1 0 0.875257 -1.279811 -1.306637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075701 0.000000 3 C 1.385256 2.115981 0.000000 4 H 2.128147 2.431989 1.075242 0.000000 5 H 2.128838 3.057005 1.074042 1.804747 0.000000 6 C 1.385088 2.115794 2.416260 3.379985 2.710548 7 H 2.128352 2.432153 3.380247 4.249962 3.761896 8 H 2.128774 3.056926 2.710557 3.761671 2.563269 9 C 2.891477 3.578624 2.715177 3.509929 2.806210 10 H 3.579111 4.423827 3.228481 4.067671 2.944706 11 C 2.714287 3.226141 3.196300 4.075986 3.490304 12 H 3.508419 4.064211 4.076516 5.032646 4.200138 13 H 2.803925 2.940554 3.487675 4.196131 4.054251 14 C 2.715384 3.228039 2.093012 2.520289 2.446562 15 H 3.509863 4.067057 2.520010 2.697107 2.595520 16 H 2.806698 2.944480 2.447356 2.597101 3.143274 6 7 8 9 10 6 C 0.000000 7 H 1.075267 0.000000 8 H 1.074045 1.804808 0.000000 9 C 2.714469 3.508213 2.805236 0.000000 10 H 3.226975 4.064858 2.942695 1.075721 0.000000 11 C 2.092651 2.518373 2.447190 1.385102 2.116162 12 H 2.518876 2.693104 2.596446 2.128513 2.432995 13 H 2.446699 2.595623 3.143623 2.128110 3.056764 14 C 3.196643 4.076213 3.489624 1.385299 2.116269 15 H 4.076258 5.032411 4.198259 2.128197 2.432287 16 H 3.490089 4.198809 4.055469 2.128119 3.056610 11 12 13 14 15 11 C 0.000000 12 H 1.075211 0.000000 13 H 1.074070 1.805190 0.000000 14 C 2.415920 3.380117 2.708585 0.000000 15 H 3.379762 4.250100 3.759828 1.075220 0.000000 16 H 2.708830 3.760020 2.559477 1.074051 1.805348 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 1.416035 0.001002 -0.291643 2 1 0 1.788695 0.000666 -1.300730 3 6 0 1.014024 1.209213 0.253836 4 1 0 1.330045 2.125879 -0.210922 5 1 0 0.859914 1.283185 1.314187 6 6 0 1.015960 -1.207046 0.255193 7 1 0 1.332175 -2.124082 -0.208759 8 1 0 0.861677 -1.280083 1.315587 9 6 0 -1.415906 -0.001639 0.292089 10 1 0 -1.789219 -0.002588 1.300956 11 6 0 -1.013492 -1.208718 -0.255205 12 1 0 -1.328553 -2.126679 0.207572 13 1 0 -0.858470 -1.279628 -1.315660 14 6 0 -1.016449 1.207200 -0.253982 15 1 0 -1.333915 2.123417 0.210624 16 1 0 -0.863375 1.279844 -1.314584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709125 3.8916052 2.4177154 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1655780064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618521746 A.U. after 11 cycles Convg = 0.5374D-08 -V/T = 2.0019 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 -0.001429290 -0.000066315 -0.000016785 2 1 -0.000213054 -0.000008593 -0.000148247 3 6 0.004586224 0.000020624 -0.001266000 4 1 0.000715545 -0.000242753 -0.000207442 5 1 0.000470531 0.000261721 -0.000300518 6 6 0.004618179 0.000107231 -0.001315995 7 1 0.000604334 0.000192982 -0.000178802 8 1 0.000506708 -0.000257979 -0.000313830 9 6 0.001504584 -0.000077913 0.000035129 10 1 0.000158571 0.000009824 0.000142745 11 6 -0.004605722 -0.000054287 0.001284651 12 1 -0.000634863 0.000226755 0.000180231 13 1 -0.000476080 -0.000137886 0.000333464 14 6 -0.004571947 0.000184199 0.001306502 15 1 -0.000698905 -0.000268562 0.000138506 16 1 -0.000534815 0.000110952 0.000326391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004618179 RMS 0.001438515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001008784 RMS 0.000226856 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 --- -0.02312 0.00598 0.01761 0.01880 0.02051 Eigenvalues --- 0.02446 0.03288 0.03754 0.03776 0.03983 Eigenvalues --- 0.04179 0.04182 0.04441 0.04924 0.04941 Eigenvalues --- 0.04960 0.05166 0.05708 0.05935 0.06162 Eigenvalues --- 0.06693 0.06713 0.06762 0.09559 0.10027 Eigenvalues --- 0.10368 0.10474 0.12580 0.24956 0.25158 Eigenvalues --- 0.25233 0.26418 0.27265 0.27780 0.28269 Eigenvalues --- 0.28459 0.31915 0.32485 0.32743 0.33255 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R14 R23 R21 1 0.31299 -0.31282 -0.23709 0.23707 0.23623 R12 R25 R16 R22 R13 1 -0.23616 0.16401 -0.16355 0.16100 -0.16067 RFO step: Lambda0=2.479044661D-10 Lambda=-1.33142755D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00871270 RMS(Int)= 0.00009993 Iteration 2 RMS(Cart)= 0.00007025 RMS(Int)= 0.00006642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 0.00021 0.00000 0.00045 0.00045 2.03323 R2 2.61775 0.00039 0.00000 0.00477 0.00468 2.62244 R3 2.61744 0.00043 0.00000 0.00492 0.00483 2.62227 R4 5.12926 -0.00025 0.00000 -0.05943 -0.05942 5.06984 R5 5.29865 -0.00026 0.00000 -0.03856 -0.03850 5.26015 R6 5.13133 -0.00028 0.00000 -0.05992 -0.05990 5.07143 R7 5.30389 -0.00028 0.00000 -0.03965 -0.03958 5.26431 R8 2.03191 0.00037 0.00000 0.00082 0.00072 2.03263 R9 2.02965 0.00010 0.00000 0.00080 0.00072 2.03037 R10 5.13094 -0.00027 0.00000 -0.06016 -0.06015 5.07079 R11 3.95522 -0.00101 0.00000 -0.09876 -0.09881 3.85641 R12 4.76213 -0.00078 0.00000 -0.07701 -0.07698 4.68515 R13 4.62483 -0.00076 0.00000 -0.06885 -0.06882 4.55601 R14 4.76266 -0.00077 0.00000 -0.07700 -0.07697 4.68568 R15 5.30297 -0.00030 0.00000 -0.04077 -0.04071 5.26226 R16 4.62333 -0.00075 0.00000 -0.06926 -0.06923 4.55410 R17 2.03196 0.00034 0.00000 0.00078 0.00069 2.03265 R18 2.02965 0.00010 0.00000 0.00079 0.00072 2.03037 R19 5.12960 -0.00025 0.00000 -0.06002 -0.06001 5.06960 R20 3.95454 -0.00101 0.00000 -0.09858 -0.09863 3.85591 R21 4.75999 -0.00076 0.00000 -0.07628 -0.07625 4.68374 R22 4.62359 -0.00075 0.00000 -0.06831 -0.06828 4.55531 R23 4.75903 -0.00075 0.00000 -0.07585 -0.07583 4.68320 R24 5.30113 -0.00030 0.00000 -0.04088 -0.04081 5.26032 R25 4.62452 -0.00076 0.00000 -0.06956 -0.06953 4.55499 R26 2.03282 0.00019 0.00000 0.00040 0.00040 2.03322 R27 2.61746 0.00041 0.00000 0.00487 0.00479 2.62225 R28 2.61784 0.00038 0.00000 0.00470 0.00463 2.62246 R29 2.03185 0.00037 0.00000 0.00085 0.00075 2.03260 R30 2.02970 0.00011 0.00000 0.00078 0.00071 2.03041 R31 2.03187 0.00038 0.00000 0.00085 0.00075 2.03262 R32 2.02966 0.00013 0.00000 0.00079 0.00072 2.03038 A1 2.06031 0.00006 0.00000 -0.00015 -0.00017 2.06015 A2 2.06025 0.00006 0.00000 -0.00017 -0.00019 2.06006 A3 1.89921 0.00009 0.00000 0.00279 0.00279 1.90200 A4 1.50904 0.00005 0.00000 -0.00066 -0.00065 1.50840 A5 1.90021 0.00009 0.00000 0.00268 0.00268 1.90289 A6 1.51036 0.00005 0.00000 -0.00083 -0.00082 1.50954 A7 2.11931 -0.00021 0.00000 -0.00661 -0.00685 2.11246 A8 1.69479 -0.00014 0.00000 -0.00607 -0.00606 1.68873 A9 1.88258 -0.00013 0.00000 -0.00704 -0.00708 1.87550 A10 1.69431 -0.00014 0.00000 -0.00604 -0.00603 1.68828 A11 1.88253 -0.00013 0.00000 -0.00702 -0.00706 1.87547 A12 0.92223 0.00014 0.00000 0.01155 0.01159 0.93383 A13 1.02516 0.00015 0.00000 0.01092 0.01094 1.03610 A14 1.02544 0.00014 0.00000 0.01084 0.01086 1.03629 A15 0.94740 0.00012 0.00000 0.00814 0.00813 0.95554 A16 2.08067 -0.00007 0.00000 -0.00470 -0.00486 2.07581 A17 2.08342 -0.00008 0.00000 -0.00575 -0.00589 2.07753 A18 1.44678 0.00014 0.00000 0.00607 0.00606 1.45285 A19 2.18959 0.00034 0.00000 0.01835 0.01847 2.20806 A20 1.99345 0.00005 0.00000 -0.00518 -0.00538 1.98807 A21 2.27747 0.00005 0.00000 0.01395 0.01400 2.29147 A22 1.52793 -0.00014 0.00000 0.00253 0.00249 1.53042 A23 1.49458 -0.00009 0.00000 0.00296 0.00291 1.49749 A24 1.42857 0.00000 0.00000 0.00671 0.00666 1.43523 A25 2.11839 0.00017 0.00000 0.01777 0.01785 2.13624 A26 0.83415 0.00021 0.00000 0.01190 0.01199 0.84614 A27 0.84381 0.00018 0.00000 0.01142 0.01151 0.85531 A28 0.74337 0.00022 0.00000 0.01106 0.01116 0.75453 A29 2.08122 -0.00008 0.00000 -0.00485 -0.00501 2.07620 A30 2.08356 -0.00008 0.00000 -0.00581 -0.00595 2.07761 A31 1.44731 0.00013 0.00000 0.00600 0.00599 1.45330 A32 2.18930 0.00033 0.00000 0.01836 0.01848 2.20778 A33 1.99351 0.00005 0.00000 -0.00516 -0.00537 1.98815 A34 2.27582 0.00008 0.00000 0.01456 0.01461 2.29043 A35 1.52498 -0.00012 0.00000 0.00331 0.00327 1.52824 A36 1.49370 -0.00006 0.00000 0.00347 0.00343 1.49712 A37 1.43047 -0.00001 0.00000 0.00636 0.00630 1.43677 A38 2.11976 0.00016 0.00000 0.01744 0.01752 2.13728 A39 0.83458 0.00021 0.00000 0.01181 0.01190 0.84648 A40 0.84404 0.00017 0.00000 0.01137 0.01145 0.85550 A41 0.74359 0.00022 0.00000 0.01101 0.01110 0.75469 A42 0.92238 0.00015 0.00000 0.01164 0.01168 0.93406 A43 1.02602 0.00013 0.00000 0.01095 0.01097 1.03699 A44 1.90094 0.00008 0.00000 0.00235 0.00235 1.90330 A45 1.69417 -0.00014 0.00000 -0.00579 -0.00578 1.68839 A46 1.02594 0.00013 0.00000 0.01094 0.01097 1.03691 A47 0.94877 0.00009 0.00000 0.00809 0.00810 0.95687 A48 1.51102 0.00004 0.00000 -0.00123 -0.00122 1.50980 A49 1.88315 -0.00015 0.00000 -0.00680 -0.00683 1.87632 A50 1.89997 0.00008 0.00000 0.00242 0.00242 1.90239 A51 1.69492 -0.00014 0.00000 -0.00595 -0.00594 1.68898 A52 1.50994 0.00004 0.00000 -0.00117 -0.00116 1.50878 A53 1.88324 -0.00015 0.00000 -0.00685 -0.00688 1.87636 A54 2.06080 0.00005 0.00000 -0.00026 -0.00029 2.06051 A55 2.06069 0.00006 0.00000 -0.00009 -0.00012 2.06057 A56 2.11874 -0.00021 0.00000 -0.00656 -0.00678 2.11196 A57 0.83462 0.00021 0.00000 0.01175 0.01184 0.84645 A58 0.84430 0.00017 0.00000 0.01131 0.01139 0.85570 A59 1.44743 0.00014 0.00000 0.00579 0.00578 1.45322 A60 2.27649 0.00007 0.00000 0.01419 0.01425 2.29074 A61 0.74344 0.00022 0.00000 0.01114 0.01123 0.75467 A62 2.18962 0.00033 0.00000 0.01802 0.01813 2.20775 A63 1.52545 -0.00013 0.00000 0.00310 0.00306 1.52851 A64 1.43011 -0.00002 0.00000 0.00701 0.00696 1.43707 A65 1.49409 -0.00006 0.00000 0.00319 0.00314 1.49723 A66 2.11908 0.00016 0.00000 0.01832 0.01841 2.13749 A67 2.08153 -0.00007 0.00000 -0.00498 -0.00513 2.07640 A68 2.08241 -0.00004 0.00000 -0.00543 -0.00560 2.07681 A69 1.99421 0.00001 0.00000 -0.00548 -0.00568 1.98853 A70 0.83405 0.00021 0.00000 0.01188 0.01198 0.84602 A71 0.84417 0.00016 0.00000 0.01132 0.01141 0.85558 A72 1.44663 0.00015 0.00000 0.00599 0.00598 1.45261 A73 2.27708 0.00005 0.00000 0.01390 0.01395 2.29103 A74 0.74317 0.00023 0.00000 0.01121 0.01131 0.75448 A75 2.18930 0.00035 0.00000 0.01824 0.01836 2.20766 A76 1.52769 -0.00015 0.00000 0.00252 0.00248 1.53017 A77 1.42986 -0.00004 0.00000 0.00680 0.00675 1.43660 A78 1.49373 -0.00007 0.00000 0.00306 0.00302 1.49675 A79 2.11945 0.00015 0.00000 0.01808 0.01817 2.13762 A80 2.08072 -0.00007 0.00000 -0.00472 -0.00488 2.07584 A81 2.08217 -0.00002 0.00000 -0.00529 -0.00546 2.07671 A82 1.99450 -0.00001 0.00000 -0.00569 -0.00588 1.98862 D1 -0.29731 -0.00009 0.00000 -0.01967 -0.01966 -0.31696 D2 -2.89171 0.00009 0.00000 0.01315 0.01311 -2.87861 D3 2.02123 0.00004 0.00000 -0.00067 -0.00067 2.02056 D4 1.61820 -0.00009 0.00000 -0.00478 -0.00479 1.61341 D5 -3.12086 0.00022 0.00000 0.00504 0.00498 -3.11588 D6 0.56792 0.00041 0.00000 0.03785 0.03775 0.60566 D7 -0.80232 0.00036 0.00000 0.02403 0.02397 -0.77835 D8 -1.20535 0.00023 0.00000 0.01992 0.01985 -1.18551 D9 -2.31780 -0.00013 0.00000 -0.01900 -0.01899 -2.33679 D10 1.37098 0.00005 0.00000 0.01382 0.01377 1.38475 D11 0.00074 0.00000 0.00000 -0.00001 0.00000 0.00073 D12 -0.40229 -0.00013 0.00000 -0.00412 -0.00413 -0.40642 D13 -1.96650 -0.00010 0.00000 -0.01483 -0.01481 -1.98132 D14 1.72228 0.00009 0.00000 0.01799 0.01795 1.74023 D15 0.35204 0.00003 0.00000 0.00416 0.00417 0.35621 D16 -0.05099 -0.00010 0.00000 0.00005 0.00005 -0.05094 D17 0.29605 0.00012 0.00000 0.02028 0.02027 0.31632 D18 2.89198 -0.00008 0.00000 -0.01301 -0.01297 2.87902 D19 -2.02104 -0.00004 0.00000 0.00064 0.00064 -2.02040 D20 -1.61532 0.00008 0.00000 0.00442 0.00442 -1.61090 D21 3.11962 -0.00020 0.00000 -0.00442 -0.00437 3.11525 D22 -0.56764 -0.00040 0.00000 -0.03771 -0.03760 -0.60524 D23 0.80253 -0.00036 0.00000 -0.02405 -0.02399 0.77853 D24 1.20824 -0.00024 0.00000 -0.02027 -0.02021 1.18803 D25 2.31741 0.00016 0.00000 0.01949 0.01949 2.33690 D26 -1.36984 -0.00005 0.00000 -0.01380 -0.01375 -1.38359 D27 0.00032 0.00000 0.00000 -0.00014 -0.00014 0.00018 D28 0.40604 0.00012 0.00000 0.00364 0.00364 0.40968 D29 1.96677 0.00012 0.00000 0.01524 0.01522 1.98199 D30 -1.72048 -0.00008 0.00000 -0.01805 -0.01801 -1.73849 D31 -0.35032 -0.00004 0.00000 -0.00439 -0.00440 -0.35473 D32 0.05540 0.00008 0.00000 -0.00062 -0.00062 0.05478 D33 1.44370 -0.00009 0.00000 -0.00483 -0.00489 1.43880 D34 2.46324 0.00004 0.00000 -0.00041 -0.00042 2.46282 D35 -2.14632 -0.00003 0.00000 0.00212 0.00214 -2.14418 D36 1.99388 -0.00009 0.00000 -0.00215 -0.00217 1.99171 D37 -2.69462 -0.00006 0.00000 -0.00691 -0.00701 -2.70162 D38 -1.67507 0.00007 0.00000 -0.00250 -0.00254 -1.67761 D39 -0.00145 0.00000 0.00000 0.00003 0.00003 -0.00142 D40 -2.14443 -0.00005 0.00000 -0.00424 -0.00428 -2.14871 D41 -3.09730 -0.00001 0.00000 -0.00091 -0.00094 -3.09824 D42 -2.07775 0.00012 0.00000 0.00350 0.00353 -2.07422 D43 -0.40413 0.00005 0.00000 0.00603 0.00610 -0.39803 D44 -2.54712 0.00000 0.00000 0.00176 0.00179 -2.54533 D45 2.72910 -0.00002 0.00000 -0.00211 -0.00215 2.72696 D46 -2.53454 0.00011 0.00000 0.00230 0.00232 -2.53221 D47 -0.86092 0.00004 0.00000 0.00483 0.00489 -0.85602 D48 -3.00390 -0.00001 0.00000 0.00057 0.00058 -3.00332 D49 -1.44338 0.00010 0.00000 0.00486 0.00493 -1.43845 D50 -2.46289 -0.00004 0.00000 0.00041 0.00042 -2.46247 D51 2.14432 0.00003 0.00000 -0.00186 -0.00189 2.14243 D52 -1.99752 0.00010 0.00000 0.00279 0.00281 -1.99471 D53 2.69486 0.00007 0.00000 0.00700 0.00710 2.70196 D54 1.67535 -0.00007 0.00000 0.00255 0.00259 1.67794 D55 -0.00063 0.00000 0.00000 0.00028 0.00028 -0.00035 D56 2.14072 0.00007 0.00000 0.00494 0.00498 2.14570 D57 3.09960 0.00002 0.00000 0.00070 0.00073 3.10033 D58 2.08009 -0.00012 0.00000 -0.00375 -0.00377 2.07632 D59 0.40411 -0.00005 0.00000 -0.00602 -0.00608 0.39803 D60 2.54546 0.00002 0.00000 -0.00136 -0.00139 2.54407 D61 -2.72651 0.00002 0.00000 0.00187 0.00191 -2.72461 D62 2.53716 -0.00012 0.00000 -0.00258 -0.00260 2.53456 D63 0.86119 -0.00004 0.00000 -0.00486 -0.00491 0.85627 D64 3.00253 0.00003 0.00000 -0.00020 -0.00021 3.00232 D65 0.40363 -0.00005 0.00000 -0.00616 -0.00623 0.39740 D66 0.86026 -0.00004 0.00000 -0.00486 -0.00492 0.85534 D67 2.14431 0.00003 0.00000 -0.00222 -0.00225 2.14206 D68 -0.00145 0.00000 0.00000 0.00003 0.00003 -0.00142 D69 2.54521 0.00001 0.00000 -0.00137 -0.00139 2.54382 D70 3.00184 0.00002 0.00000 -0.00007 -0.00008 3.00175 D71 -1.99729 0.00009 0.00000 0.00257 0.00258 -1.99471 D72 2.14013 0.00006 0.00000 0.00482 0.00486 2.14500 D73 3.09927 0.00002 0.00000 0.00063 0.00066 3.09994 D74 -2.72728 0.00003 0.00000 0.00193 0.00197 -2.72531 D75 -1.44323 0.00009 0.00000 0.00457 0.00464 -1.43859 D76 2.69420 0.00007 0.00000 0.00682 0.00692 2.70112 D77 2.07934 -0.00011 0.00000 -0.00354 -0.00357 2.07578 D78 2.53597 -0.00009 0.00000 -0.00224 -0.00226 2.53371 D79 -2.46316 -0.00003 0.00000 0.00040 0.00041 -2.46275 D80 1.67427 -0.00005 0.00000 0.00266 0.00269 1.67696 D81 -2.01916 -0.00013 0.00000 -0.00347 -0.00349 -2.02265 D82 -0.92424 0.00025 0.00000 0.01297 0.01309 -0.91115 D83 -0.40365 0.00005 0.00000 0.00618 0.00625 -0.39740 D84 -0.86015 0.00004 0.00000 0.00489 0.00494 -0.85521 D85 -2.14627 -0.00003 0.00000 0.00240 0.00242 -2.14384 D86 -0.00063 0.00000 0.00000 0.00028 0.00028 -0.00035 D87 -2.54582 0.00000 0.00000 0.00143 0.00145 -2.54437 D88 -3.00232 -0.00001 0.00000 0.00013 0.00015 -3.00217 D89 1.99475 -0.00008 0.00000 -0.00236 -0.00237 1.99238 D90 -2.14279 -0.00005 0.00000 -0.00447 -0.00452 -2.14731 D91 -3.09637 -0.00002 0.00000 -0.00103 -0.00106 -3.09743 D92 2.73032 -0.00003 0.00000 -0.00233 -0.00236 2.72795 D93 1.44420 -0.00010 0.00000 -0.00482 -0.00488 1.43932 D94 -2.69335 -0.00007 0.00000 -0.00693 -0.00703 -2.70037 D95 -2.07646 0.00010 0.00000 0.00313 0.00317 -2.07329 D96 -2.53296 0.00009 0.00000 0.00184 0.00186 -2.53109 D97 2.46411 0.00002 0.00000 -0.00065 -0.00066 2.46346 D98 -1.67343 0.00005 0.00000 -0.00276 -0.00280 -1.67623 D99 2.02141 0.00014 0.00000 0.00324 0.00327 2.02468 D100 0.92204 -0.00024 0.00000 -0.01262 -0.01274 0.90929 D101 0.00074 0.00000 0.00000 -0.00001 0.00000 0.00073 D102 0.40617 0.00012 0.00000 0.00388 0.00388 0.41005 D103 2.31883 0.00015 0.00000 0.01902 0.01902 2.33784 D104 -1.36847 -0.00006 0.00000 -0.01450 -0.01445 -1.38292 D105 -0.34956 -0.00004 0.00000 -0.00438 -0.00439 -0.35395 D106 0.05587 0.00008 0.00000 -0.00050 -0.00050 0.05537 D107 1.96853 0.00010 0.00000 0.01465 0.01463 1.98316 D108 -1.71877 -0.00010 0.00000 -0.01887 -0.01883 -1.73760 D109 -2.02162 -0.00003 0.00000 0.00106 0.00105 -2.02057 D110 -1.61620 0.00009 0.00000 0.00494 0.00494 -1.61126 D111 0.29646 0.00012 0.00000 0.02009 0.02007 0.31654 D112 2.89236 -0.00009 0.00000 -0.01344 -0.01340 2.87896 D113 0.80325 -0.00036 0.00000 -0.02365 -0.02360 0.77965 D114 1.20868 -0.00023 0.00000 -0.01977 -0.01971 1.18897 D115 3.12134 -0.00021 0.00000 -0.00462 -0.00458 3.11676 D116 -0.56595 -0.00042 0.00000 -0.03815 -0.03805 -0.60400 D117 0.00032 0.00000 0.00000 -0.00014 -0.00014 0.00018 D118 -0.40272 -0.00013 0.00000 -0.00428 -0.00429 -0.40701 D119 -2.31766 -0.00014 0.00000 -0.01902 -0.01901 -2.33668 D120 1.37111 0.00006 0.00000 0.01406 0.01401 1.38512 D121 0.35118 0.00004 0.00000 0.00416 0.00417 0.35535 D122 -0.05187 -0.00009 0.00000 0.00002 0.00003 -0.05184 D123 -1.96681 -0.00010 0.00000 -0.01471 -0.01470 -1.98151 D124 1.72196 0.00009 0.00000 0.01836 0.01833 1.74029 D125 2.02196 0.00003 0.00000 -0.00116 -0.00116 2.02080 D126 1.61891 -0.00010 0.00000 -0.00530 -0.00531 1.61361 D127 -0.29602 -0.00011 0.00000 -0.02004 -0.02003 -0.31606 D128 -2.89044 0.00008 0.00000 0.01304 0.01299 -2.87745 D129 -0.80294 0.00036 0.00000 0.02358 0.02352 -0.77942 D130 -1.20598 0.00023 0.00000 0.01944 0.01937 -1.18661 D131 -3.12092 0.00022 0.00000 0.00470 0.00465 -3.11627 D132 0.56785 0.00041 0.00000 0.03777 0.03767 0.60552 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.048341 0.001800 NO RMS Displacement 0.008713 0.001200 NO Predicted change in Energy=-7.033317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403519 -0.001044 -0.305407 2 1 0 -1.768220 -0.000778 -1.317650 3 6 0 -0.990895 -1.209022 0.238963 4 1 0 -1.310219 -2.125200 -0.225380 5 1 0 -0.857692 -1.283274 1.302509 6 6 0 -0.992860 1.206964 0.240152 7 1 0 -1.312965 2.123320 -0.223321 8 1 0 -0.859367 1.280323 1.303724 9 6 0 1.402908 0.001590 0.305922 10 1 0 1.767801 0.002509 1.318089 11 6 0 0.990241 1.208633 -0.240236 12 1 0 1.308974 2.125849 0.222427 13 1 0 0.856788 1.280399 -1.303944 14 6 0 0.993025 -1.207009 -0.239169 15 1 0 1.313827 -2.122735 0.225027 16 1 0 0.861141 -1.280357 -1.302950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.387735 2.118285 0.000000 4 H 2.127709 2.432281 1.075622 0.000000 5 H 2.127777 3.055993 1.074424 1.802239 0.000000 6 C 1.387645 2.118153 2.415987 3.379460 2.710749 7 H 2.127877 2.432407 3.379636 4.248521 3.760361 8 H 2.127747 3.055950 2.710693 3.760188 2.563598 9 C 2.872240 3.562590 2.683348 3.488061 2.784667 10 H 3.562727 4.410281 3.200426 4.047672 2.923473 11 C 2.682844 3.198844 3.162213 4.050528 3.464754 12 H 3.487104 4.045182 4.051053 5.013194 4.181284 13 H 2.783552 2.921005 3.462905 4.178196 4.038002 14 C 2.683684 3.200405 2.040724 2.479556 2.409926 15 H 3.488108 4.047415 2.479276 2.662421 2.565376 16 H 2.785753 2.924223 2.410938 2.567045 3.121348 6 7 8 9 10 6 C 0.000000 7 H 1.075631 0.000000 8 H 1.074424 1.802292 0.000000 9 C 2.682714 3.486804 2.783641 0.000000 10 H 3.199048 4.045355 2.921477 1.075931 0.000000 11 C 2.040458 2.478244 2.410395 1.387637 2.118422 12 H 2.478528 2.659560 2.566285 2.127973 2.433016 13 H 2.410565 2.566338 3.121718 2.127268 3.055814 14 C 3.162397 4.050794 3.463914 1.387747 2.118553 15 H 4.050670 5.012986 4.179374 2.127730 2.432600 16 H 3.464860 4.180593 4.038810 2.127292 3.055753 11 12 13 14 15 11 C 0.000000 12 H 1.075607 0.000000 13 H 1.074446 1.802516 0.000000 14 C 2.415644 3.379473 2.709152 0.000000 15 H 3.379230 4.248587 3.758718 1.075614 0.000000 16 H 2.709447 3.758932 2.560761 1.074432 1.802565 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 1.408061 0.000781 -0.283025 2 1 0 1.788831 0.000461 -1.289334 3 6 0 0.987069 1.208832 0.254736 4 1 0 1.313930 2.124954 -0.204443 5 1 0 0.836966 1.283089 1.316028 6 6 0 0.988525 -1.207155 0.255900 7 1 0 1.315781 -2.123566 -0.202440 8 1 0 0.838102 -1.280508 1.317209 9 6 0 -1.407742 -0.001295 0.283551 10 1 0 -1.788703 -0.002161 1.289780 11 6 0 -0.986678 -1.208411 -0.255998 12 1 0 -1.312922 -2.125571 0.201511 13 1 0 -0.836323 -1.280183 -1.317448 14 6 0 -0.988989 1.207232 -0.254919 15 1 0 -1.316954 2.123013 0.204133 16 1 0 -0.840172 1.280575 -1.316464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781252 4.0038083 2.4590529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3632558810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619200457 A.U. after 10 cycles Convg = 0.9638D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001792916 -0.000036048 -0.000544808 2 1 -0.000265681 -0.000007520 0.000048546 3 6 0.001295597 0.000340781 -0.000163190 4 1 0.000646981 -0.000287331 -0.000231975 5 1 0.000283965 0.000112698 -0.000249189 6 6 0.001325680 -0.000269359 -0.000213319 7 1 0.000566339 0.000258000 -0.000213856 8 1 0.000305815 -0.000106335 -0.000258094 9 6 0.001889361 -0.000038214 0.000490654 10 1 0.000219401 -0.000001489 -0.000038083 11 6 -0.001295272 -0.000354763 0.000206218 12 1 -0.000596374 0.000273419 0.000217380 13 1 -0.000319318 -0.000032716 0.000275699 14 