Entering Link 1 = C:\G09W\l1.exe PID= 956. 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 12-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\bwc10\Desktop\module 3\allyl-chair-unfrozen-opti.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; ----------------------- allyl-chair-frozen-opti ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.4528 0.00976 -0.31191 H 1.81248 0.00093 -1.32598 C 1.07034 -1.21443 0.25363 H 1.37903 -2.13076 -0.21455 H 0.93502 -1.27647 1.31689 C 1.13107 1.20505 0.25189 H 1.38751 2.12931 -0.23039 H 0.90096 1.27455 1.29632 C -1.45276 0.00978 0.31193 H -1.81236 0.00094 1.32602 C -1.07038 -1.21442 -0.25364 H -1.37902 -2.13074 0.21458 H -0.93513 -1.27646 -1.31692 C -1.13106 1.20507 -0.2519 H -1.3875 2.12932 0.23038 H -0.90101 1.27455 -1.29634 The following ModRedundant input section has been read: B 6 14 D B 3 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) 1.4017 estimate D2E/DX2 ! ! R3 R(1,6) 1.3602 estimate D2E/DX2 ! ! R4 R(1,11) 2.8051 estimate D2E/DX2 ! ! R5 R(1,14) 2.8476 estimate D2E/DX2 ! ! R6 R(1,16) 2.8477 estimate D2E/DX2 ! ! R7 R(3,4) 1.0743 estimate D2E/DX2 ! ! R8 R(3,5) 1.0736 estimate D2E/DX2 ! ! R9 R(3,9) 2.805 estimate D2E/DX2 ! ! R10 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R11 R(3,12) 2.6154 estimate D2E/DX2 ! ! R12 R(3,13) 2.548 estimate D2E/DX2 ! ! R13 R(4,11) 2.6155 estimate D2E/DX2 ! ! R14 R(5,11) 2.5479 estimate D2E/DX2 ! ! R15 R(6,7) 1.0736 estimate D2E/DX2 ! ! R16 R(6,8) 1.0717 estimate D2E/DX2 ! ! R17 R(6,9) 2.8475 estimate D2E/DX2 ! ! R18 R(6,14) 2.3175 calc D2E/DXDY, step= 0.0026 ! ! R19 R(6,15) 2.6829 estimate D2E/DX2 ! ! R20 R(6,16) 2.5556 estimate D2E/DX2 ! ! R21 R(7,14) 2.6829 estimate D2E/DX2 ! ! R22 R(8,9) 2.8476 estimate D2E/DX2 ! ! R23 R(8,14) 2.5556 estimate D2E/DX2 ! ! R24 R(9,10) 1.076 estimate D2E/DX2 ! ! R25 R(9,11) 1.4017 estimate D2E/DX2 ! ! R26 R(9,14) 1.3602 estimate D2E/DX2 ! ! R27 R(11,12) 1.0743 estimate D2E/DX2 ! ! R28 R(11,13) 1.0736 estimate D2E/DX2 ! ! R29 R(14,15) 1.0736 estimate D2E/DX2 ! ! R30 R(14,16) 1.0717 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.6638 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.4847 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.462 estimate D2E/DX2 ! ! A4 A(2,1,14) 109.0639 estimate D2E/DX2 ! ! A5 A(2,1,16) 87.3719 estimate D2E/DX2 ! ! A6 A(3,1,6) 122.392 estimate D2E/DX2 ! ! A7 A(3,1,14) 96.3451 estimate D2E/DX2 ! ! A8 A(3,1,16) 107.5685 estimate D2E/DX2 ! ! A9 A(6,1,11) 99.3307 estimate D2E/DX2 ! ! A10 A(11,1,14) 50.695 estimate D2E/DX2 ! ! A11 A(11,1,16) 57.1464 estimate D2E/DX2 ! ! A12 A(1,3,4) 119.387 estimate D2E/DX2 ! ! A13 A(1,3,5) 118.9754 estimate D2E/DX2 ! ! A14 A(1,3,9) 82.6838 estimate D2E/DX2 ! ! A15 A(1,3,12) 123.7442 estimate D2E/DX2 ! ! A16 A(1,3,13) 89.2741 estimate D2E/DX2 ! ! A17 A(4,3,5) 114.74 estimate D2E/DX2 ! ! A18 A(4,3,9) 129.7751 estimate D2E/DX2 ! ! A19 A(4,3,12) 87.9233 estimate D2E/DX2 ! ! A20 A(4,3,13) 86.3755 estimate D2E/DX2 ! ! A21 A(5,3,9) 83.7577 estimate D2E/DX2 ! ! A22 A(5,3,12) 82.906 estimate D2E/DX2 ! ! A23 A(5,3,13) 120.6516 estimate D2E/DX2 ! ! A24 A(9,3,12) 46.4358 estimate D2E/DX2 ! ! A25 A(9,3,13) 46.8011 estimate D2E/DX2 ! ! A26 A(12,3,13) 40.9898 estimate D2E/DX2 ! ! A27 A(1,6,7) 120.919 estimate D2E/DX2 ! ! A28 A(1,6,8) 120.7779 estimate D2E/DX2 ! ! A29 A(1,6,9) 81.6336 estimate D2E/DX2 ! ! A30 A(1,6,15) 121.4307 estimate D2E/DX2 ! ! A31 A(7,6,8) 115.6733 estimate D2E/DX2 ! ! A32 A(7,6,9) 125.9859 estimate D2E/DX2 ! ! A33 A(7,6,15) 85.6444 estimate D2E/DX2 ! ! A34 A(7,6,16) 83.9369 estimate D2E/DX2 ! ! A35 A(8,6,15) 77.5213 estimate D2E/DX2 ! ! A36 A(8,6,16) 114.7021 estimate D2E/DX2 ! ! A37 A(9,6,15) 45.0058 estimate D2E/DX2 ! ! A38 A(9,6,16) 45.7879 estimate D2E/DX2 ! ! A39 A(15,6,16) 40.4772 estimate D2E/DX2 ! ! A40 A(3,9,6) 50.6958 estimate D2E/DX2 ! ! A41 A(3,9,8) 57.1482 estimate D2E/DX2 ! ! A42 A(3,9,10) 108.4582 estimate D2E/DX2 ! ! A43 A(3,9,14) 99.3325 estimate D2E/DX2 ! ! A44 A(6,9,10) 109.0602 estimate D2E/DX2 ! ! A45 A(6,9,11) 96.3475 estimate D2E/DX2 ! ! A46 A(8,9,10) 87.3678 estimate D2E/DX2 ! ! A47 A(8,9,11) 107.5722 estimate D2E/DX2 ! ! A48 A(10,9,11) 117.6633 estimate D2E/DX2 ! ! A49 A(10,9,14) 118.4848 estimate D2E/DX2 ! ! A50 A(11,9,14) 122.3924 estimate D2E/DX2 ! ! A51 A(1,11,4) 46.4349 estimate D2E/DX2 ! ! A52 A(1,11,5) 46.801 estimate D2E/DX2 ! ! A53 A(1,11,9) 82.6817 estimate D2E/DX2 ! ! A54 A(1,11,12) 129.7706 estimate D2E/DX2 ! ! A55 A(1,11,13) 83.7615 estimate D2E/DX2 ! ! A56 A(4,11,5) 40.9894 estimate D2E/DX2 ! ! A57 A(4,11,9) 123.7407 estimate D2E/DX2 ! ! A58 A(4,11,12) 87.9203 estimate D2E/DX2 ! ! A59 A(4,11,13) 82.9106 estimate D2E/DX2 ! ! A60 A(5,11,9) 89.2711 estimate D2E/DX2 ! ! A61 A(5,11,12) 86.371 estimate D2E/DX2 ! ! A62 A(5,11,13) 120.6562 estimate D2E/DX2 ! ! A63 A(9,11,12) 119.3869 estimate D2E/DX2 ! ! A64 A(9,11,13) 118.9753 estimate D2E/DX2 ! ! A65 A(12,11,13) 114.7416 estimate D2E/DX2 ! ! A66 A(1,14,7) 45.0055 estimate D2E/DX2 ! ! A67 A(1,14,8) 45.7879 estimate D2E/DX2 ! ! A68 A(1,14,9) 81.6321 estimate D2E/DX2 ! ! A69 A(1,14,15) 125.9857 estimate D2E/DX2 ! ! A70 A(7,14,8) 40.4777 estimate D2E/DX2 ! ! A71 A(7,14,9) 121.4288 estimate D2E/DX2 ! ! A72 A(7,14,15) 85.6446 estimate D2E/DX2 ! ! A73 A(7,14,16) 77.5243 estimate D2E/DX2 ! ! A74 A(8,14,15) 83.9368 estimate D2E/DX2 ! ! A75 A(8,14,16) 114.7058 estimate D2E/DX2 ! ! A76 A(9,14,15) 120.9191 estimate D2E/DX2 ! ! A77 A(9,14,16) 120.7775 estimate D2E/DX2 ! ! A78 A(15,14,16) 115.6731 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 16.0654 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 165.4812 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.8458 estimate D2E/DX2 ! ! D4 D(2,1,3,12) -92.973 estimate D2E/DX2 ! ! D5 D(2,1,3,13) -69.3636 estimate D2E/DX2 ! ! D6 D(6,1,3,4) -177.9399 estimate D2E/DX2 ! ! D7 D(6,1,3,5) -28.5241 estimate D2E/DX2 ! ! D8 D(6,1,3,9) 50.149 estimate D2E/DX2 ! ! D9 D(6,1,3,12) 73.0217 estimate D2E/DX2 ! ! D10 D(6,1,3,13) 96.6311 estimate D2E/DX2 ! ! D11 D(14,1,3,4) 131.4912 estimate D2E/DX2 ! ! D12 D(14,1,3,5) -79.093 estimate D2E/DX2 ! ! D13 D(14,1,3,9) -0.4199 estimate D2E/DX2 ! ! D14 D(14,1,3,12) 22.4528 estimate D2E/DX2 ! ! D15 D(14,1,3,13) 46.0622 estimate D2E/DX2 ! ! D16 D(16,1,3,4) 112.4769 estimate D2E/DX2 ! ! D17 D(16,1,3,5) -98.1073 estimate D2E/DX2 ! ! D18 D(16,1,3,9) -19.4343 estimate D2E/DX2 ! ! D19 D(16,1,3,12) 3.4385 estimate D2E/DX2 ! ! D20 D(16,1,3,13) 27.0479 estimate D2E/DX2 ! ! D21 D(2,1,6,7) -10.5885 estimate D2E/DX2 ! ! D22 D(2,1,6,8) -171.4123 estimate D2E/DX2 ! ! D23 D(2,1,6,9) 116.5827 estimate D2E/DX2 ! ! D24 D(2,1,6,15) 94.6171 estimate D2E/DX2 ! ! D25 D(3,1,6,7) -176.4736 estimate D2E/DX2 ! ! D26 D(3,1,6,8) 22.7027 estimate D2E/DX2 ! ! D27 D(3,1,6,9) -49.3023 estimate D2E/DX2 ! ! D28 D(3,1,6,15) -71.268 estimate D2E/DX2 ! ! D29 D(11,1,6,7) -127.6068 estimate D2E/DX2 ! ! D30 D(11,1,6,8) 71.5694 estimate D2E/DX2 ! ! D31 D(11,1,6,9) -0.4356 estimate D2E/DX2 ! ! D32 D(11,1,6,15) -22.4012 estimate D2E/DX2 ! ! D33 D(2,1,11,4) 83.0144 estimate D2E/DX2 ! ! D34 D(2,1,11,5) 140.6101 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.4778 estimate D2E/DX2 ! ! D36 D(2,1,11,12) 114.0572 estimate D2E/DX2 ! ! D37 D(2,1,11,13) -3.1226 estimate D2E/DX2 ! ! D38 D(6,1,11,4) -152.6251 estimate D2E/DX2 ! ! D39 D(6,1,11,5) -95.0294 estimate D2E/DX2 ! ! D40 D(6,1,11,9) 0.8827 estimate D2E/DX2 ! ! D41 D(6,1,11,12) -121.5823 estimate D2E/DX2 ! ! D42 D(6,1,11,13) 121.2379 estimate D2E/DX2 ! ! D43 D(14,1,11,4) -177.0986 estimate D2E/DX2 ! ! D44 D(14,1,11,5) -119.5029 estimate D2E/DX2 ! ! D45 D(14,1,11,9) -23.5908 estimate D2E/DX2 ! ! D46 D(14,1,11,12) -146.0558 estimate D2E/DX2 ! ! D47 D(14,1,11,13) 96.7643 estimate D2E/DX2 ! ! D48 D(16,1,11,4) 157.1631 estimate D2E/DX2 ! ! D49 D(16,1,11,5) -145.2412 estimate D2E/DX2 ! ! D50 D(16,1,11,9) -49.3291 estimate D2E/DX2 ! ! D51 D(16,1,11,12) -171.7941 estimate D2E/DX2 ! ! D52 D(16,1,11,13) 71.0261 estimate D2E/DX2 ! ! D53 D(2,1,14,7) -83.7743 estimate D2E/DX2 ! ! D54 D(2,1,14,8) -141.9042 estimate D2E/DX2 ! ! D55 D(2,1,14,9) 123.0549 estimate D2E/DX2 ! ! D56 D(2,1,14,15) -114.5993 estimate D2E/DX2 ! ! D57 D(3,1,14,7) 154.039 estimate D2E/DX2 ! ! D58 D(3,1,14,8) 95.9092 estimate D2E/DX2 ! ! D59 D(3,1,14,9) 0.8682 estimate D2E/DX2 ! ! D60 D(3,1,14,15) 123.2141 estimate D2E/DX2 ! ! D61 D(11,1,14,7) 177.5928 estimate D2E/DX2 ! ! D62 D(11,1,14,8) 119.463 estimate D2E/DX2 ! ! D63 D(11,1,14,9) 24.422 estimate D2E/DX2 ! ! D64 D(11,1,14,15) 146.7679 estimate D2E/DX2 ! ! D65 D(1,3,9,6) -23.5893 estimate D2E/DX2 ! ! D66 D(1,3,9,8) -49.3274 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.4745 estimate D2E/DX2 ! ! D68 D(1,3,9,14) 0.8855 estimate D2E/DX2 ! ! D69 D(4,3,9,6) -146.0579 estimate D2E/DX2 ! ! D70 D(4,3,9,8) -171.796 estimate D2E/DX2 ! ! D71 D(4,3,9,10) 114.0569 estimate D2E/DX2 ! ! D72 D(4,3,9,14) -121.5831 estimate D2E/DX2 ! ! D73 D(5,3,9,6) 96.7664 estimate D2E/DX2 ! ! D74 D(5,3,9,8) 71.0283 estimate D2E/DX2 ! ! D75 D(5,3,9,10) -3.1188 estimate D2E/DX2 ! ! D76 D(5,3,9,14) 121.2412 estimate D2E/DX2 ! ! D77 D(12,3,9,6) -177.0994 estimate D2E/DX2 ! ! D78 D(12,3,9,8) 157.1625 estimate D2E/DX2 ! ! D79 D(12,3,9,10) 83.0154 estimate D2E/DX2 ! ! D80 D(12,3,9,14) -152.6246 estimate D2E/DX2 ! ! D81 D(13,3,9,6) -119.5037 estimate D2E/DX2 ! ! D82 D(13,3,9,8) -145.2418 estimate D2E/DX2 ! ! D83 D(13,3,9,10) 140.6112 estimate D2E/DX2 ! ! D84 D(13,3,9,14) -95.0288 estimate D2E/DX2 ! ! D85 D(1,6,9,3) 24.4205 estimate D2E/DX2 ! ! D86 D(1,6,9,10) 123.0515 estimate D2E/DX2 ! ! D87 D(1,6,9,11) 0.8655 estimate D2E/DX2 ! ! D88 D(7,6,9,3) 146.7674 estimate D2E/DX2 ! ! D89 D(7,6,9,10) -114.6016 estimate D2E/DX2 ! ! D90 D(7,6,9,11) 123.2124 estimate D2E/DX2 ! ! D91 D(15,6,9,3) 177.5918 estimate D2E/DX2 ! ! D92 D(15,6,9,10) -83.7772 estimate D2E/DX2 ! ! D93 D(15,6,9,11) 154.0368 estimate D2E/DX2 ! ! D94 D(16,6,9,3) 119.4628 estimate D2E/DX2 ! ! D95 D(16,6,9,10) -141.9062 estimate D2E/DX2 ! ! D96 D(16,6,9,11) 95.9078 estimate D2E/DX2 ! ! D97 D(14,6,16,1) -114.8812 estimate D2E/DX2 ! ! D98 D(6,8,9,14) -56.8942 estimate D2E/DX2 ! ! D99 D(6,9,11,1) -0.4186 estimate D2E/DX2 ! ! D100 D(6,9,11,4) 22.4547 estimate D2E/DX2 ! ! D101 D(6,9,11,5) 46.0637 estimate D2E/DX2 ! ! D102 D(6,9,11,12) 131.4858 estimate D2E/DX2 ! ! D103 D(6,9,11,13) -79.095 estimate D2E/DX2 ! ! D104 D(8,9,11,1) -19.433 estimate D2E/DX2 ! ! D105 D(8,9,11,4) 3.4404 estimate D2E/DX2 ! ! D106 D(8,9,11,5) 27.0493 estimate D2E/DX2 ! ! D107 D(8,9,11,12) 112.4714 estimate D2E/DX2 ! ! D108 D(8,9,11,13) -98.1093 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -115.8414 estimate D2E/DX2 ! ! D110 D(10,9,11,4) -92.968 estimate D2E/DX2 ! ! D111 D(10,9,11,5) -69.359 estimate D2E/DX2 ! ! D112 D(10,9,11,12) 16.0631 estimate D2E/DX2 ! ! D113 D(10,9,11,13) 165.4823 estimate D2E/DX2 ! ! D114 D(14,9,11,1) 50.1537 estimate D2E/DX2 ! ! D115 D(14,9,11,4) 73.0271 estimate D2E/DX2 ! ! D116 D(14,9,11,5) 96.636 estimate D2E/DX2 ! ! D117 D(14,9,11,12) -177.9419 estimate D2E/DX2 ! ! D118 D(14,9,11,13) -28.5226 estimate D2E/DX2 ! ! D119 D(3,9,14,1) -0.437 estimate D2E/DX2 ! ! D120 D(3,9,14,7) -22.4025 estimate D2E/DX2 ! ! D121 D(3,9,14,15) -127.607 estimate D2E/DX2 ! ! D122 D(3,9,14,16) 71.5708 