6 -0.001261514 0.000422705 0.000212272 15 1 -0.000639210 -0.000301412 0.000193609 16 1 -0.000362853 0.000027584 0.000268135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889361 RMS 0.000604119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370886 RMS 0.000124680 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02297 0.00669 0.01746 0.01888 0.02042 Eigenvalues --- 0.02405 0.03251 0.03719 0.03734 0.04007 Eigenvalues --- 0.04165 0.04189 0.04435 0.04887 0.04951 Eigenvalues --- 0.04972 0.05184 0.05762 0.05968 0.06133 Eigenvalues --- 0.06762 0.06791 0.06806 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12734 0.24784 0.24987 Eigenvalues --- 0.25030 0.26265 0.27028 0.27571 0.28033 Eigenvalues --- 0.28281 0.31762 0.32359 0.32549 0.33116 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 0.31378 -0.31344 0.23680 -0.23665 0.23592 R12 R25 R16 R22 R13 1 -0.23570 0.16400 -0.16342 0.16104 -0.16056 RFO step: Lambda0=4.771470909D-10 Lambda=-1.64484378D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00397076 RMS(Int)= 0.00002324 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 0.00004 0.00000 0.00012 0.00012 2.03335 R2 2.62244 0.00018 0.00000 0.00275 0.00275 2.62519 R3 2.62227 0.00019 0.00000 0.00282 0.00282 2.62509 R4 5.06984 0.00017 0.00000 -0.02071 -0.02071 5.04913 R5 5.26015 -0.00003 0.00000 -0.01619 -0.01617 5.24398 R6 5.07143 0.00016 0.00000 -0.02109 -0.02109 5.05034 R7 5.26431 -0.00004 0.00000 -0.01713 -0.01711 5.24720 R8 2.03263 0.00023 0.00000 0.00041 0.00038 2.03301 R9 2.03037 -0.00003 0.00000 0.00002 0.00000 2.03037 R10 5.07079 0.00017 0.00000 -0.02108 -0.02108 5.04971 R11 3.85641 -0.00027 0.00000 -0.04109 -0.04111 3.81530 R12 4.68515 -0.00032 0.00000 -0.03484 -0.03484 4.65031 R13 4.55601 -0.00037 0.00000 -0.03257 -0.03256 4.52345 R14 4.68568 -0.00031 0.00000 -0.03482 -0.03482 4.65086 R15 5.26226 -0.00005 0.00000 -0.01721 -0.01719 5.24507 R16 4.55410 -0.00035 0.00000 -0.03228 -0.03228 4.52182 R17 2.03265 0.00021 0.00000 0.00039 0.00037 2.03301 R18 2.03037 -0.00003 0.00000 0.00002 0.00000 2.03037 R19 5.06960 0.00018 0.00000 -0.02090 -0.02091 5.04869 R20 3.85591 -0.00026 0.00000 -0.04091 -0.04092 3.81498 R21 4.68374 -0.00030 0.00000 -0.03427 -0.03426 4.64948 R22 4.55531 -0.00037 0.00000 -0.03216 -0.03216 4.52315 R23 4.68320 -0.00029 0.00000 -0.03389 -0.03388 4.64932 R24 5.26032 -0.00005 0.00000 -0.01718 -0.01716 5.24316 R25 4.55499 -0.00036 0.00000 -0.03250 -0.03250 4.52249 R26 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62225 0.00018 0.00000 0.00278 0.00278 2.62503 R28 2.62246 0.00016 0.00000 0.00270 0.00269 2.62515 R29 2.03260 0.00023 0.00000 0.00043 0.00041 2.03301 R30 2.03041 -0.00002 0.00000 -0.00001 -0.00002 2.03039 R31 2.03262 0.00024 0.00000 0.00043 0.00040 2.03302 R32 2.03038 0.00000 0.00000 0.00000 -0.00001 2.03037 A1 2.06015 0.00010 0.00000 0.00043 0.00043 2.06057 A2 2.06006 0.00009 0.00000 0.00043 0.00042 2.06048 A3 1.90200 0.00009 0.00000 0.00223 0.00223 1.90423 A4 1.50840 0.00010 0.00000 0.00092 0.00093 1.50932 A5 1.90289 0.00009 0.00000 0.00211 0.00211 1.90500 A6 1.50954 0.00009 0.00000 0.00075 0.00075 1.51029 A7 2.11246 -0.00025 0.00000 -0.00466 -0.00472 2.10774 A8 1.68873 -0.00020 0.00000 -0.00455 -0.00456 1.68417 A9 1.87550 -0.00016 0.00000 -0.00481 -0.00482 1.87067 A10 1.68828 -0.00020 0.00000 -0.00449 -0.00450 1.68378 A11 1.87547 -0.00016 0.00000 -0.00479 -0.00480 1.87067 A12 0.93383 -0.00004 0.00000 0.00392 0.00392 0.93774 A13 1.03610 -0.00001 0.00000 0.00395 0.00394 1.04004 A14 1.03629 -0.00002 0.00000 0.00389 0.00389 1.04018 A15 0.95554 0.00002 0.00000 0.00309 0.00309 0.95862 A16 2.07581 -0.00006 0.00000 -0.00127 -0.00130 2.07451 A17 2.07753 0.00004 0.00000 -0.00265 -0.00267 2.07486 A18 1.45285 0.00020 0.00000 0.00455 0.00456 1.45740 A19 2.20806 0.00024 0.00000 0.00991 0.00994 2.21801 A20 1.98807 0.00005 0.00000 -0.00193 -0.00195 1.98612 A21 2.29147 -0.00012 0.00000 0.00363 0.00363 2.29510 A22 1.53042 -0.00018 0.00000 -0.00173 -0.00174 1.52868 A23 1.49749 -0.00014 0.00000 -0.00019 -0.00020 1.49729 A24 1.43523 -0.00009 0.00000 0.00125 0.00124 1.43647 A25 2.13624 -0.00001 0.00000 0.00604 0.00606 2.14230 A26 0.84614 0.00006 0.00000 0.00522 0.00523 0.85137 A27 0.85531 0.00006 0.00000 0.00478 0.00480 0.86011 A28 0.75453 0.00010 0.00000 0.00530 0.00532 0.75985 A29 2.07620 -0.00007 0.00000 -0.00137 -0.00140 2.07480 A30 2.07761 0.00004 0.00000 -0.00270 -0.00272 2.07489 A31 1.45330 0.00019 0.00000 0.00448 0.00448 1.45778 A32 2.20778 0.00023 0.00000 0.00991 0.00994 2.21772 A33 1.98815 0.00005 0.00000 -0.00195 -0.00197 1.98617 A34 2.29043 -0.00010 0.00000 0.00409 0.00409 2.29452 A35 1.52824 -0.00016 0.00000 -0.00110 -0.00111 1.52713 A36 1.49712 -0.00012 0.00000 0.00018 0.00017 1.49729 A37 1.43677 -0.00009 0.00000 0.00095 0.00093 1.43771 A38 2.13728 -0.00002 0.00000 0.00575 0.00577 2.14305 A39 0.84648 0.00006 0.00000 0.00513 0.00514 0.85162 A40 0.85550 0.00006 0.00000 0.00473 0.00475 0.86025 A41 0.75469 0.00010 0.00000 0.00523 0.00525 0.75994 A42 0.93406 -0.00004 0.00000 0.00392 0.00391 0.93797 A43 1.03699 -0.00003 0.00000 0.00376 0.00376 1.04075 A44 1.90330 0.00009 0.00000 0.00184 0.00184 1.90514 A45 1.68839 -0.00020 0.00000 -0.00441 -0.00441 1.68398 A46 1.03691 -0.00003 0.00000 0.00377 0.00376 1.04068 A47 0.95687 -0.00002 0.00000 0.00272 0.00272 0.95959 A48 1.50980 0.00009 0.00000 0.00048 0.00048 1.51027 A49 1.87632 -0.00018 0.00000 -0.00489 -0.00490 1.87142 A50 1.90239 0.00009 0.00000 0.00195 0.00195 1.90434 A51 1.68898 -0.00020 0.00000 -0.00454 -0.00455 1.68444 A52 1.50878 0.00009 0.00000 0.00059 0.00059 1.50937 A53 1.87636 -0.00018 0.00000 -0.00494 -0.00495 1.87141 A54 2.06051 0.00009 0.00000 0.00029 0.00028 2.06080 A55 2.06057 0.00009 0.00000 0.00034 0.00034 2.06090 A56 2.11196 -0.00026 0.00000 -0.00451 -0.00457 2.10738 A57 0.84645 0.00006 0.00000 0.00510 0.00511 0.85157 A58 0.85570 0.00005 0.00000 0.00463 0.00465 0.86035 A59 1.45322 0.00020 0.00000 0.00441 0.00441 1.45763 A60 2.29074 -0.00011 0.00000 0.00381 0.00381 2.29455 A61 0.75467 0.00010 0.00000 0.00528 0.00531 0.75998 A62 2.20775 0.00024 0.00000 0.00976 0.00979 2.21754 A63 1.52851 -0.00017 0.00000 -0.00129 -0.00130 1.52721 A64 1.43707 -0.00011 0.00000 0.00108 0.00107 1.43813 A65 1.49723 -0.00012 0.00000 0.00002 0.00001 1.49724 A66 2.13749 -0.00003 0.00000 0.00601 0.00603 2.14352 A67 2.07640 -0.00007 0.00000 -0.00145 -0.00148 2.07492 A68 2.07681 0.00008 0.00000 -0.00227 -0.00229 2.07452 A69 1.98853 0.00001 0.00000 -0.00223 -0.00224 1.98629 A70 0.84602 0.00007 0.00000 0.00522 0.00524 0.85126 A71 0.85558 0.00005 0.00000 0.00466 0.00468 0.86026 A72 1.45261 0.00020 0.00000 0.00456 0.00456 1.45718 A73 2.29103 -0.00012 0.00000 0.00362 0.00362 2.29465 A74 0.75448 0.00011 0.00000 0.00536 0.00539 0.75987 A75 2.20766 0.00025 0.00000 0.00992 0.00995 2.21761 A76 1.53017 -0.00019 0.00000 -0.00174 -0.00175 1.52841 A77 1.43660 -0.00013 0.00000 0.00097 0.00095 1.43755 A78 1.49675 -0.00012 0.00000 -0.00005 -0.00006 1.49669 A79 2.13762 -0.00004 0.00000 0.00585 0.00587 2.14349 A80 2.07584 -0.00007 0.00000 -0.00126 -0.00129 2.07455 A81 2.07671 0.00009 0.00000 -0.00222 -0.00224 2.07447 A82 1.98862 0.00000 0.00000 -0.00228 -0.00230 1.98632 D1 -0.31696 0.00006 0.00000 -0.00707 -0.00708 -0.32404 D2 -2.87861 0.00001 0.00000 0.00441 0.00440 -2.87421 D3 2.02056 0.00002 0.00000 -0.00021 -0.00021 2.02035 D4 1.61341 -0.00007 0.00000 -0.00235 -0.00235 1.61106 D5 -3.11588 0.00026 0.00000 0.00526 0.00523 -3.11065 D6 0.60566 0.00020 0.00000 0.01674 0.01671 0.62237 D7 -0.77835 0.00021 0.00000 0.01212 0.01209 -0.76626 D8 -1.18551 0.00012 0.00000 0.00999 0.00996 -1.17555 D9 -2.33679 0.00004 0.00000 -0.00696 -0.00696 -2.34375 D10 1.38475 -0.00001 0.00000 0.00452 0.00452 1.38927 D11 0.00073 0.00000 0.00000 -0.00010 -0.00010 0.00064 D12 -0.40642 -0.00009 0.00000 -0.00223 -0.00223 -0.40865 D13 -1.98132 0.00000 0.00000 -0.00561 -0.00561 -1.98693 D14 1.74023 -0.00005 0.00000 0.00587 0.00586 1.74609 D15 0.35621 -0.00004 0.00000 0.00125 0.00125 0.35746 D16 -0.05094 -0.00013 0.00000 -0.00089 -0.00089 -0.05183 D17 0.31632 -0.00005 0.00000 0.00752 0.00752 0.32384 D18 2.87902 0.00000 0.00000 -0.00432 -0.00431 2.87471 D19 -2.02040 -0.00002 0.00000 0.00018 0.00019 -2.02021 D20 -1.61090 0.00007 0.00000 0.00197 0.00197 -1.60893 D21 3.11525 -0.00024 0.00000 -0.00482 -0.00479 3.11046 D22 -0.60524 -0.00020 0.00000 -0.01665 -0.01662 -0.62186 D23 0.77853 -0.00021 0.00000 -0.01215 -0.01212 0.76641 D24 1.18803 -0.00013 0.00000 -0.01037 -0.01034 1.17769 D25 2.33690 -0.00002 0.00000 0.00730 0.00730 2.34420 D26 -1.38359 0.00002 0.00000 -0.00454 -0.00453 -1.38812 D27 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D28 0.40968 0.00009 0.00000 0.00175 0.00174 0.41142 D29 1.98199 0.00001 0.00000 0.00586 0.00586 1.98785 D30 -1.73849 0.00005 0.00000 -0.00598 -0.00598 -1.74447 D31 -0.35473 0.00003 0.00000 -0.00148 -0.00148 -0.35620 D32 0.05478 0.00012 0.00000 0.00031 0.00030 0.05508 D33 1.43880 -0.00005 0.00000 -0.00238 -0.00241 1.43640 D34 2.46282 0.00004 0.00000 0.00032 0.00032 2.46314 D35 -2.14418 -0.00004 0.00000 0.00111 0.00112 -2.14306 D36 1.99171 -0.00009 0.00000 -0.00277 -0.00277 1.98894 D37 -2.70162 -0.00001 0.00000 -0.00330 -0.00333 -2.70496 D38 -1.67761 0.00009 0.00000 -0.00059 -0.00061 -1.67821 D39 -0.00142 0.00000 0.00000 0.00019 0.00019 -0.00122 D40 -2.14871 -0.00004 0.00000 -0.00368 -0.00370 -2.15241 D41 -3.09824 -0.00001 0.00000 -0.00040 -0.00041 -3.09865 D42 -2.07422 0.00009 0.00000 0.00231 0.00231 -2.07191 D43 -0.39803 0.00000 0.00000 0.00310 0.00311 -0.39492 D44 -2.54533 -0.00004 0.00000 -0.00078 -0.00078 -2.54611 D45 2.72696 0.00000 0.00000 -0.00093 -0.00095 2.72601 D46 -2.53221 0.00009 0.00000 0.00177 0.00178 -2.53044 D47 -0.85602 0.00001 0.00000 0.00256 0.00258 -0.85345 D48 -3.00332 -0.00004 0.00000 -0.00132 -0.00132 -3.00463 D49 -1.43845 0.00005 0.00000 0.00241 0.00244 -1.43602 D50 -2.46247 -0.00004 0.00000 -0.00033 -0.00033 -2.46280 D51 2.14243 0.00004 0.00000 -0.00087 -0.00088 2.14155 D52 -1.99471 0.00010 0.00000 0.00333 0.00333 -1.99138 D53 2.70196 0.00001 0.00000 0.00335 0.00339 2.70534 D54 1.67794 -0.00008 0.00000 0.00061 0.00062 1.67856 D55 -0.00035 0.00000 0.00000 0.00007 0.00007 -0.00027 D56 2.14570 0.00006 0.00000 0.00427 0.00429 2.14998 D57 3.10033 0.00001 0.00000 0.00019 0.00021 3.10054 D58 2.07632 -0.00009 0.00000 -0.00255 -0.00256 2.07376 D59 0.39803 0.00000 0.00000 -0.00309 -0.00311 0.39492 D60 2.54407 0.00005 0.00000 0.00111 0.00111 2.54518 D61 -2.72461 0.00000 0.00000 0.00067 0.00069 -2.72392 D62 2.53456 -0.00009 0.00000 -0.00207 -0.00207 2.53249 D63 0.85627 -0.00001 0.00000 -0.00261 -0.00262 0.85365 D64 3.00232 0.00005 0.00000 0.00159 0.00159 3.00391 D65 0.39740 0.00000 0.00000 -0.00302 -0.00304 0.39436 D66 0.85534 0.00000 0.00000 -0.00239 -0.00241 0.85293 D67 2.14206 0.00004 0.00000 -0.00096 -0.00097 2.14109 D68 -0.00142 0.00000 0.00000 0.00019 0.00019 -0.00122 D69 2.54382 0.00005 0.00000 0.00118 0.00117 2.54499 D70 3.00175 0.00005 0.00000 0.00180 0.00180 3.00356 D71 -1.99471 0.00009 0.00000 0.00324 0.00324 -1.99147 D72 2.14500 0.00005 0.00000 0.00439 0.00440 2.14940 D73 3.09994 0.00001 0.00000 0.00027 0.00029 3.10022 D74 -2.72531 0.00001 0.00000 0.00090 0.00092 -2.72440 D75 -1.43859 0.00005 0.00000 0.00233 0.00235 -1.43624 D76 2.70112 0.00001 0.00000 0.00348 0.00352 2.70464 D77 2.07578 -0.00008 0.00000 -0.00232 -0.00232 2.07345 D78 2.53371 -0.00008 0.00000 -0.00169 -0.00169 2.53202 D79 -2.46275 -0.00003 0.00000 -0.00026 -0.00026 -2.46301 D80 1.67696 -0.00007 0.00000 0.00089 0.00091 1.67786 D81 -2.02265 -0.00011 0.00000 -0.00277 -0.00277 -2.02542 D82 -0.91115 0.00013 0.00000 0.00597 0.00598 -0.90517 D83 -0.39740 0.00000 0.00000 0.00302 0.00304 -0.39436 D84 -0.85521 0.00000 0.00000 0.00240 0.00241 -0.85280 D85 -2.14384 -0.00004 0.00000 0.00119 0.00120 -2.14264 D86 -0.00035 0.00000 0.00000 0.00007 0.00007 -0.00027 D87 -2.54437 -0.00004 0.00000 -0.00115 -0.00114 -2.54551 D88 -3.00217 -0.00004 0.00000 -0.00177 -0.00178 -3.00395 D89 1.99238 -0.00008 0.00000 -0.00298 -0.00299 1.98939 D90 -2.14731 -0.00004 0.00000 -0.00410 -0.00411 -2.15143 D91 -3.09743 -0.00001 0.00000 -0.00064 -0.00066 -3.09809 D92 2.72795 -0.00001 0.00000 -0.00127 -0.00129 2.72666 D93 1.43932 -0.00005 0.00000 -0.00248 -0.00250 1.43682 D94 -2.70037 -0.00001 0.00000 -0.00359 -0.00363 -2.70400 D95 -2.07329 0.00007 0.00000 0.00192 0.00192 -2.07137 D96 -2.53109 0.00007 0.00000 0.00129 0.00129 -2.52980 D97 2.46346 0.00003 0.00000 0.00008 0.00008 2.46353 D98 -1.67623 0.00007 0.00000 -0.00104 -0.00105 -1.67728 D99 2.02468 0.00011 0.00000 0.00248 0.00248 2.02717 D100 0.90929 -0.00012 0.00000 -0.00567 -0.00568 0.90361 D101 0.00073 0.00000 0.00000 -0.00010 -0.00010 0.00064 D102 0.41005 0.00009 0.00000 0.00178 0.00178 0.41183 D103 2.33784 -0.00003 0.00000 0.00683 0.00683 2.34468 D104 -1.38292 0.00001 0.00000 -0.00495 -0.00494 -1.38786 D105 -0.35395 0.00003 0.00000 -0.00165 -0.00165 -0.35560 D106 0.05537 0.00012 0.00000 0.00023 0.00022 0.05559 D107 1.98316 0.00000 0.00000 0.00528 0.00528 1.98844 D108 -1.73760 0.00004 0.00000 -0.00650 -0.00650 -1.74410 D109 -2.02057 -0.00001 0.00000 0.00044 0.00045 -2.02013 D110 -1.61126 0.00008 0.00000 0.00232 0.00232 -1.60894 D111 0.31654 -0.00004 0.00000 0.00737 0.00738 0.32391 D112 2.87896 0.00000 0.00000 -0.00441 -0.00440 2.87456 D113 0.77965 -0.00022 0.00000 -0.01221 -0.01218 0.76747 D114 1.18897 -0.00013 0.00000 -0.01033 -0.01031 1.17866 D115 3.11676 -0.00025 0.00000 -0.00528 -0.00525 3.11151 D116 -0.60400 -0.00021 0.00000 -0.01706 -0.01703 -0.62103 D117 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D118 -0.40701 -0.00010 0.00000 -0.00218 -0.00218 -0.40920 D119 -2.33668 0.00004 0.00000 -0.00689 -0.00689 -2.34357 D120 1.38512 -0.00002 0.00000 0.00454 0.00454 1.38965 D121 0.35535 -0.00003 0.00000 0.00145 0.00146 0.35681 D122 -0.05184 -0.00013 0.00000 -0.00069 -0.00069 -0.05253 D123 -1.98151 0.00000 0.00000 -0.00540 -0.00540 -1.98691 D124 1.74029 -0.00005 0.00000 0.00603 0.00603 1.74632 D125 2.02080 0.00001 0.00000 -0.00051 -0.00051 2.02029 D126 1.61361 -0.00008 0.00000 -0.00266 -0.00266 1.61095 D127 -0.31606 0.00005 0.00000 -0.00737 -0.00737 -0.32343 D128 -2.87745 0.00000 0.00000 0.00406 0.00406 -2.87339 D129 -0.77942 0.00022 0.00000 0.01216 0.01213 -0.76729 D130 -1.18661 0.00012 0.00000 0.01001 0.00998 -1.17663 D131 -3.11627 0.00026 0.00000 0.00530 0.00527 -3.11100 D132 0.60552 0.00020 0.00000 0.01673 0.01670 0.62222 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.019820 0.001800 NO RMS Displacement 0.003972 0.001200 NO Predicted change in Energy=-8.376082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401557 -0.001099 -0.306490 2 1 0 -1.767288 -0.000933 -1.318428 3 6 0 -0.980407 -1.208655 0.235989 4 1 0 -1.300559 -2.125586 -0.226760 5 1 0 -0.850492 -1.282349 1.299981 6 6 0 -0.982426 1.206658 0.236972 7 1 0 -1.303802 2.123601 -0.224907 8 1 0 -0.852159 1.279577 1.300974 9 6 0 1.400970 0.001561 0.306862 10 1 0 1.766613 0.002434 1.318815 11 6 0 0.979908 1.208362 -0.237158 12 1 0 1.299681 2.126102 0.224244 13 1 0 0.849908 1.280266 -1.301272 14 6 0 0.982568 -1.206668 -0.236204 15 1 0 1.304197 -2.123108 0.226500 16 1 0 0.853812 -1.279995 -1.300363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.389188 2.119903 0.000000 4 H 2.128381 2.433870 1.075824 0.000000 5 H 2.127445 3.055914 1.074424 1.801263 0.000000 6 C 1.389136 2.119801 2.415315 3.379365 2.709714 7 H 2.128511 2.433979 3.379488 4.249189 3.759158 8 H 2.127418 3.055885 2.709601 3.759012 2.561926 9 C 2.868862 3.560819 2.672191 3.479621 2.775571 10 H 3.560749 4.409481 3.191452 4.040398 2.915520 11 C 2.671887 3.190396 3.147805 4.039288 3.452072 12 H 3.478987 4.038616 4.039746 5.004149 4.171090 13 H 2.774992 2.914014 3.450790 4.168802 4.028011 14 C 2.672525 3.191663 2.018970 2.461131 2.392844 15 H 3.479671 4.040353 2.460839 2.643900 2.549886 16 H 2.776698 2.916589 2.393706 2.551267 3.109091 6 7 8 9 10 6 C 0.000000 7 H 1.075825 0.000000 8 H 1.074424 1.801297 0.000000 9 C 2.671652 3.478739 2.774559 0.000000 10 H 3.190260 4.038549 2.913654 1.075986 0.000000 11 C 2.018801 2.460314 2.393197 1.389108 2.119958 12 H 2.460397 2.641944 2.550759 2.128559 2.434354 13 H 2.393546 2.551126 3.109456 2.127170 3.055824 14 C 3.147895 4.039593 3.451167 1.389172 2.120080 15 H 4.039320 5.003995 4.169248 2.128389 2.434113 16 H 3.452335 4.170896 4.028486 2.127190 3.055801 11 12 13 14 15 11 C 0.000000 12 H 1.075822 0.000000 13 H 1.074434 1.801370 0.000000 14 C 2.415032 3.379339 2.708655 0.000000 15 H 3.379177 4.249214 3.758114 1.075827 0.000000 16 H 2.708916 3.758287 2.560264 1.074424 1.801388 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 1.407254 0.000374 -0.278510 2 1 0 1.793050 0.000017 -1.282969 3 6 0 0.976035 1.208152 0.255499 4 1 0 1.305821 2.124914 -0.200775 5 1 0 0.825011 1.281911 1.316695 6 6 0 0.976747 -1.207162 0.256486 7 1 0 1.306762 -2.124274 -0.198920 8 1 0 0.825292 -1.280015 1.317684 9 6 0 -1.406926 -0.000794 0.278949 10 1 0 -1.792634 -0.001476 1.283426 11 6 0 -0.975764 -1.207817 -0.256602 12 1 0 -1.305145 -2.125389 0.198331 13 1 0 -0.824652 -1.279786 -1.317919 14 6 0 -0.977155 1.207214 -0.255666 15 1 0 -1.307440 2.123823 0.200560 16 1 0 -0.827209 1.280476 -1.317050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829377 4.0471191 2.4748214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8321502394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619290203 A.U. after 10 cycles Convg = 0.5080D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195810 -0.000019802 -0.000497387 2 1 -0.000287859 -0.000006519 0.000128657 3 6 -0.000167111 0.000544226 0.000252268 4 1 0.000454569 -0.000234746 -0.000177121 5 1 0.000033497 0.000021868 -0.000101848 6 6 -0.000145411 -0.000504436 0.000215347 7 1 0.000402953 0.000217558 -0.000169853 8 1 0.000045904 -0.000014793 -0.000107921 9 6 0.001287731 -0.000020013 0.000423709 10 1 0.000256837 -0.000005074 -0.000115245 11 6 0.000165417 -0.000514799 -0.000204130 12 1 -0.000422709 0.000218503 0.000175246 13 1 -0.000070399 0.000012764 0.000115787 14 6 0.000188394 0.000553067 -0.000205869 15 1 -0.000447249 -0.000236439 0.000158762 16 1 -0.000098753 -0.000011366 0.000109598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287731 RMS 0.000361089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218133 RMS 0.000083895 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02288 0.00740 0.01740 0.01892 0.02040 Eigenvalues --- 0.02390 0.03236 0.03704 0.03713 0.04014 Eigenvalues --- 0.04158 0.04191 0.04426 0.04871 0.04955 Eigenvalues --- 0.04970 0.05186 0.05788 0.05982 0.06118 Eigenvalues --- 0.06773 0.06823 0.06833 0.09632 0.10116 Eigenvalues --- 0.10449 0.10544 0.12775 0.24733 0.24928 Eigenvalues --- 0.24968 0.26202 0.26943 0.27502 0.27952 Eigenvalues --- 0.28211 0.31691 0.32314 0.32464 0.33061 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 0.31433 -0.31363 0.23669 -0.23626 0.23580 R12 R25 R16 R22 R13 1 -0.23530 0.16405 -0.16322 0.16113 -0.16036 RFO step: Lambda0=2.374199483D-10 Lambda=-1.79758642D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073243 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00002 0.00000 -0.00007 -0.00007 2.03328 R2 2.62519 -0.00004 0.00000 0.00031 0.00031 2.62549 R3 2.62509 -0.00003 0.00000 0.00033 0.00033 2.62541 R4 5.04913 0.00021 0.00000 0.00158 0.00158 5.05072 R5 5.24398 0.00005 0.00000 -0.00025 -0.00025 5.24373 R6 5.05034 0.00020 0.00000 0.00141 0.00141 5.05175 R7 5.24720 0.00004 0.00000 -0.00071 -0.00071 5.24649 R8 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R9 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R10 5.04971 0.00021 0.00000 0.00151 0.00151 5.05122 R11 3.81530 0.00007 0.00000 -0.00167 -0.00167 3.81364 R12 4.65031 -0.00006 0.00000 -0.00367 -0.00367 4.64664 R13 4.52345 -0.00009 0.00000 -0.00328 -0.00328 4.52017 R14 4.65086 -0.00006 0.00000 -0.00369 -0.00370 4.64717 R15 5.24507 0.00005 0.00000 -0.00033 -0.00033 5.24474 R16 4.52182 -0.00007 0.00000 -0.00291 -0.00291 4.51891 R17 2.03301 0.00011 0.00000 0.00013 0.00013 2.03314 R18 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R19 5.04869 0.00022 0.00000 0.00162 0.00162 5.05031 R20 3.81498 0.00007 0.00000 -0.00158 -0.00158 3.81340 R21 4.64948 -0.00005 0.00000 -0.00344 -0.00344 4.64603 R22 4.52315 -0.00009 0.00000 -0.00312 -0.00312 4.52002 R23 4.64932 -0.00004 0.00000 -0.00330 -0.00330 4.64602 R24 5.24316 0.00005 0.00000 -0.00023 -0.00023 5.24293 R25 4.52249 -0.00008 0.00000 -0.00300 -0.00300 4.51948 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62503 -0.00004 0.00000 0.00033 0.00033 2.62536 R28 2.62515 -0.00005 0.00000 0.00031 0.00031 2.62546 R29 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R30 2.03039 -0.00005 0.00000 -0.00017 -0.00017 2.03022 R31 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R32 2.03037 -0.00004 0.00000 -0.00017 -0.00016 2.03020 A1 2.06057 0.00009 0.00000 0.00050 0.00050 2.06107 A2 2.06048 0.00008 0.00000 0.00051 0.00051 2.06099 A3 1.90423 0.00007 0.00000 0.00104 0.00104 1.90527 A4 1.50932 0.00009 0.00000 0.00109 0.00109 1.51042 A5 1.90500 0.00007 0.00000 0.00096 0.00096 1.90597 A6 1.51029 0.00009 0.00000 0.00099 0.00099 1.51128 A7 2.10774 -0.00020 0.00000 -0.00154 -0.00154 2.10620 A8 1.68417 -0.00017 0.00000 -0.00165 -0.00165 1.68252 A9 1.87067 -0.00013 0.00000 -0.00154 -0.00154 1.86913 A10 1.68378 -0.00017 0.00000 -0.00161 -0.00161 1.68218 A11 1.87067 -0.00013 0.00000 -0.00153 -0.00153 1.86915 A12 0.93774 -0.00012 0.00000 -0.00059 -0.00059 0.93716 A13 1.04004 -0.00009 0.00000 -0.00040 -0.00041 1.03963 A14 1.04018 -0.00009 0.00000 -0.00043 -0.00043 1.03975 A15 0.95862 -0.00005 0.00000 -0.00026 -0.00026 0.95836 A16 2.07451 -0.00005 0.00000 0.00046 0.00046 2.07497 A17 2.07486 0.00007 0.00000 -0.00009 -0.00010 2.07476 A18 1.45740 0.00017 0.00000 0.00165 0.00165 1.45905 A19 2.21801 0.00013 0.00000 0.00191 0.00191 2.21992 A20 1.98612 0.00002 0.00000 0.00003 0.00003 1.98615 A21 2.29510 -0.00016 0.00000 -0.00163 -0.00163 2.29346 A22 1.52868 -0.00014 0.00000 -0.00215 -0.00215 1.52653 A23 1.49729 -0.00012 0.00000 -0.00114 -0.00114 1.49614 A24 1.43647 -0.00008 0.00000 -0.00063 -0.00063 1.43584 A25 2.14230 -0.00006 0.00000 -0.00037 -0.00037 2.14193 A26 0.85137 -0.00002 0.00000 0.00031 0.00031 0.85169 A27 0.86011 -0.00001 0.00000 0.00009 0.00009 0.86020 A28 0.75985 0.00003 0.00000 0.00059 0.00059 0.76044 A29 2.07480 -0.00005 0.00000 0.00042 0.00042 2.07522 A30 2.07489 0.00007 0.00000 -0.00012 -0.00012 2.07477 A31 1.45778 0.00017 0.00000 0.00161 0.00161 1.45939 A32 2.21772 0.00013 0.00000 0.00192 0.00192 2.21964 A33 1.98617 0.00002 0.00000 0.00001 0.00001 1.98618 A34 2.29452 -0.00015 0.00000 -0.00145 -0.00145 2.29307 A35 1.52713 -0.00013 0.00000 -0.00187 -0.00187 1.52526 A36 1.49729 -0.00011 0.00000 -0.00101 -0.00101 1.49628 A37 1.43771 -0.00008 0.00000 -0.00078 -0.00078 1.43693 A38 2.14305 -0.00007 0.00000 -0.00050 -0.00051 2.14254 A39 0.85162 -0.00002 0.00000 0.00027 0.00027 0.85189 A40 0.86025 -0.00001 0.00000 0.00007 0.00007 0.86032 A41 0.75994 0.00003 0.00000 0.00056 0.00056 0.76050 A42 0.93797 -0.00012 0.00000 -0.00063 -0.00063 0.93734 A43 1.04075 -0.00010 0.00000 -0.00057 -0.00057 1.04017 A44 1.90514 0.00007 0.00000 0.00085 0.00085 1.90599 A45 1.68398 -0.00017 0.00000 -0.00162 -0.00162 1.68235 A46 1.04068 -0.00010 0.00000 -0.00056 -0.00056 1.04011 A47 0.95959 -0.00007 0.00000 -0.00053 -0.00053 0.95906 A48 1.51027 0.00009 0.00000 0.00090 0.00090 1.51118 A49 1.87142 -0.00015 0.00000 -0.00169 -0.00169 1.86973 A50 1.90434 0.00007 0.00000 0.00093 0.00093 1.90527 A51 1.68444 -0.00017 0.00000 -0.00169 -0.00169 1.68275 A52 1.50937 0.00009 0.00000 0.00099 0.00099 1.51036 A53 1.87141 -0.00015 0.00000 -0.00170 -0.00171 1.86970 A54 2.06080 0.00008 0.00000 0.00040 0.00040 2.06120 A55 2.06090 0.00008 0.00000 0.00040 0.00040 2.06130 A56 2.10738 -0.00020 0.00000 -0.00142 -0.00142 2.10597 A57 0.85157 -0.00002 0.00000 0.00027 0.00027 0.85184 A58 0.86035 -0.00002 0.00000 0.00003 0.00003 0.86037 A59 1.45763 0.00017 0.00000 0.00162 0.00162 1.45925 A60 2.29455 -0.00015 0.00000 -0.00154 -0.00154 2.29302 A61 0.75998 0.00003 0.00000 0.00055 0.00055 0.76053 A62 2.21754 0.00014 0.00000 0.00192 0.00192 2.21945 A63 1.52721 -0.00014 0.00000 -0.00194 -0.00194 1.52527 A64 1.43813 -0.00010 0.00000 -0.00086 -0.00086 1.43728 A65 1.49724 -0.00010 0.00000 -0.00106 -0.00106 1.49619 A66 2.14352 -0.00008 0.00000 -0.00058 -0.00058 2.14293 A67 2.07492 -0.00005 0.00000 0.00038 0.00039 2.07531 A68 2.07452 0.00010 0.00000 0.00004 0.00004 2.07455 A69 1.98629 0.00000 0.00000 -0.00003 -0.00004 1.98625 A70 0.85126 -0.00002 0.00000 0.00033 0.00033 0.85158 A71 0.86026 -0.00002 0.00000 0.00004 0.00004 0.86030 A72 1.45718 0.00017 0.00000 0.00169 0.00169 1.45886 A73 2.29465 -0.00016 0.00000 -0.00160 -0.00160 2.29305 A74 0.75987 0.00003 0.00000 0.00058 0.00058 0.76045 A75 2.21761 0.00014 0.00000 0.00197 0.00197 2.21957 A76 1.52841 -0.00014 0.00000 -0.00213 -0.00214 1.52628 A77 1.43755 -0.00011 0.00000 -0.00087 -0.00087 1.43668 A78 1.49669 -0.00011 0.00000 -0.00105 -0.00105 1.49564 A79 2.14349 -0.00008 0.00000 -0.00064 -0.00064 2.14285 A80 2.07455 -0.00005 0.00000 0.00046 0.00046 2.07501 A81 2.07447 0.00011 0.00000 0.00005 0.00005 2.07451 A82 1.98632 0.00000 0.00000 -0.00004 -0.00004 1.98629 D1 -0.32404 0.00011 0.00000 0.00098 0.00097 -0.32307 D2 -2.87421 0.00001 0.00000 0.00025 0.00025 -2.87395 D3 2.02035 0.00001 0.00000 0.00027 0.00027 2.02062 D4 1.61106 -0.00004 0.00000 -0.00017 -0.00017 1.61089 D5 -3.11065 0.00019 0.00000 0.00253 0.00252 -3.10812 D6 0.62237 0.00009 0.00000 0.00180 0.00180 0.62418 D7 -0.76626 0.00009 0.00000 0.00182 0.00182 -0.76444 D8 -1.17555 0.00004 0.00000 0.00139 0.00138 -1.17417 D9 -2.34375 0.00010 0.00000 0.00061 0.00061 -2.34315 D10 1.38927 0.00000 0.00000 -0.00012 -0.00012 1.38915 D11 0.00064 0.00000 0.00000 -0.00010 -0.00010 0.00054 D12 -0.40865 -0.00005 0.00000 -0.00054 -0.00054 -0.40919 D13 -1.98693 0.00005 0.00000 0.00036 0.00036 -1.98657 D14 1.74609 -0.00005 0.00000 -0.00036 -0.00036 1.74573 D15 0.35746 -0.00005 0.00000 -0.00034 -0.00034 0.35712 D16 -0.05183 -0.00010 0.00000 -0.00078 -0.00078 -0.05261 D17 0.32384 -0.00010 0.00000 -0.00082 -0.00081 0.32303 D18 2.87471 -0.00001 0.00000 -0.00025 -0.00025 2.87446 D19 -2.02021 -0.00001 0.00000 -0.00029 -0.00029 -2.02050 D20 -1.60893 0.00003 0.00000 -0.00006 -0.00006 -1.60899 D21 3.11046 -0.00018 0.00000 -0.00237 -0.00237 3.10810 D22 -0.62186 -0.00009 0.00000 -0.00180 -0.00180 -0.62365 D23 0.76641 -0.00009 0.00000 -0.00184 -0.00184 0.76457 D24 1.17769 -0.00005 0.00000 -0.00162 -0.00161 1.17608 D25 2.34420 -0.00009 0.00000 -0.00051 -0.00051 2.34369 D26 -1.38812 0.00000 0.00000 0.00006 0.00006 -1.38806 D27 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 D28 0.41142 0.00004 0.00000 0.00024 0.00024 0.41167 D29 1.98785 -0.00004 0.00000 -0.00032 -0.00032 1.98753 D30 -1.74447 0.00005 0.00000 0.00025 0.00025 -1.74422 D31 -0.35620 0.00005 0.00000 0.00021 0.00021 -0.35600 D32 0.05508 0.00009 0.00000 0.00043 0.00043 0.05551 D33 1.43640 -0.00003 0.00000 -0.00045 -0.00045 1.43595 D34 2.46314 0.00003 0.00000 0.00018 0.00018 2.46332 D35 -2.14306 -0.00004 0.00000 0.00006 0.00006 -2.14300 D36 1.98894 -0.00007 0.00000 -0.00139 -0.00139 1.98755 D37 -2.70496 0.00001 0.00000 -0.00032 -0.00032 -2.70528 D38 -1.67821 0.00007 0.00000 0.00031 0.00031 -1.67790 D39 -0.00122 0.00000 0.00000 0.00019 0.00019 -0.00104 D40 -2.15241 -0.00002 0.00000 -0.00126 -0.00126 -2.15368 D41 -3.09865 -0.00001 0.00000 -0.00008 -0.00008 -3.09873 D42 -2.07191 0.00005 0.00000 0.00056 0.00056 -2.07135 D43 -0.39492 -0.00002 0.00000 0.00043 0.00043 -0.39449 D44 -2.54611 -0.00005 0.00000 -0.00102 -0.00102 -2.54713 D45 2.72601 -0.00001 0.00000 -0.00015 -0.00015 2.72586 D46 -2.53044 0.00004 0.00000 0.00049 0.00049 -2.52995 D47 -0.85345 -0.00002 0.00000 0.00036 0.00036 -0.85309 D48 -3.00463 -0.00005 0.00000 -0.00109 -0.00109 -3.00572 D49 -1.43602 0.00003 0.00000 0.00045 0.00045 -1.43557 D50 -2.46280 -0.00003 0.00000 -0.00019 -0.00019 -2.46299 D51 2.14155 0.00004 0.00000 0.00009 0.00009 2.14164 D52 -1.99138 0.00007 0.00000 0.00169 0.00169 -1.98969 D53 2.70534 -0.00001 0.00000 0.00032 0.00032 2.70567 D54 1.67856 -0.00007 0.00000 -0.00033 -0.00032 1.67824 D55 -0.00027 0.00000 0.00000 -0.00004 -0.00004 -0.00031 D56 2.14998 0.00003 0.00000 0.00156 0.00156 2.15154 D57 3.10054 0.00001 0.00000 -0.00007 -0.00007 3.10047 D58 2.07376 -0.00005 0.00000 -0.00072 -0.00072 2.07304 D59 0.39492 0.00002 0.00000 -0.00043 -0.00043 0.39449 D60 2.54518 0.00005 0.00000 0.00117 0.00117 2.54634 D61 -2.72392 0.00001 0.00000 -0.00003 -0.00003 -2.72395 D62 2.53249 -0.00005 0.00000 -0.00068 -0.00068 2.53181 D63 0.85365 0.00002 0.00000 -0.00039 -0.00039 0.85326 D64 3.00391 0.00006 0.00000 0.00121 0.00121 3.00511 D65 0.39436 0.00002 0.00000 -0.00030 -0.00030 0.39407 D66 0.85293 0.00003 0.00000 -0.00020 -0.00020 0.85273 D67 2.14109 0.00004 0.00000 0.00016 0.00016 2.14125 D68 -0.00122 0.00000 0.00000 0.00019 0.00019 -0.00104 D69 2.54499 0.00005 0.00000 0.00125 0.00124 2.54624 D70 3.00356 0.00006 0.00000 0.00135 0.00135 3.00490 D71 -1.99147 0.00007 0.00000 0.00170 0.00170 -1.98977 D72 2.14940 0.00003 0.00000 0.00173 0.00173 2.15113 D73 3.10022 0.00001 0.00000 0.00003 0.00003 3.10026 D74 -2.72440 0.00002 0.00000 0.00014 0.00014 -2.72426 D75 -1.43624 0.00003 0.00000 0.00049 0.00049 -1.43575 D76 2.70464 -0.00001 0.00000 0.00052 0.00052 2.70515 D77 2.07345 -0.00004 0.00000 -0.00060 -0.00060 2.07285 D78 2.53202 -0.00004 0.00000 -0.00050 -0.00050 2.53151 D79 -2.46301 -0.00002 0.00000 -0.00015 -0.00015 -2.46316 D80 1.67786 -0.00006 0.00000 -0.00012 -0.00012 1.67775 D81 -2.02542 -0.00007 0.00000 -0.00101 -0.00101 -2.02643 D82 -0.90517 0.00004 0.00000 0.00066 0.00066 -0.90450 D83 -0.39436 -0.00002 0.00000 0.00030 0.00030 -0.39406 D84 -0.85280 -0.00003 0.00000 0.00019 0.00019 -0.85261 D85 -2.14264 -0.00004 0.00000 0.00000 0.00000 -2.14264 D86 -0.00027 0.00000 0.00000 -0.00004 -0.00004 -0.00031 D87 -2.54551 -0.00005 0.00000 -0.00123 -0.00122 -2.54674 D88 -3.00395 -0.00005 0.00000 -0.00133 -0.00133 -3.00528 D89 1.98939 -0.00006 0.00000 -0.00152 -0.00152 1.98787 D90 -2.15143 -0.00003 0.00000 -0.00156 -0.00156 -2.15298 D91 -3.09809 -0.00001 0.00000 -0.00025 -0.00025 -3.09834 D92 2.72666 -0.00002 0.00000 -0.00036 -0.00036 2.72630 D93 1.43682 -0.00003 0.00000 -0.00055 -0.00055 1.43627 D94 -2.70400 0.00001 0.00000 -0.00059 -0.00059 -2.70459 D95 -2.07137 0.00004 0.00000 0.00037 0.00037 -2.07100 D96 -2.52980 0.00003 0.00000 0.00026 0.00026 -2.52954 D97 2.46353 0.00002 0.00000 0.00008 0.00008 2.46361 D98 -1.67728 0.00006 0.00000 0.00004 0.00004 -1.67725 D99 2.02717 0.00007 0.00000 0.00083 0.00083 2.02799 D100 0.90361 -0.00004 0.00000 -0.00050 -0.00050 0.90311 D101 0.00064 0.00000 0.00000 -0.00010 -0.00010 0.00054 D102 0.41183 0.00004 0.00000 0.00017 0.00017 0.41199 D103 2.34468 -0.00009 0.00000 -0.00073 -0.00073 2.34395 D104 -1.38786 0.00000 0.00000 -0.00004 -0.00004 -1.38790 D105 -0.35560 0.00004 0.00000 0.00004 0.00004 -0.35556 D106 0.05559 0.00009 0.00000 0.00031 0.00031 0.05590 D107 1.98844 -0.00005 0.00000 -0.00059 -0.00059 1.98785 D108 -1.74410 0.00004 0.00000 0.00010 0.00010 -1.74400 D109 -2.02013 -0.00001 0.00000 -0.00022 -0.00022 -2.02035 D110 -1.60894 0.00004 0.00000 0.00004 0.00004 -1.60889 D111 0.32391 -0.00010 0.00000 -0.00086 -0.00086 0.32306 D112 2.87456 -0.00001 0.00000 -0.00016 -0.00016 2.87439 D113 0.76747 -0.00010 0.00000 -0.00206 -0.00206 0.76541 D114 1.17866 -0.00005 0.00000 -0.00180 -0.00180 1.17686 D115 3.11151 -0.00019 0.00000 -0.00270 -0.00270 3.10881 D116 -0.62103 -0.00010 0.00000 -0.00201 -0.00200 -0.62304 D117 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 D118 -0.40920 -0.00005 0.00000 -0.00042 -0.00042 -0.40961 D119 -2.34357 0.00010 0.00000 0.00066 0.00066 -2.34291 D120 1.38965 0.00000 0.00000 -0.00019 -0.00019 1.38947 D121 0.35681 -0.00005 0.00000 -0.00016 -0.00016 0.35665 D122 -0.05253 -0.00010 0.00000 -0.00060 -0.00060 -0.05313 D123 -1.98691 0.00005 0.00000 0.00048 0.00048 -1.98643 D124 1.74632 -0.00005 0.00000 -0.00037 -0.00037 1.74595 D125 2.02029 0.00001 0.00000 0.00020 0.00020 2.02048 D126 1.61095 -0.00004 0.00000 -0.00024 -0.00024 1.61071 D127 -0.32343 0.00010 0.00000 0.00083 0.00083 -0.32259 D128 -2.87339 0.00000 0.00000 -0.00001 -0.00001 -2.87340 D129 -0.76729 0.00010 0.00000 0.00204 0.00204 -0.76525 D130 -1.17663 0.00005 0.00000 0.00160 0.00160 -1.17503 D131 -3.11100 0.00019 0.00000 0.00268 0.00267 -3.10833 D132 0.62222 0.00009 0.00000 0.00183 0.00183 0.62405 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003902 0.001800 NO RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-8.980103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402881 -0.001126 -0.307016 2 1 0 -1.769262 -0.001022 -1.318682 3 6 0 -0.980054 -1.208262 0.235515 4 1 0 -1.298494 -2.125931 -0.227115 5 1 0 -0.849721 -1.281579 1.299396 6 6 0 -0.982108 1.206288 0.236380 7 1 0 -1.301944 2.123894 -0.225411 8 1 0 -0.851426 1.278915 1.300266 9 6 0 1.402400 0.001545 0.307239 10 1 0 1.768624 0.002373 1.318949 11 6 0 0.979643 1.208037 -0.236596 12 1 0 1.297778 2.126387 0.224888 13 1 0 0.849160 1.279902 -1.300564 14 6 0 0.982245 -1.206311 -0.235717 15 1 0 1.302166 -2.123453 0.226943 16 1 0 0.852843 -1.279488 -1.299719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075966 0.000000 3 C 1.389352 2.120332 0.000000 4 H 2.128867 2.434826 1.075893 0.000000 5 H 2.127464 3.056094 1.074339 1.801267 0.000000 6 C 1.389309 2.120243 2.414551 3.379144 2.708691 7 H 2.128980 2.434932 3.379249 4.249826 3.758561 8 H 2.127432 3.056068 2.708559 3.758422 2.560494 9 C 2.871746 3.564137 2.672989 3.479442 2.775397 10 H 3.564018 4.412907 3.192914 4.040693 2.916272 11 C 2.672725 3.192055 3.146713 4.037987 3.450222 12 H 3.478907 4.039210 4.038380 5.002713 4.168998 13 H 2.774862 2.915001 3.449133 4.167062 4.025812 14 C 2.673272 3.193169 2.018089 2.459176 2.391304 15 H 3.479463 4.040710 2.458897 2.640001 2.547454 16 H 2.776321 2.917237 2.391972 2.548567 3.107109 6 7 8 9 10 6 C 0.000000 7 H 1.075893 0.000000 8 H 1.074340 1.801290 0.000000 9 C 2.672509 3.478729 2.774438 0.000000 10 H 3.191848 4.039095 2.914545 1.075954 0.000000 11 C 2.017964 2.458568 2.391607 1.389282 2.120339 12 H 2.458575 2.638433 2.548278 2.129010 2.435180 13 H 2.391894 2.548631 3.107460 2.127276 3.056034 14 C 3.146775 4.038302 3.449339 1.389333 2.120446 15 H 4.037966 5.002595 4.167264 2.128875 2.434994 16 H 3.450468 4.168962 4.026149 2.127292 3.056018 11 12 13 14 15 11 C 0.000000 12 H 1.075893 0.000000 13 H 1.074345 1.801333 0.000000 14 C 2.414349 3.379141 2.707926 0.000000 15 H 3.379010 4.249843 3.757833 1.075896 0.000000 16 H 2.708152 3.757975 2.559392 1.074337 1.801350 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 1.408829 0.000190 -0.277873 2 1 0 1.796067 -0.000169 -1.281741 3 6 0 0.975689 1.207617 0.255803 4 1 0 1.304260 2.125066 -0.200130 5 1 0 0.823418 1.281027 1.316759 6 6 0 0.976077 -1.206935 0.256688 7 1 0 1.304775 -2.124760 -0.198394 8 1 0 0.823358 -1.279467 1.317641 9 6 0 -1.408564 -0.000564 0.278198 10 1 0 -1.795646 -0.001137 1.282113 11 6 0 -0.975467 -1.207347 -0.256783 12 1 0 -1.303709 -2.125478 0.198011 13 1 0 -0.823043 -1.279306 -1.317823 14 6 0 -0.976439 1.207002 -0.255936 15 1 0 -1.305240 2.124364 0.200013 16 1 0 -0.824997 1.280085 -1.317031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851693 4.0457993 2.4747057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8356335416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619305179 A.U. after 8 cycles Convg = 0.6436D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693702 -0.000015433 -0.000349325 2 1 -0.000260705 -0.000005675 0.000114202 3 6 -0.000227448 0.000436127 0.000202468 4 1 0.000345578 -0.000170088 -0.000120206 5 1 -0.000028104 0.000015241 -0.000036563 6 6 -0.000211667 -0.000405484 0.000174803 7 1 0.000307249 0.000156524 -0.000117780 8 1 -0.000018707 -0.000008296 -0.000041813 9 6 0.000768338 -0.000016651 0.000293664 10 1 0.000239905 -0.000004765 -0.000103786 11 6 0.000219013 -0.000403317 -0.000163206 12 1 -0.000318749 0.000155512 0.000121022 13 1 0.000000432 0.000006928 0.000046050 14 6 0.000235093 0.000434531 -0.000166569 15 1 -0.000335937 -0.000169619 0.000106284 16 1 -0.000020589 -0.000005535 0.000040755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768338 RMS 0.000252458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143170 RMS 0.000059517 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02286 0.01492 0.01735 0.01883 0.02044 Eigenvalues --- 0.02389 0.02744 0.03246 0.03704 0.04009 Eigenvalues --- 0.04047 0.04158 0.04197 0.04477 0.04956 Eigenvalues --- 0.04965 0.05182 0.05411 0.05789 0.05983 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10060 Eigenvalues --- 0.10365 0.10546 0.11558 0.24743 0.24932 Eigenvalues --- 0.24977 0.25993 0.26948 0.27513 0.27788 Eigenvalues --- 0.28212 0.31683 0.32318 0.32449 0.33061 Eigenvalues --- 0.36480 0.36484 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R21 R14 1 0.31536 -0.31269 0.23754 0.23666 -0.23519 R12 R25 R16 R22 R13 1 -0.23423 0.16493 -0.16228 0.16201 -0.15937 RFO step: Lambda0=2.310217989D-10 Lambda=-2.73953863D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152660 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 -0.00002 0.00000 -0.00015 -0.00015 2.03313 R2 2.62549 -0.00006 0.00000 0.00020 0.00020 2.62569 R3 2.62541 -0.00006 0.00000 0.00025 0.00025 2.62566 R4 5.05072 0.00014 0.00000 0.00444 0.00444 5.05516 R5 5.24373 0.00004 0.00000 0.00099 0.00099 5.24472 R6 5.05175 0.00013 0.00000 0.00399 0.00399 5.05574 R7 5.24649 0.00003 0.00000 -0.00030 -0.00030 5.24619 R8 2.03314 0.00008 0.00000 0.00016 0.00017 2.03331 R9 2.03021 -0.00004 0.00000 -0.00022 -0.00021 2.02999 R10 5.05122 0.00014 0.00000 0.00426 0.00427 5.05548 R11 3.81364 0.00007 0.00000 -0.00094 -0.00094 3.81270 R12 4.64664 -0.00003 0.00000 -0.00639 -0.00640 4.64025 R13 4.52017 -0.00003 0.00000 -0.00421 -0.00421 4.51596 R14 4.64717 -0.00003 0.00000 -0.00654 -0.00655 4.64062 R15 5.24474 0.00004 0.00000 0.00078 0.00078 5.24552 R16 4.51891 -0.00002 0.00000 -0.00332 -0.00333 4.51558 R17 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R18 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R19 5.05031 0.00014 0.00000 0.00457 0.00457 5.05488 R20 3.81340 0.00007 0.00000 -0.00078 -0.00078 3.81262 R21 4.64603 -0.00003 0.00000 -0.00591 -0.00591 4.64012 R22 4.52002 -0.00003 0.00000 -0.00386 -0.00386 4.51616 R23 4.64602 -0.00002 0.00000 -0.00566 -0.00567 4.64035 R24 5.24293 0.00004 0.00000 0.00120 0.00120 5.24413 R25 4.51948 -0.00002 0.00000 -0.00357 -0.00357 4.51591 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R27 2.62536 -0.00006 0.00000 0.00027 0.00027 2.62563 R28 2.62546 -0.00007 0.00000 0.00021 0.00021 2.62567 R29 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R30 2.03022 -0.00003 0.00000 -0.00024 -0.00024 2.02998 R31 2.03315 0.00008 0.00000 0.00016 0.00016 2.03331 R32 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02997 A1 2.06107 0.00006 0.00000 0.00118 0.00118 2.06225 A2 2.06099 0.00006 0.00000 0.00119 0.00120 2.06219 A3 1.90527 0.00006 0.00000 0.00259 0.00259 1.90786 A4 1.51042 0.00007 0.00000 0.00279 0.00279 1.51321 A5 1.90597 0.00006 0.00000 0.00235 0.00236 1.90833 A6 1.51128 0.00006 0.00000 0.00248 0.00248 1.51376 A7 2.10620 -0.00014 0.00000 -0.00301 -0.00302 2.10318 A8 1.68252 -0.00012 0.00000 -0.00321 -0.00321 1.67931 A9 1.86913 -0.00009 0.00000 -0.00300 -0.00301 1.86613 A10 1.68218 -0.00012 0.00000 -0.00310 -0.00310 1.67908 A11 1.86915 -0.00009 0.00000 -0.00299 -0.00299 1.86615 A12 0.93716 -0.00009 0.00000 -0.00153 -0.00153 0.93562 A13 1.03963 -0.00007 0.00000 -0.00122 -0.00123 1.03841 A14 1.03975 -0.00007 0.00000 -0.00128 -0.00129 1.03847 A15 0.95836 -0.00005 0.00000 -0.00098 -0.00098 0.95738 A16 2.07497 -0.00003 0.00000 0.00141 0.00141 2.07639 A17 2.07476 0.00005 0.00000 -0.00018 -0.00018 2.07458 A18 1.45905 0.00012 0.00000 0.00322 0.00322 1.46228 A19 2.21992 0.00009 0.00000 0.00346 0.00346 2.22338 A20 1.98615 0.00001 0.00000 0.00006 0.00005 1.98620 A21 2.29346 -0.00012 0.00000 -0.00423 -0.00423 2.28923 A22 1.52653 -0.00011 0.00000 -0.00515 -0.00515 1.52138 A23 1.49614 -0.00009 0.00000 -0.00270 -0.00269 1.49345 A24 1.43584 -0.00005 0.00000 -0.00093 -0.00092 1.43492 A25 2.14193 -0.00004 0.00000 -0.00078 -0.00078 2.14115 A26 0.85169 -0.00002 0.00000 0.00044 0.00044 0.85212 A27 0.86020 -0.00001 0.00000 -0.00021 -0.00021 0.85999 A28 0.76044 0.00002 0.00000 0.00093 0.00093 0.76137 A29 2.07522 -0.00003 0.00000 0.00131 0.00131 2.07653 A30 2.07477 0.00005 0.00000 -0.00024 -0.00024 2.07453 A31 1.45939 0.00012 0.00000 0.00311 0.00311 1.46250 A32 2.21964 0.00009 0.00000 0.00352 0.00352 2.22317 A33 1.98618 0.00001 0.00000 0.00001 0.00000 1.98619 A34 2.29307 -0.00012 0.00000 -0.00382 -0.00383 2.28924 A35 1.52526 -0.00010 0.00000 -0.00446 -0.00447 1.52079 A36 1.49628 -0.00008 0.00000 -0.00246 -0.00245 1.49382 A37 1.43693 -0.00005 0.00000 -0.00133 -0.00133 1.43559 A38 2.14254 -0.00004 0.00000 -0.00110 -0.00110 2.14144 A39 0.85189 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0.85219 A58 0.86037 -0.00002 0.00000 -0.00034 -0.00034 0.86003 A59 1.45925 0.00012 0.00000 0.00315 0.00315 1.46240 A60 2.29302 -0.00012 0.00000 -0.00396 -0.00397 2.28905 A61 0.76053 0.00001 0.00000 0.00081 0.00081 0.76134 A62 2.21945 0.00009 0.00000 0.00355 0.00355 2.22300 A63 1.52527 -0.00010 0.00000 -0.00458 -0.00459 1.52068 A64 1.43728 -0.00006 0.00000 -0.00149 -0.00149 1.43578 A65 1.49619 -0.00007 0.00000 -0.00255 -0.00254 1.49364 A66 2.14293 -0.00005 0.00000 -0.00130 -0.00130 2.14164 A67 2.07531 -0.00003 0.00000 0.00120 0.00121 2.07651 A68 2.07455 0.00007 0.00000 0.00002 0.00001 2.07457 A69 1.98625 0.00000 0.00000 0.00001 0.00000 1.98625 A70 0.85158 -0.00002 0.00000 0.00048 0.00048 0.85207 A71 0.86030 -0.00002 0.00000 -0.00030 -0.00030 0.86000 A72 1.45886 0.00012 0.00000 0.00332 0.00332 1.46219 A73 2.29305 -0.00012 0.00000 -0.00408 -0.00409 2.28896 A74 0.76045 0.00002 0.00000 0.00089 0.00089 0.76134 A75 2.21957 0.00009 0.00000 0.00362 0.00363 2.22320 A76 1.52628 -0.00011 0.00000 -0.00507 -0.00508 1.52120 A77 1.43668 -0.00007 0.00000 -0.00148 -0.00148 1.43520 A78 1.49564 -0.00008 0.00000 -0.00248 -0.00247 1.49317 A79 2.14285 -0.00006 0.00000 -0.00142 -0.00142 2.14143 A80 2.07501 -0.00003 0.00000 0.00138 0.00139 2.07640 A81 2.07451 0.00007 0.00000 0.00005 0.00004 2.07456 A82 1.98629 0.00000 0.00000 0.00001 0.00000 1.98629 D1 -0.32307 0.00010 0.00000 0.00361 0.00361 -0.31946 D2 -2.87395 0.00002 0.00000 0.00125 0.00125 -2.87270 D3 2.02062 0.00001 0.00000 0.00118 0.00118 2.02180 D4 1.61089 -0.00002 0.00000 0.00019 0.00019 1.61108 D5 -3.10812 0.00013 0.00000 0.00536 0.00535 -3.10277 D6 0.62418 0.00006 0.00000 0.00300 0.00299 0.62717 D7 -0.76444 0.00005 0.00000 0.00293 0.00293 -0.76151 D8 -1.17417 0.00002 0.00000 0.00194 0.00194 -1.17223 D9 -2.34315 0.00008 0.00000 0.00215 0.00214 -2.34101 D10 1.38915 0.00001 0.00000 -0.00021 -0.00021 1.38894 D11 0.00054 0.00000 0.00000 -0.00028 -0.00028 0.00026 D12 -0.40919 -0.00003 0.00000 -0.00127 -0.00127 -0.41046 D13 -1.98657 0.00005 0.00000 0.00157 0.00157 -1.98500 D14 1.74573 -0.00002 0.00000 -0.00079 -0.00079 1.74494 D15 0.35712 -0.00003 0.00000 -0.00086 -0.00085 0.35627 D16 -0.05261 -0.00007 0.00000 -0.00185 -0.00185 -0.05446 D17 0.32303 -0.00009 0.00000 -0.00328 -0.00327 0.31975 D18 2.87446 -0.00002 0.00000 -0.00132 -0.00132 2.87314 D19 -2.02050 -0.00001 0.00000 -0.00123 -0.00123 -2.02173 D20 -1.60899 0.00001 0.00000 -0.00086 -0.00086 -1.60986 D21 3.10810 -0.00012 0.00000 -0.00503 -0.00502 3.10308 D22 -0.62365 -0.00006 0.00000 -0.00307 -0.00307 -0.62672 D23 0.76457 -0.00005 0.00000 -0.00298 -0.00297 0.76160 D24 1.17608 -0.00002 0.00000 -0.00262 -0.00261 1.17347 D25 2.34369 -0.00007 0.00000 -0.00201 -0.00200 2.34168 D26 -1.38806 -0.00001 0.00000 -0.00005 -0.00005 -1.38811 D27 0.00016 0.00000 0.00000 0.00004 0.00004 0.00021 D28 0.41167 0.00003 0.00000 0.00041 0.00041 0.41208 D29 1.98753 -0.00004 0.00000 -0.00159 -0.00159 1.98594 D30 -1.74422 0.00002 0.00000 0.00037 0.00037 -1.74385 D31 -0.35600 0.00003 0.00000 0.00046 0.00046 -0.35554 D32 0.05551 0.00006 0.00000 0.00083 0.00082 0.05633 D33 1.43595 -0.00002 0.00000 -0.00105 -0.00105 1.43490 D34 2.46332 0.00002 0.00000 0.00010 0.00010 2.46343 D35 -2.14300 -0.00003 0.00000 -0.00014 -0.00014 -2.14314 D36 1.98755 -0.00005 0.00000 -0.00314 -0.00314 1.98441 D37 -2.70528 0.00001 0.00000 -0.00037 -0.00038 -2.70565 D38 -1.67790 0.00005 0.00000 0.00078 0.00078 -1.67712 D39 -0.00104 0.00000 0.00000 0.00054 0.00054 -0.00050 D40 -2.15368 -0.00002 0.00000 -0.00247 -0.00246 -2.15614 D41 -3.09873 -0.00001 0.00000 -0.00019 -0.00019 -3.09892 D42 -2.07135 0.00003 0.00000 0.00097 0.00097 -2.07039 D43 -0.39449 -0.00002 0.00000 0.00072 0.00073 -0.39376 D44 -2.54713 -0.00004 0.00000 -0.00228 -0.00228 -2.54940 D45 2.72586 -0.00002 0.00000 -0.00037 -0.00038 2.72548 D46 -2.52995 0.00002 0.00000 0.00078 0.00078 -2.52917 D47 -0.85309 -0.00002 0.00000 0.00054 0.00054 -0.85255 D48 -3.00572 -0.00005 0.00000 -0.00247 -0.00246 -3.00819 D49 -1.43557 0.00002 0.00000 0.00101 0.00101 -1.43456 D50 -2.46299 -0.00002 0.00000 -0.00017 -0.00017 -2.46316 D51 2.14164 0.00003 0.00000 0.00059 0.00058 2.14222 D52 -1.98969 0.00006 0.00000 0.00397 0.00396 -1.98573 D53 2.70567 -0.00001 0.00000 0.00034 0.00034 2.70601 D54 1.67824 -0.00005 0.00000 -0.00084 -0.00084 1.67740 D55 -0.00031 0.00000 0.00000 -0.00008 -0.00008 -0.00040 D56 2.15154 0.00003 0.00000 0.00330 0.00330 2.15484 D57 3.10047 0.00001 0.00000 -0.00030 -0.00030 3.10017 D58 2.07304 -0.00003 0.00000 -0.00148 -0.00148 2.07157 D59 0.39449 0.00002 0.00000 -0.00072 -0.00072 0.39377 D60 2.54634 0.00004 0.00000 0.00266 0.00266 2.54900 D61 -2.72395 0.00001 0.00000 -0.00019 -0.00019 -2.72413 D62 2.53181 -0.00003 0.00000 -0.00137 -0.00137 2.53045 D63 0.85326 0.00002 0.00000 -0.00061 -0.00061 0.85265 D64 3.00511 0.00005 0.00000 0.00277 0.00277 3.00788 D65 0.39407 0.00002 0.00000 -0.00036 -0.00036 0.39371 D66 0.85273 0.00003 0.00000 -0.00012 -0.00012 0.85262 D67 2.14125 0.00003 0.00000 0.00080 0.00080 2.14204 D68 -0.00104 0.00000 0.00000 0.00054 0.00054 -0.00050 D69 2.54624 0.00004 0.00000 0.00290 0.00289 2.54913 D70 3.00490 0.00005 0.00000 0.00314 0.00314 3.00804 D71 -1.98977 0.00006 0.00000 0.00405 0.00405 -1.98572 D72 2.15113 0.00003 0.00000 0.00379 0.00379 2.15492 D73 3.10026 0.00001 0.00000 -0.00002 -0.00002 3.10024 D74 -2.72426 0.00002 0.00000 0.00022 0.00023 -2.72403 D75 -1.43575 0.00002 0.00000 0.00114 0.00114 -1.43461 D76 2.70515 -0.00001 0.00000 0.00088 0.00088 2.70603 D77 2.07285 -0.00003 0.00000 -0.00123 -0.00123 2.07162 D78 2.53151 -0.00002 0.00000 -0.00099 -0.00098 2.53053 D79 -2.46316 -0.00002 0.00000 -0.00007 -0.00007 -2.46323 D80 1.67775 -0.00004 0.00000 -0.00033 -0.00033 1.67742 D81 -2.02643 -0.00005 0.00000 -0.00217 -0.00217 -2.02860 D82 -0.90450 0.00003 0.00000 0.00130 0.00130 -0.90321 D83 -0.39406 -0.00002 0.00000 0.00036 0.00036 -0.39370 D84 -0.85261 -0.00003 0.00000 0.00009 0.00009 -0.85251 D85 -2.14264 -0.00003 0.00000 -0.00034 -0.00033 -2.14297 D86 -0.00031 0.00000 0.00000 -0.00008 -0.00008 -0.00040 D87 -2.54674 -0.00004 0.00000 -0.00282 -0.00281 -2.54955 D88 -3.00528 -0.00005 0.00000 -0.00308 -0.00308 -3.00836 D89 1.98787 -0.00005 0.00000 -0.00351 -0.00351 1.98437 D90 -2.15298 -0.00002 0.00000 -0.00326 -0.00326 -2.15624 D91 -3.09834 -0.00001 0.00000 -0.00064 -0.00064 -3.09898 D92 2.72630 -0.00002 0.00000 -0.00090 -0.00090 2.72540 D93 1.43627 -0.00002 0.00000 -0.00133 -0.00133 1.43494 D94 -2.70459 0.00001 0.00000 -0.00108 -0.00108 -2.70567 D95 -2.07100 0.00003 0.00000 0.00055 0.00055 -2.07045 D96 -2.52954 0.00002 0.00000 0.00028 0.00028 -2.52926 D97 2.46361 0.00002 0.00000 -0.00015 -0.00015 2.46346 D98 -1.67725 0.00004 0.00000 0.00011 0.00010 -1.67714 D99 2.02799 0.00005 0.00000 0.00162 0.00162 2.02962 D100 0.90311 -0.00002 0.00000 -0.00084 -0.00084 0.90227 D101 0.00054 0.00000 0.00000 -0.00028 -0.00028 0.00026 D102 0.41199 0.00003 0.00000 0.00018 0.00018 0.41217 D103 2.34395 -0.00008 0.00000 -0.00251 -0.00251 2.34144 D104 -1.38790 -0.00001 0.00000 -0.00029 -0.00029 -1.38820 D105 -0.35556 0.00003 0.00000 0.00005 0.00004 -0.35551 D106 0.05590 0.00006 0.00000 0.00050 0.00050 0.05640 D107 1.98785 -0.00005 0.00000 -0.00218 -0.00218 1.98567 D108 -1.74400 0.00002 0.00000 0.00003 0.00003 -1.74397 D109 -2.02035 -0.00001 0.00000 -0.00113 -0.00113 -2.02148 D110 -1.60889 0.00002 0.00000 -0.00068 -0.00068 -1.60957 D111 0.32306 -0.00009 0.00000 -0.00336 -0.00336 0.31970 D112 2.87439 -0.00002 0.00000 -0.00115 -0.00115 2.87325 D113 0.76541 -0.00006 0.00000 -0.00360 -0.00360 0.76181 D114 1.17686 -0.00003 0.00000 -0.00315 -0.00314 1.17372 D115 3.10881 -0.00013 0.00000 -0.00583 -0.00583 3.10299 D116 -0.62304 -0.00006 0.00000 -0.00362 -0.00361 -0.62665 D117 0.00016 0.00000 0.00000 0.00004 0.00004 0.00021 D118 -0.40961 -0.00003 0.00000 -0.00094 -0.00094 -0.41056 D119 -2.34291 0.00008 0.00000 0.00224 0.00224 -2.34068 D120 1.38947 0.00001 0.00000 -0.00037 -0.00037 1.38909 D121 0.35665 -0.00003 0.00000 -0.00040 -0.00040 0.35625 D122 -0.05313 -0.00006 0.00000 -0.00139 -0.00138 -0.05451 D123 -1.98643 0.00005 0.00000 0.00179 0.00179 -1.98464 D124 1.74595 -0.00003 0.00000 -0.00082 -0.00082 1.74514 D125 2.02048 0.00001 0.00000 0.00107 0.00107 2.02155 D126 1.61071 -0.00002 0.00000 0.00008 0.00008 1.61079 D127 -0.32259 0.00009 0.00000 0.00326 0.00326 -0.31933 D128 -2.87340 0.00002 0.00000 0.00065 0.00065 -2.87275 D129 -0.76525 0.00006 0.00000 0.00354 0.00353 -0.76172 D130 -1.17503 0.00002 0.00000 0.00255 0.00254 -1.17248 D131 -3.10833 0.00013 0.00000 0.00573 0.00572 -3.10261 D132 0.62405 0.00006 0.00000 0.00312 0.00311 0.62717 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.009150 0.001800 NO RMS Displacement 0.001528 0.001200 NO Predicted change in Energy=-1.370237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405713 -0.001208 -0.308090 2 1 0 -1.773948 -0.001277 -1.318996 3 6 0 -0.979966 -1.207299 0.234752 4 1 0 -1.294162 -2.126664 -0.227613 5 1 0 -0.848938 -1.279692 1.298496 6 6 0 -0.982103 1.205381 0.235277 7 1 0 -1.298075 2.124481 -0.226409 8 1 0 -0.850813 1.277362 1.299017 9 6 0 1.405494 0.001491 0.307920 10 1 0 1.773466 0.002186 1.318921 11 6 0 0.979739 1.207257 -0.235553 12 1 0 1.293826 2.126945 0.226248 13 1 0 0.848476 1.278987 -1.299308 14 6 0 0.982200 -1.205451 -0.234912 15 1 0 1.297934 -2.124177 0.227677 16 1 0 0.851553 -1.278153 -1.298670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075885 0.000000 3 C 1.389457 2.121091 0.000000 4 H 2.129902 2.436920 1.075980 0.000000 5 H 2.127355 3.056346 1.074226 1.801276 0.000000 6 C 1.389442 2.121039 2.412680 3.378486 2.706243 7 H 2.129980 2.437017 3.378553 4.251148 3.757054 8 H 2.127309 3.056319 2.706081 3.756934 2.557055 9 C 2.877908 3.571514 2.675246 3.479078 2.775812 10 H 3.571324 4.420720 3.196821 4.041549 2.919012 11 C 2.675076 3.196435 3.145109 4.035557 3.447069 12 H 3.478801 4.040835 4.035762 4.999686 4.164892 13 H 2.775388 2.918316 3.446469 4.163879 4.022018 14 C 2.675385 3.197127 2.017593 2.455711 2.389544 15 H 3.479044 4.041703 2.455513 2.631779 2.543397 16 H 2.776164 2.919603 2.389742 2.543861 3.104343 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074226 1.801271 0.000000 9 C 2.674929 3.478775 2.775075 0.000000 10 H 3.196110 4.040612 2.917758 1.075884 0.000000 11 C 2.017550 2.455570 2.389716 1.389425 2.120987 12 H 2.455446 2.631131 2.544032 2.129952 2.436922 13 H 2.389850 2.544337 3.104654 2.127309 3.056297 14 C 3.145102 4.035861 3.446336 1.389443 2.121058 15 H 4.035416 4.999656 4.163574 2.129900 2.436876 16 H 3.447205 4.165161 4.022025 2.127315 3.056301 11 12 13 14 15 11 C 0.000000 12 H 1.075982 0.000000 13 H 1.074220 1.801302 0.000000 14 C 2.412708 3.378556 2.706150 0.000000 15 H 3.378503 4.251124 3.757022 1.075981 0.000000 16 H 2.706272 3.757083 2.557141 1.074214 1.801318 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 1.412103 -0.000216 -0.276924 2 1 0 1.802542 -0.000551 -1.279464 3 6 0 0.975723 1.206325 0.256391 4 1 0 1.300980 2.125356 -0.198938 5 1 0 0.821343 1.278881 1.316986 6 6 0 0.975380 -1.206356 0.256974 7 1 0 1.300515 -2.125792 -0.197627 8 1 0 0.820591 -1.278173 1.317561 9 6 0 -1.412005 -0.000023 0.276943 10 1 0 -1.802183 -0.000314 1.279584 11 6 0 -0.975604 -1.206238 -0.257004 12 1 0 -1.300738 -2.125592 0.197763 13 1 0 -0.820987 -1.278132 -1.317605 14 6 0 -0.975609 1.206470 -0.256429 15 1 0 -1.300528 2.125532 0.199081 16 1 0 -0.821462 1.279010 -1.317048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903470 4.0404072 2.4737298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8244698597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619319980 A.U. after 9 cycles Convg = 0.6177D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177099 -0.000006504 -0.000148548 2 1 -0.000149928 -0.000003931 0.000056786 3 6 -0.000217836 0.000095578 0.000161985 4 1 0.000069592 -0.000046099 -0.000024359 5 1 -0.000093543 0.000004188 0.000044575 6 6 -0.000211451 -0.000080819 0.000153387 7 1 0.000062138 0.000037323 -0.000030939 8 1 -0.000089763 0.000002343 0.000043415 9 6 -0.000149269 -0.000009784 0.000159271 10 1 0.000152380 -0.000004644 -0.000054429 11 6 0.000195542 -0.000079934 -0.000147528 12 1 -0.000056247 0.000037677 0.000023433 13 1 0.000084729 0.000004090 -0.000046999 14 6 0.000201755 0.000097517 -0.000152748 15 1 -0.000057262 -0.000043803 0.000014374 16 1 0.000082064 -0.000003198 -0.000051674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217836 RMS 0.000103532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055844 RMS 0.000015766 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02283 0.00921 0.01714 0.01810 0.02003 Eigenvalues --- 0.02116 0.02399 0.03244 0.03705 0.03915 Eigenvalues --- 0.04009 0.04158 0.04191 0.04485 0.04953 Eigenvalues --- 0.04955 0.05174 0.05325 0.05790 0.05983 Eigenvalues --- 0.06113 0.06821 0.06849 0.09643 0.10044 Eigenvalues --- 0.10345 0.10550 0.11422 0.24764 0.24941 Eigenvalues --- 0.25000 0.25914 0.26965 0.27542 0.27754 Eigenvalues --- 0.28221 0.31673 0.32327 0.32432 0.33064 Eigenvalues --- 0.36480 0.36484 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R21 R14 1 0.31492 -0.31329 0.23720 0.23631 -0.23516 R12 R25 R16 R22 R13 1 -0.23422 0.16466 -0.16239 0.16175 -0.15940 RFO step: Lambda0=2.233620684D-10 Lambda=-2.94751940D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040777 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62569 -0.00002 0.00000 -0.00022 -0.00022 2.62547 R3 2.62566 -0.00002 0.00000 -0.00022 -0.00022 2.62545 R4 5.05516 0.00001 0.00000 0.00278 0.00278 5.05794 R5 5.24472 0.00002 0.00000 0.00206 0.00206 5.24679 R6 5.05574 0.00001 0.00000 0.00266 0.00266 5.05840 R7 5.24619 0.00002 0.00000 0.00175 0.00175 5.24794 R8 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R9 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R10 5.05548 0.00001 0.00000 0.00275 0.00275 5.05823 R11 3.81270 0.00004 0.00000 0.00418 0.00418 3.81688 R12 4.64025 0.00002 0.00000 0.00231 0.00231 4.64255 R13 4.51596 0.00006 0.00000 0.00315 0.00315 4.51911 R14 4.64062 0.00001 0.00000 0.00223 0.00223 4.64285 R15 5.24552 0.00002 0.00000 0.00201 0.00201 5.24753 R16 4.51558 0.00006 0.00000 0.00331 0.00331 4.51890 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R19 5.05488 0.00002 0.00000 0.00286 0.00286 5.05774 R20 3.81262 0.00004 0.00000 0.00423 0.00423 3.81685 R21 4.64012 0.00002 0.00000 0.00238 0.00238 4.64250 R22 4.51616 0.00005 0.00000 0.00320 0.00320 4.51937 R23 4.64035 0.00002 0.00000 0.00236 0.00236 4.64271 R24 5.24413 0.00002 0.00000 0.00222 0.00222 5.24635 R25 4.51591 0.00005 0.00000 0.00329 0.00329 4.51919 R26 2.03313 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R28 2.62567 -0.00002 0.00000 -0.00021 -0.00021 2.62546 R29 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R30 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 R31 2.03331 0.00002 0.00000 0.00001 0.00001 2.03331 R32 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 A1 2.06225 0.00001 0.00000 0.00024 0.00024 2.06249 A2 2.06219 0.00001 0.00000 0.00025 0.00025 2.06244 A3 1.90786 0.00001 0.00000 0.00047 0.00047 1.90833 A4 1.51321 0.00002 0.00000 0.00064 0.00064 1.51385 A5 1.90833 0.00001 0.00000 0.00039 0.00039 1.90872 A6 1.51376 0.00002 0.00000 0.00055 0.00055 1.51431 A7 2.10318 -0.00001 0.00000 -0.00002 -0.00002 2.10317 A8 1.67931 0.00000 0.00000 0.00002 0.00002 1.67933 A9 1.86613 0.00000 0.00000 0.00007 0.00007 1.86620 A10 1.67908 0.00000 0.00000 0.00006 0.00006 1.67914 A11 1.86615 0.00000 0.00000 0.00008 0.00008 1.86623 A12 0.93562 -0.00001 0.00000 -0.00062 -0.00062 0.93501 A13 1.03841 -0.00001 0.00000 -0.00062 -0.00062 1.03779 A14 1.03847 -0.00002 0.00000 -0.00063 -0.00063 1.03784 A15 0.95738 -0.00002 0.00000 -0.00055 -0.00055 0.95683 A16 2.07639 0.00000 0.00000 0.00048 0.00048 2.07687 A17 2.07458 0.00000 0.00000 0.00019 0.00019 2.07477 A18 1.46228 0.00001 0.00000 -0.00002 -0.00002 1.46226 A19 2.22338 0.00000 0.00000 -0.00056 -0.00056 2.22283 A20 1.98620 0.00000 0.00000 0.00023 0.00023 1.98643 A21 2.28923 -0.00003 0.00000 -0.00125 -0.00125 2.28798 A22 1.52138 -0.00002 0.00000 -0.00096 -0.00096 1.52042 A23 1.49345 -0.00001 0.00000 -0.00054 -0.00054 1.49291 A24 1.43492 0.00001 0.00000 0.00000 0.00000 1.43492 A25 2.14115 0.00001 0.00000 -0.00055 -0.00055 2.14060 A26 0.85212 0.00000 0.00000 -0.00040 -0.00040 0.85172 A27 0.85999 -0.00001 0.00000 -0.00055 -0.00055 0.85945 A28 0.76137 0.00000 0.00000 -0.00041 -0.00041 0.76096 A29 2.07653 0.00000 0.00000 0.00046 0.00046 2.07699 A30 2.07453 0.00000 0.00000 0.00018 0.00018 2.07472 A31 1.46250 0.00000 0.00000 -0.00006 -0.00006 1.46244 A32 2.22317 0.00000 0.00000 -0.00053 -0.00053 2.22264 A33 1.98619 0.00000 0.00000 0.00022 0.00022 1.98641 A34 2.28924 -0.00002 0.00000 -0.00122 -0.00122 2.28801 A35 1.52079 -0.00002 0.00000 -0.00083 -0.00083 1.51996 A36 1.49382 -0.00001 0.00000 -0.00056 -0.00056 1.49327 A37 1.43559 0.00001 0.00000 -0.00011 -0.00011 1.43549 A38 2.14144 0.00000 0.00000 -0.00061 -0.00061 2.14083 A39 0.85222 0.00000 0.00000 -0.00043 -0.00043 0.85180 A40 0.86005 -0.00001 0.00000 -0.00056 -0.00056 0.85949 A41 0.76136 0.00000 0.00000 -0.00042 -0.00042 0.76094 A42 0.93567 -0.00001 0.00000 -0.00065 -0.00065 0.93502 A43 1.03854 -0.00002 0.00000 -0.00069 -0.00069 1.03784 A44 1.90812 0.00002 0.00000 0.00039 0.00039 1.90851 A45 1.67919 -0.00001 0.00000 0.00003 0.00003 1.67922 A46 1.03850 -0.00002 0.00000 -0.00068 -0.00068 1.03782 A47 0.95747 -0.00002 0.00000 -0.00064 -0.00064 0.95683 A48 1.51350 0.00002 0.00000 0.00056 0.00056 1.51407 A49 1.86634 -0.00001 0.00000 -0.00001 -0.00001 1.86633 A50 1.90764 0.00002 0.00000 0.00047 0.00047 1.90811 A51 1.67942 -0.00001 0.00000 -0.00002 -0.00002 1.67940 A52 1.51294 0.00002 0.00000 0.00065 0.00065 1.51360 A53 1.86628 -0.00001 0.00000 -0.00001 -0.00001 1.86627 A54 2.06213 0.00001 0.00000 0.00022 0.00022 2.06235 A55 2.06222 0.00001 0.00000 0.00021 0.00021 2.06243 A56 2.10326 -0.00001 0.00000 0.00002 0.00002 2.10328 A57 0.85219 0.00000 0.00000 -0.00041 -0.00041 0.85177 A58 0.86003 -0.00001 0.00000 -0.00056 -0.00056 0.85947 A59 1.46240 0.00001 0.00000 -0.00003 -0.00003 1.46237 A60 2.28905 -0.00002 0.00000 -0.00120 -0.00120 2.28785 A61 0.76134 0.00000 0.00000 -0.00042 -0.00042 0.76092 A62 2.22300 0.00000 0.00000 -0.00049 -0.00049 2.22251 A63 1.52068 -0.00002 0.00000 -0.00082 -0.00082 1.51986 A64 1.43578 0.00001 0.00000 -0.00015 -0.00015 1.43563 A65 1.49364 -0.00001 0.00000 -0.00054 -0.00054 1.49310 A66 2.14164 0.00000 0.00000 -0.00067 -0.00067 2.14097 A67 2.07651 0.00000 0.00000 0.00044 0.00043 2.07695 A68 2.07457 0.00000 0.00000 0.00019 0.00019 2.07476 A69 1.98625 0.00000 0.00000 0.00024 0.00024 1.98649 A70 0.85207 0.00000 0.00000 -0.00038 -0.00038 0.85168 A71 0.86000 -0.00001 0.00000 -0.00055 -0.00055 0.85945 A72 1.46219 0.00001 0.00000 0.00001 0.00001 1.46220 A73 2.28896 -0.00003 0.00000 -0.00119 -0.00119 2.28777 A74 0.76134 0.00000 0.00000 -0.00041 -0.00041 0.76093 A75 2.22320 0.00000 0.00000 -0.00050 -0.00050 2.22270 A76 1.52120 -0.00002 0.00000 -0.00092 -0.00092 1.52028 A77 1.43520 0.00001 0.00000 -0.00009 -0.00009 1.43510 A78 1.49317 -0.00001 0.00000 -0.00047 -0.00047 1.49269 A79 2.14143 0.00000 0.00000 -0.00066 -0.00066 2.14077 A80 2.07640 0.00000 0.00000 0.00046 0.00046 2.07686 A81 2.07456 0.00001 0.00000 0.00020 0.00020 2.07475 A82 1.98629 0.00000 0.00000 0.00024 0.00024 1.98652 D1 -0.31946 0.00005 0.00000 0.00194 0.00194 -0.31752 D2 -2.87270 0.00003 0.00000 0.00023 0.00023 -2.87247 D3 2.02180 0.00002 0.00000 0.00060 0.00060 2.02240 D4 1.61108 0.00001 0.00000 0.00047 0.00047 1.61155 D5 -3.10277 0.00001 0.00000 0.00038 0.00038 -3.10239 D6 0.62717 -0.00001 0.00000 -0.00133 -0.00133 0.62584 D7 -0.76151 -0.00002 0.00000 -0.00096 -0.00096 -0.76247 D8 -1.17223 -0.00002 0.00000 -0.00109 -0.00109 -1.17332 D9 -2.34101 0.00003 0.00000 0.00127 0.00127 -2.33973 D10 1.38894 0.00001 0.00000 -0.00043 -0.00043 1.38850 D11 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00019 D12 -0.41046 -0.00001 0.00000 -0.00020 -0.00020 -0.41066 D13 -1.98500 0.00002 0.00000 0.00104 0.00104 -1.98396 D14 1.74494 0.00001 0.00000 -0.00066 -0.00066 1.74428 D15 0.35627 0.00000 0.00000 -0.00030 -0.00030 0.35597 D16 -0.05446 -0.00001 0.00000 -0.00042 -0.00042 -0.05488 D17 0.31975 -0.00004 0.00000 -0.00195 -0.00195 0.31780 D18 2.87314 -0.00003 0.00000 -0.00029 -0.00029 2.87285 D19 -2.02173 -0.00002 0.00000 -0.00061 -0.00061 -2.02234 D20 -1.60986 -0.00001 0.00000 -0.00068 -0.00068 -1.61053 D21 3.10308 -0.00001 0.00000 -0.00039 -0.00039 3.10268 D22 -0.62672 0.00001 0.00000 0.00126 0.00126 -0.62545 D23 0.76160 0.00002 0.00000 0.00094 0.00094 0.76254 D24 1.17347 0.00002 0.00000 0.00088 0.00088 1.17435 D25 2.34168 -0.00003 0.00000 -0.00134 -0.00134 2.34034 D26 -1.38811 -0.00001 0.00000 0.00031 0.00031 -1.38780 D27 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D28 0.41208 0.00001 0.00000 -0.00007 -0.00007 0.41201 D29 1.98594 -0.00002 0.00000 -0.00116 -0.00116 1.98478 D30 -1.74385 -0.00001 0.00000 0.00050 0.00050 -1.74336 D31 -0.35554 0.00000 0.00000 0.00018 0.00018 -0.35536 D32 0.05633 0.00001 0.00000 0.00011 0.00011 0.05644 D33 1.43490 -0.00001 0.00000 -0.00003 -0.00003 1.43486 D34 2.46343 0.00000 0.00000 -0.00015 -0.00015 2.46327 D35 -2.14314 -0.00001 0.00000 -0.00032 -0.00032 -2.14345 D36 1.98441 -0.00001 0.00000 -0.00036 -0.00036 1.98405 D37 -2.70565 0.00001 0.00000 0.00042 0.00042 -2.70524 D38 -1.67712 0.00001 0.00000 0.00030 0.00030 -1.67683 D39 -0.00050 0.00000 0.00000 0.00013 0.00013 -0.00037 D40 -2.15614 0.00000 0.00000 0.00009 0.00009 -2.15605 D41 -3.09892 0.00000 0.00000 0.00000 0.00000 -3.09891 D42 -2.07039 0.00000 0.00000 -0.00012 -0.00012 -2.07050 D43 -0.39376 -0.00001 0.00000 -0.00028 -0.00028 -0.39405 D44 -2.54940 -0.00001 0.00000 -0.00032 -0.00032 -2.54973 D45 2.72548 0.00000 0.00000 0.00000 0.00000 2.72549 D46 -2.52917 0.00000 0.00000 -0.00011 -0.00011 -2.52929 D47 -0.85255 -0.00001 0.00000 -0.00028 -0.00028 -0.85283 D48 -3.00819 -0.00001 0.00000 -0.00032 -0.00032 -3.00851 D49 -1.43456 0.00001 0.00000 -0.00001 -0.00001 -1.43456 D50 -2.46316 0.00000 0.00000 