estimate D2E/DX2 ! ! D123 D(10,9,14,1) 116.5781 estimate D2E/DX2 ! ! D124 D(10,9,14,7) 94.6126 estimate D2E/DX2 ! ! D125 D(10,9,14,15) -10.5919 estimate D2E/DX2 ! ! D126 D(10,9,14,16) -171.4141 estimate D2E/DX2 ! ! D127 D(11,9,14,1) -49.3073 estimate D2E/DX2 ! ! D128 D(11,9,14,7) -71.2727 estimate D2E/DX2 ! ! D129 D(11,9,14,15) -176.4773 estimate D2E/DX2 ! ! D130 D(11,9,14,16) 22.7005 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 1.452798 0.009757 -0.311909 2 1 0 1.812476 0.000925 -1.325978 3 6 0 1.070339 -1.214426 0.253625 4 1 0 1.379033 -2.130757 -0.214546 5 1 0 0.935018 -1.276474 1.316893 6 6 0 1.131065 1.205051 0.251892 7 1 0 1.387514 2.129307 -0.230393 8 1 0 0.900964 1.274548 1.296320 9 6 0 -1.452762 0.009775 0.311925 10 1 0 -1.812357 0.000942 1.326024 11 6 0 -1.070378 -1.214415 -0.253640 12 1 0 -1.379024 -2.130737 0.214577 13 1 0 -0.935128 -1.276459 -1.316916 14 6 0 -1.131058 1.205065 -0.251897 15 1 0 -1.387501 2.129324 0.230384 16 1 0 -0.901014 1.274551 -1.296340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.401687 2.126732 0.000000 4 H 2.143997 2.442790 1.074308 0.000000 5 H 2.139038 3.063731 1.073639 1.808937 0.000000 6 C 1.360188 2.098550 2.420240 3.377376 2.707513 7 H 2.122121 2.431236 3.393438 4.260102 3.768049 8 H 2.119108 3.054409 2.703866 3.755978 2.551332 9 C 2.971775 3.653024 2.805014 3.588609 2.892385 10 H 3.652963 4.491384 3.307128 4.135513 3.029842 11 C 2.805069 3.307236 2.199997 2.615497 2.547948 12 H 3.588609 4.135573 2.615441 2.791241 2.701788 13 H 2.892504 3.030036 2.548008 2.701923 3.230232 14 C 2.847573 3.356784 3.309930 4.174884 3.589959 15 H 3.585240 4.146348 4.149962 5.099016 4.263104 16 H 2.847673 2.997671 3.533218 4.238516 4.087509 6 7 8 9 10 6 C 0.000000 7 H 1.073599 0.000000 8 H 1.071730 1.816094 0.000000 9 C 2.847534 3.585205 2.847580 0.000000 10 H 3.356690 4.146269 2.997510 1.076003 0.000000 11 C 3.309944 4.149970 3.533200 1.401686 2.126726 12 H 4.174856 5.098991 4.238452 2.143993 2.442775 13 H 3.590014 4.263149 4.087527 2.139034 3.063726 14 C 2.317543 2.682888 2.555566 1.360186 2.098551 15 H 2.682894 2.813010 2.665321 2.122121 2.431242 16 H 2.555621 2.665373 3.157374 2.119104 3.054410 11 12 13 14 15 11 C 0.000000 12 H 1.074307 0.000000 13 H 1.073638 1.808951 0.000000 14 C 2.420241 3.377375 2.707511 0.000000 15 H 3.393440 4.260099 3.768041 1.073598 0.000000 16 H 2.703860 3.755975 2.551321 1.071732 1.816093 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 -1.452798 -0.009757 -0.311909 2 1 0 -1.812476 -0.000925 -1.325978 3 6 0 -1.070339 1.214426 0.253625 4 1 0 -1.379033 2.130757 -0.214546 5 1 0 -0.935018 1.276474 1.316893 6 6 0 -1.131065 -1.205051 0.251892 7 1 0 -1.387514 -2.129307 -0.230393 8 1 0 -0.900964 -1.274548 1.296320 9 6 0 1.452762 -0.009775 0.311925 10 1 0 1.812357 -0.000942 1.326024 11 6 0 1.070378 1.214415 -0.253640 12 1 0 1.379024 2.130737 0.214577 13 1 0 0.935128 1.276459 -1.316916 14 6 0 1.131058 -1.205065 -0.251897 15 1 0 1.387501 -2.129324 0.230384 16 1 0 0.901014 -1.274551 -1.296340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483173 3.5436640 2.2795765 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 226.2970854439 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) = -231.614024621 A.U. after 12 cycles Convg = 0.3487D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17466 -11.17397 -11.16567 -11.16485 -11.15423 Alpha occ. eigenvalues -- -11.15420 -1.08639 -1.04140 -0.93636 -0.88140 Alpha occ. eigenvalues -- -0.75649 -0.74708 -0.65254 -0.63828 -0.60218 Alpha occ. eigenvalues -- -0.58051 -0.52979 -0.51576 -0.50190 -0.49428 Alpha occ. eigenvalues -- -0.47749 -0.31038 -0.29313 Alpha virt. eigenvalues -- 0.14674 0.17623 0.28231 0.28801 0.31423 Alpha virt. eigenvalues -- 0.31459 0.32672 0.32951 0.37621 0.38235 Alpha virt. eigenvalues -- 0.38694 0.38787 0.41605 0.53912 0.53965 Alpha virt. eigenvalues -- 0.58485 0.58962 0.87037 0.87501 0.89092 Alpha virt. eigenvalues -- 0.93207 0.98433 1.00442 1.05189 1.06792 Alpha virt. eigenvalues -- 1.06891 1.07985 1.11443 1.13545 1.17360 Alpha virt. eigenvalues -- 1.23557 1.29919 1.30576 1.31857 1.34126 Alpha virt. eigenvalues -- 1.34871 1.38037 1.40228 1.40708 1.43358 Alpha virt. eigenvalues -- 1.46118 1.51509 1.60541 1.63486 1.66571 Alpha virt. eigenvalues -- 1.75553 1.84490 1.96064 2.21279 2.25207 Alpha virt. eigenvalues -- 2.61941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266817 0.405256 0.405625 -0.045550 -0.051581 0.474169 2 H 0.405256 0.462705 -0.039639 -0.002064 0.002137 -0.041310 3 C 0.405625 -0.039639 5.288317 0.388282 0.394363 -0.103490 4 H -0.045550 -0.002064 0.388282 0.474332 -0.023852 0.003043 5 H -0.051581 0.002137 0.394363 -0.023852 0.472945 0.000812 6 C 0.474169 -0.041310 -0.103490 0.003043 0.000812 5.285365 7 H -0.047551 -0.002100 0.002890 -0.000056 -0.000012 0.391742 8 H -0.052431 0.002200 0.000269 -0.000007 0.001792 0.399441 9 C -0.033059 0.000023 -0.034828 0.000481 -0.002639 -0.027771 10 H 0.000023 0.000003 0.000261 -0.000006 0.000215 0.000006 11 C -0.034822 0.000261 0.143357 -0.007959 -0.011247 -0.015315 12 H 0.000481 -0.000006 -0.007961 0.000045 -0.000130 0.000115 13 H -0.002638 0.000215 -0.011244 -0.000130 0.000448 0.000290 14 C -0.027768 0.000006 -0.015315 0.000115 0.000290 0.051393 15 H 0.000352 -0.000004 0.000081 0.000000 -0.000003 -0.003287 16 H -0.003286 0.000238 0.000248 -0.000004 0.000004 -0.008109 7 8 9 10 11 12 1 C -0.047551 -0.052431 -0.033059 0.000023 -0.034822 0.000481 2 H -0.002100 0.002200 0.000023 0.000003 0.000261 -0.000006 3 C 0.002890 0.000269 -0.034828 0.000261 0.143357 -0.007961 4 H -0.000056 -0.000007 0.000481 -0.000006 -0.007959 0.000045 5 H -0.000012 0.001792 -0.002639 0.000215 -0.011247 -0.000130 6 C 0.391742 0.399441 -0.027771 0.000006 -0.015315 0.000115 7 H 0.468633 -0.023200 0.000352 -0.000004 0.000081 0.000000 8 H -0.023200 0.464911 -0.003288 0.000238 0.000248 -0.000004 9 C 0.000352 -0.003288 5.266826 0.405256 0.405624 -0.045552 10 H -0.000004 0.000238 0.405256 0.462706 -0.039640 -0.002064 11 C 0.000081 0.000248 0.405624 -0.039640 5.288318 0.388282 12 H 0.000000 -0.000004 -0.045552 -0.002064 0.388282 0.474328 13 H -0.000003 0.000004 -0.051581 0.002137 0.394364 -0.023850 14 C -0.003287 -0.008111 0.474169 -0.041310 -0.103490 0.003043 15 H -0.000043 -0.000189 -0.047551 -0.002100 0.002890 -0.000056 16 H -0.000189 0.000407 -0.052432 0.002200 0.000269 -0.000007 13 14 15 16 1 C -0.002638 -0.027768 0.000352 -0.003286 2 H 0.000215 0.000006 -0.000004 0.000238 3 C -0.011244 -0.015315 0.000081 0.000248 4 H -0.000130 0.000115 0.000000 -0.000004 5 H 0.000448 0.000290 -0.000003 0.000004 6 C 0.000290 0.051393 -0.003287 -0.008109 7 H -0.000003 -0.003287 -0.000043 -0.000189 8 H 0.000004 -0.008111 -0.000189 0.000407 9 C -0.051581 0.474169 -0.047551 -0.052432 10 H 0.002137 -0.041310 -0.002100 0.002200 11 C 0.394364 -0.103490 0.002890 0.000269 12 H -0.023850 0.003043 -0.000056 -0.000007 13 H 0.472937 0.000811 -0.000012 0.001792 14 C 0.000811 5.285366 0.391742 0.399440 15 H -0.000012 0.391742 0.468633 -0.023200 16 H 0.001792 0.399440 -0.023200 0.464911 Mulliken atomic charges: 1 1 C -0.254036 2 H 0.212080 3 C -0.411215 4 H 0.213331 5 H 0.216459 6 C -0.407090 7 H 0.212748 8 H 0.217721 9 C -0.254029 10 H 0.212080 11 C -0.411219 12 H 0.213335 13 H 0.216461 14 C -0.407092 15 H 0.212748 16 H 0.217719 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041955 3 C 0.018575 6 C 0.023378 9 C -0.041949 11 C 0.018577 14 C 0.023375 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 604.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0086 Z= 0.0000 Tot= 0.0086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7884 YY= -35.6701 ZZ= -36.5662 XY= 0.0000 XZ= 1.9025 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1135 YY= 3.0048 ZZ= 2.1087 XY= 0.0000 XZ= 1.9025 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.8566 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.9768 XXZ= -0.0008 XZZ= 0.0004 YZZ= -0.0605 YYZ= 0.0001 XYZ= -0.2265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.6777 YYYY= -308.4773 ZZZZ= -87.2610 XXXY= -0.0002 XXXZ= 13.9220 YYYX= -0.0004 YYYZ= 0.0004 ZZZX= 2.6436 ZZZY= 0.0000 XXYY= -118.3031 XXZZ= -80.7465 YYZZ= -68.8636 XXYZ= 0.0000 YYXZ= 4.1696 ZZXY= 0.0002 N-N= 2.262970854439D+02 E-N=-9.908380799781D+02 KE= 2.310817649112D+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 -0.000033677 0.000002546 -0.000023908 2 1 -0.000005708 -0.000003866 0.000001740 3 6 -0.028219259 -0.000016602 -0.006669525 4 1 -0.000024037 0.000002075 -0.000011737 5 1 -0.000019673 0.000014641 -0.000008248 6 6 -0.000253830 0.000008056 -0.000039522 7 1 -0.000002673 0.000003040 0.000005864 8 1 0.000002436 -0.000009224 0.000006706 9 6 0.000028002 0.000001478 0.000023389 10 1 0.000004638 -0.000003053 -0.000002236 11 6 0.028225354 -0.000014104 0.006673059 12 1 0.000021183 0.000001323 0.000009383 13 1 0.000021241 0.000012923 0.000007948 14 6 0.000252536 0.000006831 0.000037443 15 1 0.000004685 0.000003273 -0.000004419 16 1 -0.000001219 -0.000009336 -0.000005939 ------------------------------------------------------------------- Cartesian Forces: Max 0.028225354 RMS 0.005919859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006052434 RMS 0.000859394 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007094 RMS(Int)= 0.00028835 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452722 0.009782 -0.311939 2 1 0 1.812412 0.000946 -1.326004 3 6 0 1.070064 -1.214466 0.253591 4 1 0 1.378916 -2.130890 -0.214618 5 1 0 0.934858 -1.276510 1.316950 6 6 0 1.131062 1.205105 0.251892 7 1 0 1.387532 2.129360 -0.230384 8 1 0 0.900974 1.274604 1.296342 9 6 0 -1.452686 0.009800 0.311955 10 1 0 -1.812293 0.000963 1.326050 11 6 0 -1.070102 -1.214455 -0.253607 12 1 0 -1.378907 -2.130870 0.214648 13 1 0 -0.934968 -1.276495 -1.316974 14 6 0 -1.131055 1.205120 -0.251896 15 1 0 -1.387519 2.129378 0.230375 16 1 0 -0.901024 1.274604 -1.296361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.401797 2.126835 0.000000 4 H 2.144154 2.442913 1.074450 0.000000 5 H 2.139161 3.063854 1.073714 1.809103 0.000000 6 C 1.360208 2.098568 2.420340 3.377562 2.707630 7 H 2.122147 2.431265 3.393551 4.260288 3.768170 8 H 2.119143 3.054443 2.703958 3.756170 2.551422 9 C 2.971639 3.652923 2.804728 3.588566 2.892227 10 H 3.652863 4.491310 3.306873 4.135488 3.029663 11 C 2.804782 3.306981 2.199446 2.615161 2.547620 12 H 3.588566 4.135549 2.615104 2.791031 2.701575 13 H 2.892346 3.029857 2.547680 2.701710 3.230140 14 C 2.847515 3.356746 3.309809 4.174962 3.589954 15 H 3.585214 4.146335 4.149884 5.099124 4.263116 16 H 2.847628 2.997636 3.533130 4.238595 4.087548 6 7 8 9 10 6 C 0.000000 7 H 1.073598 0.000000 8 H 1.071750 1.816105 0.000000 9 C 2.847475 3.585178 2.847536 0.000000 10 H 3.356652 4.146256 2.997475 1.076003 0.000000 11 C 3.309822 4.149892 3.533114 1.401795 2.126828 12 H 4.174932 5.099097 4.238534 2.144151 2.442897 13 H 3.590008 4.263160 4.087567 2.139158 3.063849 14 C 2.317537 2.682902 2.555584 1.360207 2.098569 15 H 2.682908 2.813042 2.665356 2.122148 2.431273 16 H 2.555639 2.665409 3.157420 2.119137 3.054441 11 12 13 14 15 11 C 0.000000 12 H 1.074449 0.000000 13 H 1.073713 1.809117 0.000000 14 C 2.420343 3.377562 2.707629 0.000000 15 H 3.393554 4.260286 3.768164 1.073597 