0.00012 0.00012 -2.46305 D51 2.14222 0.00002 0.00000 0.00047 0.00047 2.14269 D52 -1.98573 0.00001 0.00000 0.00059 0.00059 -1.98514 D53 2.70601 -0.00001 0.00000 -0.00046 -0.00046 2.70555 D54 1.67740 -0.00001 0.00000 -0.00034 -0.00034 1.67706 D55 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D56 2.15484 0.00000 0.00000 0.00013 0.00013 2.15497 D57 3.10017 0.00000 0.00000 -0.00019 -0.00019 3.09998 D58 2.07157 0.00000 0.00000 -0.00007 -0.00007 2.07150 D59 0.39377 0.00001 0.00000 0.00028 0.00028 0.39405 D60 2.54900 0.00001 0.00000 0.00041 0.00040 2.54941 D61 -2.72413 0.00000 0.00000 -0.00021 -0.00021 -2.72434 D62 2.53045 0.00000 0.00000 -0.00009 -0.00009 2.53036 D63 0.85265 0.00001 0.00000 0.00026 0.00026 0.85291 D64 3.00788 0.00001 0.00000 0.00038 0.00038 3.00827 D65 0.39371 0.00001 0.00000 0.00035 0.00035 0.39406 D66 0.85262 0.00001 0.00000 0.00034 0.00034 0.85296 D67 2.14204 0.00002 0.00000 0.00053 0.00053 2.14257 D68 -0.00050 0.00000 0.00000 0.00013 0.00013 -0.00037 D69 2.54913 0.00001 0.00000 0.00045 0.00045 2.54958 D70 3.00804 0.00001 0.00000 0.00044 0.00044 3.00847 D71 -1.98572 0.00002 0.00000 0.00062 0.00062 -1.98510 D72 2.15492 0.00000 0.00000 0.00023 0.00023 2.15515 D73 3.10024 0.00000 0.00000 -0.00015 -0.00015 3.10010 D74 -2.72403 0.00000 0.00000 -0.00016 -0.00016 -2.72419 D75 -1.43461 0.00001 0.00000 0.00003 0.00003 -1.43458 D76 2.70603 -0.00001 0.00000 -0.00037 -0.00037 2.70567 D77 2.07162 0.00000 0.00000 -0.00004 -0.00004 2.07158 D78 2.53053 0.00000 0.00000 -0.00005 -0.00005 2.53048 D79 -2.46323 0.00000 0.00000 0.00014 0.00014 -2.46309 D80 1.67742 -0.00001 0.00000 -0.00026 -0.00026 1.67715 D81 -2.02860 -0.00001 0.00000 -0.00018 -0.00018 -2.02879 D82 -0.90321 0.00001 0.00000 -0.00021 -0.00021 -0.90341 D83 -0.39370 -0.00001 0.00000 -0.00035 -0.00035 -0.39406 D84 -0.85251 -0.00001 0.00000 -0.00036 -0.00036 -0.85287 D85 -2.14297 -0.00001 0.00000 -0.00038 -0.00038 -2.14335 D86 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D87 -2.54955 -0.00001 0.00000 -0.00039 -0.00039 -2.54994 D88 -3.00836 -0.00001 0.00000 -0.00040 -0.00040 -3.00875 D89 1.98437 -0.00001 0.00000 -0.00042 -0.00042 1.98395 D90 -2.15624 0.00000 0.00000 -0.00003 -0.00003 -2.15627 D91 -3.09898 0.00000 0.00000 -0.00006 -0.00006 -3.09904 D92 2.72540 0.00000 0.00000 -0.00006 -0.00006 2.72534 D93 1.43494 0.00000 0.00000 -0.00009 -0.00009 1.43485 D94 -2.70567 0.00001 0.00000 0.00030 0.00030 -2.70537 D95 -2.07045 0.00000 0.00000 -0.00016 -0.00016 -2.07061 D96 -2.52926 0.00000 0.00000 -0.00016 -0.00016 -2.52942 D97 2.46346 0.00000 0.00000 -0.00019 -0.00019 2.46328 D98 -1.67714 0.00001 0.00000 0.00020 0.00020 -1.67694 D99 2.02962 0.00001 0.00000 0.00002 0.00002 2.02963 D100 0.90227 -0.00001 0.00000 0.00036 0.00036 0.90263 D101 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00019 D102 0.41217 0.00001 0.00000 -0.00012 -0.00012 0.41205 D103 2.34144 -0.00002 0.00000 -0.00137 -0.00137 2.34007 D104 -1.38820 -0.00001 0.00000 0.00029 0.00029 -1.38790 D105 -0.35551 0.00000 0.00000 0.00011 0.00011 -0.35540 D106 0.05640 0.00001 0.00000 0.00006 0.00006 0.05645 D107 1.98567 -0.00002 0.00000 -0.00119 -0.00119 1.98448 D108 -1.74397 -0.00001 0.00000 0.00047 0.00047 -1.74350 D109 -2.02148 -0.00002 0.00000 -0.00064 -0.00064 -2.02212 D110 -1.60957 -0.00001 0.00000 -0.00069 -0.00069 -1.61026 D111 0.31970 -0.00004 0.00000 -0.00194 -0.00194 0.31776 D112 2.87325 -0.00003 0.00000 -0.00028 -0.00028 2.87297 D113 0.76181 0.00001 0.00000 0.00080 0.00080 0.76261 D114 1.17372 0.00002 0.00000 0.00075 0.00075 1.17447 D115 3.10299 -0.00001 0.00000 -0.00050 -0.00050 3.10249 D116 -0.62665 0.00001 0.00000 0.00116 0.00116 -0.62548 D117 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D118 -0.41056 -0.00001 0.00000 -0.00014 -0.00014 -0.41069 D119 -2.34068 0.00002 0.00000 0.00124 0.00124 -2.33943 D120 1.38909 0.00001 0.00000 -0.00046 -0.00046 1.38863 D121 0.35625 0.00000 0.00000 -0.00022 -0.00022 0.35602 D122 -0.05451 -0.00001 0.00000 -0.00035 -0.00035 -0.05487 D123 -1.98464 0.00002 0.00000 0.00103 0.00103 -1.98361 D124 1.74514 0.00000 0.00000 -0.00068 -0.00068 1.74445 D125 2.02155 0.00002 0.00000 0.00062 0.00062 2.02217 D126 1.61079 0.00001 0.00000 0.00049 0.00049 1.61128 D127 -0.31933 0.00004 0.00000 0.00187 0.00187 -0.31746 D128 -2.87275 0.00003 0.00000 0.00016 0.00016 -2.87258 D129 -0.76172 -0.00001 0.00000 -0.00082 -0.00082 -0.76254 D130 -1.17248 -0.00002 0.00000 -0.00095 -0.00095 -1.17343 D131 -3.10261 0.00001 0.00000 0.00043 0.00043 -3.10218 D132 0.62717 -0.00001 0.00000 -0.00128 -0.00128 0.62589 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002156 0.001800 NO RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.473741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406284 -0.001230 -0.308218 2 1 0 -1.775007 -0.001352 -1.318939 3 6 0 -0.981044 -1.207187 0.235021 4 1 0 -1.294252 -2.126844 -0.227447 5 1 0 -0.849739 -1.279355 1.298750 6 6 0 -0.983214 1.205281 0.235447 7 1 0 -1.298225 2.124616 -0.226437 8 1 0 -0.851706 1.277143 1.299174 9 6 0 1.406120 0.001471 0.307986 10 1 0 1.774607 0.002117 1.318797 11 6 0 0.980848 1.207178 -0.235722 12 1 0 1.293979 2.127074 0.226321 13 1 0 0.849314 1.278835 -1.299453 14 6 0 0.983270 -1.205353 -0.235168 15 1 0 1.298057 -2.124348 0.227540 16 1 0 0.852244 -1.277876 -1.298897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389341 2.121132 0.000000 4 H 2.130096 2.437252 1.075985 0.000000 5 H 2.127367 3.056420 1.074230 1.801417 0.000000 6 C 1.389327 2.121088 2.412469 3.378472 2.705891 7 H 2.130162 2.437340 3.378529 4.251462 3.756908 8 H 2.127324 3.056395 2.705743 3.756800 2.556499 9 C 2.879120 3.573018 2.676702 3.479716 2.776874 10 H 3.572850 4.422377 3.198531 4.042430 2.920576 11 C 2.676547 3.198224 3.146391 4.036316 3.447971 12 H 3.479487 4.041868 4.036471 5.000066 4.165260 13 H 2.776479 2.919986 3.447481 4.164459 4.022658 14 C 2.676792 3.198791 2.019805 2.456890 2.391297 15 H 3.479673 4.042577 2.456734 2.631935 2.544510 16 H 2.777088 2.921020 2.391411 2.544837 3.105562 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074231 1.801410 0.000000 9 C 2.676441 3.479488 2.776251 0.000000 10 H 3.197940 4.041664 2.919519 1.075882 0.000000 11 C 2.019788 2.456818 2.391455 1.389317 2.121027 12 H 2.456704 2.631447 2.545065 2.130125 2.437201 13 H 2.391545 2.545316 3.105854 2.127334 3.056371 14 C 3.146378 4.036582 3.447337 1.389332 2.121087 15 H 4.036172 5.000047 4.164135 2.130084 2.437170 16 H 3.448070 4.165530 4.022628 2.127341 3.056380 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074224 1.801450 0.000000 14 C 2.412532 3.378548 2.705889 0.000000 15 H 3.378505 4.251424 3.756958 1.075984 0.000000 16 H 2.705988 3.757007 2.556713 1.074219 1.801464 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 1.412617 -0.000233 -0.277363 2 1 0 1.803306 -0.000527 -1.279798 3 6 0 0.976891 1.206185 0.256460 4 1 0 1.301080 2.125500 -0.199069 5 1 0 0.822483 1.278522 1.317070 6 6 0 0.976519 -1.206284 0.256949 7 1 0 1.300569 -2.125963 -0.197946 8 1 0 0.821757 -1.277977 1.317554 9 6 0 -1.412564 0.000034 0.277329 10 1 0 -1.803018 -0.000196 1.279859 11 6 0 -0.976795 -1.206134 -0.256963 12 1 0 -1.300898 -2.125688 0.198144 13 1 0 -0.822158 -1.277960 -1.317570 14 6 0 -0.976696 1.206398 -0.256478 15 1 0 -1.300540 2.125736 0.199246 16 1 0 -0.822416 1.278752 -1.317094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904738 4.0350577 2.4719557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7712324073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321910 A.U. after 8 cycles Convg = 0.2802D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191474 -0.000004004 -0.000095615 2 1 -0.000095621 -0.000003301 0.000041051 3 6 -0.000053262 0.000038430 0.000079846 4 1 0.000027297 -0.000015681 -0.000009177 5 1 -0.000055224 0.000008164 0.000022209 6 6 -0.000050800 -0.000027810 0.000075177 7 1 0.000023425 0.000008549 -0.000016474 8 1 -0.000051223 -0.000002311 0.000020228 9 6 -0.000177787 -0.000006616 0.000118776 10 1 0.000100461 -0.000004177 -0.000042187 11 6 0.000036930 -0.000034213 -0.000070746 12 1 -0.000016755 0.000010607 0.000006813 13 1 0.000048756 0.000000639 -0.000024354 14 6 0.000039178 0.000047189 -0.000075331 15 1 -0.000016575 -0.000015633 -0.000001017 16 1 0.000049725 0.000000168 -0.000029199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191474 RMS 0.000058958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027758 RMS 0.000008210 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02283 0.00793 0.01638 0.01761 0.01997 Eigenvalues --- 0.02078 0.02401 0.03247 0.03708 0.03873 Eigenvalues --- 0.04007 0.04159 0.04190 0.04465 0.04952 Eigenvalues --- 0.04954 0.05173 0.05344 0.05787 0.05981 Eigenvalues --- 0.06114 0.06820 0.06846 0.09642 0.10039 Eigenvalues --- 0.10341 0.10549 0.11422 0.24772 0.24947 Eigenvalues --- 0.25008 0.25912 0.26977 0.27555 0.27756 Eigenvalues --- 0.28230 0.31679 0.32333 0.32438 0.33070 Eigenvalues --- 0.36480 0.36484 Eigenvectors required to have negative eigenvalues: R11 R20 R23 R14 R21 1 -0.31424 0.31390 0.23654 -0.23580 0.23566 R12 R25 R16 R22 R13 1 -0.23486 0.16403 -0.16298 0.16114 -0.15995 RFO step: Lambda0=1.037666619D-10 Lambda=-6.71734584D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019744 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R2 2.62547 -0.00001 0.00000 -0.00014 -0.00014 2.62533 R3 2.62545 -0.00001 0.00000 -0.00014 -0.00014 2.62531 R4 5.05794 -0.00001 0.00000 0.00077 0.00077 5.05871 R5 5.24679 0.00000 0.00000 0.00084 0.00084 5.24763 R6 5.05840 -0.00001 0.00000 0.00067 0.00067 5.05907 R7 5.24794 0.00000 0.00000 0.00063 0.00063 5.24857 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R10 5.05823 -0.00001 0.00000 0.00074 0.00074 5.05897 R11 3.81688 0.00001 0.00000 0.00167 0.00167 3.81855 R12 4.64255 0.00000 0.00000 0.00087 0.00087 4.64343 R13 4.51911 0.00003 0.00000 0.00173 0.00173 4.52085 R14 4.64285 0.00000 0.00000 0.00080 0.00080 4.64364 R15 5.24753 0.00000 0.00000 0.00074 0.00074 5.24827 R16 4.51890 0.00003 0.00000 0.00180 0.00180 4.52069 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R19 5.05774 -0.00001 0.00000 0.00084 0.00084 5.05858 R20 3.81685 0.00001 0.00000 0.00172 0.00172 3.81857 R21 4.64250 0.00000 0.00000 0.00092 0.00092 4.64342 R22 4.51937 0.00003 0.00000 0.00173 0.00173 4.52110 R23 4.64271 0.00000 0.00000 0.00089 0.00089 4.64360 R24 5.24635 0.00000 0.00000 0.00093 0.00093 5.24729 R25 4.51919 0.00002 0.00000 0.00176 0.00176 4.52095 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62530 R28 2.62546 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R29 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R30 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R31 2.03331 0.00001 0.00000 0.00002 0.00002 2.03334 R32 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 A1 2.06249 0.00000 0.00000 0.00018 0.00018 2.06268 A2 2.06244 0.00000 0.00000 0.00020 0.00020 2.06264 A3 1.90833 0.00001 0.00000 0.00038 0.00038 1.90870 A4 1.51385 0.00001 0.00000 0.00044 0.00044 1.51429 A5 1.90872 0.00001 0.00000 0.00031 0.00031 1.90903 A6 1.51431 0.00001 0.00000 0.00036 0.00036 1.51467 A7 2.10317 0.00000 0.00000 -0.00001 -0.00001 2.10316 A8 1.67933 0.00000 0.00000 0.00012 0.00012 1.67945 A9 1.86620 0.00000 0.00000 0.00014 0.00014 1.86634 A10 1.67914 0.00000 0.00000 0.00016 0.00016 1.67929 A11 1.86623 0.00000 0.00000 0.00015 0.00015 1.86639 A12 0.93501 0.00000 0.00000 -0.00021 -0.00021 0.93480 A13 1.03779 0.00000 0.00000 -0.00025 -0.00025 1.03755 A14 1.03784 0.00000 0.00000 -0.00026 -0.00026 1.03758 A15 0.95683 -0.00001 0.00000 -0.00028 -0.00028 0.95655 A16 2.07687 0.00000 0.00000 0.00015 0.00015 2.07701 A17 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A18 1.46226 0.00000 0.00000 -0.00012 -0.00012 1.46215 A19 2.22283 0.00000 0.00000 -0.00039 -0.00039 2.22243 A20 1.98643 0.00000 0.00000 0.00013 0.00013 1.98655 A21 2.28798 -0.00001 0.00000 -0.00051 -0.00051 2.28746 A22 1.52042 -0.00001 0.00000 -0.00043 -0.00043 1.51999 A23 1.49291 0.00000 0.00000 -0.00024 -0.00024 1.49268 A24 1.43492 0.00001 0.00000 0.00027 0.00027 1.43519 A25 2.14060 0.00001 0.00000 0.00000 0.00000 2.14060 A26 0.85172 0.00000 0.00000 -0.00014 -0.00014 0.85158 A27 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85924 A28 0.76096 0.00000 0.00000 -0.00019 -0.00019 0.76077 A29 2.07699 0.00000 0.00000 0.00012 0.00012 2.07711 A30 2.07472 0.00000 0.00000 0.00009 0.00009 2.07481 A31 1.46244 0.00000 0.00000 -0.00015 -0.00015 1.46229 A32 2.22264 0.00000 0.00000 -0.00037 -0.00037 2.22227 A33 1.98641 0.00000 0.00000 0.00013 0.00013 1.98654 A34 2.28801 -0.00001 0.00000 -0.00050 -0.00050 2.28752 A35 1.51996 -0.00001 0.00000 -0.00034 -0.00034 1.51963 A36 1.49327 0.00000 0.00000 -0.00027 -0.00027 1.49300 A37 1.43549 0.00001 0.00000 0.00016 0.00016 1.43565 A38 2.14083 0.00001 0.00000 -0.00006 -0.00006 2.14078 A39 0.85180 0.00000 0.00000 -0.00015 -0.00015 0.85165 A40 0.85949 0.00000 0.00000 -0.00022 -0.00022 0.85927 A41 0.76094 0.00000 0.00000 -0.00019 -0.00019 0.76075 A42 0.93502 0.00000 0.00000 -0.00021 -0.00021 0.93480 A43 1.03784 -0.00001 0.00000 -0.00027 -0.00027 1.03758 A44 1.90851 0.00001 0.00000 0.00033 0.00033 1.90884 A45 1.67922 0.00000 0.00000 0.00013 0.00013 1.67935 A46 1.03782 -0.00001 0.00000 -0.00027 -0.00027 1.03755 A47 0.95683 -0.00001 0.00000 -0.00030 -0.00030 0.95653 A48 1.51407 0.00001 0.00000 0.00039 0.00039 1.51446 A49 1.86633 0.00000 0.00000 0.00011 0.00011 1.86644 A50 1.90811 0.00001 0.00000 0.00040 0.00040 1.90851 A51 1.67940 0.00000 0.00000 0.00009 0.00009 1.67949 A52 1.51360 0.00001 0.00000 0.00047 0.00047 1.51407 A53 1.86627 0.00000 0.00000 0.00011 0.00011 1.86638 A54 2.06235 0.00001 0.00000 0.00021 0.00021 2.06257 A55 2.06243 0.00001 0.00000 0.00019 0.00019 2.06262 A56 2.10328 0.00000 0.00000 -0.00005 -0.00005 2.10324 A57 0.85177 0.00000 0.00000 -0.00015 -0.00015 0.85163 A58 0.85947 0.00000 0.00000 -0.00022 -0.00022 0.85925 A59 1.46237 0.00000 0.00000 -0.00013 -0.00013 1.46224 A60 2.28785 0.00000 0.00000 -0.00047 -0.00047 2.28738 A61 0.76092 0.00000 0.00000 -0.00018 -0.00018 0.76073 A62 2.22251 0.00000 0.00000 -0.00034 -0.00034 2.22217 A63 1.51986 -0.00001 0.00000 -0.00032 -0.00032 1.51954 A64 1.43563 0.00001 0.00000 0.00013 0.00013 1.43576 A65 1.49310 0.00000 0.00000 -0.00024 -0.00024 1.49287 A66 2.14097 0.00001 0.00000 -0.00008 -0.00008 2.14088 A67 2.07695 0.00000 0.00000 0.00013 0.00013 2.07708 A68 2.07476 0.00000 0.00000 0.00010 0.00010 2.07485 A69 1.98649 0.00000 0.00000 0.00010 0.00010 1.98659 A70 0.85168 0.00000 0.00000 -0.00012 -0.00012 0.85156 A71 0.85945 0.00000 0.00000 -0.00021 -0.00021 0.85924 A72 1.46220 0.00000 0.00000 -0.00009 -0.00009 1.46211 A73 2.28777 -0.00001 0.00000 -0.00046 -0.00045 2.28731 A74 0.76093 0.00000 0.00000 -0.00018 -0.00018 0.76075 A75 2.22270 0.00000 0.00000 -0.00035 -0.00035 2.22235 A76 1.52028 -0.00001 0.00000 -0.00040 -0.00040 1.51988 A77 1.43510 0.00001 0.00000 0.00021 0.00021 1.43531 A78 1.49269 0.00000 0.00000 -0.00017 -0.00017 1.49252 A79 2.14077 0.00001 0.00000 -0.00005 -0.00005 2.14072 A80 2.07686 0.00000 0.00000 0.00014 0.00014 2.07700 A81 2.07475 0.00000 0.00000 0.00011 0.00011 2.07486 A82 1.98652 0.00000 0.00000 0.00009 0.00009 1.98661 D1 -0.31752 0.00002 0.00000 0.00120 0.00120 -0.31632 D2 -2.87247 0.00002 0.00000 0.00052 0.00052 -2.87196 D3 2.02240 0.00001 0.00000 0.00057 0.00057 2.02297 D4 1.61155 0.00001 0.00000 0.00035 0.00035 1.61190 D5 -3.10239 0.00000 0.00000 0.00001 0.00001 -3.10238 D6 0.62584 0.00000 0.00000 -0.00067 -0.00067 0.62517 D7 -0.76247 -0.00001 0.00000 -0.00062 -0.00062 -0.76309 D8 -1.17332 -0.00002 0.00000 -0.00084 -0.00084 -1.17416 D9 -2.33973 0.00001 0.00000 0.00060 0.00060 -2.33913 D10 1.38850 0.00001 0.00000 -0.00008 -0.00008 1.38842 D11 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D12 -0.41066 -0.00001 0.00000 -0.00025 -0.00025 -0.41091 D13 -1.98396 0.00001 0.00000 0.00053 0.00053 -1.98342 D14 1.74428 0.00001 0.00000 -0.00016 -0.00016 1.74413 D15 0.35597 0.00000 0.00000 -0.00011 -0.00011 0.35587 D16 -0.05488 0.00000 0.00000 -0.00033 -0.00033 -0.05520 D17 0.31780 -0.00002 0.00000 -0.00124 -0.00124 0.31657 D18 2.87285 -0.00002 0.00000 -0.00056 -0.00056 2.87229 D19 -2.02234 -0.00001 0.00000 -0.00058 -0.00058 -2.02292 D20 -1.61053 -0.00001 0.00000 -0.00052 -0.00052 -1.61105 D21 3.10268 0.00000 0.00000 -0.00005 -0.00005 3.10263 D22 -0.62545 0.00000 0.00000 0.00062 0.00062 -0.62483 D23 0.76254 0.00001 0.00000 0.00061 0.00061 0.76315 D24 1.17435 0.00001 0.00000 0.00067 0.00067 1.17501 D25 2.34034 -0.00001 0.00000 -0.00069 -0.00069 2.33965 D26 -1.38780 -0.00001 0.00000 -0.00001 -0.00001 -1.38781 D27 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D28 0.41201 0.00000 0.00000 0.00003 0.00003 0.41203 D29 1.98478 -0.00001 0.00000 -0.00065 -0.00065 1.98413 D30 -1.74336 -0.00001 0.00000 0.00002 0.00002 -1.74333 D31 -0.35536 0.00000 0.00000 0.00001 0.00001 -0.35535 D32 0.05644 0.00000 0.00000 0.00007 0.00007 0.05651 D33 1.43486 0.00000 0.00000 -0.00010 -0.00010 1.43476 D34 2.46327 0.00000 0.00000 -0.00018 -0.00018 2.46309 D35 -2.14345 -0.00001 0.00000 -0.00033 -0.00033 -2.14379 D36 1.98405 0.00000 0.00000 -0.00018 -0.00018 1.98387 D37 -2.70524 0.00000 0.00000 0.00029 0.00029 -2.70494 D38 -1.67683 0.00001 0.00000 0.00021 0.00022 -1.67661 D39 -0.00037 0.00000 0.00000 0.00006 0.00006 -0.00031 D40 -2.15605 0.00000 0.00000 0.00022 0.00022 -2.15583 D41 -3.09891 0.00000 0.00000 -0.00002 -0.00002 -3.09893 D42 -2.07050 0.00000 0.00000 -0.00010 -0.00010 -2.07060 D43 -0.39405 -0.00001 0.00000 -0.00025 -0.00025 -0.39429 D44 -2.54973 0.00000 0.00000 -0.00009 -0.00009 -2.54982 D45 2.72549 0.00000 0.00000 -0.00004 -0.00004 2.72544 D46 -2.52929 0.00000 0.00000 -0.00012 -0.00012 -2.52941 D47 -0.85283 -0.00001 0.00000 -0.00028 -0.00028 -0.85311 D48 -3.00851 0.00000 0.00000 -0.00012 -0.00012 -3.00863 D49 -1.43456 0.00000 0.00000 0.00006 0.00006 -1.43450 D50 -2.46305 0.00000 0.00000 0.00015 0.00015 -2.46290 D51 2.14269 0.00001 0.00000 0.00047 0.00047 2.14316 D52 -1.98514 0.00001 0.00000 0.00036 0.00036 -1.98478 D53 2.70555 0.00000 0.00000 -0.00035 -0.00035 2.70520 D54 1.67706 -0.00001 0.00000 -0.00026 -0.00026 1.67681 D55 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00033 D56 2.15497 0.00000 0.00000 -0.00004 -0.00004 2.15493 D57 3.09998 0.00000 0.00000 -0.00016 -0.00016 3.09983 D58 2.07150 0.00000 0.00000 -0.00007 -0.00007 2.07143 D59 0.39405 0.00001 0.00000 0.00025 0.00025 0.39430 D60 2.54941 0.00000 0.00000 0.00014 0.00014 2.54955 D61 -2.72434 0.00000 0.00000 -0.00014 -0.00014 -2.72449 D62 2.53036 0.00000 0.00000 -0.00005 -0.00005 2.53030 D63 0.85291 0.00001 0.00000 0.00026 0.00026 0.85317 D64 3.00827 0.00000 0.00000 0.00016 0.00016 3.00843 D65 0.39406 0.00001 0.00000 0.00025 0.00025 0.39431 D66 0.85296 0.00001 0.00000 0.00026 0.00026 0.85322 D67 2.14257 0.00001 0.00000 0.00048 0.00048 2.14305 D68 -0.00037 0.00000 0.00000 0.00006 0.00006 -0.00031 D69 2.54958 0.00000 0.00000 0.00012 0.00012 2.54969 D70 3.00847 0.00000 0.00000 0.00012 0.00012 3.00860 D71 -1.98510 0.00001 0.00000 0.00035 0.00035 -1.98475 D72 2.15515 0.00000 0.00000 -0.00007 -0.00007 2.15507 D73 3.10010 0.00000 0.00000 -0.00018 -0.00018 3.09992 D74 -2.72419 0.00000 0.00000 -0.00017 -0.00017 -2.72436 D75 -1.43458 0.00000 0.00000 0.00005 0.00005 -1.43453 D76 2.70567 -0.00001 0.00000 -0.00037 -0.00037 2.70530 D77 2.07158 0.00000 0.00000 -0.00008 -0.00008 2.07150 D78 2.53048 0.00000 0.00000 -0.00007 -0.00007 2.53041 D79 -2.46309 0.00000 0.00000 0.00015 0.00015 -2.46294 D80 1.67715 -0.00001 0.00000 -0.00027 -0.00027 1.67689 D81 -2.02879 0.00000 0.00000 -0.00013 -0.00013 -2.02891 D82 -0.90341 0.00001 0.00000 0.00009 0.00009 -0.90333 D83 -0.39406 0.00000 0.00000 -0.00025 -0.00025 -0.39431 D84 -0.85287 -0.00001 0.00000 -0.00027 -0.00027 -0.85314 D85 -2.14335 -0.00001 0.00000 -0.00034 -0.00034 -2.14370 D86 -0.00039 0.00000 0.00000 0.00006 0.00006 -0.00033 D87 -2.54994 0.00000 0.00000 -0.00004 -0.00004 -2.54999 D88 -3.00875 0.00000 0.00000 -0.00007 -0.00007 -3.00882 D89 1.98395 0.00000 0.00000 -0.00014 -0.00014 1.98381 D90 -2.15627 0.00001 0.00000 0.00027 0.00027 -2.15601 D91 -3.09904 0.00000 0.00000 0.00001 0.00001 -3.09903 D92 2.72534 0.00000 0.00000 -0.00002 -0.00002 2.72532 D93 1.43485 0.00000 0.00000 -0.00008 -0.00008 1.43477 D94 -2.70537 0.00001 0.00000 0.00032 0.00032 -2.70505 D95 -2.07061 0.00000 0.00000 -0.00008 -0.00008 -2.07069 D96 -2.52942 0.00000 0.00000 -0.00010 -0.00010 -2.52953 D97 2.46328 0.00000 0.00000 -0.00017 -0.00017 2.46311 D98 -1.67694 0.00001 0.00000 0.00023 0.00023 -1.67671 D99 2.02963 0.00000 0.00000 -0.00001 -0.00001 2.02963 D100 0.90263 -0.00001 0.00000 0.00006 0.00006 0.90269 D101 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D102 0.41205 0.00000 0.00000 0.00002 0.00002 0.41207 D103 2.34007 -0.00001 0.00000 -0.00063 -0.00063 2.33944 D104 -1.38790 -0.00001 0.00000 -0.00001 -0.00001 -1.38791 D105 -0.35540 0.00000 0.00000 0.00001 0.00001 -0.35539 D106 0.05645 0.00000 0.00000 0.00006 0.00006 0.05651 D107 1.98448 -0.00001 0.00000 -0.00059 -0.00059 1.98388 D108 -1.74350 -0.00001 0.00000 0.00003 0.00003 -1.74346 D109 -2.02212 -0.00001 0.00000 -0.00059 -0.00059 -2.02271 D110 -1.61026 -0.00001 0.00000 -0.00054 -0.00054 -1.61080 D111 0.31776 -0.00002 0.00000 -0.00119 -0.00119 0.31657 D112 2.87297 -0.00002 0.00000 -0.00057 -0.00057 2.87241 D113 0.76261 0.00001 0.00000 0.00057 0.00057 0.76319 D114 1.17447 0.00001 0.00000 0.00062 0.00062 1.17509 D115 3.10249 0.00000 0.00000 -0.00003 -0.00003 3.10246 D116 -0.62548 0.00000 0.00000 0.00060 0.00060 -0.62489 D117 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D118 -0.41069 -0.00001 0.00000 -0.00025 -0.00025 -0.41094 D119 -2.33943 0.00001 0.00000 0.00053 0.00053 -2.33891 D120 1.38863 0.00001 0.00000 -0.00011 -0.00011 1.38852 D121 0.35602 0.00000 0.00000 -0.00011 -0.00011 0.35591 D122 -0.05487 -0.00001 0.00000 -0.00033 -0.00033 -0.05520 D123 -1.98361 0.00001 0.00000 0.00044 0.00044 -1.98317 D124 1.74445 0.00001 0.00000 -0.00019 -0.00019 1.74427 D125 2.02217 0.00001 0.00000 0.00058 0.00058 2.02275 D126 1.61128 0.00001 0.00000 0.00036 0.00036 1.61164 D127 -0.31746 0.00002 0.00000 0.00114 0.00114 -0.31632 D128 -2.87258 0.00002 0.00000 0.00050 0.00050 -2.87208 D129 -0.76254 -0.00001 0.00000 -0.00059 -0.00059 -0.76313 D130 -1.17343 -0.00002 0.00000 -0.00081 -0.00081 -1.17424 D131 -3.10218 0.00000 0.00000 -0.00003 -0.00003 -3.10221 D132 0.62589 0.00000 0.00000 -0.00066 -0.00066 0.62522 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001046 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-3.358251D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6765 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7765 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7771 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(3,14) 2.0198 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4567 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3914 -DE/DX = 0.0 ! ! R14 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R16 R(5,14) 2.3913 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6764 -DE/DX = 0.0 ! ! R20 R(6,11) 2.0198 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4567 -DE/DX = 0.0 ! ! R22 R(6,13) 2.3915 -DE/DX = 0.0 ! ! R23 R(7,11) 2.4568 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7763 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3915 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1722 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1693 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.339 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.7372 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3616 -DE/DX = 0.0 ! ! A6 A(2,1,16) 86.7635 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5027 -DE/DX = 0.0 ! ! A8 A(3,1,11) 96.2185 -DE/DX = 0.0 ! ! A9 A(3,1,13) 106.9254 -DE/DX = 0.0 ! ! A10 A(6,1,14) 96.2075 -DE/DX = 0.0 ! ! A11 A(6,1,16) 106.9273 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.572 -DE/DX = 0.0 ! ! A13 A(11,1,16) 59.4612 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4637 -DE/DX = 0.0 ! ! A15 A(13,1,16) 54.8224 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.9957 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8755 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7814 -DE/DX = 0.0 ! ! A19 A(1,3,15) 127.3585 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8138 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.0913 -DE/DX = 0.0 ! ! A22 A(4,3,15) 87.1138 -DE/DX = 0.0 ! ! A23 A(4,3,16) 85.5377 -DE/DX = 0.0 ! ! A24 A(5,3,15) 82.2148 -DE/DX = 0.0 ! ! A25 A(5,3,16) 122.6474 -DE/DX = 0.0 ! ! A26 A(9,3,15) 48.8 -DE/DX = 0.0 ! ! A27 A(9,3,16) 49.2426 -DE/DX = 0.0 ! ! A28 A(15,3,16) 43.5999 -DE/DX = 0.0 ! ! A29 A(1,6,7) 119.0029 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.8725 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.7918 -DE/DX = 0.0 ! ! A32 A(1,6,12) 127.3478 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8129 -DE/DX = 0.0 ! ! A34 A(7,6,9) 131.0936 -DE/DX = 0.0 ! ! A35 A(7,6,12) 87.0875 -DE/DX = 0.0 ! ! A36 A(7,6,13) 85.558 -DE/DX = 0.0 ! ! A37 A(8,6,12) 82.2473 -DE/DX = 0.0 ! ! A38 A(8,6,13) 122.6608 -DE/DX = 0.0 ! ! A39 A(9,6,12) 48.8044 -DE/DX = 0.0 ! ! A40 A(9,6,13) 49.2449 -DE/DX = 0.0 ! ! A41 A(12,6,13) 43.5987 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5726 -DE/DX = 0.0 ! ! A43 A(3,9,8) 59.4641 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3496 -DE/DX = 0.0 ! ! A45 A(3,9,11) 96.2123 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.4627 -DE/DX = 0.0 ! ! A47 A(5,9,8) 54.8221 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.7496 -DE/DX = 0.0 ! ! A49 A(5,9,11) 106.9329 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3265 -DE/DX = 0.0 ! ! A51 A(6,9,14) 96.2227 -DE/DX = 0.0 ! ! A52 A(8,9,10) 86.7228 -DE/DX = 0.0 ! ! A53 A(8,9,14) 106.9292 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.164 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1683 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.5093 -DE/DX = 0.0 ! ! A57 A(1,11,7) 48.8031 -DE/DX = 0.0 ! ! A58 A(1,11,8) 49.2439 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7878 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.0841 -DE/DX = 0.0 ! ! A61 A(7,11,8) 43.5973 -DE/DX = 0.0 ! ! A62 A(7,11,9) 127.3405 -DE/DX = 0.0 ! ! A63 A(7,11,12) 87.0816 -DE/DX = 0.0 ! ! A64 A(7,11,13) 82.2556 -DE/DX = 0.0 ! ! A65 A(8,11,12) 85.5484 -DE/DX = 0.0 ! ! A66 A(8,11,13) 122.6683 -DE/DX = 0.0 ! ! A67 A(9,11,12) 119.0004 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8748 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8174 -DE/DX = 0.0 ! ! A70 A(1,14,4) 48.7979 -DE/DX = 0.0 ! ! A71 A(1,14,5) 49.243 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.778 -DE/DX = 0.0 ! ! A73 A(1,14,15) 131.0795 -DE/DX = 0.0 ! ! A74 A(4,14,5) 43.5981 -DE/DX = 0.0 ! ! A75 A(4,14,9) 127.3513 -DE/DX = 0.0 ! ! A76 A(4,14,15) 87.1057 -DE/DX = 0.0 ! ! A77 A(4,14,16) 82.2253 -DE/DX = 0.0 ! ! A78 A(5,14,15) 85.525 -DE/DX = 0.0 ! ! A79 A(5,14,16) 122.657 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.9954 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.8747 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1927 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5805 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 115.8752 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) 92.3352 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.754 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.8582 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) -43.6861 -DE/DX = 0.0 ! ! D8 D(6,1,3,15) -67.226 -DE/DX = 0.0 ! ! D9 D(11,1,3,4) -134.0569 -DE/DX = 0.0 ! ! D10 D(11,1,3,5) 79.5553 -DE/DX = 0.0 ! ! D11 D(11,1,3,9) 0.011 -DE/DX = 0.0 ! ! D12 D(11,1,3,15) -23.529 -DE/DX = 0.0 ! ! D13 D(13,1,3,4) -113.6723 -DE/DX = 0.0 ! ! D14 D(13,1,3,5) 99.9399 -DE/DX = 0.0 ! ! D15 D(13,1,3,9) 20.3956 -DE/DX = 0.0 ! ! D16 D(13,1,3,15) -3.1443 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 18.2088 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) 164.6022 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) -115.8715 -DE/DX = 0.0 ! ! D20 D(2,1,6,12) -92.2768 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) 177.7707 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) -35.8359 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) 43.6904 -DE/DX = 0.0 ! ! D24 D(3,1,6,12) 67.2851 -DE/DX = 0.0 ! ! D25 D(14,1,6,7) 134.0918 -DE/DX = 0.0 ! ! D26 D(14,1,6,8) -79.5148 -DE/DX = 0.0 ! ! D27 D(14,1,6,9) 0.0115 -DE/DX = 0.0 ! ! D28 D(14,1,6,12) 23.6062 -DE/DX = 0.0 ! ! D29 D(16,1,6,7) 113.7197 -DE/DX = 0.0 ! ! D30 D(16,1,6,8) -99.887 -DE/DX = 0.0 ! ! D31 D(16,1,6,9) -20.3607 -DE/DX = 0.0 ! ! D32 D(16,1,6,12) 3.234 -DE/DX = 0.0 ! ! D33 D(2,1,11,7) 82.2116 -DE/DX = 0.0 ! ! D34 D(2,1,11,8) 141.1352 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.8109 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.6776 -DE/DX = 0.0 ! ! D37 D(3,1,11,7) -154.9987 -DE/DX = 0.0 ! ! D38 D(3,1,11,8) -96.0751 -DE/DX = 0.0 ! ! D39 D(3,1,11,9) -0.0212 -DE/DX = 0.0 ! ! D40 D(3,1,11,12) -123.5327 -DE/DX = 0.0 ! ! D41 D(14,1,11,7) -177.5546 -DE/DX = 0.0 ! ! D42 D(14,1,11,8) -118.631 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) -22.5771 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) -146.0886 -DE/DX = 0.0 ! ! D45 D(16,1,11,7) 156.1589 -DE/DX = 0.0 ! ! D46 D(16,1,11,8) -144.9175 -DE/DX = 0.0 ! ! D47 D(16,1,11,9) -48.8636 -DE/DX = 0.0 ! ! D48 D(16,1,11,12) -172.3751 -DE/DX = 0.0 ! ! D49 D(2,1,14,4) -82.1945 -DE/DX = 0.0 ! ! D50 D(2,1,14,5) -141.1222 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) 122.767 -DE/DX = 0.0 ! ! D52 D(2,1,14,15) -113.7401 -DE/DX = 0.0 ! ! D53 D(6,1,14,4) 155.0164 -DE/DX = 0.0 ! ! D54 D(6,1,14,5) 96.0887 -DE/DX = 0.0 ! ! D55 D(6,1,14,9) -0.0221 -DE/DX = 0.0 ! ! D56 D(6,1,14,15) 123.4708 -DE/DX = 0.0 ! ! D57 D(11,1,14,4) 177.6158 -DE/DX = 0.0 ! ! D58 D(11,1,14,5) 118.6881 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) 22.5773 -DE/DX = 0.0 ! ! D60 D(11,1,14,15) 146.0702 -DE/DX = 0.0 ! ! D61 D(13,1,14,4) -156.0934 -DE/DX = 0.0 ! ! D62 D(13,1,14,5) 144.9789 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) 48.8681 -DE/DX = 0.0 ! ! D64 D(13,1,14,15) 172.361 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) 22.578 -DE/DX = 0.0 ! ! D66 D(1,3,9,8) 48.8709 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) 122.7602 -DE/DX = 0.0 ! ! D68 D(1,3,9,11) -0.0212 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) 146.0799 -DE/DX = 0.0 ! ! D70 D(4,3,9,8) 172.3728 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) -113.7379 -DE/DX = 0.0 ! ! D72 D(4,3,9,11) 123.4808 -DE/DX = 0.0 ! ! D73 D(15,3,9,6) 177.6224 -DE/DX = 0.0 ! ! D74 D(15,3,9,8) -156.0847 -DE/DX = 0.0 ! ! D75 D(15,3,9,10) -82.1954 -DE/DX = 0.0 ! ! D76 D(15,3,9,11) 155.0233 -DE/DX = 0.0 ! ! D77 D(16,3,9,6) 118.693 -DE/DX = 0.0 ! ! D78 D(16,3,9,8) 144.9859 -DE/DX = 0.0 ! ! D79 D(16,3,9,10) -141.1248 -DE/DX = 0.0 ! ! D80 D(16,3,9,11) 96.0938 -DE/DX = 0.0 ! ! D81 D(14,3,16,1) -116.2409 -DE/DX = 0.0 ! ! D82 D(3,5,9,14) -51.7617 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) -22.5777 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) -48.8657 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) -122.8051 -DE/DX = 0.0 ! ! D86 D(1,6,9,14) -0.0221 -DE/DX = 0.0 ! ! D87 D(7,6,9,3) -146.1009 -DE/DX = 0.0 ! ! D88 D(7,6,9,5) -172.3889 -DE/DX = 0.0 ! ! D89 D(7,6,9,10) 113.6717 -DE/DX = 0.0 ! ! D90 D(7,6,9,14) -123.5453 -DE/DX = 0.0 ! ! D91 D(12,6,9,3) -177.5617 -DE/DX = 0.0 ! ! D92 D(12,6,9,5) 156.1503 -DE/DX = 0.0 ! ! D93 D(12,6,9,10) 82.211 -DE/DX = 0.0 ! ! D94 D(12,6,9,14) -155.006 -DE/DX = 0.0 ! ! D95 D(13,6,9,3) -118.6372 -DE/DX = 0.0 ! ! D96 D(13,6,9,5) -144.9252 -DE/DX = 0.0 ! ! D97 D(13,6,9,10) 141.1354 -DE/DX = 0.0 ! ! D98 D(13,6,9,14) -96.0815 -DE/DX = 0.0 ! ! D99 D(11,6,13,1) 116.2893 -DE/DX = 0.0 ! ! D100 D(6,8,9,11) 51.7169 -DE/DX = 0.0 ! ! D101 D(3,9,11,1) 0.011 -DE/DX = 0.0 ! ! D102 D(3,9,11,7) 23.6087 -DE/DX = 0.0 ! ! D103 D(3,9,11,12) 134.0763 -DE/DX = 0.0 ! ! D104 D(3,9,11,13) -79.521 -DE/DX = 0.0 ! ! D105 D(5,9,11,1) -20.3632 -DE/DX = 0.0 ! ! D106 D(5,9,11,7) 3.2346 -DE/DX = 0.0 ! ! D107 D(5,9,11,12) 113.7021 -DE/DX = 0.0 ! ! D108 D(5,9,11,13) -99.8952 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.8588 -DE/DX = 0.0 ! ! D110 D(10,9,11,7) -92.2611 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) 18.2064 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) 164.6092 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) 43.6944 -DE/DX = 0.0 ! ! D114 D(14,9,11,7) 67.2922 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) 177.7597 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) -35.8376 -DE/DX = 0.0 ! ! D117 D(6,9,14,1) 0.0115 -DE/DX = 0.0 ! ! D118 D(6,9,14,4) -23.5308 -DE/DX = 0.0 ! ! D119 D(6,9,14,15) -134.0397 -DE/DX = 0.0 ! ! D120 D(6,9,14,16) 79.5626 -DE/DX = 0.0 ! ! D121 D(8,9,14,1) 20.3987 -DE/DX = 0.0 ! ! D122 D(8,9,14,4) -3.1436 -DE/DX = 0.0 ! ! D123 D(8,9,14,15) -113.6525 -DE/DX = 0.0 ! ! D124 D(8,9,14,16) 99.9499 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) 115.8619 -DE/DX = 0.0 ! ! D126 D(10,9,14,4) 92.3196 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) -18.1892 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) -164.5869 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) -43.6905 -DE/DX = 0.0 ! ! D130 D(11,9,14,4) -67.2328 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) -177.7416 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 35.8607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406284 -0.001230 -0.308218 2 1 0 -1.775007 -0.001352 -1.318939 3 6 0 -0.981044 -1.207187 0.235021 4 1 0 -1.294252 -2.126844 -0.227447 5 1 0 -0.849739 -1.279355 1.298750 6 6 0 -0.983214 1.205281 0.235447 7 1 0 -1.298225 2.124616 -0.226437 8 1 0 -0.851706 1.277143 1.299174 9 6 0 1.406120 0.001471 0.307986 10 1 0 1.774607 0.002117 1.318797 11 6 0 0.980848 1.207178 -0.235722 12 1 0 1.293979 2.127074 0.226321 13 1 0 0.849314 1.278835 -1.299453 14 6 0 0.983270 -1.205353 -0.235168 15 1 0 1.298057 -2.124348 0.227540 16 1 0 0.852244 -1.277876 -1.298897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389341 2.121132 0.000000 4 H 2.130096 2.437252 1.075985 0.000000 5 H 2.127367 3.056420 1.074230 1.801417 0.000000 6 C 1.389327 2.121088 2.412469 3.378472 2.705891 7 H 2.130162 2.437340 3.378529 4.251462 3.756908 8 H 2.127324 3.056395 2.705743 3.756800 2.556499 9 C 2.879120 3.573018 2.676702 3.479716 2.776874 10 H 3.572850 4.422377 3.198531 4.042430 2.920576 11 C 2.676547 3.198224 3.146391 4.036316 3.447971 12 H 3.479487 4.041868 4.036471 5.000066 4.165260 13 H 2.776479 2.919986 3.447481 4.164459 4.022658 14 C 2.676792 3.198791 2.019805 2.456890 2.391297 15 H 3.479673 4.042577 2.456734 2.631935 2.544510 16 H 2.777088 2.921020 2.391411 2.544837 3.105562 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074231 1.801410 0.000000 9 C 2.676441 3.479488 2.776251 0.000000 10 H 3.197940 4.041664 2.919519 1.075882 0.000000 11 C 2.019788 2.456818 2.391455 1.389317 2.121027 12 H 2.456704 2.631447 2.545065 2.130125 2.437201 13 H 2.391545 2.545316 3.105854 2.127334 3.056371 14 C 3.146378 4.036582 3.447337 1.389332 2.121087 15 H 4.036172 5.000047 4.164135 2.130084 2.437170 16 H 3.448070 4.165530 4.022628 2.127341 3.056380 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074224 1.801450 0.000000 14 C 2.412532 3.378548 2.705889 0.000000 15 H 3.378505 4.251424 3.756958 1.075984 0.000000 16 H 2.705988 3.757007 2.556713 1.074219 1.801464 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 1.412617 -0.000233 -0.277363 2 1 0 1.803306 -0.000527 -1.279798 3 6 0 0.976891 1.206185 0.256460 4 1 0 1.301080 2.125500 -0.199069 5 1 0 0.822483 1.278522 1.317070 6 6 0 0.976519 -1.206284 0.256949 7 1 0 1.300569 -2.125963 -0.197946 8 1 0 0.821757 -1.277977 1.317554 9 6 0 -1.412564 0.000034 0.277329 10 1 0 -1.803018 -0.000196 1.279859 11 6 0 -0.976795 -1.206134 -0.256963 12 1 0 -1.300898 -2.125688 0.198144 13 1 0 -0.822158 -1.277960 -1.317570 14 6 0 -0.976696 1.206398 -0.256478 15 1 0 -1.300540 2.125736 0.199246 16 1 0 -0.822416 1.278752 -1.317094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904738 4.0350577 2.4719557 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76466 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33726 -0.28105 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34114 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38823 0.41872 0.53010 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57356 0.87993 0.88838 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97949 0.98262 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12103 1.14718 1.20024 Alpha virt. eigenvalues -- 1.26130 1.28945 1.29562 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38367 1.40640 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48839 1.61254 1.62730 1.67693 Alpha virt. eigenvalues -- 1.77694 1.95882 2.00081 2.28261 2.30812 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303549 0.407688 0.438463 -0.044480 -0.049696 0.438446 2 H 0.407688 0.468943 -0.042437 -0.002382 0.002277 -0.042446 3 C 0.438463 -0.042437 5.373489 0.387648 0.397046 -0.112814 4 H -0.044480 -0.002382 0.387648 0.471751 -0.024080 0.003387 5 H -0.049696 0.002277 0.397046 -0.024080 0.474431 0.000549 6 C 0.438446 -0.042446 -0.112814 0.003387 0.000549 5.373545 7 H -0.044466 -0.002381 0.003386 -0.000062 -0.000042 0.387645 8 H -0.049704 0.002277 0.000551 -0.000042 0.001855 0.397045 9 C -0.052691 0.000011 -0.055853 0.001084 -0.006386 -0.055890 10 H 0.000011 0.000004 0.000220 -0.000017 0.000401 0.000217 11 C -0.055872 0.000217 -0.018451 0.000187 0.000461 0.093273 12 H 0.001084 -0.000017 0.000187 0.000000 -0.000011 -0.010571 13 H -0.006388 0.000402 0.000462 -0.000011 -0.000005 -0.021050 14 C -0.055840 0.000220 0.093261 -0.010560 -0.021066 -0.018452 15 H 0.001084 -0.000017 -0.010568 -0.000291 -0.000568 0.000187 16 H -0.006381 0.000401 -0.021053 -0.000568 0.000964 0.000461 7 8 9 10 11 12 1 C -0.044466 -0.049704 -0.052691 0.000011 -0.055872 0.001084 2 H -0.002381 0.002277 0.000011 0.000004 0.000217 -0.000017 3 C 0.003386 0.000551 -0.055853 0.000220 -0.018451 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000017 0.000187 0.000000 5 H -0.000042 0.001855 -0.006386 0.000401 0.000461 -0.000011 6 C 0.387645 0.397045 -0.055890 0.000217 0.093273 -0.010571 7 H 0.471719 -0.024078 0.001084 -0.000017 -0.010565 -0.000292 8 H -0.024078 0.474441 -0.006393 0.000403 -0.021060 -0.000567 9 C 0.001084 -0.006393 5.303574 0.407690 0.438444 -0.044474 10 H -0.000017 0.000403 0.407690 0.468973 -0.042458 -0.002382 11 C -0.010565 -0.021060 0.438444 -0.042458 5.373538 0.387646 12 H -0.000292 -0.000567 -0.044474 -0.002382 0.387646 0.471716 13 H -0.000567 0.000964 -0.049699 0.002278 0.397040 -0.024072 14 C 0.000187 0.000462 0.438460 -0.042446 -0.112794 0.003386 15 H 0.000000 -0.000011 -0.044484 -0.002383 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049698 0.002277 0.000550 -0.000042 13 14 15 16 1 C -0.006388 -0.055840 0.001084 -0.006381 2 H 0.000402 0.000220 -0.000017 0.000401 3 C 0.000462 0.093261 -0.010568 -0.021053 4 H -0.000011 -0.010560 -0.000291 -0.000568 5 H -0.000005 -0.021066 -0.000568 0.000964 6 C -0.021050 -0.018452 0.000187 0.000461 7 H -0.000567 0.000187 0.000000 -0.000011 8 H 0.000964 0.000462 -0.000011 -0.000005 9 C -0.049699 0.438460 -0.044484 -0.049698 10 H 0.002278 -0.042446 -0.002383 0.002277 11 C 0.397040 -0.112794 0.003387 0.000550 12 H -0.024072 0.003386 -0.000062 -0.000042 13 H 0.474417 0.000551 -0.000042 0.001855 14 C 0.000551 5.373489 0.387648 0.397043 15 H -0.000042 0.387648 0.471743 -0.024073 16 H 0.001855 0.397043 -0.024073 0.474409 Mulliken atomic charges: 1 1 C -0.224809 2 H 0.207240 3 C -0.433535 4 H 0.218437 5 H 0.223869 6 C -0.433533 7 H 0.218459 8 H 0.223861 9 C -0.224780 10 H 0.207228 11 C -0.433543 12 H 0.218469 13 H 0.223863 14 C -0.433548 15 H 0.218450 16 H 0.223871 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017569 3 C 0.008771 6 C 0.008787 9 C -0.017552 11 C 0.008790 14 C 0.008773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3864 YY= -35.6396 ZZ= -36.8780 XY= 0.0009 XZ= -2.0263 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4184 YY= 3.3284 ZZ= 2.0900 XY= 0.0009 XZ= -2.0263 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= -0.0037 ZZZ= -0.0002 XYY= 0.0005 XXY= -0.0019 XXZ= -0.0017 XZZ= -0.0006 YZZ= 0.0016 YYZ= 0.0010 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5979 YYYY= -308.2478 ZZZZ= -86.4870 XXXY= 0.0064 XXXZ= -13.2102 YYYX= 0.0019 YYYZ= 0.0016 ZZZX= -2.6612 ZZZY= 0.0004 XXYY= -111.4634 XXZZ= -73.4661 YYZZ= -68.8288 XXYZ= 0.0003 YYXZ= -4.0315 ZZXY= 0.0003 N-N= 2.317712324073D+02 E-N=-1.001882733828D+03 KE= 2.312271745367D+02 1|1|UNPC-CHWS-106|FTS|RHF|3-21G|C6H10|DL2310|04-Dec-2012|0||# opt=(ts, modredundant) freq hf/3-21g geom=connectivity||trial4chairTScoord||0,1 |C,-1.4062838666,-0.0012304556,-0.3082179828|H,-1.7750066692,-0.001352 4269,-1.3189387393|C,-0.981044295,-1.2071867918,0.2350206776|H,-1.2942 516428,-2.1268440927,-0.2274466234|H,-0.8497392234,-1.2793551548,1.298 7499968|C,-0.9832137785,1.2052807639,0.2354474205|H,-1.298224756,2.124 6164258,-0.2264368933|H,-0.8517055576,1.2771432264,1.299174047|C,1.406 1200148,0.0014711214,0.3079860186|H,1.7746065301,0.002117166,1.3187972 912|C,0.9808483261,1.2071777055,-0.2357222554|H,1.2939789234,2.1270739 574,0.2263210201|H,0.8493144085,1.2788349868,-1.2994525609|C,0.9832697 172,-1.2053533387,-0.2351684007|H,1.2980567754,-2.1243480984,0.2275398 107|H,0.8522440936,-1.2778759945,-1.2988968266||Version=EM64W-G09RevC. 01|State=1-A|HF=-231.6193219|RMSD=2.802e-009|RMSF=5.896e-005|Dipole=-0 .0000469,0.0001814,0.0000242|Quadrupole=-4.0915247,2.4745822,1.6169425 ,-0.0061611,1.3833079,0.0012449|PG=C01 [X(C6H10)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 13:41:07 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlab\CHAIRTSTRIAL4COORDFROZEN.chk ------------------ trial4chairTScoord ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4062838666,-0.0012304556,-0.3082179828 