0.000000 16 H 2.703949 3.756165 2.551409 1.071751 1.816105 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 -1.452722 -0.009775 -0.311939 2 1 0 -1.812412 -0.000939 -1.326004 3 6 0 -1.070065 1.214473 0.253591 4 1 0 -1.378918 2.130897 -0.214618 5 1 0 -0.934859 1.276518 1.316950 6 6 0 -1.131060 -1.205097 0.251891 7 1 0 -1.387529 -2.129352 -0.230384 8 1 0 -0.900972 -1.274596 1.296342 9 6 0 1.452686 -0.009790 0.311955 10 1 0 1.812293 -0.000952 1.326049 11 6 0 1.070101 1.214465 -0.253607 12 1 0 1.378904 2.130881 0.214648 13 1 0 0.934966 1.276505 -1.316974 14 6 0 1.131057 -1.205110 -0.251896 15 1 0 1.387522 -2.129367 0.230375 16 1 0 0.901026 -1.274594 -1.296361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5479795 3.5441749 2.2797176 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 226.2971302060 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) = -231.614054860 A.U. after 8 cycles Convg = 0.3042D-08 -V/T = 2.0023 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 -0.000045353 0.000048692 0.000017539 2 1 -0.000007125 -0.000006840 0.000003088 3 6 -0.028238145 -0.000074668 -0.006685336 4 1 -0.000051593 0.000089306 0.000037424 5 1 -0.000002599 0.000015705 -0.000061381 6 6 -0.000190445 -0.000062655 -0.000044756 7 1 -0.000004088 0.000002198 0.000002310 8 1 -0.000002796 -0.000011014 -0.000010243 9 6 0.000039692 0.000048427 -0.000018045 10 1 0.000006055 -0.000006091 -0.000003555 11 6 0.028244244 -0.000071931 0.006688822 12 1 0.000048714 0.000088574 -0.000039766 13 1 0.000004170 0.000013981 0.000061107 14 6 0.000189135 -0.000065748 0.000042979 15 1 0.000006016 0.000002677 -0.000000821 16 1 0.000004117 -0.000010612 0.000010633 ------------------------------------------------------------------- Cartesian Forces: Max 0.028244244 RMS 0.005924351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006042832 RMS 0.000858032 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007117 RMS(Int)= 0.00028754 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452723 0.009717 -0.311936 2 1 0 1.812407 0.000891 -1.326003 3 6 0 1.070336 -1.214489 0.253627 4 1 0 1.379052 -2.130817 -0.214534 5 1 0 0.935012 -1.276542 1.316903 6 6 0 1.130780 1.205087 0.251876 7 1 0 1.387409 2.129429 -0.230453 8 1 0 0.900848 1.274653 1.296397 9 6 0 -1.452686 0.009736 0.311952 10 1 0 -1.812286 0.000909 1.326049 11 6 0 -1.070374 -1.214477 -0.253644 12 1 0 -1.379042 -2.130796 0.214563 13 1 0 -0.935121 -1.276525 -1.316928 14 6 0 -1.130774 1.205109 -0.251877 15 1 0 -1.387395 2.129453 0.230446 16 1 0 -0.900905 1.274639 -1.296416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.401699 2.126747 0.000000 4 H 2.144014 2.442813 1.074308 0.000000 5 H 2.139066 3.063757 1.073647 1.808938 0.000000 6 C 1.360310 2.098668 2.420331 3.377489 2.707598 7 H 2.122283 2.431363 3.393620 4.260284 3.768237 8 H 2.119285 3.054569 2.704057 3.756171 2.551506 9 C 2.971639 3.652917 2.804953 3.588578 2.892324 10 H 3.652856 4.491300 3.307081 4.135491 3.029786 11 C 2.805007 3.307189 2.199991 2.615510 2.547948 12 H 3.588578 4.135551 2.615453 2.791273 2.701805 13 H 2.892443 3.029981 2.548009 2.701940 3.230241 14 C 2.847284 3.356516 3.309814 4.174808 3.589865 15 H 3.585210 4.146328 4.150051 5.099130 4.263186 16 H 2.847594 2.997560 3.533296 4.238608 4.087609 6 7 8 9 10 6 C 0.000000 7 H 1.073736 0.000000 8 H 1.071789 1.816220 0.000000 9 C 2.847238 3.585170 2.847502 0.000000 10 H 3.356416 4.146245 2.997399 1.076003 0.000000 11 C 3.309821 4.150053 3.533286 1.401699 2.126741 12 H 4.174771 5.099099 4.238555 2.144012 2.442800 13 H 3.589915 4.263226 4.087635 2.139063 3.063753 14 C 2.316979 2.682550 2.555284 1.360312 2.098668 15 H 2.682558 2.812822 2.665143 2.122288 2.431374 16 H 2.555346 2.665206 3.157371 2.119266 3.054559 11 12 13 14 15 11 C 0.000000 12 H 1.074307 0.000000 13 H 1.073646 1.808952 0.000000 14 C 2.420340 3.377494 2.707604 0.000000 15 H 3.393628 4.260287 3.768236 1.073732 0.000000 16 H 2.704032 3.756149 2.551475 1.071791 1.816229 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 -1.452723 -0.009741 -0.311937 2 1 0 -1.812406 -0.000918 -1.326004 3 6 0 -1.070344 1.214467 0.253627 4 1 0 -1.379067 2.130793 -0.214535 5 1 0 -0.935021 1.276522 1.316902 6 6 0 -1.130771 -1.205108 0.251876 7 1 0 -1.387393 -2.129453 -0.230454 8 1 0 -0.900838 -1.274673 1.296397 9 6 0 1.452686 -0.009738 0.311952 10 1 0 1.812286 -0.000908 1.326049 11 6 0 1.070365 1.214472 -0.253644 12 1 0 1.379026 2.130793 0.214562 13 1 0 0.935112 1.276518 -1.316928 14 6 0 1.130783 -1.205114 -0.251878 15 1 0 1.387411 -2.129456 0.230446 16 1 0 0.900915 -1.274645 -1.296417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5479376 3.5441979 2.2797211 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 226.2966531921 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) = -231.614025202 A.U. after 8 cycles Convg = 0.5528D-08 -V/T = 2.0023 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 -0.000055588 -0.000007358 0.000038503 2 1 -0.000007653 0.000000943 0.000004036 3 6 -0.028146571 0.000047131 -0.006678836 4 1 -0.000027661 0.000002477 -0.000016077 5 1 -0.000026608 0.000016851 -0.000016583 6 6 -0.000249311 0.000043205 -0.000082621 7 1 -0.000030550 -0.000082701 0.000050741 8 1 0.000017519 -0.000019552 -0.000035756 9 6 0.000049657 -0.000005146 -0.000037792 10 1 0.000006619 0.000001200 -0.000004253 11 6 0.028152607 0.000051145 0.006682166 12 1 0.000024689 0.000001876 0.000013809 13 1 0.000028155 0.000015116 0.000016362 14 6 0.000248427 0.000031920 0.000078512 15 1 0.000032127 -0.000080901 -0.000049161 16 1 -0.000015858 -0.000016208 0.000036950 ------------------------------------------------------------------- Cartesian Forces: Max 0.028152607 RMS 0.005905927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006033176 RMS 0.000856716 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 --- -0.01908 0.00425 0.01498 0.01952 0.02574 Eigenvalues --- 0.02672 0.03363 0.03842 0.03891 0.03936 Eigenvalues --- 0.04203 0.04260 0.04437 0.04882 0.05003 Eigenvalues --- 0.05337 0.05375 0.05892 0.06063 0.06133 Eigenvalues --- 0.06360 0.06844 0.06990 0.07577 0.07877 Eigenvalues --- 0.09878 0.10149 0.12401 0.25885 0.26187 Eigenvalues --- 0.26356 0.27471 0.27911 0.29140 0.29521 Eigenvalues --- 0.29883 0.31018 0.33199 0.36478 0.36482 Eigenvalues --- 0.36746 0.37019 Eigenvectors required to have negative eigenvalues: R10 R18 R13 R11 R21 1 0.33719 -0.29083 0.25436 0.25418 -0.22326 R19 R12 R14 R23 R20 1 -0.22275 0.19763 0.19746 -0.14706 -0.14436 RFO step: Lambda0=4.073413933D-03 Lambda=-6.52416575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.00885663 RMS(Int)= 0.00018169 Iteration 2 RMS(Cart)= 0.00010923 RMS(Int)= 0.00013077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00119 -0.00119 2.03216 R2 2.64881 0.00120 0.00000 -0.01265 -0.01273 2.63607 R3 2.57038 0.00024 0.00000 0.01229 0.01219 2.58257 R4 5.30081 -0.00315 0.00000 -0.04190 -0.04183 5.25898 R5 5.38113 -0.00067 0.00000 -0.08674 -0.08672 5.29442 R6 5.38132 -0.00050 0.00000 -0.02865 -0.02869 5.35263 R7 2.03015 0.00155 0.00000 0.00075 0.00075 2.03090 R8 2.02888 0.00082 0.00000 0.00039 0.00034 2.02923 R9 5.30071 -0.00315 0.00000 -0.04189 -0.04182 5.25889 R10 4.15739 -0.00605 0.00000 -0.03068 -0.03065 4.12674 R11 4.94247 -0.00370 0.00000 -0.01949 -0.01950 4.92296 R12 4.81504 -0.00361 0.00000 -0.02647 -0.02644 4.78860 R13 4.94257 -0.00370 0.00000 -0.01939 -0.01940 4.92317 R14 4.81492 -0.00361 0.00000 -0.02657 -0.02654 4.78839 R15 2.02881 0.00001 0.00000 0.00028 0.00021 2.02902 R16 2.02528 0.00021 0.00000 0.00046 0.00058 2.02586 R17 5.38106 -0.00068 0.00000 -0.08757 -0.08756 5.29350 R18 4.37952 -0.00012 0.00000 -0.14551 -0.14557 4.23395 R19 5.06993 0.00012 0.00000 -0.10685 -0.10676 4.96317 R20 4.82942 0.00017 0.00000 -0.07553 -0.07557 4.75386 R21 5.06992 0.00011 0.00000 -0.10708 -0.10699 4.96293 R22 5.38115 -0.00049 0.00000 -0.02986 -0.02991 5.35124 R23 4.82932 0.00017 0.00000 -0.07693 -0.07700 4.75232 R24 2.03335 0.00000 0.00000 -0.00109 -0.00109 2.03226 R25 2.64880 0.00120 0.00000 -0.01282 -0.01290 2.63590 R26 2.57038 0.00025 0.00000 0.01241 0.01232 2.58269 R27 2.03015 0.00155 0.00000 0.00073 0.00074 2.03088 R28 2.02888 0.00082 0.00000 0.00043 0.00038 2.02926 R29 2.02881 0.00001 0.00000 0.00020 0.00012 2.02892 R30 2.02528 0.00021 0.00000 0.00047 0.00061 2.02589 A1 2.05362 0.00004 0.00000 0.00288 0.00283 2.05646 A2 2.06795 0.00000 0.00000 -0.00214 -0.00217 2.06578 A3 1.89302 0.00012 0.00000 0.00223 0.00220 1.89522 A4 1.90352 0.00012 0.00000 0.00026 0.00019 1.90372 A5 1.52493 0.00004 0.00000 -0.00399 -0.00395 1.52098 A6 2.13614 -0.00012 0.00000 -0.00417 -0.00421 2.13193 A7 1.68154 -0.00060 0.00000 0.00993 0.00996 1.69150 A8 1.87742 -0.00062 0.00000 0.00997 0.00988 1.88730 A9 1.73365 0.00065 0.00000 -0.01490 -0.01491 1.71874 A10 0.88479 0.00057 0.00000 0.01038 0.01043 0.89522 A11 0.99739 0.00058 0.00000 0.00861 0.00853 1.00592 A12 2.08370 -0.00054 0.00000 -0.00108 -0.00101 2.08269 A13 2.07651 -0.00035 0.00000 0.00042 0.00035 2.07686 A14 1.44310 0.00034 0.00000 -0.00414 -0.00414 1.43896 A15 2.15974 0.00128 0.00000 -0.00199 -0.00196 2.15778 A16 1.55813 0.00036 0.00000 -0.00465 -0.00461 1.55352 A17 2.00259 -0.00017 0.00000 -0.00028 -0.00029 2.00230 A18 2.26500 0.00110 0.00000 0.00698 0.00694 2.27195 A19 1.53455 0.00029 0.00000 0.00412 0.00408 1.53863 A20 1.50754 0.00023 0.00000 0.00314 0.00312 1.51066 A21 1.46185 0.00049 0.00000 -0.00067 -0.00064 1.46120 A22 1.44698 0.00042 0.00000 -0.00023 -0.00021 1.44677 A23 2.10577 0.00133 0.00000 0.00326 0.00327 2.10903 A24 0.81046 0.00094 0.00000 0.00288 0.00288 0.81334 A25 0.81683 0.00086 0.00000 0.00391 0.00388 0.82071 A26 0.71541 0.00096 0.00000 0.00362 0.00363 0.71903 A27 2.11043 0.00008 0.00000 -0.01091 -0.01140 2.09904 A28 2.10797 0.00001 0.00000 -0.00096 -0.00167 2.10630 A29 1.42478 -0.00040 0.00000 0.00921 0.00915 1.43393 A30 2.11937 -0.00035 0.00000 0.02467 0.02473 2.14410 A31 2.01888 -0.00005 0.00000 -0.00783 -0.00872 2.01016 A32 2.19887 0.00027 0.00000 0.02518 0.02535 2.22422 A33 1.49478 0.00011 0.00000 0.01237 0.01238 1.50716 A34 1.46498 0.00012 0.00000 0.00735 0.00737 1.47234 A35 1.35300 0.00012 0.00000 0.02074 0.02064 1.37364 A36 2.00193 0.00014 0.00000 0.03649 0.03646 2.03839 A37 0.78550 0.00012 0.00000 0.01499 0.01512 0.80062 A38 0.79915 0.00014 0.00000 0.01580 0.01589 0.81504 A39 0.70646 0.00001 0.00000 0.01257 0.01258 0.71904 A40 0.88481 0.00056 0.00000 0.01045 0.01050 0.89531 A41 0.99742 0.00058 0.00000 0.00916 0.00911 1.00653 A42 1.89295 0.00012 0.00000 0.00203 0.00200 1.89496 A43 1.73368 0.00066 0.00000 -0.01455 -0.01455 1.71913 A44 1.90346 0.00012 0.00000 0.00019 0.00014 1.90359 A45 1.68158 -0.00060 0.00000 0.00993 0.00996 1.69154 A46 1.52486 0.00003 0.00000 -0.00411 -0.00408 1.52078 A47 1.87749 -0.00061 0.00000 0.01050 0.01042 1.88791 A48 2.05361 0.00004 0.00000 0.00281 0.00277 2.05638 A49 2.06795 0.00000 0.00000 -0.00207 -0.00210 2.06585 A50 2.13615 -0.00012 0.00000 -0.00412 -0.00416 2.13199 A51 0.81044 0.00094 0.00000 0.00293 0.00294 0.81338 A52 0.81683 0.00086 0.00000 0.00391 0.00389 0.82072 A53 1.44307 0.00034 0.00000 -0.00411 -0.00411 1.43896 A54 2.26492 0.00110 0.00000 0.00697 0.00693 2.27185 A55 1.46191 0.00049 0.00000 -0.00059 -0.00057 1.46135 A56 0.71540 0.00096 0.00000 0.00361 0.00362 0.71902 A57 2.15968 0.00128 0.00000 -0.00194 -0.00191 2.15777 A58 1.53450 0.00029 0.00000 0.00407 0.00403 1.53853 A59 1.44706 0.00042 0.00000 -0.00018 -0.00017 1.44690 A60 1.55807 0.00036 0.00000 -0.00465 -0.00460 1.55347 A61 1.50746 0.00023 0.00000 0.00309 0.00307 1.51053 A62 2.10585 0.00133 0.00000 0.00330 0.00331 2.10916 A63 2.08370 -0.00054 0.00000 -0.00120 -0.00113 2.08257 A64 2.07651 -0.00035 0.00000 0.00051 0.00044 2.07695 A65 2.00262 -0.00017 0.00000 -0.00027 -0.00029 2.00233 A66 0.78549 0.00012 0.00000 0.01492 0.01504 0.80054 A67 0.79915 0.00015 0.00000 0.01606 0.01617 0.81532 A68 1.42475 -0.00041 0.00000 0.00889 0.00883 1.43358 A69 2.19886 0.00027 0.00000 0.02519 0.02536 2.22422 A70 0.70647 0.00001 0.00000 0.01243 0.01244 0.71891 A71 2.11933 -0.00036 0.00000 0.02428 0.02434 2.14367 A72 1.49478 0.00012 0.00000 0.01249 0.01251 1.50729 A73 1.35305 0.00012 0.00000 0.02184 0.02179 1.37485 A74 1.46497 0.00011 0.00000 0.00698 0.00699 1.47196 A75 2.00199 0.00014 0.00000 0.03737 0.03740 2.03939 A76 2.11044 0.00008 0.00000 -0.01092 -0.01139 2.09905 A77 2.10797 -0.00002 0.00000 -0.00219 -0.00296 2.10500 A78 2.01888 -0.00003 0.00000 -0.00674 -0.00762 2.01126 D1 0.28039 0.00138 0.00000 0.00179 0.00182 0.28221 D2 2.88819 -0.00083 0.00000 -0.00021 -0.00021 2.88799 D3 -2.02189 0.00003 0.00000 -0.00354 -0.00349 -2.02538 D4 -1.62269 0.00038 0.00000 -0.00159 -0.00160 -1.62429 D5 -1.21062 0.00088 0.00000 0.00075 0.00078 -1.20985 D6 -3.10564 0.00101 0.00000 -0.01462 -0.01460 -3.12023 D7 -0.49784 -0.00120 0.00000 -0.01663 -0.01662 -0.51446 D8 0.87526 -0.00034 0.00000 -0.01995 -0.01991 0.85536 D9 1.27447 0.00001 0.00000 -0.01801 -0.01802 1.25645 D10 1.68653 0.00051 0.00000 -0.01566 -0.01564 1.67089 D11 2.29495 0.00115 0.00000 0.00946 0.00950 2.30445 D12 -1.38043 -0.00105 0.00000 0.00745 0.00747 -1.37296 D13 -0.00733 -0.00020 0.00000 0.00413 0.00419 -0.00314 D14 0.39188 0.00016 0.00000 0.00607 0.00608 0.39795 D15 0.80394 0.00066 0.00000 0.00842 0.00845 0.81239 D16 1.96309 0.00109 0.00000 0.00375 0.00379 1.96688 D17 -1.71230 -0.00112 0.00000 0.00175 0.00176 -1.71053 D18 -0.33919 -0.00026 0.00000 -0.00158 -0.00152 -0.34071 D19 0.06001 0.00009 0.00000 0.00036 0.00037 0.06038 D20 0.47207 0.00059 0.00000 0.00271 0.00275 0.47482 D21 -0.18480 0.00030 0.00000 -0.03713 -0.03692 -0.22173 D22 -2.99171 0.00017 0.00000 0.03389 0.03390 -2.95781 D23 2.03475 0.00039 0.00000 -0.00405 -0.00398 2.03077 D24 1.65138 0.00024 0.00000 -0.00895 -0.00900 1.64238 D25 -3.08004 0.00067 0.00000 -0.02125 -0.02109 -3.10114 D26 0.39624 0.00054 0.00000 0.04977 0.04973 0.44597 D27 -0.86049 0.00076 0.00000 0.01183 0.01185 -0.84864 D28 -1.24386 0.00061 0.00000 0.00693 0.00683 -1.23703 D29 -2.22716 -0.00030 0.00000 -0.02856 -0.02843 -2.25558 D30 1.24912 -0.00042 0.00000 0.04246 0.04240 1.29152 D31 -0.00760 -0.00021 0.00000 0.00452 0.00451 -0.00309 D32 -0.39098 -0.00036 0.00000 -0.00038 -0.00050 -0.39148 D33 1.44887 -0.00042 0.00000 0.00154 0.00153 1.45041 D34 2.45411 0.00005 0.00000 0.00329 0.00329 2.45740 D35 -2.15509 0.00003 0.00000 -0.00012 -0.00005 -2.15515 D36 1.99067 0.00004 0.00000 0.00259 0.00261 1.99328 D37 -0.05450 -0.00050 0.00000 0.00136 0.00136 -0.05314 D38 -2.66381 -0.00003 0.00000 -0.00763 -0.00762 -2.67143 D39 -1.65858 0.00044 0.00000 -0.00589 -0.00586 -1.66444 D40 0.01541 0.00042 0.00000 -0.00930 -0.00921 0.00620 D41 -2.12201 0.00043 0.00000 -0.00659 -0.00655 -2.12856 D42 2.11600 -0.00011 0.00000 -0.00782 -0.00779 2.10821 D43 -3.09095 -0.00025 0.00000 0.00219 0.00218 -3.08878 D44 -2.08572 0.00022 0.00000 0.00394 0.00394 -2.08178 D45 -0.41174 0.00020 0.00000 0.00053 0.00059 -0.41115 D46 -2.54915 0.00021 0.00000 0.00324 0.00325 -2.54591 D47 1.68886 -0.00033 0.00000 0.00201 0.00200 1.69086 D48 2.74301 -0.00016 0.00000 -0.00080 -0.00075 2.74227 D49 -2.53494 0.00031 0.00000 0.00095 0.00102 -2.53392 D50 -0.86096 0.00029 0.00000 -0.00246 -0.00233 -0.86329 D51 -2.99837 0.00030 0.00000 0.00025 0.00033 -2.99805 D52 1.23964 -0.00024 0.00000 -0.00098 -0.00092 1.23872 D53 -1.46214 -0.00003 0.00000 0.00827 0.00826 -1.45388 D54 -2.47670 0.00010 0.00000 0.00654 0.00655 -2.47015 D55 2.14771 0.00020 0.00000 -0.00070 -0.00070 2.14701 D56 -2.00013 0.00007 0.00000 -0.00053 -0.00064 -2.00077 D57 2.68849 0.00017 0.00000 0.00023 0.00021 2.68870 D58 1.67393 0.00030 0.00000 -0.00151 -0.00150 1.67243 D59 0.01515 0.00040 0.00000 -0.00875 -0.00875 0.00640 D60 2.15049 0.00027 0.00000 -0.00858 -0.00868 2.14181 D61 3.09958 -0.00022 0.00000 0.00321 0.00319 3.10277 D62 2.08502 -0.00009 0.00000 0.00147 0.00148 2.08650 D63 0.42625 0.00000 0.00000 -0.00577 -0.00577 0.42047 D64 2.56158 -0.00012 0.00000 -0.00560 -0.00571 2.55588 D65 -0.41171 0.00020 0.00000 0.00066 0.00073 -0.41099 D66 -0.86093 0.00029 0.00000 -0.00213 -0.00200 -0.86292 D67 -2.15504 0.00003 0.00000 -0.00007 -0.00001 -2.15504 D68 0.01546 0.00041 0.00000 -0.00907 -0.00899 0.00647 D69 -2.54919 0.00021 0.00000 0.00323 0.00324 -2.54595 D70 -2.99841 0.00030 0.00000 0.00044 0.00052 -2.99789 D71 1.99067 0.00004 0.00000 0.00249 0.00251 1.99318 D72 -2.12203 0.00042 0.00000 -0.00651 -0.00648 -2.12850 D73 1.68889 -0.00033 0.00000 0.00207 0.00207 1.69096 D74 1.23968 -0.00024 0.00000 -0.00072 -0.00066 1.23902 D75 -0.05443 -0.00050 0.00000 0.00133 0.00133 -0.05310 D76 2.11606 -0.00012 0.00000 -0.00767 -0.00765 2.10841 D77 -3.09097 -0.00025 0.00000 0.00226 0.00224 -3.08872 D78 2.74300 -0.00016 0.00000 -0.00053 -0.00048 2.74252 D79 1.44889 -0.00042 0.00000 0.00152 0.00151 1.45041 D80 -2.66380 -0.00004 0.00000 -0.00748 -0.00747 -2.67127 D81 -2.08573 0.00022 0.00000 0.00405 0.00405 -2.08168 D82 -2.53495 0.00031 0.00000 0.00126 0.00133 -2.53362 D83 2.45413 0.00005 0.00000 0.00332 0.00332 2.45745 D84 -1.65857 0.00044 0.00000 -0.00568 -0.00566 -1.66423 D85 0.42622 0.00001 0.00000 -0.00588 -0.00588 0.42034 D86 2.14765 0.00020 0.00000 -0.00101 -0.00101 2.14664 D87 0.01511 0.00040 0.00000 -0.00897 -0.00897 0.00614 D88 2.56157 -0.00013 0.00000 -0.00546 -0.00556 2.55601 D89 -2.00018 0.00007 0.00000 -0.00059 -0.00069 -2.00087 D90 2.15046 0.00027 0.00000 -0.00855 -0.00865 2.14181 D91 3.09956 -0.00023 0.00000 0.00318 0.00316 3.10272 D92 -1.46219 -0.00003 0.00000 0.00805 0.00803 -1.45415 D93 2.68845 0.00017 0.00000 0.00009 0.00008 2.68853 D94 2.08502 -0.00010 0.00000 0.00113 0.00113 2.08615 D95 -2.47673 0.00010 0.00000 0.00600 0.00601 -2.47073 D96 1.67391 0.00030 0.00000 -0.00196 -0.00195 1.67196 D97 -2.00506 0.00012 0.00000 -0.00168 -0.00181 -2.00687 D98 -0.99299 -0.00005 0.00000 0.01810 0.01844 -0.97455 D99 -0.00731 -0.00020 0.00000 0.00423 0.00429 -0.00301 D100 0.39191 0.00016 0.00000 0.00627 0.00628 0.39819 D101 0.80396 0.00066 0.00000 0.00854 0.00857 0.81254 D102 2.29486 0.00115 0.00000 0.00952 0.00956 2.30442 D103 -1.38047 -0.00106 0.00000 0.00748 0.00750 -1.37297 D104 -0.33917 -0.00026 0.00000 -0.00126 -0.00120 -0.34036 D105 0.06005 0.00009 0.00000 0.00078 0.00079 0.06083 D106 0.47210 0.00059 0.00000 0.00304 0.00308 0.47518 D107 1.96300 0.00109 0.00000 0.00403 0.00407 1.96707 D108 -1.71233 -0.00112 0.00000 0.00198 0.00201 -1.71032 D109 -2.02181 0.00003 0.00000 -0.00334 -0.00329 -2.02511 D110 -1.62260 0.00038 0.00000 -0.00130 -0.00131 -1.62391 D111 -1.21054 0.00088 0.00000 0.00097 0.00099 -1.20956 D112 0.28035 0.00138 0.00000 0.00195 0.00198 0.28233 D113 2.88821 -0.00083 0.00000 -0.00009 -0.00009 2.88812 D114 0.87535 -0.00034 0.00000 -0.01949 -0.01945 0.85590 D115 1.27456 0.00001 0.00000 -0.01745 -0.01747 1.25710 D116 1.68662 0.00051 0.00000 -0.01519 -0.01517 1.67144 D117 -3.10567 0.00101 0.00000 -0.01420 -0.01418 -3.11985 D118 -0.49781 -0.00120 0.00000 -0.01625 -0.01625 -0.51406 D119 -0.00763 -0.00021 0.00000 0.00441 0.00440 -0.00322 D120 -0.39100 -0.00035 0.00000 -0.00044 -0.00055 -0.39154 D121 -2.22716 -0.00030 0.00000 -0.02848 -0.02834 -2.25551 D122 1.24915 -0.00043 0.00000 0.04283 0.04274 1.29189 D123 2.03467 0.00039 0.00000 -0.00413 -0.00407 2.03061 D124 1.65130 0.00025 0.00000 -0.00898 -0.00902 1.64228 D125 -0.18486 0.00030 0.00000 -0.03702 -0.03681 -0.22168 D126 -2.99174 0.00017 0.00000 0.03429 0.03427 -2.95747 D127 -0.86057 0.00076 0.00000 0.01150 0.01153 -0.84905 D128 -1.24394 0.00062 0.00000 0.00666 0.00658 -1.23737 D129 -3.08011 0.00067 0.00000 -0.02138 -0.02122 -3.10133 D130 0.39620 0.00054 0.00000 0.04992 0.04987 0.44606 Item Value Threshold Converged? Maximum Force 0.006052 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.072581 0.001800 NO RMS Displacement 0.008852 0.001200 NO Predicted change in Energy=-9.802025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438979 0.005869 -0.311770 2 1 0 1.799245 0.000000 -1.324986 3 6 0 1.062312 -1.213005 0.252457 4 1 0 1.376350 -2.128644 -0.214424 5 1 0 0.926883 -1.274582 1.315922 6 6 0 1.092657 1.203937 0.247153 7 1 0 1.367087 2.124426 -0.232682 8 1 0 0.890665 1.279649 1.297264 9 6 0 -1.438660 0.006032 0.311886 10 1 0 -1.798674 -0.000011 1.325245 11 6 0 -1.062267 -1.212724 -0.252558 12 1 0 -1.376416 -2.128319 0.214314 13 1 0 -0.926969 -1.274241 -1.316063 14 6 0 -1.092655 1.204235 -0.247102 15 1 0 -1.367038 2.124623 0.232844 16 1 0 -0.891513 1.278733 -1.297479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075375 0.000000 3 C 1.394950 2.121975 0.000000 4 H 2.137650 2.437891 1.074706 0.000000 5 H 2.133349 3.059407 1.073820 1.809255 0.000000 6 C 1.366639 2.102463 2.417138 3.376334 2.704219 7 H 2.121252 2.427566 3.386251 4.253120 3.761012 8 H 2.124183 3.056013 2.708211 3.759994 2.554556 9 C 2.944445 3.628142 2.782884 3.571852 2.871212 10 H 3.627982 4.468640 3.287472 4.120976 3.008867 11 C 2.782932 3.287713 2.183776 2.605230 2.533905 12 H 3.571831 4.121166 2.605120 2.785954 2.692136 13 H 2.871410 3.009320 2.534017 2.692377 3.219334 14 C 2.801685 3.312869 3.276659 4.147909 3.558949 15 H 3.558013 4.119005 4.128182 5.080995 4.241430 16 H 2.832489 2.979277 3.525407 4.233962 4.081157 6 7 8 9 10 6 C 0.000000 7 H 1.073711 0.000000 8 H 1.072038 1.811453 0.000000 9 C 2.801202 3.557578 2.831753 0.000000 10 H 3.312336 4.118545 2.978399 1.075427 0.000000 11 C 3.276226 4.127799 3.525311 1.394860 2.121893 12 H 4.147448 5.080596 4.233991 2.137487 2.437655 13 H 3.558637 4.241149 4.081130 2.133341 3.059418 14 C 2.240508 2.626269 2.514819 1.366703 2.102605 15 H 2.626398 2.773473 2.635184 2.121274 2.427699 16 H 2.515633 2.636335 3.147833 2.123486 3.055619 11 12 13 14 15 11 C 0.000000 12 H 1.074697 0.000000 13 H 1.073840 1.809284 0.000000 14 C 2.417156 3.376291 2.704251 0.000000 15 H 3.386205 4.252993 3.760990 1.073661 0.000000 16 H 2.707097 3.758810 2.553287 1.072054 1.812055 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 -1.439847 -0.007448 -0.307542 2 1 0 -1.803097 -0.001763 -1.319693 3 6 0 -1.062273 1.211637 0.255623 4 1 0 -1.378250 2.127100 -0.210295 5 1 0 -0.923753 1.273257 1.318687 6 6 0 -1.091141 -1.205323 0.250312 7 1 0 -1.366414 -2.125963 -0.228750 8 1 0 -0.886013 -1.280950 1.299821 9 6 0 1.439615 -0.005858 0.307642 10 1 0 1.802606 0.000370 1.319938 11 6 0 1.060810 1.212687 -0.255643 12 1 0 1.375766 2.128458 0.210339 13 1 0 0.922344 1.274161 -1.318743 14 6 0 1.092706 -1.204253 -0.250372 15 1 0 1.369069 -2.124489 0.228727 16 1 0 0.888519 -1.278835 -1.300156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591326 3.6406216 2.3206687 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 