H,0,-1.7750066692,-0.0013524269,-1.3189387393 C,0,-0.981044295,-1.2071867918,0.2350206776 H,0,-1.2942516428,-2.1268440927,-0.2274466234 H,0,-0.8497392234,-1.2793551548,1.2987499968 C,0,-0.9832137785,1.2052807639,0.2354474205 H,0,-1.298224756,2.1246164258,-0.2264368933 H,0,-0.8517055576,1.2771432264,1.299174047 C,0,1.4061200148,0.0014711214,0.3079860186 H,0,1.7746065301,0.002117166,1.3187972912 C,0,0.9808483261,1.2071777055,-0.2357222554 H,0,1.2939789234,2.1270739574,0.2263210201 H,0,0.8493144085,1.2788349868,-1.2994525609 C,0,0.9832697172,-1.2053533387,-0.2351684007 H,0,1.2980567754,-2.1243480984,0.2275398107 H,0,0.8522440936,-1.2778759945,-1.2988968266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6765 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7765 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7771 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6767 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.0198 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.4567 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3914 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.4569 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7769 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3913 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.6764 calculate D2E/DX2 analytically ! ! R20 R(6,11) 2.0198 calculate D2E/DX2 analytically ! ! R21 R(6,12) 2.4567 calculate D2E/DX2 analytically ! ! R22 R(6,13) 2.3915 calculate D2E/DX2 analytically ! ! R23 R(7,11) 2.4568 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.7763 calculate D2E/DX2 analytically ! ! R25 R(8,11) 2.3915 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1722 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1693 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.339 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 86.7372 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 109.3616 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 86.7635 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.5027 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 96.2185 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 106.9254 calculate D2E/DX2 analytically ! ! A10 A(6,1,14) 96.2075 calculate D2E/DX2 analytically ! ! A11 A(6,1,16) 106.9273 calculate D2E/DX2 analytically ! ! A12 A(11,1,14) 53.572 calculate D2E/DX2 analytically ! ! A13 A(11,1,16) 59.4612 calculate D2E/DX2 analytically ! ! A14 A(13,1,14) 59.4637 calculate D2E/DX2 analytically ! ! A15 A(13,1,16) 54.8224 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 118.9957 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 118.8755 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.7814 calculate D2E/DX2 analytically ! ! A19 A(1,3,15) 127.3585 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 113.8138 calculate D2E/DX2 analytically ! ! A21 A(4,3,9) 131.0913 calculate D2E/DX2 analytically ! ! A22 A(4,3,15) 87.1138 calculate D2E/DX2 analytically ! ! A23 A(4,3,16) 85.5377 calculate D2E/DX2 analytically ! ! A24 A(5,3,15) 82.2148 calculate D2E/DX2 analytically ! ! A25 A(5,3,16) 122.6474 calculate D2E/DX2 analytically ! ! A26 A(9,3,15) 48.8 calculate D2E/DX2 analytically ! ! A27 A(9,3,16) 49.2426 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 43.5999 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 119.0029 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 118.8725 calculate D2E/DX2 analytically ! ! A31 A(1,6,9) 83.7918 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 127.3478 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8129 calculate D2E/DX2 analytically ! ! A34 A(7,6,9) 131.0936 calculate D2E/DX2 analytically ! ! A35 A(7,6,12) 87.0875 calculate D2E/DX2 analytically ! ! A36 A(7,6,13) 85.558 calculate D2E/DX2 analytically ! ! A37 A(8,6,12) 82.2473 calculate D2E/DX2 analytically ! ! A38 A(8,6,13) 122.6608 calculate D2E/DX2 analytically ! ! A39 A(9,6,12) 48.8044 calculate D2E/DX2 analytically ! ! A40 A(9,6,13) 49.2449 calculate D2E/DX2 analytically ! ! A41 A(12,6,13) 43.5987 calculate D2E/DX2 analytically ! ! A42 A(3,9,6) 53.5726 calculate D2E/DX2 analytically ! ! A43 A(3,9,8) 59.4641 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.3496 calculate D2E/DX2 analytically ! ! A45 A(3,9,11) 96.2123 calculate D2E/DX2 analytically ! ! A46 A(5,9,6) 59.4627 calculate D2E/DX2 analytically ! ! A47 A(5,9,8) 54.8221 calculate D2E/DX2 analytically ! ! A48 A(5,9,10) 86.7496 calculate D2E/DX2 analytically ! ! A49 A(5,9,11) 106.9329 calculate D2E/DX2 analytically ! ! A50 A(6,9,10) 109.3265 calculate D2E/DX2 analytically ! ! A51 A(6,9,14) 96.2227 calculate D2E/DX2 analytically ! ! A52 A(8,9,10) 86.7228 calculate D2E/DX2 analytically ! ! A53 A(8,9,14) 106.9292 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.164 calculate D2E/DX2 analytically ! ! A55 A(10,9,14) 118.1683 calculate D2E/DX2 analytically ! ! A56 A(11,9,14) 120.5093 calculate D2E/DX2 analytically ! ! A57 A(1,11,7) 48.8031 calculate D2E/DX2 analytically ! ! A58 A(1,11,8) 49.2439 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7878 calculate D2E/DX2 analytically ! ! A60 A(1,11,12) 131.0841 calculate D2E/DX2 analytically ! ! A61 A(7,11,8) 43.5973 calculate D2E/DX2 analytically ! ! A62 A(7,11,9) 127.3405 calculate D2E/DX2 analytically ! ! A63 A(7,11,12) 87.0816 calculate D2E/DX2 analytically ! ! A64 A(7,11,13) 82.2556 calculate D2E/DX2 analytically ! ! A65 A(8,11,12) 85.5484 calculate D2E/DX2 analytically ! ! A66 A(8,11,13) 122.6683 calculate D2E/DX2 analytically ! ! A67 A(9,11,12) 119.0004 calculate D2E/DX2 analytically ! ! A68 A(9,11,13) 118.8748 calculate D2E/DX2 analytically ! ! A69 A(12,11,13) 113.8174 calculate D2E/DX2 analytically ! ! A70 A(1,14,4) 48.7979 calculate D2E/DX2 analytically ! ! A71 A(1,14,5) 49.243 calculate D2E/DX2 analytically ! ! A72 A(1,14,9) 83.778 calculate D2E/DX2 analytically ! ! A73 A(1,14,15) 131.0795 calculate D2E/DX2 analytically ! ! A74 A(4,14,5) 43.5981 calculate D2E/DX2 analytically ! ! A75 A(4,14,9) 127.3513 calculate D2E/DX2 analytically ! ! A76 A(4,14,15) 87.1057 calculate D2E/DX2 analytically ! ! A77 A(4,14,16) 82.2253 calculate D2E/DX2 analytically ! ! A78 A(5,14,15) 85.525 calculate D2E/DX2 analytically ! ! A79 A(5,14,16) 122.657 calculate D2E/DX2 analytically ! ! A80 A(9,14,15) 118.9954 calculate D2E/DX2 analytically ! ! A81 A(9,14,16) 118.8747 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1927 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5805 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) 115.8752 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) 92.3352 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.754 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.8582 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,9) -43.6861 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,15) -67.226 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,4) -134.0569 calculate D2E/DX2 analytically ! ! D10 D(11,1,3,5) 79.5553 calculate D2E/DX2 analytically ! ! D11 D(11,1,3,9) 0.011 calculate D2E/DX2 analytically ! ! D12 D(11,1,3,15) -23.529 calculate D2E/DX2 analytically ! ! D13 D(13,1,3,4) -113.6723 calculate D2E/DX2 analytically ! ! D14 D(13,1,3,5) 99.9399 calculate D2E/DX2 analytically ! ! D15 D(13,1,3,9) 20.3956 calculate D2E/DX2 analytically ! ! D16 D(13,1,3,15) -3.1443 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) 18.2088 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) 164.6022 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,9) -115.8715 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,12) -92.2768 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,7) 177.7707 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,8) -35.8359 calculate D2E/DX2 analytically ! ! D23 D(3,1,6,9) 43.6904 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,12) 67.2851 calculate D2E/DX2 analytically ! ! D25 D(14,1,6,7) 134.0918 calculate D2E/DX2 analytically ! ! D26 D(14,1,6,8) -79.5148 calculate D2E/DX2 analytically ! ! D27 D(14,1,6,9) 0.0115 calculate D2E/DX2 analytically ! ! D28 D(14,1,6,12) 23.6062 calculate D2E/DX2 analytically ! ! D29 D(16,1,6,7) 113.7197 calculate D2E/DX2 analytically ! ! D30 D(16,1,6,8) -99.887 calculate D2E/DX2 analytically ! ! D31 D(16,1,6,9) -20.3607 calculate D2E/DX2 analytically ! ! D32 D(16,1,6,12) 3.234 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,7) 82.2116 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,8) 141.1352 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) -122.8109 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) 113.6776 calculate D2E/DX2 analytically ! ! D37 D(3,1,11,7) -154.9987 calculate D2E/DX2 analytically ! ! D38 D(3,1,11,8) -96.0751 calculate D2E/DX2 analytically ! ! D39 D(3,1,11,9) -0.0212 calculate D2E/DX2 analytically ! ! D40 D(3,1,11,12) -123.5327 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,7) -177.5546 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,8) -118.631 calculate D2E/DX2 analytically ! ! D43 D(14,1,11,9) -22.5771 calculate D2E/DX2 analytically ! ! D44 D(14,1,11,12) -146.0886 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,7) 156.1589 calculate D2E/DX2 analytically ! ! D46 D(16,1,11,8) -144.9175 calculate D2E/DX2 analytically ! ! D47 D(16,1,11,9) -48.8636 calculate D2E/DX2 analytically ! ! D48 D(16,1,11,12) -172.3751 calculate D2E/DX2 analytically ! ! D49 D(2,1,14,4) -82.1945 calculate D2E/DX2 analytically ! ! D50 D(2,1,14,5) -141.1222 calculate D2E/DX2 analytically ! ! D51 D(2,1,14,9) 122.767 calculate D2E/DX2 analytically ! ! D52 D(2,1,14,15) -113.7401 calculate D2E/DX2 analytically ! ! D53 D(6,1,14,4) 155.0164 calculate D2E/DX2 analytically ! ! D54 D(6,1,14,5) 96.0887 calculate D2E/DX2 analytically ! ! D55 D(6,1,14,9) -0.0221 calculate D2E/DX2 analytically ! ! D56 D(6,1,14,15) 123.4708 calculate D2E/DX2 analytically ! ! D57 D(11,1,14,4) 177.6158 calculate D2E/DX2 analytically ! ! D58 D(11,1,14,5) 118.6881 calculate D2E/DX2 analytically ! ! D59 D(11,1,14,9) 22.5773 calculate D2E/DX2 analytically ! ! D60 D(11,1,14,15) 146.0702 calculate D2E/DX2 analytically ! ! D61 D(13,1,14,4) -156.0934 calculate D2E/DX2 analytically ! ! D62 D(13,1,14,5) 144.9789 calculate D2E/DX2 analytically ! ! D63 D(13,1,14,9) 48.8681 calculate D2E/DX2 analytically ! ! D64 D(13,1,14,15) 172.361 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,6) 22.578 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,8) 48.8709 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) 122.7602 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,11) -0.0212 calculate D2E/DX2 analytically ! ! D69 D(4,3,9,6) 146.0799 calculate D2E/DX2 analytically ! ! D70 D(4,3,9,8) 172.3728 calculate D2E/DX2 analytically ! ! D71 D(4,3,9,10) -113.7379 calculate D2E/DX2 analytically ! ! D72 D(4,3,9,11) 123.4808 calculate D2E/DX2 analytically ! ! D73 D(15,3,9,6) 177.6224 calculate D2E/DX2 analytically ! ! D74 D(15,3,9,8) -156.0847 calculate D2E/DX2 analytically ! ! D75 D(15,3,9,10) -82.1954 calculate D2E/DX2 analytically ! ! D76 D(15,3,9,11) 155.0233 calculate D2E/DX2 analytically ! ! D77 D(16,3,9,6) 118.693 calculate D2E/DX2 analytically ! ! D78 D(16,3,9,8) 144.9859 calculate D2E/DX2 analytically ! ! D79 D(16,3,9,10) -141.1248 calculate D2E/DX2 analytically ! ! D80 D(16,3,9,11) 96.0938 calculate D2E/DX2 analytically ! ! D81 D(14,3,16,1) -116.2409 calculate D2E/DX2 analytically ! ! D82 D(3,5,9,14) -51.7617 calculate D2E/DX2 analytically ! ! D83 D(1,6,9,3) -22.5777 calculate D2E/DX2 analytically ! ! D84 D(1,6,9,5) -48.8657 calculate D2E/DX2 analytically ! ! D85 D(1,6,9,10) -122.8051 calculate D2E/DX2 analytically ! ! D86 D(1,6,9,14) -0.0221 calculate D2E/DX2 analytically ! ! D87 D(7,6,9,3) -146.1009 calculate D2E/DX2 analytically ! ! D88 D(7,6,9,5) -172.3889 calculate D2E/DX2 analytically ! ! D89 D(7,6,9,10) 113.6717 calculate D2E/DX2 analytically ! ! D90 D(7,6,9,14) -123.5453 calculate D2E/DX2 analytically ! ! D91 D(12,6,9,3) -177.5617 calculate D2E/DX2 analytically ! ! D92 D(12,6,9,5) 156.1503 calculate D2E/DX2 analytically ! ! D93 D(12,6,9,10) 82.211 calculate D2E/DX2 analytically ! ! D94 D(12,6,9,14) -155.006 calculate D2E/DX2 analytically ! ! D95 D(13,6,9,3) -118.6372 calculate D2E/DX2 analytically ! ! D96 D(13,6,9,5) -144.9252 calculate D2E/DX2 analytically ! ! D97 D(13,6,9,10) 141.1354 calculate D2E/DX2 analytically ! ! D98 D(13,6,9,14) -96.0815 calculate D2E/DX2 analytically ! ! D99 D(11,6,13,1) 116.2893 calculate D2E/DX2 analytically ! ! D100 D(6,8,9,11) 51.7169 calculate D2E/DX2 analytically ! ! D101 D(3,9,11,1) 0.011 calculate D2E/DX2 analytically ! ! D102 D(3,9,11,7) 23.6087 calculate D2E/DX2 analytically ! ! D103 D(3,9,11,12) 134.0763 calculate D2E/DX2 analytically ! ! D104 D(3,9,11,13) -79.521 calculate D2E/DX2 analytically ! ! D105 D(5,9,11,1) -20.3632 calculate D2E/DX2 analytically ! ! D106 D(5,9,11,7) 3.2346 calculate D2E/DX2 analytically ! ! D107 D(5,9,11,12) 113.7021 calculate D2E/DX2 analytically ! ! D108 D(5,9,11,13) -99.8952 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) -115.8588 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,7) -92.2611 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,12) 18.2064 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,13) 164.6092 calculate D2E/DX2 analytically ! ! D113 D(14,9,11,1) 43.6944 calculate D2E/DX2 analytically ! ! D114 D(14,9,11,7) 67.2922 calculate D2E/DX2 analytically ! ! D115 D(14,9,11,12) 177.7597 calculate D2E/DX2 analytically ! ! D116 D(14,9,11,13) -35.8376 calculate D2E/DX2 analytically ! ! D117 D(6,9,14,1) 0.0115 calculate D2E/DX2 analytically ! ! D118 D(6,9,14,4) -23.5308 calculate D2E/DX2 analytically ! ! D119 D(6,9,14,15) -134.0397 calculate D2E/DX2 analytically ! ! D120 D(6,9,14,16) 79.5626 calculate D2E/DX2 analytically ! ! D121 D(8,9,14,1) 20.3987 calculate D2E/DX2 analytically ! ! D122 D(8,9,14,4) -3.1436 calculate D2E/DX2 analytically ! ! D123 D(8,9,14,15) -113.6525 calculate D2E/DX2 analytically ! ! D124 D(8,9,14,16) 99.9499 calculate D2E/DX2 analytically ! ! D125 D(10,9,14,1) 115.8619 calculate D2E/DX2 analytically ! ! D126 D(10,9,14,4) 92.3196 calculate D2E/DX2 analytically ! ! D127 D(10,9,14,15) -18.1892 calculate D2E/DX2 analytically ! ! D128 D(10,9,14,16) -164.5869 calculate D2E/DX2 analytically ! ! D129 D(11,9,14,1) -43.6905 calculate D2E/DX2 analytically ! ! D130 D(11,9,14,4) -67.2328 calculate D2E/DX2 analytically ! ! D131 D(11,9,14,15) -177.7416 calculate D2E/DX2 analytically ! ! D132 D(11,9,14,16) 35.8607 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406284 -0.001230 -0.308218 2 1 0 -1.775007 -0.001352 -1.318939 3 6 0 -0.981044 -1.207187 0.235021 4 1 0 -1.294252 -2.126844 -0.227447 5 1 0 -0.849739 -1.279355 1.298750 6 6 0 -0.983214 1.205281 0.235447 7 1 0 -1.298225 2.124616 -0.226437 8 1 0 -0.851706 1.277143 1.299174 9 6 0 1.406120 0.001471 0.307986 10 1 0 1.774607 0.002117 1.318797 11 6 0 0.980848 1.207178 -0.235722 12 1 0 1.293979 2.127074 0.226321 13 1 0 0.849314 1.278835 -1.299453 14 6 0 0.983270 -1.205353 -0.235168 15 1 0 1.298057 -2.124348 0.227540 16 1 0 0.852244 -1.277876 -1.298897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389341 2.121132 0.000000 4 H 2.130096 2.437252 1.075985 0.000000 5 H 2.127367 3.056420 1.074230 1.801417 0.000000 6 C 1.389327 2.121088 2.412469 3.378472 2.705891 7 H 2.130162 2.437340 3.378529 4.251462 3.756908 8 H 2.127324 3.056395 2.705743 3.756800 2.556499 9 C 2.879120 3.573018 2.676702 3.479716 2.776874 10 H 3.572850 4.422377 3.198531 4.042430 2.920576 11 C 2.676547 3.198224 3.146391 4.036316 3.447971 12 H 3.479487 4.041868 4.036471 5.000066 4.165260 13 H 2.776479 2.919986 3.447481 4.164459 4.022658 14 C 2.676792 3.198791 2.019805 2.456890 2.391297 15 H 3.479673 4.042577 2.456734 2.631935 2.544510 16 H 2.777088 2.921020 2.391411 2.544837 3.105562 6 7 8 9 10 6 C 0.000000 7 H 1.075987 0.000000 8 H 1.074231 1.801410 0.000000 9 C 2.676441 3.479488 2.776251 0.000000 10 H 3.197940 4.041664 2.919519 1.075882 0.000000 11 C 2.019788 2.456818 2.391455 1.389317 2.121027 12 H 2.456704 2.631447 2.545065 2.130125 2.437201 13 H 2.391545 2.545316 3.105854 2.127334 3.056371 14 C 3.146378 4.036582 3.447337 1.389332 2.121087 15 H 4.036172 5.000047 4.164135 2.130084 2.437170 16 H 3.448070 4.165530 4.022628 2.127341 3.056380 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074224 1.801450 0.000000 14 C 2.412532 3.378548 2.705889 0.000000 15 H 3.378505 4.251424 3.756958 1.075984 0.000000 16 H 2.705988 3.757007 2.556713 1.074219 1.801464 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 1.412617 -0.000233 -0.277363 2 1 0 1.803306 -0.000527 -1.279798 3 6 0 0.976891 1.206185 0.256460 4 1 0 1.301080 2.125500 -0.199069 5 1 0 0.822483 1.278522 1.317070 6 6 0 0.976519 -1.206284 0.256949 7 1 0 1.300569 -2.125963 -0.197946 8 1 0 0.821757 -1.277977 1.317554 9 6 0 -1.412564 0.000034 0.277329 10 1 0 -1.803018 -0.000196 1.279859 11 6 0 -0.976795 -1.206134 -0.256963 12 1 0 -1.300898 -2.125688 0.198144 13 1 0 -0.822158 -1.277960 -1.317570 14 6 0 -0.976696 1.206398 -0.256478 15 1 0 -1.300540 2.125736 0.199246 16 1 0 -0.822416 1.278752 -1.317094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904738 4.0350577 2.4719557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7712324073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\3rdyearlab\CHAIRTSTRIAL4COORDFROZEN.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321910 A.U. after 1 cycles Convg = 0.1013D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.04D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.62D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.23D-12 7.18D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.88D-13 2.25D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76466 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33726 -0.28105 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34114 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38823 0.41872 0.53010 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57356 0.87993 0.88838 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97949 0.98262 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12103 1.14718 1.20024 Alpha virt. eigenvalues -- 1.26130 1.28945 1.29562 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38367 1.40640 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48839 1.61254 1.62730 1.67693 Alpha virt. eigenvalues -- 1.77694 1.95882 2.00081 2.28261 2.30812 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303549 0.407688 0.438463 -0.044480 -0.049696 0.438446 2 H 0.407688 0.468943 -0.042437 -0.002382 0.002277 -0.042446 3 C 0.438463 -0.042437 5.373489 0.387648 0.397046 -0.112814 4 H -0.044480 -0.002382 0.387648 0.471751 -0.024080 0.003387 5 H -0.049696 0.002277 0.397046 -0.024080 0.474431 0.000549 6 C 0.438446 -0.042446 -0.112814 0.003387 0.000549 5.373545 7 H -0.044466 -0.002381 0.003386 -0.000062 -0.000042 0.387645 8 H -0.049704 0.002277 0.000551 -0.000042 0.001855 0.397045 9 C -0.052691 0.000011 -0.055853 0.001084 -0.006386 -0.055890 10 H 0.000011 0.000004 0.000220 -0.000017 0.000401 0.000217 11 C -0.055872 0.000217 -0.018451 0.000187 0.000461 0.093273 12 H 0.001084 -0.000017 0.000187 0.000000 -0.000011 -0.010571 13 H -0.006388 0.000402 0.000462 -0.000011 -0.000005 -0.021050 14 C -0.055840 0.000220 0.093261 -0.010560 -0.021066 -0.018452 15 H 0.001084 -0.000017 -0.010568 -0.000291 -0.000568 0.000187 16 H -0.006381 0.000401 -0.021053 -0.000568 0.000964 0.000461 7 8 9 10 11 12 1 C -0.044466 -0.049704 -0.052691 0.000011 -0.055872 0.001084 2 H -0.002381 0.002277 0.000011 0.000004 0.000217 -0.000017 3 C 0.003386 0.000551 -0.055853 0.000220 -0.018451 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000017 0.000187 0.000000 5 H -0.000042 0.001855 -0.006386 0.000401 0.000461 -0.000011 6 C 0.387645 0.397045 -0.055890 0.000217 0.093273 -0.010571 7 H 0.471719 -0.024078 0.001084 -0.000017 -0.010565 -0.000292 8 H -0.024078 0.474441 -0.006393 0.000403 -0.021060 -0.000567 9 C 0.001084 -0.006393 5.303574 0.407690 0.438444 -0.044474 10 H -0.000017 0.000403 0.407690 0.468973 -0.042458 -0.002382 11 C -0.010565 -0.021060 0.438444 -0.042458 5.373538 0.387646 12 H -0.000292 -0.000567 -0.044474 -0.002382 0.387646 0.471716 13 H -0.000567 0.000964 -0.049699 0.002278 0.397040 -0.024072 14 C 0.000187 0.000462 0.438459 -0.042446 -0.112794 0.003386 15 H 0.000000 -0.000011 -0.044484 -0.002383 0.003387 -0.000062 16 H -0.000011 -0.000005 -0.049698 0.002277 0.000550 -0.000042 13 14 15 16 1 C -0.006388 -0.055840 0.001084 -0.006381 2 H 0.000402 0.000220 -0.000017 0.000401 3 C 0.000462 0.093261 -0.010568 -0.021053 4 H -0.000011 -0.010560 -0.000291 -0.000568 5 H -0.000005 -0.021066 -0.000568 0.000964 6 C -0.021050 -0.018452 0.000187 0.000461 7 H -0.000567 0.000187 0.000000 -0.000011 8 H 0.000964 0.000462 -0.000011 -0.000005 9 C -0.049699 0.438459 -0.044484 -0.049698 10 H 0.002278 -0.042446 -0.002383 0.002277 11 C 0.397040 -0.112794 0.003387 0.000550 12 H -0.024072 0.003386 -0.000062 -0.000042 13 H 0.474417 0.000551 -0.000042 0.001855 14 C 0.000551 5.373489 0.387648 0.397043 15 H -0.000042 0.387648 0.471743 -0.024073 16 H 0.001855 0.397043 -0.024073 0.474409 Mulliken atomic charges: 1 1 C -0.224809 2 H 0.207240 3 C -0.433535 4 H 0.218437 5 H 0.223869 6 C -0.433533 7 H 0.218459 8 H 0.223861 9 C -0.224780 10 H 0.207228 11 C -0.433543 12 H 0.218469 13 H 0.223863 14 C -0.433548 15 H 0.218450 16 H 0.223871 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017569 3 C 0.008771 6 C 0.008787 9 C -0.017552 11 C 0.008790 14 C 0.008773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212683 2 H 0.027461 3 C 0.084257 4 H 0.018069 5 H -0.009722 6 C 0.084252 7 H 0.018103 8 H -0.009736 9 C -0.212686 10 H 0.027445 11 C 0.084247 12 H 0.018107 13 H -0.009718 14 C 0.084230 15 H 0.018080 16 H -0.009705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185222 2 H 0.000000 3 C 0.092603 4 H 0.000000 5 H 0.000000 6 C 0.092619 7 H 0.000000 8 H 0.000000 9 C -0.185240 10 H 0.000000 11 C 0.092636 12 H 0.000000 13 H 0.000000 14 C 0.092605 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3864 YY= -35.6396 ZZ= -36.8780 XY= 0.0009 XZ= -2.0263 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4184 YY= 3.3284 ZZ= 2.0900 XY= 0.0009 XZ= -2.0263 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0032 YYY= -0.0037 ZZZ= -0.0002 XYY= 0.0005 XXY= -0.0019 XXZ= -0.0017 XZZ= -0.0006 YZZ= 0.0016 YYZ= 0.0010 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5979 YYYY= -308.2478 ZZZZ= -86.4870 XXXY= 0.0064 XXXZ= -13.2102 YYYX= 0.0019 YYYZ= 0.0016 ZZZX= -2.6612 ZZZY= 0.0004 XXYY= -111.4634 XXZZ= -73.4661 YYZZ= -68.8288 XXYZ= 0.0003 YYXZ= -4.0315 ZZXY= 0.0003 N-N= 2.317712324073D+02 E-N=-1.001882734251D+03 KE= 2.312271746822D+02 Exact polarizability: 64.169 0.001 70.927 -5.819 0.001 49.760 Approx polarizability: 63.906 0.001 69.174 -7.410 0.001 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0109 -5.0720 -4.7239 0.0008 0.0009 0.0009 Low frequencies --- 3.6620 209.5010 396.2705 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0109 209.5010 396.2705 Red. masses -- 9.8850 2.2184 6.7581 Frc consts -- 3.8971 0.0574 0.6253 IR Inten -- 5.9332 1.5693 0.0000 Raman Activ -- 0.0000 0.0000 16.7910 Depolar (P) -- 0.7500 0.3375 0.3863 Depolar (U) -- 0.8571 0.5046 0.5573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.01 0.01 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 13 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.3035 421.9526 496.9561 Red. masses -- 4.3766 1.9986 1.8037 Frc consts -- 0.4534 0.2097 0.2624 IR Inten -- 0.0001 6.3640 0.0000 Raman Activ -- 17.1820 0.0002 3.8562 Depolar (P) -- 0.7500 0.7257 0.5424 Depolar (U) -- 0.8571 0.8411 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1229 575.0236 876.1118 Red. masses -- 1.5773 2.6391 1.6032 Frc consts -- 0.2592 0.5141 0.7250 IR Inten -- 1.2862 0.0000 172.3311 Raman Activ -- 0.0000 36.2848 0.0154 Depolar (P) -- 0.7105 0.7496 0.7206 Depolar (U) -- 0.8308 0.8569 0.