227.4579258406 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) = -231.614998347 A.U. after 11 cycles Convg = 0.4742D-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 0.000694617 -0.002247490 0.000325073 2 1 0.000067118 0.000037053 -0.000443503 3 6 -0.019825698 0.000607000 -0.005456556 4 1 -0.000798796 -0.000103030 -0.000026914 5 1 -0.000884141 -0.000218267 -0.000312831 6 6 -0.002649664 0.002009249 -0.000175469 7 1 -0.000427915 0.000474340 -0.000155334 8 1 0.000136227 -0.000531202 0.000166754 9 6 -0.000762638 -0.002138775 -0.000226432 10 1 -0.000047893 0.000038660 0.000417450 11 6 0.019839798 0.000538391 0.005431367 12 1 0.000801825 -0.000116730 0.000020664 13 1 0.000881204 -0.000215137 0.000325334 14 6 0.002623858 0.001726171 0.000140970 15 1 0.000439981 0.000516802 0.000110217 16 1 -0.000087883 -0.000377033 -0.000140790 ------------------------------------------------------------------- Cartesian Forces: Max 0.019839798 RMS 0.004289943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004429114 RMS 0.000663255 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 --- -0.02055 0.00535 0.01492 0.01961 0.02564 Eigenvalues --- 0.02634 0.03362 0.03808 0.03921 0.03932 Eigenvalues --- 0.04232 0.04241 0.04373 0.04917 0.05008 Eigenvalues --- 0.05330 0.05364 0.05893 0.06130 0.06159 Eigenvalues --- 0.06317 0.06858 0.07078 0.07583 0.07902 Eigenvalues --- 0.09954 0.10222 0.12494 0.25819 0.25927 Eigenvalues --- 0.26198 0.27385 0.27847 0.28999 0.29164 Eigenvalues --- 0.29527 0.30967 0.33151 0.36409 0.36482 Eigenvalues --- 0.36505 0.36808 Eigenvectors required to have negative eigenvalues: R10 R18 R13 R11 R21 1 0.32431 -0.30509 0.24138 0.24126 -0.23456 R19 R12 R14 R23 R20 1 -0.23430 0.18200 0.18183 -0.15453 -0.15194 RFO step: Lambda0=1.534394795D-03 Lambda=-5.09442836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.00903090 RMS(Int)= 0.00015964 Iteration 2 RMS(Cart)= 0.00009933 RMS(Int)= 0.00011190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03216 0.00044 0.00000 0.00049 0.00049 2.03265 R2 2.63607 0.00066 0.00000 -0.00867 -0.00878 2.62729 R3 2.58257 0.00158 0.00000 0.01423 0.01409 2.59666 R4 5.25898 -0.00233 0.00000 -0.05100 -0.05092 5.20805 R5 5.29442 -0.00022 0.00000 -0.08029 -0.08027 5.21415 R6 5.35263 -0.00019 0.00000 -0.02978 -0.02974 5.32289 R7 2.03090 0.00107 0.00000 0.00046 0.00043 2.03133 R8 2.02923 0.00063 0.00000 0.00050 0.00042 2.02964 R9 5.25889 -0.00233 0.00000 -0.05113 -0.05104 5.20785 R10 4.12674 -0.00443 0.00000 -0.05488 -0.05484 4.07190 R11 4.92296 -0.00293 0.00000 -0.04184 -0.04184 4.88112 R12 4.78860 -0.00299 0.00000 -0.04907 -0.04902 4.73957 R13 4.92317 -0.00294 0.00000 -0.04180 -0.04180 4.88137 R14 4.78839 -0.00299 0.00000 -0.04915 -0.04911 4.73928 R15 2.02902 0.00054 0.00000 0.00167 0.00160 2.03061 R16 2.02586 0.00015 0.00000 0.00127 0.00135 2.02721 R17 5.29350 -0.00021 0.00000 -0.08072 -0.08072 5.21279 R18 4.23395 -0.00074 0.00000 -0.13560 -0.13572 4.09823 R19 4.96317 -0.00041 0.00000 -0.10114 -0.10109 4.86208 R20 4.75386 -0.00013 0.00000 -0.07142 -0.07142 4.68244 R21 4.96293 -0.00040 0.00000 -0.10103 -0.10100 4.86193 R22 5.35124 -0.00021 0.00000 -0.03111 -0.03107 5.32017 R23 4.75232 -0.00013 0.00000 -0.07239 -0.07241 4.67991 R24 2.03226 0.00041 0.00000 0.00046 0.00046 2.03272 R25 2.63590 0.00069 0.00000 -0.00867 -0.00877 2.62713 R26 2.58269 0.00155 0.00000 0.01425 0.01411 2.59681 R27 2.03088 0.00107 0.00000 0.00046 0.00043 2.03131 R28 2.02926 0.00062 0.00000 0.00049 0.00041 2.02967 R29 2.02892 0.00056 0.00000 0.00168 0.00160 2.03052 R30 2.02589 0.00018 0.00000 0.00127 0.00136 2.02725 A1 2.05646 0.00004 0.00000 0.00207 0.00203 2.05849 A2 2.06578 -0.00008 0.00000 -0.00236 -0.00237 2.06341 A3 1.89522 0.00012 0.00000 0.00235 0.00234 1.89756 A4 1.90372 0.00004 0.00000 0.00073 0.00070 1.90441 A5 1.52098 0.00000 0.00000 -0.00324 -0.00318 1.51780 A6 2.13193 -0.00004 0.00000 -0.00401 -0.00413 2.12781 A7 1.69150 -0.00023 0.00000 0.00597 0.00600 1.69750 A8 1.88730 -0.00034 0.00000 0.00468 0.00456 1.89187 A9 1.71874 0.00043 0.00000 -0.01176 -0.01176 1.70698 A10 0.89522 0.00063 0.00000 0.01192 0.01199 0.90721 A11 1.00592 0.00054 0.00000 0.00929 0.00922 1.01514 A12 2.08269 -0.00037 0.00000 -0.00096 -0.00092 2.08177 A13 2.07686 -0.00011 0.00000 0.00039 0.00033 2.07719 A14 1.43896 0.00034 0.00000 -0.00094 -0.00094 1.43803 A15 2.15778 0.00101 0.00000 0.00457 0.00464 2.16242 A16 1.55352 0.00031 0.00000 -0.00098 -0.00094 1.55258 A17 2.00230 -0.00016 0.00000 -0.00259 -0.00260 1.99970 A18 2.27195 0.00065 0.00000 0.00842 0.00840 2.28035 A19 1.53863 0.00007 0.00000 0.00198 0.00193 1.54056 A20 1.51066 0.00002 0.00000 0.00195 0.00192 1.51258 A21 1.46120 0.00021 0.00000 -0.00110 -0.00109 1.46012 A22 1.44677 0.00009 0.00000 -0.00153 -0.00153 1.44524 A23 2.10903 0.00081 0.00000 0.00496 0.00499 2.11402 A24 0.81334 0.00067 0.00000 0.00619 0.00622 0.81956 A25 0.82071 0.00067 0.00000 0.00723 0.00724 0.82795 A26 0.71903 0.00073 0.00000 0.00653 0.00657 0.72560 A27 2.09904 0.00027 0.00000 -0.00797 -0.00837 2.09066 A28 2.10630 -0.00049 0.00000 -0.00698 -0.00753 2.09876 A29 1.43393 -0.00054 0.00000 0.00675 0.00670 1.44063 A30 2.14410 -0.00010 0.00000 0.02305 0.02315 2.16726 A31 2.01016 0.00023 0.00000 -0.00639 -0.00713 2.00303 A32 2.22422 0.00036 0.00000 0.02300 0.02314 2.24735 A33 1.50716 -0.00016 0.00000 0.00878 0.00875 1.51591 A34 1.47234 0.00011 0.00000 0.00713 0.00714 1.47948 A35 1.37364 0.00032 0.00000 0.02028 0.02024 1.39388 A36 2.03839 0.00036 0.00000 0.03414 0.03421 2.07260 A37 0.80062 0.00051 0.00000 0.01582 0.01597 0.81659 A38 0.81504 0.00026 0.00000 0.01463 0.01470 0.82974 A39 0.71904 0.00022 0.00000 0.01275 0.01278 0.73182 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-0.00052 -0.00053 1.99275 D37 -0.05314 -0.00026 0.00000 0.00130 0.00129 -0.05185 D38 -2.67143 -0.00019 0.00000 -0.00768 -0.00769 -2.67912 D39 -1.66444 0.00021 0.00000 -0.00503 -0.00501 -1.66944 D40 0.00620 0.00015 0.00000 -0.00719 -0.00711 -0.00091 D41 -2.12856 0.00009 0.00000 -0.00817 -0.00815 -2.13671 D42 2.10821 -0.00008 0.00000 -0.00635 -0.00634 2.10187 D43 -3.08878 -0.00026 0.00000 0.00155 0.00153 -3.08724 D44 -2.08178 0.00013 0.00000 0.00419 0.00422 -2.07757 D45 -0.41115 0.00007 0.00000 0.00204 0.00212 -0.40903 D46 -2.54591 0.00001 0.00000 0.00106 0.00107 -2.54484 D47 1.69086 -0.00016 0.00000 0.00288 0.00289 1.69375 D48 2.74227 -0.00017 0.00000 -0.00108 -0.00104 2.74123 D49 -2.53392 0.00022 0.00000 0.00157 0.00164 -2.53228 D50 -0.86329 0.00017 0.00000 -0.00059 -0.00046 -0.86374 D51 -2.99805 0.00011 0.00000 -0.00156 -0.00150 -2.99955 D52 1.23872 -0.00007 0.00000 0.00025 0.00031 1.23903 D53 -1.45388 0.00000 0.00000 0.00739 0.00742 -1.44646 D54 -2.47015 0.00006 0.00000 0.00463 0.00467 -2.46548 D55 2.14701 0.00010 0.00000 -0.00131 -0.00130 2.14572 D56 -2.00077 0.00012 0.00000 0.00103 0.00095 -1.99982 D57 2.68870 0.00005 0.00000 0.00189 0.00193 2.69063 D58 1.67243 0.00011 0.00000 -0.00087 -0.00083 1.67160 D59 0.00640 0.00015 0.00000 -0.00682 -0.00679 -0.00038 D60 2.14181 0.00018 0.00000 -0.00448 -0.00454 2.13727 D61 3.10277 -0.00027 0.00000 0.00221 0.00222 3.10499 D62 2.08650 -0.00021 0.00000 -0.00054 -0.00054 2.08596 D63 0.42047 -0.00017 0.00000 -0.00649 -0.00650 0.41397 D64 2.55588 -0.00014 0.00000 -0.00415 -0.00425 2.55162 D65 -0.41099 0.00007 0.00000 0.00218 0.00226 -0.40872 D66 -0.86292 0.00016 0.00000 -0.00043 -0.00030 -0.86323 D67 -2.15504 -0.00002 0.00000 0.00058 0.00063 -2.15441 D68 0.00647 0.00015 0.00000 -0.00693 -0.00685 -0.00039 D69 -2.54595 0.00001 0.00000 0.00116 0.00118 -2.54478 D70 -2.99789 0.00011 0.00000 -0.00145 -0.00139 -2.99928 D71 1.99318 -0.00008 0.00000 -0.00044 -0.00045 1.99272 D72 -2.12850 0.00010 0.00000 -0.00795 -0.00794 -2.13644 D73 1.69096 -0.00016 0.00000 0.00302 0.00303 1.69399 D74 1.23902 -0.00007 0.00000 0.00040 0.00047 1.23949 D75 -0.05310 -0.00025 0.00000 0.00142 0.00140 -0.05169 D76 2.10841 -0.00008 0.00000 -0.00609 -0.00608 2.10233 D77 -3.08872 -0.00026 0.00000 0.00167 0.00165 -3.08707 D78 2.74252 -0.00017 0.00000 -0.00095 -0.00091 2.74161 D79 1.45041 -0.00035 0.00000 0.00006 0.00003 1.45043 D80 -2.67127 -0.00018 0.00000 -0.00744 -0.00746 -2.67873 D81 -2.08168 0.00012 0.00000 0.00430 0.00432 -2.07736 D82 -2.53362 0.00021 0.00000 0.00168 0.00175 -2.53187 D83 2.45745 0.00003 0.00000 0.00269 0.00269 2.46014 D84 -1.66423 0.00020 0.00000 -0.00482 -0.00480 -1.66903 D85 0.42034 -0.00018 0.00000 -0.00664 -0.00665 0.41369 D86 2.14664 0.00009 0.00000 -0.00162 -0.00160 2.14504 D87 0.00614 0.00015 0.00000 -0.00708 -0.00705 -0.00091 D88 2.55601 -0.00016 0.00000 -0.00406 -0.00416 2.55185 D89 -2.00087 0.00011 0.00000 0.00096 0.00089 -1.99998 D90 2.14181 0.00016 0.00000 -0.00449 -0.00456 2.13725 D91 3.10272 -0.00027 0.00000 0.00218 0.00219 3.10491 D92 -1.45415 0.00000 0.00000 0.00721 0.00724 -1.44692 D93 2.68853 0.00005 0.00000 0.00175 0.00179 2.69032 D94 2.08615 -0.00020 0.00000 -0.00053 -0.00053 2.08562 D95 -2.47073 0.00007 0.00000 0.00450 0.00452 -2.46621 D96 1.67196 0.00012 0.00000 -0.00096 -0.00093 1.67103 D97 -2.00687 -0.00010 0.00000 -0.00339 -0.00349 -2.01036 D98 -0.97455 0.00032 0.00000 0.01970 0.02000 -0.95454 D99 -0.00301 -0.00008 0.00000 0.00342 0.00347 0.00045 D100 0.39819 0.00019 0.00000 0.00676 0.00676 0.40494 D101 0.81254 0.00058 0.00000 0.01082 0.01087 0.82340 D102 2.30442 0.00079 0.00000 0.01249 0.01252 2.31694 D103 -1.37297 -0.00055 0.00000 0.00533 0.00534 -1.36763 D104 -0.34036 -0.00018 0.00000 -0.00251 -0.00246 -0.34283 D105 0.06083 0.00008 0.00000 0.00082 0.00083 0.06166 D106 0.47518 0.00047 0.00000 0.00489 0.00494 0.48012 D107 1.96707 0.00068 0.00000 0.00656 0.00659 1.97366 D108 -1.71032 -0.00066 0.00000 -0.00060 -0.00059 -1.71091 D109 -2.02511 0.00001 0.00000 -0.00203 -0.00199 -2.02710 D110 -1.62391 0.00027 0.00000 0.00130 0.00130 -1.62261 D111 -1.20956 0.00066 0.00000 0.00536 0.00541 -1.20415 D112 0.28233 0.00088 0.00000 0.00703 0.00706 0.28939 D113 2.88812 -0.00047 0.00000 -0.00013 -0.00012 2.88800 D114 0.85590 -0.00038 0.00000 -0.02113 -0.02109 0.83480 D115 1.25710 -0.00011 0.00000 -0.01780 -0.01780 1.23929 D116 1.67144 0.00028 0.00000 -0.01374 -0.01369 1.65775 D117 -3.11985 0.00049 0.00000 -0.01207 -0.01204 -3.13189 D118 -0.51406 -0.00086 0.00000 -0.01923 -0.01922 -0.53328 D119 -0.00322 -0.00008 0.00000 0.00342 0.00342 0.00019 D120 -0.39154 -0.00033 0.00000 -0.00166 -0.00174 -0.39329 D121 -2.25551 -0.00024 0.00000 -0.02574 -0.02567 -2.28118 D122 1.29189 -0.00031 0.00000 0.03697 0.03680 1.32869 D123 2.03061 0.00032 0.00000 -0.00278 -0.00271 2.02790 D124 1.64228 0.00007 0.00000 -0.00786 -0.00787 1.63442 D125 -0.22168 0.00016 0.00000 -0.03194 -0.03180 -0.25347 D126 -2.95747 0.00010 0.00000 0.03078 0.03068 -2.92679 D127 -0.84905 0.00069 0.00000 0.01582 0.01584 -0.83320 D128 -1.23737 0.00044 0.00000 0.01074 0.01068 -1.22669 D129 -3.10133 0.00053 0.00000 -0.01335 -0.01325 -3.11458 D130 0.44606 0.00047 0.00000 0.04937 0.04923 0.49529 Item Value Threshold Converged? Maximum Force 0.004429 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.067412 0.001800 NO RMS Displacement 0.009024 0.001200 NO Predicted change in Energy=-1.465014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425335 0.002483 -0.312081 2 1 0 1.786404 -0.001336 -1.325295 3 6 0 