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.31 0.00 -0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.7608 905.3400 909.7484 Red. masses -- 1.3915 1.1817 1.1450 Frc consts -- 0.6302 0.5707 0.5583 IR Inten -- 0.2724 30.2617 0.0014 Raman Activ -- 9.7481 0.0001 0.7449 Depolar (P) -- 0.7209 0.7418 0.7500 Depolar (U) -- 0.8378 0.8518 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.40 0.00 0.15 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 1 0.29 0.02 0.15 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 5 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.29 -0.02 0.15 0.42 0.02 0.17 0.20 -0.11 0.25 8 1 -0.13 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.43 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 12 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 13 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 15 1 -0.32 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 16 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.2700 1086.9572 1097.1752 Red. masses -- 1.2976 1.9492 1.2748 Frc consts -- 0.7943 1.3568 0.9041 IR Inten -- 3.4316 0.0001 38.3277 Raman Activ -- 0.0000 36.7651 0.0001 Depolar (P) -- 0.2483 0.1279 0.0928 Depolar (U) -- 0.3979 0.2268 0.1699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 5 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.24 0.29 0.10 0.03 -0.09 0.01 0.24 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.03 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.5637 1135.3445 1137.6387 Red. masses -- 1.0522 1.7006 1.0262 Frc consts -- 0.7605 1.2915 0.7825 IR Inten -- 0.0001 4.3839 2.7742 Raman Activ -- 3.5622 0.0000 0.0000 Depolar (P) -- 0.7500 0.3141 0.6593 Depolar (U) -- 0.8571 0.4780 0.7947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 4 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.05 5 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 6 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.05 8 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.05 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.05 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0717 1222.2770 1247.6347 Red. masses -- 1.2569 1.1708 1.2330 Frc consts -- 1.0052 1.0305 1.1308 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0279 12.6500 7.7063 Depolar (P) -- 0.6675 0.0872 0.7500 Depolar (U) -- 0.8006 0.1605 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 8 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.4000 1367.9510 1391.4179 Red. masses -- 1.3418 1.4599 1.8713 Frc consts -- 1.2699 1.6096 2.1346 IR Inten -- 6.2386 2.9554 0.0000 Raman Activ -- 0.0000 0.0000 23.9155 Depolar (P) -- 0.1689 0.6626 0.2115 Depolar (U) -- 0.2890 0.7971 0.3492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.07 0.20 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.40 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9898 1414.3171 1575.2425 Red. masses -- 1.3661 1.9616 1.4001 Frc consts -- 1.6047 2.3118 2.0469 IR Inten -- 0.0000 1.1671 4.8878 Raman Activ -- 26.1138 0.0010 0.0000 Depolar (P) -- 0.7500 0.7489 0.7489 Depolar (U) -- 0.8571 0.8564 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9596 1677.6830 1679.4007 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3747 2.0322 IR Inten -- 0.0000 0.2019 11.5270 Raman Activ -- 18.2301 0.0003 0.0036 Depolar (P) -- 0.7500 0.7498 0.7463 Depolar (U) -- 0.8571 0.8570 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.32 -0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.32 -0.04 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.33 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6401 1731.8781 3299.2282 Red. masses -- 1.2184 2.5147 1.0606 Frc consts -- 2.0276 4.4440 6.8016 IR Inten -- 0.0023 0.0000 18.9860 Raman Activ -- 18.7675 3.2864 0.0012 Depolar (P) -- 0.7470 0.7500 0.3571 Depolar (U) -- 0.8552 0.8571 0.5262 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 5 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 6 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 8 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.11 0.32 -0.17 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 14 6 0.01 0.05 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.11 -0.32 -0.16 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 34 35 36 A A A Frequencies -- 3299.7771 3303.9701 3306.1535 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7929 6.8413 6.8078 IR Inten -- 0.0006 0.0002 42.1482 Raman Activ -- 48.7911 146.5164 0.0010 Depolar (P) -- 0.7500 0.2777 0.6172 Depolar (U) -- 0.8571 0.4346 0.7633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.11 0.32 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 5 1 -0.05 0.01 0.32 -0.04 0.01 0.23 0.06 -0.02 -0.33 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 8 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.33 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 13 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 -0.06 -0.02 0.34 37 38 39 A A A Frequencies -- 3316.6516 3319.3026 3372.5915 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0487 7.0321 7.4697 IR Inten -- 26.7375 0.0002 6.2129 Raman Activ -- 0.0054 322.5157 0.0045 Depolar (P) -- 0.0806 0.1389 0.7291 Depolar (U) -- 0.1491 0.2439 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 5 1 0.04 -0.01 -0.21 0.04 -0.02 -0.27 0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1931 3378.6019 3383.0973 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4893 7.4999 IR Inten -- 0.0023 0.0009 43.2873 Raman Activ -- 124.7131 93.2081 0.0080 Depolar (P) -- 0.6447 0.7500 0.7061 Depolar (U) -- 0.7840 0.8571 0.8278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.36 -0.05 0.03 0.36 -0.06 0.03 0.36 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.09 -0.28 -0.14 0.10 -0.28 -0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.10 -0.29 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.09 0.28 0.13 -0.10 0.28 0.14 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 -0.06 -0.03 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14922 447.26528 730.08638 X 0.99990 0.00006 -0.01384 Y -0.00006 1.00000 0.00000 Z 0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19365 0.11864 Rotational constants (GHZ): 4.59047 4.03506 2.47196 1 imaginary frequencies ignored. Zero-point vibrational energy 400721.9 (Joules/Mol) 95.77483 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.14 603.28 607.09 715.01 (Kelvin) 759.85 827.33 1260.53 1261.46 1302.58 1308.92 1466.50 1563.89 1578.59 1593.54 1633.51 1636.81 1676.28 1758.58 1795.07 1823.50 1968.17 2001.94 2031.54 2034.88 2266.42 2310.61 2413.81 2416.28 2418.06 2491.78 4746.85 4747.64 4753.67 4756.81 4771.92 4775.73 4852.40 4860.46 4861.05 4867.52 Zero-point correction= 0.152627 (Hartree/Particle) Thermal correction to Energy= 0.157986 Thermal correction to Enthalpy= 0.158930 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466695 Sum of electronic and thermal Energies= -231.461336 Sum of electronic and thermal Enthalpies= -231.460392 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.138 20.846 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.809552D-57 -57.091755 -131.458625 Total V=0 0.129301D+14 13.111601 30.190577 Vib (Bot) 0.215950D-69 -69.665648 -160.411082 Vib (Bot) 1 0.948234D+00 -0.023085 -0.053154 Vib (Bot) 2 0.451009D+00 -0.345815 -0.796268 Vib (Bot) 3 0.418987D+00 -0.377799 -0.869915 Vib (Bot) 4 0.415514D+00 -0.381415 -0.878240 Vib (Bot) 5 0.331612D+00 -0.479370 -1.103790 Vib (Bot) 6 0.303354D+00 -0.518050 -1.192853 Vib (Bot) 7 0.266321D+00 -0.574594 -1.323053 Vib (V=0) 0.344912D+01 0.537709 1.238120 Vib (V=0) 1 0.157198D+01 0.196448 0.452338 Vib (V=0) 2 0.117336D+01 0.069430 0.159869 Vib (V=0) 3 0.115234D+01 0.061581 0.141797 Vib (V=0) 4 0.115012D+01 0.060742 0.139863 Vib (V=0) 5 0.109997D+01 0.041382 0.095285 Vib (V=0) 6 0.108483D+01 0.035361 0.081422 Vib (V=0) 7 0.106650D+01 0.027963 0.064386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128261D+06 5.108095 11.761823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191480 -0.000003999 -0.000095616 2 1 -0.000095621 -0.000003302 0.000041050 3 6 -0.000053256 0.000038430 0.000079843 4 1 0.000027295 -0.000015683 -0.000009178 5 1 -0.000055225 0.000008165 0.000022212 6 6 -0.000050798 -0.000027808 0.000075178 7 1 0.000023425 0.000008547 -0.000016474 8 1 -0.000051224 -0.000002312 0.000020228 9 6 -0.000177790 -0.000006612 0.000118780 10 1 0.000100460 -0.000004178 -0.000042187 11 6 0.000036930 -0.000034214 -0.000070746 12 1 -0.000016756 0.000010605 0.000006812 13 1 0.000048756 0.000000639 -0.000024355 14 6 0.000039174 0.000047191 -0.000075328 15 1 -0.000016574 -0.000015635 -0.000001016 16 1 0.000049725 0.000000167 -0.000029202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191480 RMS 0.000058959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027758 RMS 0.000008210 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00773 0.00811 0.01057 0.01378 Eigenvalues --- 0.01540 0.01626 0.01650 0.01671 0.01720 Eigenvalues --- 0.02069 0.02104 0.02390 0.02418 0.02622 Eigenvalues --- 0.03081 0.03568 0.03665 0.05118 0.06252 Eigenvalues --- 0.06402 0.06996 0.08607 0.19810 0.23520 Eigenvalues --- 0.23615 0.25288 0.26364 0.26503 0.26732 Eigenvalues --- 0.28234 0.29834 0.31412 0.31582 0.32402 Eigenvalues --- 0.38941 0.38973 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R12 1 -0.30516 0.30514 -0.20042 0.20034 -0.19963 R21 R25 R16 R22 R13 1 0.19956 0.12191 -0.12185 0.11947 -0.11942 Angle between quadratic step and forces= 37.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034430 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62547 -0.00001 0.00000 -0.00014 -0.00014 2.62534 R3 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R4 5.05794 -0.00001 0.00000 0.00040 0.00040 5.05834 R5 5.24679 0.00000 0.00000 0.00074 0.00074 5.24753 R6 5.05840 -0.00001 0.00000 -0.00006 -0.00006 5.05834 R7 5.24794 0.00000 0.00000 -0.00041 -0.00041 5.24753 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05823 -0.00001 0.00000 0.00011 0.00011 5.05834 R11 3.81688 0.00001 0.00000 0.00119 0.00119 3.81806 R12 4.64255 0.00000 0.00000 0.00075 0.00075 4.64331 R13 4.51911 0.00003 0.00000 0.00159 0.00159 4.52070 R14 4.64285 0.00000 0.00000 0.00046 0.00046 4.64331 R15 5.24753 0.00000 0.00000 0.00000 0.00000 5.24753 R16 4.51890 0.00003 0.00000 0.00180 0.00180 4.52070 R17 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R18 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R19 5.05774 -0.00001 0.00000 0.00060 0.00060 5.05834 R20 3.81685 0.00001 0.00000 0.00122 0.00122 3.81806 R21 4.64250 0.00000 0.00000 0.00081 0.00081 4.64331 R22 4.51937 0.00003 0.00000 0.00133 0.00133 4.52070 R23 4.64271 0.00000 0.00000 0.00060 0.00060 4.64331 R24 5.24635 0.00000 0.00000 0.00118 0.00118 5.24753 R25 4.51919 0.00002 0.00000 0.00150 0.00150 4.52070 R26 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R27 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R28 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R29 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R30 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R31 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R32 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 A1 2.06249 0.00000 0.00000 0.00034 0.00033 2.06283 A2 2.06244 0.00000 0.00000 0.00039 0.00039 2.06283 A3 1.90833 0.00001 0.00000 0.00130 0.00130 1.90962 A4 1.51385 0.00001 0.00000 0.00135 0.00135 1.51520 A5 1.90872 0.00001 0.00000 0.00090 0.00090 1.90962 A6 1.51431 0.00001 0.00000 0.00089 0.00089 1.51520 A7 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A8 1.67933 0.00000 0.00000 0.00010 0.00010 1.67943 A9 1.86620 0.00000 0.00000 0.00020 0.00020 1.86640 A10 1.67914 0.00000 0.00000 0.00030 0.00030 1.67943 A11 1.86623 0.00000 0.00000 0.00017 0.00017 1.86640 A12 0.93501 0.00000 0.00000 -0.00012 -0.00012 0.93489 A13 1.03779 0.00000 0.00000 -0.00018 -0.00018 1.03761 A14 1.03784 0.00000 0.00000 -0.00023 -0.00023 1.03761 A15 0.95683 -0.00001 0.00000 -0.00032 -0.00032 0.95651 A16 2.07687 0.00000 0.00000 0.00021 0.00021 2.07707 A17 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A18 1.46226 0.00000 0.00000 -0.00010 -0.00010 1.46216 A19 2.22283 0.00000 0.00000 -0.00055 -0.00055 2.22228 A20 1.98643 0.00000 0.00000 0.00009 0.00009 1.98651 A21 2.28798 -0.00001 0.00000 -0.00034 -0.00034 2.28763 A22 1.52042 -0.00001 0.00000 -0.00061 -0.00061 1.51981 A23 1.49291 0.00000 0.00000 0.00006 0.00006 1.49297 A24 1.43492 0.00001 0.00000 0.00076 0.00076 1.43568 A25 2.14060 0.00001 0.00000 0.00032 0.00032 2.14092 A26 0.85172 0.00000 0.00000 -0.00003 -0.00003 0.85169 A27 0.85945 0.00000 0.00000 -0.00015 -0.00014 0.85930 A28 0.76096 0.00000 0.00000 -0.00019 -0.00019 0.76077 A29 2.07699 0.00000 0.00000 0.00008 0.00008 2.07707 A30 2.07472 0.00000 0.00000 0.00003 0.00003 2.07474 A31 1.46244 0.00000 0.00000 -0.00028 -0.00028 1.46216 A32 2.22264 0.00000 0.00000 -0.00036 -0.00036 2.22228 A33 1.98641 0.00000 0.00000 0.00010 0.00010 1.98651 A34 2.28801 -0.00001 0.00000 -0.00038 -0.00038 2.28763 A35 1.51996 -0.00001 0.00000 -0.00016 -0.00016 1.51981 A36 1.49327 0.00000 0.00000 -0.00029 -0.00029 1.49297 A37 1.43549 0.00001 0.00000 0.00020 0.00020 1.43568 A38 2.14083 0.00001 0.00000 0.00008 0.00008 2.14092 A39 0.85180 0.00000 0.00000 -0.00011 -0.00011 0.85169 A40 0.85949 0.00000 0.00000 -0.00018 -0.00018 0.85930 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A42 0.93502 0.00000 0.00000 -0.00013 -0.00013 0.93489 A43 1.03784 -0.00001 0.00000 -0.00023 -0.00024 1.03761 A44 1.90851 0.00001 0.00000 0.00111 0.00111 1.90962 A45 1.67922 0.00000 0.00000 0.00021 0.00021 1.67943 A46 1.03782 -0.00001 0.00000 -0.00021 -0.00021 1.03761 A47 0.95683 -0.00001 0.00000 -0.00031 -0.00031 0.95651 A48 1.51407 0.00001 0.00000 0.00113 0.00113 1.51520 A49 1.86633 0.00000 0.00000 0.00007 0.00007 1.86640 A50 1.90811 0.00001 0.00000 0.00152 0.00151 1.90962 A51 1.67940 0.00000 0.00000 0.00003 0.00003 1.67943 A52 1.51360 0.00001 0.00000 0.00160 0.00160 1.51520 A53 1.86627 0.00000 0.00000 0.00014 0.00014 1.86640 A54 2.06235 0.00001 0.00000 0.00048 0.00048 2.06283 A55 2.06243 0.00001 0.00000 0.00040 0.00040 2.06283 A56 2.10328 0.00000 0.00000 -0.00014 -0.00014 2.10314 A57 0.85177 0.00000 0.00000 -0.00009 -0.00009 0.85169 A58 0.85947 0.00000 0.00000 -0.00017 -0.00017 0.85930 A59 1.46237 0.00000 0.00000 -0.00021 -0.00021 1.46216 A60 2.28785 0.00000 0.00000 -0.00022 -0.00022 2.28763 A61 0.76092 0.00000 0.00000 -0.00014 -0.00014 0.76077 A62 2.22251 0.00000 0.00000 -0.00023 -0.00023 2.22228 A63 1.51986 -0.00001 0.00000 -0.00005 -0.00005 1.51981 A64 1.43563 0.00001 0.00000 0.00005 0.00005 1.43568 A65 1.49310 0.00000 0.00000 -0.00013 -0.00013 1.49297 A66 2.14097 0.00001 0.00000 -0.00005 -0.00005 2.14092 A67 2.07695 0.00000 0.00000 0.00013 0.00013 2.07707 A68 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A69 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A70 0.85168 0.00000 0.00000 0.00000 0.00000 0.85169 A71 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A72 1.46220 0.00000 0.00000 -0.00004 -0.00004 1.46216 A73 2.28777 -0.00001 0.00000 -0.00014 -0.00014 2.28763 A74 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76077 A75 2.22270 0.00000 0.00000 -0.00042 -0.00042 2.22228 A76 1.52028 -0.00001 0.00000 -0.00047 -0.00047 1.51981 A77 1.43510 0.00001 0.00000 0.00058 0.00058 1.43568 A78 1.49269 0.00000 0.00000 0.00028 0.00028 1.49297 A79 2.14077 0.00001 0.00000 0.00015 0.00015 2.14092 A80 2.07686 0.00000 0.00000 0.00021 0.00021 2.07707 A81 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A82 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -0.31752 0.00002 0.00000 0.00196 0.00196 -0.31557 D2 -2.87247 0.00002 0.00000 0.00144 0.00144 -2.87104 D3 2.02240 0.00001 0.00000 0.00156 0.00156 2.02396 D4 1.61155 0.00001 0.00000 0.00075 0.00075 1.61230 D5 -3.10239 0.00000 0.00000 -0.00029 -0.00029 -3.10268 D6 0.62584 0.00000 0.00000 -0.00081 -0.00081 0.62503 D7 -0.76247 -0.00001 0.00000 -0.00069 -0.00069 -0.76316 D8 -1.17332 -0.00002 0.00000 -0.00150 -0.00150 -1.17482 D9 -2.33973 0.00001 0.00000 0.00021 0.00021 -2.33952 D10 1.38850 0.00001 0.00000 -0.00031 -0.00031 1.38819 D11 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D12 -0.41066 -0.00001 0.00000 -0.00100 -0.00100 -0.41166 D13 -1.98396 0.00001 0.00000 0.00012 0.00012 -1.98384 D14 1.74428 0.00001 0.00000 -0.00041 -0.00041 1.74388 D15 0.35597 0.00000 0.00000 -0.00029 -0.00029 0.35568 D16 -0.05488 0.00000 0.00000 -0.00109 -0.00109 -0.05597 D17 0.31780 -0.00002 0.00000 -0.00224 -0.00224 0.31557 D18 2.87285 -0.00002 0.00000 -0.00182 -0.00182 2.87104 D19 -2.02234 -0.00001 0.00000 -0.00162 -0.00162 -2.02396 D20 -1.61053 -0.00001 0.00000 -0.00177 -0.00177 -1.61230 D21 3.10268 0.00000 0.00000 0.00000 0.00000 3.10268 D22 -0.62545 0.00000 0.00000 0.00042 0.00042 -0.62503 D23 0.76254 0.00001 0.00000 0.00062 0.00062 0.76316 D24 1.17435 0.00001 0.00000 0.00047 0.00047 1.17482 D25 2.34034 -0.00001 0.00000 -0.00082 -0.00082 2.33952 D26 -1.38780 -0.00001 0.00000 -0.00040 -0.00040 -1.38819 D27 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D28 0.41201 0.00000 0.00000 -0.00035 -0.00035 0.41166 D29 1.98478 -0.00001 0.00000 -0.00094 -0.00094 1.98384 D30 -1.74336 -0.00001 0.00000 -0.00052 -0.00052 -1.74388 D31 -0.35536 0.00000 0.00000 -0.00032 -0.00032 -0.35568 D32 0.05644 0.00000 0.00000 -0.00047 -0.00047 0.05597 D33 1.43486 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568,0.00000918,0.00005522,-0.00000816,-0.00002221,0.00005080,0.0000278 1,-0.00007518,-0.00002342,-0.00000855,0.00001647,0.00005122,0.00000231 ,-0.00002023,0.00017779,0.00000661,-0.00011878,-0.00010046,0.00000418, 0.00004219,-0.00003693,0.00003421,0.00007075,0.00001676,-0.00001060,-0 .00000681,-0.00004876,-0.00000064,0.00002435,-0.00003917,-0.00004719,0 .00007533,0.00001657,0.00001564,0.00000102,-0.00004972,-0.00000017,0.0 0002920|||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 13:41:21 2012.