1.048069 -1.212034 0.249669 4 1 0 1.367014 -2.127588 -0.214569 5 1 0 0.912251 -1.274234 1.313270 6 6 0 1.056984 1.204745 0.242012 7 1 0 1.346421 2.123232 -0.234723 8 1 0 0.881344 1.282176 1.297450 9 6 0 -1.424840 0.002722 0.312314 10 1 0 -1.785440 -0.001341 1.325734 11 6 0 -1.048004 -1.211667 -0.249785 12 1 0 -1.367096 -2.127194 0.214386 13 1 0 -0.912376 -1.273728 -1.313434 14 6 0 -1.057000 1.205121 -0.242015 15 1 0 -1.346278 2.123505 0.234907 16 1 0 -0.882803 1.281114 -1.297818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075634 0.000000 3 C 1.390303 2.119301 0.000000 4 H 2.133099 2.435271 1.074933 0.000000 5 H 2.129560 3.057194 1.074041 1.808125 0.000000 6 C 1.374094 2.107874 2.416808 3.377725 2.704418 7 H 2.123626 2.428316 3.383437 4.250917 3.758665 8 H 2.127000 3.057012 2.710485 3.761458 2.556645 9 C 2.917768 3.604701 2.755873 3.551095 2.845088 10 H 3.604377 4.448148 3.263812 4.102612 2.982943 11 C 2.755984 3.264275 2.154756 2.583111 2.507919 12 H 3.551107 4.102980 2.582979 2.767554 2.670301 13 H 2.845403 2.983712 2.508075 2.670618 3.198255 14 C 2.759209 3.273222 3.242793 4.121110 3.527614 15 H 3.532672 4.094248 4.105964 5.063178 4.220006 16 H 2.816750 2.961435 3.512659 4.225441 4.070602 6 7 8 9 10 6 C 0.000000 7 H 1.074555 0.000000 8 H 1.072751 1.808653 0.000000 9 C 2.758487 3.532096 2.815312 0.000000 10 H 3.272380 4.093580 2.959722 1.075671 0.000000 11 C 3.242204 4.105491 3.512203 1.390217 2.119189 12 H 4.120527 5.062706 4.225199 2.132948 2.435027 13 H 3.527126 4.219611 4.070232 2.129554 3.057190 14 C 2.168688 2.572823 2.476503 1.374172 2.108082 15 H 2.572904 2.733346 2.607514 2.123649 2.428527 16 H 2.477838 2.609363 3.138094 2.126174 3.056545 11 12 13 14 15 11 C 0.000000 12 H 1.074924 0.000000 13 H 1.074055 1.808150 0.000000 14 C 2.416818 3.377689 2.704357 0.000000 15 H 3.383382 4.250800 3.758567 1.074507 0.000000 16 H 2.709174 3.760034 2.555061 1.072773 1.809331 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 -1.427492 -0.005048 -0.301776 2 1 0 -1.795884 -0.001597 -1.312351 3 6 0 -1.047491 1.209864 0.257269 4 1 0 -1.370779 2.125082 -0.204621 5 1 0 -0.904051 1.272185 1.319862 6 6 0 -1.053837 -1.206923 0.249599 7 1 0 -1.345719 -2.125712 -0.225059 8 1 0 -0.870483 -1.284189 1.303737 9 6 0 1.427124 -0.002208 0.301986 10 1 0 1.795041 0.002222 1.312771 11 6 0 1.044914 1.211785 -0.257334 12 1 0 1.366361 2.127646 0.204546 13 1 0 0.901528 1.273724 -1.319971 14 6 0 1.056589 -1.204992 -0.249706 15 1 0 1.350305 -2.123074 0.225081 16 1 0 0.874842 -1.281149 -1.304225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636872 3.7471841 2.3627235 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 228.6187385489 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) = -231.616512922 A.U. after 11 cycles Convg = 0.4125D-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 0.001646341 -0.003167861 0.000131449 2 1 -0.000009255 0.000026814 -0.000275083 3 6 -0.012141592 0.001593931 -0.003942087 4 1 -0.001300122 -0.000227366 -0.000239273 5 1 -0.001328423 -0.000278109 -0.000512016 6 6 -0.004690759 0.002363109 -0.000395765 7 1 -0.000584262 0.000277748 -0.000053158 8 1 0.000325280 -0.000548379 0.000105065 9 6 -0.001734318 -0.003069832 -0.000058872 10 1 0.000028576 0.000035619 0.000259952 11 6 0.012156106 0.001528607 0.003929115 12 1 0.001306897 -0.000240361 0.000235460 13 1 0.001323845 -0.000273724 0.000518811 14 6 0.004642804 0.002032773 0.000367112 15 1 0.000598300 0.000321243 -0.000000501 16 1 -0.000239418 -0.000374213 -0.000070208 ------------------------------------------------------------------- Cartesian Forces: Max 0.012156106 RMS 0.002955500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002822766 RMS 0.000487395 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 --- -0.02207 0.00597 0.01485 0.01972 0.02556 Eigenvalues --- 0.02597 0.03354 0.03781 0.03919 0.03941 Eigenvalues --- 0.04207 0.04266 0.04315 0.04950 0.05010 Eigenvalues --- 0.05337 0.05353 0.05901 0.06176 0.06189 Eigenvalues --- 0.06284 0.06871 0.07158 0.07584 0.07925 Eigenvalues --- 0.10020 0.10315 0.12612 0.25632 0.25713 Eigenvalues --- 0.26023 0.27275 0.27746 0.28834 0.28840 Eigenvalues --- 0.29205 0.30905 0.33072 0.36118 0.36482 Eigenvalues --- 0.36488 0.36612 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R13 1 -0.32595 0.30368 -0.25015 -0.25001 0.22201 R11 R23 R20 R12 R14 1 0.22188 -0.16520 -0.16276 0.16190 0.16171 RFO step: Lambda0=2.276691821D-04 Lambda=-3.69537072D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.00927691 RMS(Int)= 0.00012507 Iteration 2 RMS(Cart)= 0.00008247 RMS(Int)= 0.00008733 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 0.00026 0.00000 0.00025 0.00025 2.03290 R2 2.62729 -0.00012 0.00000 -0.00356 -0.00367 2.62363 R3 2.59666 0.00177 0.00000 0.01143 0.01129 2.60796 R4 5.20805 -0.00161 0.00000 -0.06258 -0.06251 5.14555 R5 5.21415 -0.00006 0.00000 -0.06915 -0.06911 5.14504 R6 5.32289 0.00001 0.00000 -0.02877 -0.02871 5.29417 R7 2.03133 0.00069 0.00000 0.00051 0.00040 2.03173 R8 2.02964 0.00039 0.00000 0.00037 0.00021 2.02986 R9 5.20785 -0.00161 0.00000 -0.06275 -0.06267 5.14518 R10 4.07190 -0.00282 0.00000 -0.08709 -0.08705 3.98485 R11 4.88112 -0.00206 0.00000 -0.07051 -0.07046 4.81066 R12 4.73957 -0.00226 0.00000 -0.07396 -0.07390 4.66567 R13 4.88137 -0.00207 0.00000 -0.07049 -0.07044 4.81094 R14 4.73928 -0.00226 0.00000 -0.07404 -0.07398 4.66530 R15 2.03061 0.00047 0.00000 0.00124 0.00119 2.03180 R16 2.02721 0.00004 0.00000 0.00135 0.00140 2.02861 R17 5.21279 -0.00004 0.00000 -0.06920 -0.06919 5.14360 R18 4.09823 -0.00109 0.00000 -0.11328 -0.11338 3.98485 R19 4.86208 -0.00078 0.00000 -0.08502 -0.08502 4.77707 R20 4.68244 -0.00038 0.00000 -0.06015 -0.06015 4.62228 R21 4.86193 -0.00077 0.00000 -0.08473 -0.08474 4.77719 R22 5.32017 -0.00001 0.00000 -0.02954 -0.02949 5.29068 R23 4.67991 -0.00037 0.00000 -0.06050 -0.06051 4.61940 R24 2.03272 0.00024 0.00000 0.00021 0.00021 2.03294 R25 2.62713 -0.00008 0.00000 -0.00352 -0.00363 2.62350 R26 2.59681 0.00173 0.00000 0.01138 0.01125 2.60806 R27 2.03131 0.00070 0.00000 0.00051 0.00040 2.03172 R28 2.02967 0.00038 0.00000 0.00036 0.00020 2.02988 R29 2.03052 0.00050 0.00000 0.00130 0.00123 2.03175 R30 2.02725 0.00008 0.00000 0.00135 0.00140 2.02865 A1 2.05849 0.00010 0.00000 0.00147 0.00144 2.05993 A2 2.06341 -0.00004 0.00000 -0.00113 -0.00113 2.06228 A3 1.89756 0.00015 0.00000 0.00266 0.00268 1.90024 A4 1.90441 0.00003 0.00000 0.00155 0.00154 1.90596 A5 1.51780 0.00001 0.00000 -0.00187 -0.00181 1.51599 A6 2.12781 -0.00015 0.00000 -0.00562 -0.00579 2.12201 A7 1.69750 -0.00013 0.00000 -0.00115 -0.00112 1.69638 A8 1.89187 -0.00023 0.00000 -0.00311 -0.00321 1.88866 A9 1.70698 0.00007 0.00000 -0.00744 -0.00743 1.69955 A10 0.90721 0.00042 0.00000 0.01225 0.01232 0.91954 A11 1.01514 0.00034 0.00000 0.00978 0.00976 1.02489 A12 2.08177 -0.00029 0.00000 -0.00303 -0.00308 2.07870 A13 2.07719 0.00009 0.00000 -0.00097 -0.00105 2.07614 A14 1.43803 0.00044 0.00000 0.00413 0.00413 1.44216 A15 2.16242 0.00079 0.00000 0.01370 0.01382 2.17624 A16 1.55258 0.00026 0.00000 0.00390 0.00391 1.55649 A17 1.99970 -0.00009 0.00000 -0.00410 -0.00412 1.99558 A18 2.28035 0.00018 0.00000 0.01067 0.01069 2.29104 A19 1.54056 -0.00011 0.00000 0.00060 0.00054 1.54109 A20 1.51258 -0.00015 0.00000 0.00097 0.00091 1.51349 A21 1.46012 -0.00002 0.00000 0.00033 0.00033 1.46045 A22 1.44524 -0.00017 0.00000 -0.00067 -0.00071 1.44453 A23 2.11402 0.00035 0.00000 0.00975 0.00982 2.12384 A24 0.81956 0.00035 0.00000 0.01003 0.01011 0.82968 A25 0.82795 0.00040 0.00000 0.01097 0.01105 0.83900 A26 0.72560 0.00052 0.00000 0.01054 0.01065 0.73625 A27 2.09066 0.00018 0.00000 -0.00620 -0.00646 2.08420 A28 2.09876 -0.00049 0.00000 -0.00829 -0.00866 2.09011 A29 1.44063 -0.00039 0.00000 0.00444 0.00441 1.44504 A30 2.16726 0.00007 0.00000 0.01848 0.01859 2.18584 A31 2.00303 0.00022 0.00000 -0.00549 -0.00598 1.99706 A32 2.24735 0.00037 0.00000 0.01935 0.01944 2.26680 A33 1.51591 -0.00018 0.00000 0.00640 0.00636 1.52227 A34 1.47948 0.00009 0.00000 0.00632 0.00633 1.48581 A35 1.39388 0.00037 0.00000 0.01756 0.01755 1.41143 A36 2.07260 0.00043 0.00000 0.02880 0.02887 2.10148 A37 0.81659 0.00053 0.00000 0.01392 0.01404 0.83064 A38 0.82974 0.00028 0.00000 0.01230 0.01234 0.84207 A39 0.73182 0.00024 0.00000 0.01098 0.01102 0.74284 A40 0.90736 0.00042 0.00000 0.01229 0.01236 0.91972 A41 1.01600 0.00032 0.00000 0.00978 0.00977 1.02576 A42 1.89712 0.00015 0.00000 0.00254 0.00256 1.89968 A43 1.70754 0.00006 0.00000 -0.00742 -0.00741 1.70014 A44 1.90421 0.00002 0.00000 0.00143 0.00143 1.90563 A45 1.69760 -0.00012 0.00000 -0.00107 -0.00105 1.69654 A46 1.51743 0.00002 0.00000 -0.00205 -0.00199 1.51543 A47 1.89275 -0.00024 0.00000 -0.00305 -0.00314 1.88961 A48 2.05838 0.00010 0.00000 0.00148 0.00144 2.05983 A49 2.06359 -0.00004 0.00000 -0.00109 -0.00110 2.06249 A50 2.12783 -0.00016 0.00000 -0.00566 -0.00583 2.12201 A51 0.81959 0.00034 0.00000 0.00999 0.01007 0.82966 A52 0.82795 0.00040 0.00000 0.01096 0.01104 0.83899 A53 1.43798 0.00044 0.00000 0.00407 0.00407 1.44205 A54 2.28021 0.00018 0.00000 0.01062 0.01064 2.29085 A55 1.46032 -0.00002 0.00000 0.00037 0.00037 1.46069 A56 0.72559 0.00052 0.00000 0.01054 0.01065 0.73624 A57 2.16234 0.00078 0.00000 0.01360 0.01371 2.17606 A58 1.54044 -0.00010 0.00000 0.00058 0.00052 1.54096 A59 1.44542 -0.00016 0.00000 -0.00061 -0.00065 1.44477 A60 1.55246 0.00026 0.00000 0.00382 0.00383 1.55630 A61 1.51241 -0.00015 0.00000 0.00093 0.00088 1.51329 A62 2.11422 0.00035 0.00000 0.00981 0.00988 2.12410 A63 2.08166 -0.00029 0.00000 -0.00297 -0.00302 2.07865 A64 2.07728 0.00008 0.00000 -0.00101 -0.00109 2.07620 A65 1.99973 -0.00009 0.00000 -0.00409 -0.00411 1.99562 A66 0.81645 0.00054 0.00000 0.01390 0.01401 0.83047 A67 0.83009 0.00027 0.00000 0.01225 0.01230 0.84239 A68 1.44011 -0.00038 0.00000 0.00443 0.00439 1.44450 A69 2.24722 0.00036 0.00000 0.01915 0.01925 2.26647 A70 0.73172 0.00025 0.00000 0.01106 0.01110 0.74282 A71 2.16658 0.00008 0.00000 0.01841 0.01851 2.18509 A72 1.51600 -0.00019 0.00000 0.00625 0.00622 1.52222 A73 1.39573 0.00034 0.00000 0.01770 0.01770 1.41343 A74 1.47888 0.00011 0.00000 0.00621 0.00621 1.48509 A75 2.07430 0.00041 0.00000 0.02908 0.02917 2.10347 A76 2.09065 0.00019 0.00000 -0.00622 -0.00648 2.08418 A77 2.09724 -0.00043 0.00000 -0.00795 -0.00836 2.08888 A78 2.00424 0.00016 0.00000 -0.00584 -0.00630 1.99794 D1 0.28914 0.00042 0.00000 0.01405 0.01407 0.30321 D2 2.88769 -0.00021 0.00000 -0.00341 -0.00341 2.88428 D3 -2.02759 0.00002 0.00000 -0.00032 -0.00031 -2.02790 D4 -1.62320 0.00018 0.00000 0.00452 0.00453 -1.61867 D5 -1.20465 0.00042 0.00000 0.01056 0.01065 -1.19400 D6 -3.13256 0.00002 0.00000 -0.00765 -0.00761 -3.14017 D7 -0.53401 -0.00060 0.00000 -0.02511 -0.02509 -0.55910 D8 0.83390 -0.00038 0.00000 -0.02203 -0.02200 0.81190 D9 1.23829 -0.00021 0.00000 -0.01719 -0.01716 1.22113 D10 1.65683 0.00003 0.00000 -0.01114 -0.01103 1.64580 D11 2.31692 0.00041 0.00000 0.01576 0.01577 2.33269 D12 -1.36772 -0.00022 0.00000 -0.00170 -0.00171 -1.36942 D13 0.00019 0.00001 0.00000 0.00139 0.00139 0.00158 D14 0.40458 0.00017 0.00000 0.00623 0.00623 0.41081 D15 0.82313 0.00041 0.00000 0.01227 0.01235 0.83548 D16 1.97340 0.00034 0.00000 0.01062 0.01063 1.98403 D17 -1.71123 -0.00028 0.00000 -0.00685 -0.00685 -1.71809 D18 -0.34333 -0.00006 0.00000 -0.00376 -0.00376 -0.34709 D19 0.06106 0.00011 0.00000 0.00108 0.00108 0.06214 D20 0.47961 0.00035 0.00000 0.00712 0.00721 0.48682 D21 -0.25362 -0.00004 0.00000 -0.02473 -0.02465 -0.27827 D22 -2.92741 0.00012 0.00000 0.02514 0.02505 -2.90236 D23 2.02825 0.00021 0.00000 -0.00072 -0.00068 2.02758 D24 1.63471 -0.00007 0.00000 -0.00570 -0.00572 1.62899 D25 -3.11435 0.00034 0.00000 -0.00336 -0.00334 -3.11768 D26 0.49505 0.00049 0.00000 0.04651 0.04636 0.54141 D27 -0.83248 0.00059 0.00000 0.02065 0.02064 -0.81184 D28 -1.22602 0.00030 0.00000 0.01566 0.01560 -1.21042 D29 -2.28141 -0.00024 0.00000 -0.02253 -0.02250 -2.30391 D30 1.32798 -0.00009 0.00000 0.02734 0.02720 1.35518 D31 0.00046 0.00001 0.00000 0.00149 0.00148 0.00194 D32 -0.39308 -0.00028 0.00000 -0.00350 -0.00357 -0.39665 D33 1.45034 -0.00029 0.00000 -0.00262 -0.00269 1.44765 D34 2.46002 0.00009 0.00000 0.00199 0.00199 2.46202 D35 -2.15463 -0.00006 0.00000 0.00099 0.00104 -2.15359 D36 1.99275 -0.00014 0.00000 -0.00283 -0.00286 1.98989 D37 -0.05185 -0.00006 0.00000 -0.00098 -0.00100 -0.05285 D38 -2.67912 -0.00025 0.00000 -0.00655 -0.00662 -2.68574 D39 -1.66944 0.00014 0.00000 -0.00194 -0.00193 -1.67137 D40 -0.00091 -0.00001 0.00000 -0.00294 -0.00289 -0.00380 D41 -2.13671 -0.00010 0.00000 -0.00675 -0.00678 -2.14350 D42 2.10187 -0.00002 0.00000 -0.00491 -0.00492 2.09695 D43 -3.08724 -0.00027 0.00000 -0.00005 -0.00009 -3.08733 D44 -2.07757 0.00011 0.00000 0.00456 0.00460 -2.07297 D45 -0.40903 -0.00004 0.00000 0.00356 0.00364 -0.40539 D46 -2.54484 -0.00013 0.00000 -0.00026 -0.00025 -2.54509 D47 1.69375 -0.00005 0.00000 0.00159 0.00161 1.69535 D48 2.74123 -0.00020 0.00000 -0.00182 -0.00183 2.73940 D49 -2.53228 0.00018 0.00000 0.00279 0.00286 -2.52942 D50 -0.86374 0.00003 0.00000 0.00179 0.00190 -0.86184 D51 -2.99955 -0.00005 0.00000 -0.00202 -0.00200 -3.00154 D52 1.23903 0.00002 0.00000 -0.00017 -0.00014 1.23890 D53 -1.44646 -0.00002 0.00000 0.00538 0.00544 -1.44102 D54 -2.46548 0.00003 0.00000 0.00274 0.00279 -2.46269 D55 2.14572 0.00005 0.00000 -0.00110 -0.00109 2.14463 D56 -1.99982 0.00010 0.00000 0.00126 0.00122 -1.99860 D57 2.69063 -0.00008 0.00000 0.00371 0.00380 2.69443 D58 1.67160 -0.00003 0.00000 0.00107 0.00115 1.67276 D59 -0.00038 -0.00001 0.00000 -0.00277 -0.00273 -0.00311 D60 2.13727 0.00004 0.00000 -0.00041 -0.00042 2.13684 D61 3.10499 -0.00028 0.00000 0.00034 0.00035 3.10534 D62 2.08596 -0.00023 0.00000 -0.00229 -0.00230 2.08367 D63 0.41397 -0.00022 0.00000 -0.00614 -0.00618 0.40779 D64 2.55162 -0.00016 0.00000 -0.00377 -0.00387 2.54775 D65 -0.40872 -0.00005 0.00000 0.00365 0.00373 -0.40499 D66 -0.86323 0.00002 0.00000 0.00180 0.00191 -0.86131 D67 -2.15441 -0.00006 0.00000 0.00114 0.00119 -2.15322 D68 -0.00039 -0.00001 0.00000 -0.00278 -0.00273 -0.00312 D69 -2.54478 -0.00013 0.00000 -0.00017 -0.00017 -2.54495 D70 -2.99928 -0.00006 0.00000 -0.00202 -0.00199 -3.00127 D71 1.99272 -0.00014 0.00000 -0.00268 -0.00272 1.99001 D72 -2.13644 -0.00009 0.00000 -0.00660 -0.00663 -2.14307 D73 1.69399 -0.00005 0.00000 0.00171 0.00173 1.69572 D74 1.23949 0.00002 0.00000 -0.00013 -0.00009 1.23940 D75 -0.05169 -0.00006 0.00000 -0.00080 -0.00082 -0.05251 D76 2.10233 -0.00001 0.00000 -0.00471 -0.00474 2.09759 D77 -3.08707 -0.00028 0.00000 0.00002 -0.00001 -3.08708 D78 2.74161 -0.00021 0.00000 -0.00183 -0.00183 2.73978 D79 1.45043 -0.00028 0.00000 -0.00249 -0.00256 1.44787 D80 -2.67873 -0.00024 0.00000 -0.00641 -0.00648 -2.68521 D81 -2.07736 0.00010 0.00000 0.00461 0.00465 -2.07272 D82 -2.53187 0.00017 0.00000 0.00276 0.00283 -2.52904 D83 2.46014 0.00009 0.00000 0.00210 0.00210 2.46224 D84 -1.66903 0.00013 0.00000 -0.00182 -0.00182 -1.67084 D85 0.41369 -0.00022 0.00000 -0.00624 -0.00628 0.40741 D86 2.14504 0.00005 0.00000 -0.00127 -0.00125 2.14379 D87 -0.00091 -0.00001 0.00000 -0.00294 -0.00289 -0.00379 D88 2.55185 -0.00018 0.00000 -0.00373 -0.00384 2.54801 D89 -1.99998 0.00008 0.00000 0.00124 0.00119 -1.99879 D90 2.13725 0.00003 0.00000 -0.00043 -0.00044 2.13681 D91 3.10491 -0.00029 0.00000 0.00034 0.00035 3.10526 D92 -1.44692 -0.00002 0.00000 0.00531 0.00538 -1.44154 D93 2.69032 -0.00008 0.00000 0.00365 0.00374 2.69406 D94 2.08562 -0.00023 0.00000 -0.00213 -0.00215 2.08348 D95 -2.46621 0.00004 0.00000 0.00284 0.00288 -2.46333 D96 1.67103 -0.00002 0.00000 0.00117 0.00124 1.67228 D97 -2.01036 -0.00018 0.00000 -0.00368 -0.00374 -2.01410 D98 -0.95454 0.00044 0.00000 0.01799 0.01820 -0.93634 D99 0.00045 0.00001 0.00000 0.00147 0.00147 0.00192 D100 0.40494 0.00017 0.00000 0.00628 0.00628 0.41122 D101 0.82340 0.00041 0.00000 0.01235 0.01243 0.83583 D102 2.31694 0.00040 0.00000 0.01576 0.01577 2.33271 D103 -1.36763 -0.00021 0.00000 -0.00163 -0.00164 -1.36928 D104 -0.34283 -0.00006 0.00000 -0.00376 -0.00375 -0.34658 D105 0.06166 0.00010 0.00000 0.00105 0.00106 0.06272 D106 0.48012 0.00034 0.00000 0.00712 0.00721 0.48733 D107 1.97366 0.00033 0.00000 0.01053 0.01055 1.98421 D108 -1.71091 -0.00028 0.00000 -0.00686 -0.00686 -1.71778 D109 -2.02710 0.00002 0.00000 -0.00015 -0.00013 -2.02723 D110 -1.62261 0.00018 0.00000 0.00467 0.00467 -1.61794 D111 -1.20415 0.00042 0.00000 0.01073 0.01083 -1.19332 D112 0.28939 0.00041 0.00000 0.01414 0.01416 0.30355 D113 2.88800 -0.00020 0.00000 -0.00325 -0.00325 2.88475 D114 0.83480 -0.00038 0.00000 -0.02186 -0.02182 0.81298 D115 1.23929 -0.00022 0.00000 -0.01705 -0.01702 1.22228 D116 1.65775 0.00002 0.00000 -0.01098 -0.01086 1.64689 D117 -3.13189 0.00001 0.00000 -0.00757 -0.00753 -3.13942 D118 -0.53328 -0.00061 0.00000 -0.02496 -0.02494 -0.55822 D119 0.00019 0.00001 0.00000 0.00140 0.00139 0.00159 D120 -0.39329 -0.00028 0.00000 -0.00364 -0.00370 -0.39698 D121 -2.28118 -0.00025 0.00000 -0.02236 -0.02233 -2.30351 D122 1.32869 -0.00009 0.00000 0.02757 0.02743 1.35611 D123 2.02790 0.00021 0.00000 -0.00092 -0.00088 2.02702 D124 1.63442 -0.00008 0.00000 -0.00596 -0.00597 1.62845 D125 -0.25347 -0.00004 0.00000 -0.02468 -0.02460 -0.27808 D126 -2.92679 0.00012 0.00000 0.02524 0.02515 -2.90164 D127 -0.83320 0.00059 0.00000 0.02046 0.02045 -0.81275 D128 -1.22669 0.00030 0.00000 0.01542 0.01536 -1.21133 D129 -3.11458 0.00034 0.00000 -0.00330 -0.00327 -3.11785 D130 0.49529 0.00050 0.00000 0.04662 0.04648 0.54177 Item Value Threshold Converged? Maximum Force 0.002823 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.056171 0.001800 NO RMS Displacement 0.009273 0.001200 NO Predicted change in Energy=-1.535040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412587 0.000161 -0.313054 2 1 0 1.774534 -0.002854 -1.326095 3 6 0 1.025498 -1.210758 0.244970 4 1 0 1.349730 -2.126348 -0.216011 5 1 0 0.891815 -1.273940 1.308899 6 6 0 1.027259 1.205654 0.237314 7 1 0 1.328601 2.122708 -0.236208 8 1 0 0.874056 1.282786 1.297015 9 6 0 -1.412039 0.000395 0.313344 10 1 0 -1.773332 -0.002833 1.326640 11 6 0 -1.025461 -1.210428 -0.245076 12 1 0 -1.349792 -2.126015 0.215828 13 1 0 -0.892021 -1.273421 -1.309056 14 6 0 -1.027301 1.205967 -0.237401 15 1 0 -1.328351 2.122962 0.236363 16 1 0 -0.875798 1.281942 -1.297451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075764 0.000000 3 C 1.388363 2.118569 0.000000 4 H 2.129650 2.433510 1.075145 0.000000 5 H 2.127267 3.055821 1.074154 1.806000 0.000000 6 C 1.380071 2.112619 2.416425 3.378125 2.704630 7 H 2.125598 2.429964 3.381627 4.249157 3.757041 8 H 2.127784 3.056867 2.710626 3.760015 2.556815 9 C 2.893248 3.583576 2.722710 3.525709 2.814747 10 H 3.583111 4.429939 3.234585 4.079535 2.952801 11 C 2.722907 3.235244 2.108691 2.545837 2.468769 12 H 3.525773 4.080043 2.545691 2.733844 2.635458 13 H 2.815181 2.953835 2.468968 2.635845 3.167926 14 C 2.722636 3.239874 3.207370 4.093295 3.496282 15 H 3.510112 4.072870 4.080976 5.043154 4.197430 16 H 2.801555 2.945468 3.493929 4.211761 4.055866 6 7 8 9 10 6 C 0.000000 7 H 1.075183 0.000000 8 H 1.073492 1.806337 0.000000 9 C 2.721876 3.509605 2.799709 0.000000 10 H 3.238886 4.072151 2.943189 1.075785 0.000000 11 C 3.206838 4.080622 3.493183 1.388297 2.118464 12 H 4.092781 5.042794 4.211222 2.129555 2.433350 13 H 3.495813 4.197124 4.055222 2.127253 3.055813 14 C 2.108690 2.527981 2.444482 1.380126 2.112815 15 H 2.527915 2.698651 2.584855 2.125611 2.430169 16 H 2.446008 2.586987 3.129416 2.127105 3.056480 11 12 13 14 15 11 C 0.000000 12 H 1.075138 0.000000 13 H 1.074164 1.806029 0.000000 14 C 2.416408 3.378094 2.704461 0.000000 15 H 3.381570 4.249081 3.756877 1.075158 0.000000 16 H 2.709575 3.758837 2.555441 1.073514 1.806850 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 -1.416435 -0.003141 -0.294869 2 1 0 -1.791388 -0.000623 -1.303170 3 6 0 -1.023839 1.208304 0.258142 4 1 0 -1.355213 2.123452 -0.198621 5 1 0 -0.876567 1.271675 1.320263 6 6 0 -1.022430 -1.208108 0.250485 7 1 0 -1.328596 -2.125572 -0.219132 8 1 0 -0.855504 -1.285025 1.308126 9 6 0 1.416012 0.000451 0.295142 10 1 0 1.790305 0.004176 1.303707 11 6 0 1.020645 1.210746 -0.258246 12 1 0 1.349638 2.126774 0.198457 13 1 0 0.873444 1.273551 -1.320421 14 6 0 1.025853 -1.205644 -0.250620 15 1 0 1.334213 -2.122228 0.219223 16 1 0 0.860830 -1.281832 -1.308635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5696953 3.8607634 2.4065191 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 229.8485815766 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) = -231.618048950 A.U. after 11 cycles Convg = 0.4313D-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 0.002467099 -0.002144625 -0.000022656 2 1 -0.000002919 0.000015101 -0.000160996 3 6 -0.006851643 0.001543723 -0.002400447 4 1 -0.001491074 -0.000411495 -0.000369208 5 1 -0.001146936 -0.000287498 -0.000434222 6 6 -0.004124798 0.001524630 -0.000507631 7 1 -0.000592764 0.000170623 -0.000012228 8 1 0.000207899 -0.000373384 -0.000071655 9 6 -0.002558845 -0.002088000 0.000054916 10 1 0.000016672 0.000026671 0.000154970 11 6 0.006868372 0.001499799 0.002399187 12 1 0.001498300 -0.000419742 0.000367728 13 1 0.001142912 -0.000284553 0.000437273 14 6 0.004069636 0.001272871 0.000494213 15 1 0.000602483 0.000196600 -0.000032537 16 1 -0.000104395 -0.000240721 0.000103292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006868372 RMS 0.001932409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001647105 RMS 0.000330722 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 --- -0.02216 0.00639 0.01476 0.01983 0.02549 Eigenvalues --- 0.02564 0.03340 0.03772 0.03895 0.03949 Eigenvalues --- 0.04191 0.04259 0.04292 0.04972 0.05015 Eigenvalues --- 0.05349 0.05369 0.05925 0.06187 0.06225 Eigenvalues --- 0.06278 0.06893 0.07228 0.07569 0.07943 Eigenvalues --- 0.10073 0.10408 0.12766 0.25363 0.25540 Eigenvalues --- 0.25844 0.27118 0.27593 0.28571 0.28653 Eigenvalues --- 0.28930 0.30808 0.32951 0.35879 0.36449 Eigenvalues --- 0.36482 0.36486 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R13 1 -0.33336 0.29640 -0.25562 -0.25551 0.21387 R11 R23 R20 R12 R14 1 0.21374 -0.16971 -0.16739 0.15442 0.15422 RFO step: Lambda0=2.589594115D-05 Lambda=-1.97591140D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.00945586 RMS(Int)= 0.00012169 Iteration 2 RMS(Cart)= 0.00008129 RMS(Int)= 0.00008461 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00015 0.00000 0.00020 0.00020 2.03310 R2 2.62363 -0.00009 0.00000 0.00008 0.00000 2.62363 R3 2.60796 0.00125 0.00000 0.00978 0.00967 2.61763 R4 5.14555 -0.00078 0.00000 -0.06215 -0.06208 5.08347 R5 5.14504 0.00011 0.00000 -0.05939 -0.05936 5.08567 R6 5.29417 0.00005 0.00000 -0.02728 -0.02720 5.26697 R7 2.03173 0.00054 0.00000 0.00069 0.00052 2.03225 R8 2.02986 0.00022 0.00000 0.00024 0.00004 2.02990 R9 5.14518 -0.00077 0.00000 -0.06231 -0.06224 5.08294 R10 3.98485 -0.00165 0.00000 -0.09878 -0.09876 3.88609 R11 4.81066 -0.00138 0.00000 -0.08414 -0.08405 4.72661 R12 4.66567 -0.00149 0.00000 -0.08391 -0.08384 4.58183 R13 4.81094 -0.00138 0.00000 -0.08411 -0.08402 4.72691 R14 4.66530 -0.00149 0.00000 -0.08398 -0.08391 4.58139 R15 2.03180 0.00031 0.00000 0.00073 0.00067 2.03247 R16 2.02861 -0.00002 0.00000 0.00115 0.00117 2.02978 R17 5.14360 0.00013 0.00000 -0.05914 -0.05913 5.08447 R18 3.98485 -0.00087 0.00000 -0.10060 -0.10070 3.88415 R19 4.77707 -0.00070 0.00000 -0.07641 -0.07643 4.70064 R20 4.62228 -0.00044 0.00000 -0.05669 -0.05670 4.56558 R21 4.77719 -0.00068 0.00000 -0.07603 -0.07605 4.70115 R22 5.29068 0.00005 0.00000 -0.02738 -0.02730 5.26338 R23 4.61940 -0.00043 0.00000 -0.05647 -0.05649 4.56291 R24 2.03294 0.00014 0.00000 0.00017 0.00017 2.03311 R25 2.62350 -0.00007 0.00000 0.00011 0.00003 2.62353 R26 2.60806 0.00121 0.00000 0.00970 0.00960 2.61766 R27 2.03172 0.00054 0.00000 0.00070 0.00053 2.03224 R28 2.02988 0.00022 0.00000 0.00023 0.00003 2.02991 R29 2.03175 0.00032 0.00000 0.00078 0.00071 2.03246 R30 2.02865 0.00001 0.00000 0.00113 0.00115 2.02980 A1 2.05993 0.00012 0.00000 0.00127 0.00123 2.06116 A2 2.06228 0.00002 0.00000 -0.00060 -0.00062 2.06166 A3 1.90024 0.00014 0.00000 0.00320 0.00323 1.90347 A4 1.90596 0.00005 0.00000 0.00217 0.00217 1.90812 A5 1.51599 0.00005 0.00000 -0.00077 -0.00073 1.51526 A6 2.12201 -0.00025 0.00000 -0.00723 -0.00746 2.11456 A7 1.69638 -0.00017 0.00000 -0.00572 -0.00571 1.69067 A8 1.88866 -0.00023 0.00000 -0.00801 -0.00810 1.88056 A9 1.69955 -0.00012 0.00000 -0.00679 -0.00680 1.69275 A10 0.91954 0.00021 0.00000 0.01154 0.01158 0.93112 A11 1.02489 0.00016 0.00000 0.00940 0.00938 1.03428 A12 2.07870 -0.00017 0.00000 -0.00306 -0.00315 2.07555 A13 2.07614 0.00012 0.00000 -0.00181 -0.00191 2.07423 A14 1.44216 0.00040 0.00000 0.00750 0.00751 1.44968 A15 2.17624 0.00062 0.00000 0.01949 0.01966 2.19590 A16 1.55649 0.00021 0.00000 0.00725 0.00725 1.56373 A17 1.99558 -0.00005 0.00000 -0.00486 -0.00488 1.99069 A18 2.29104 -0.00008 0.00000 0.00917 0.00919 2.30023 A19 1.54109 -0.00027 0.00000 -0.00273 -0.00280 1.53829 A20 1.51349 -0.00025 0.00000 -0.00142 -0.00149 1.51201 A21 1.46045 -0.00010 0.00000 0.00057 0.00058 1.46102 A22 1.44453 -0.00022 0.00000 -0.00120 -0.00127 1.44326 A23 2.12384 0.00013 0.00000 0.01117 0.01127 2.13511 A24 0.82968 0.00022 0.00000 0.01202 0.01212 0.84180 A25 0.83900 0.00025 0.00000 0.01242 0.01252 0.85153 A26 0.73625 0.00037 0.00000 0.01266 0.01280 0.74906 A27 2.08420 0.00005 0.00000 -0.00505 -0.00527 2.07893 A28 2.09011 -0.00029 0.00000 -0.00864 -0.00892 2.08119 A29 1.44504 -0.00012 0.00000 0.00501 0.00500 1.45004 A30 2.18584 0.00017 0.00000 0.01766 0.01777 2.20361 A31 1.99706 0.00015 0.00000 -0.00554 -0.00589 1.99117 A32 2.26680 0.00021 0.00000 0.01651 0.01657 2.28337 A33 1.52227 -0.00016 0.00000 0.00433 0.00430 1.52657 A34 1.48581 0.00003 0.00000 0.00558 0.00557 1.49138 A35 1.41143 0.00023 0.00000 0.01473 0.01471 1.42614 A36 2.10148 0.00028 0.00000 0.02458 0.02465 2.12613 A37 0.83064 0.00035 0.00000 0.01255 0.01264 0.84328 A38 0.84207 0.00020 0.00000 0.01081 0.01085 0.85292 A39 0.74284 0.00018 0.00000 0.01007 0.01012 0.75296 A40 0.91972 0.00021 0.00000 0.01155 0.01159 0.93131 A41 1.02576 0.00014 0.00000 0.00924 0.00922 1.03499 A42 1.89968 0.00014 0.00000 0.00312 0.00315 1.90283 A43 1.70014 -0.00013 0.00000 -0.00689 -0.00690 1.69324 A44 1.90563 0.00005 0.00000 0.00202 0.00202 1.90765 A45 1.69654 -0.00017 0.00000 -0.00566 -0.00565 1.69089 A46 1.51543 0.00006 0.00000 -0.00094 -0.00089 1.51454 A47 1.88961 -0.00024 0.00000 -0.00811 -0.00820 1.88142 A48 2.05983 0.00012 0.00000 0.00131 0.00127 2.06109 A49 2.06249 0.00003 0.00000 -0.00064 -0.00066 2.06183 A50 2.12201 -0.00025 0.00000 -0.00726 -0.00749 2.11452 A51 0.82966 0.00022 0.00000 0.01198 0.01208 0.84173 A52 0.83899 0.00024 0.00000 0.01241 0.01252 0.85151 A53 1.44205 0.00040 0.00000 0.00744 0.00745 1.44950 A54 2.29085 -0.00009 0.00000 0.00911 0.00913 2.29998 A55 1.46069 -0.00010 0.00000 0.00060 0.00061 1.46129 A56 0.73624 0.00037 0.00000 0.01265 0.01280 0.74904 A57 2.17606 0.00062 0.00000 0.01940 0.01956 2.19562 A58 1.54096 -0.00027 0.00000 -0.00274 -0.00282 1.53814 A59 1.44477 -0.00022 0.00000 -0.00115 -0.00122 1.44356 A60 1.55630 0.00021 0.00000 0.00718 0.00718 1.56348 A61 1.51329 -0.00025 0.00000 -0.00146 -0.00152 1.51177 A62 2.12410 0.00013 0.00000 0.01123 0.01133 2.13543 A63 2.07865 -0.00017 0.00000 -0.00299 -0.00308 2.07557 A64 2.07620 0.00012 0.00000 -0.00186 -0.00196 2.07424 A65 1.99562 -0.00004 0.00000 -0.00484 -0.00487 1.99076 A66 0.83047 0.00036 0.00000 0.01256 0.01265 0.84312 A67 0.84239 0.00019 0.00000 0.01071 0.01074 0.85313 A68 1.44450 -0.00010 0.00000 0.00511 0.00509 1.44960 A69 2.26647 0.00021 0.00000 0.01631 0.01637 2.28284 A70 0.74282 0.00019 0.00000 0.01014 0.01018 0.75300 A71 2.18509 0.00019 0.00000 0.01773 0.01783 2.20292 A72 1.52222 -0.00017 0.00000 0.00413 0.00410 1.52633 A73 1.41343 0.00019 0.00000 0.01449 0.01448 1.42791 A74 1.48509 0.00005 0.00000 0.00553 0.00552 1.49061 A75 2.10347 0.00025 0.00000 0.02448 0.02456 2.12803 A76 2.08418 0.00006 0.00000 -0.00509 -0.00530 2.07887 A77 2.08888 -0.00024 0.00000 -0.00806 -0.00837 2.08051 A78 1.99794 0.00009 0.00000 -0.00602 -0.00634 1.99160 D1 0.30321 0.00012 0.00000 0.01576 0.01578 0.31899 D2 2.88428 -0.00008 0.00000 -0.00452 -0.00453 2.87975 D3 -2.02790 0.00002 0.00000 0.00102 0.00102 -2.02688 D4 -1.61867 0.00015 0.00000 0.00619 0.00620 -1.61248 D5 -1.19400 0.00027 0.00000 0.01317 0.01329 -1.18071 D6 -3.14017 -0.00026 0.00000 -0.00903 -0.00895 3.13406 D7 -0.55910 -0.00046 0.00000 -0.02930 -0.02926 -0.58836 D8 0.81190 -0.00036 0.00000 -0.02376 -0.02371 0.78819 D9 1.22113 -0.00023 0.00000 -0.01860 -0.01854 1.20259 D10 1.64580 -0.00011 0.00000 -0.01162 -0.01144 1.63436 D11 2.33269 0.00011 0.00000 0.01513 0.01514 2.34783 D12 -1.36942 -0.00008 0.00000 -0.00515 -0.00517 -1.37460 D13 0.00158 0.00001 0.00000 0.00039 0.00037 0.00195 D14 0.41081 0.00015 0.00000 0.00556 0.00555 0.41636 D15 0.83548 0.00027 0.00000 0.01254 0.01264 0.84812 D16 1.98403 0.00010 0.00000 0.01075 0.01076 1.99478 D17 -1.71809 -0.00009 0.00000 -0.00953 -0.00955 -1.72764 D18 -0.34709 0.00000 0.00000 -0.00399 -0.00400 -0.35109 D19 0.06214 0.00014 0.00000 0.00118 0.00117 0.06332 D20 0.48682 0.00025 0.00000 0.00816 0.00827 0.49508 D21 -0.27827 -0.00008 0.00000 -0.02174 -0.02169 -0.29996 D22 -2.90236 0.00008 0.00000 0.02111 0.02103 -2.88134 D23 2.02758 0.00011 0.00000 -0.00046 -0.00044 2.02714 D24 1.62899 -0.00012 0.00000 -0.00517 -0.00518 1.62381 D25 -3.11768 0.00028 0.00000 0.00277 0.00274 -3.11494 D26 0.54141 0.00044 0.00000 0.04562 0.04546 0.58687 D27 -0.81184 0.00048 0.00000 0.02405 0.02399 -0.78784 D28 -1.21042 0.00024 0.00000 0.01934 0.01926 -1.19116 D29 -2.30391 -0.00018 0.00000 -0.02087 -0.02086 -2.32477 D30 1.35518 -0.00002 0.00000 0.02198 0.02186 1.37704 D31 0.00194 0.00001 0.00000 0.00041 0.00039 0.00233 D32 -0.39665 -0.00022 0.00000 -0.00430 -0.00434 -0.40099 D33 1.44765 -0.00020 0.00000 -0.00416 -0.00426 1.44339 D34 2.46202 0.00009 0.00000 0.00178 0.00179 2.46380 D35 -2.15359 -0.00004 0.00000 0.00205 0.00211 -2.15148 D36 1.98989 -0.00016 0.00000 -0.00462 -0.00467 1.98523 D37 -0.05285 0.00002 0.00000 -0.00151 -0.00153 -0.05437 D38 -2.68574 -0.00018 0.00000 -0.00698 -0.00710 -2.69284 D39 -1.67137 0.00011 0.00000 -0.00104 -0.00105 -1.67242 D40 -0.00380 -0.00002 0.00000 -0.00076 -0.00072 -0.00452 D41 -2.14350 -0.00014 0.00000 -0.00744 -0.00750 -2.15100 D42 2.09695 0.00004 0.00000 -0.00432 -0.00436 2.09259 D43 -3.08733 -0.00020 0.00000 -0.00125 -0.00131 -3.08865 D44 -2.07297 0.00010 0.00000 0.00469 0.00474 -2.06823 D45 -0.40539 -0.00004 0.00000 0.00497 0.00506 -0.40033 D46 -2.54509 -0.00015 0.00000 -0.00171 -0.00172 -2.54681 D47 1.69535 0.00002 0.00000 0.00141 0.00142 1.69678 D48 2.73940 -0.00015 0.00000 -0.00251 -0.00257 2.73683 D49 -2.52942 0.00014 0.00000 0.00343 0.00349 -2.52594 D50 -0.86184 0.00001 0.00000 0.00371 0.00381 -0.85803 D51 -3.00154 -0.00011 0.00000 -0.00297 -0.00297 -3.00451 D52 1.23890 0.00007 0.00000 0.00015 0.00017 1.23907 D53 -1.44102 -0.00001 0.00000 0.00467 0.00475 -1.43627 D54 -2.46269 -0.00001 0.00000 0.00181 0.00186 -2.46082 D55 2.14463 0.00004 0.00000 -0.00132 -0.00132 2.14330 D56 -1.99860 0.00011 0.00000 0.00267 0.00265 -1.99595 D57 2.69443 -0.00008 0.00000 0.00526 0.00539 2.69982 D58 1.67276 -0.00008 0.00000 0.00241 0.00251 1.67526 D59 -0.00311 -0.00002 0.00000 -0.00072 -0.00068 -0.00379 D60 2.13684 0.00004 0.00000 0.00327 0.00329 2.14014 D61 3.10534 -0.00020 0.00000 -0.00047 -0.00045 3.10488 D62 2.08367 -0.00020 0.00000 -0.00332 -0.00334 2.08033 D63 0.40779 -0.00015 0.00000 -0.00646 -0.00652 0.40127 D64 2.54775 -0.00009 0.00000 -0.00247 -0.00255 2.54520 D65 -0.40499 -0.00004 0.00000 0.00499 0.00508 -0.39991 D66 -0.86131 0.00000 0.00000 0.00362 0.00373 -0.85758 D67 -2.15322 -0.00004 0.00000 0.00221 0.00227 -2.15095 D68 -0.00312 -0.00002 0.00000 -0.00072 -0.00068 -0.00380 D69 -2.54495 -0.00016 0.00000 -0.00168 -0.00169 -2.54664 D70 -3.00127 -0.00011 0.00000 -0.00305 -0.00304 -3.00431 D71 1.99001 -0.00016 0.00000 -0.00446 -0.00450 1.98551 D72 -2.14307 -0.00014 0.00000 -0.00739 -0.00745 -2.15053 D73 1.69572 0.00003 0.00000 0.00148 0.00149 1.69721 D74 1.23940 0.00007 0.00000 0.00011 0.00013 1.23953 D75 -0.05251 0.00002 0.00000 -0.00130 -0.00132 -0.05384 D76 2.09759 0.00004 0.00000 -0.00424 -0.00428 2.09332 D77 -3.08708 -0.00020 0.00000 -0.00123 -0.00130 -3.08838 D78 2.73978 -0.00015 0.00000 -0.00260 -0.00266 2.73713 D79 1.44787 -0.00020 0.00000 -0.00401 -0.00411 1.44376 D80 -2.68521 -0.00018 0.00000 -0.00695 -0.00707 -2.69227 D81 -2.07272 0.00009 0.00000 0.00469 0.00473 -2.06799 D82 -2.52904 0.00014 0.00000 0.00332 0.00337 -2.52567 D83 2.46224 0.00009 0.00000 0.00190 0.00191 2.46415 D84 -1.67084 0.00011 0.00000 -0.00103 -0.00104 -1.67188 D85 0.40741 -0.00015 0.00000 -0.00649 -0.00655 0.40086 D86 2.14379 0.00005 0.00000 -0.00134 -0.00135 2.14244 D87 -0.00379 -0.00002 0.00000 -0.00076 -0.00072 -0.00451 D88 2.54801 -0.00010 0.00000 -0.00243 -0.00252 2.54550 D89 -1.99879 0.00010 0.00000 0.00271 0.00269 -1.99610 D90 2.13681 0.00003 0.00000 0.00329 0.00332 2.14013 D91 3.10526 -0.00021 0.00000 -0.00043 -0.00041 3.10485 D92 -1.44154 -0.00001 0.00000 0.00471 0.00479 -1.43674 D93 2.69406 -0.00008 0.00000 0.00529 0.00542 2.69948 D94 2.08348 -0.00019 0.00000 -0.00313 -0.00315 2.08033 D95 -2.46333 0.00000 0.00000 0.00202 0.00206 -2.46127 D96 1.67228 -0.00007 0.00000 0.00260 0.00268 1.67496 D97 -2.01410 -0.00019 0.00000 -0.00427 -0.00430 -2.01840 D98 -0.93634 0.00037 0.00000 0.01675 0.01689 -0.91945 D99 0.00192 0.00001 0.00000 0.00042 0.00040 0.00232 D100 0.41122 0.00014 0.00000 0.00555 0.00554 0.41676 D101 0.83583 0.00027 0.00000 0.01256 0.01267 0.84850 D102 2.33271 0.00011 0.00000 0.01507 0.01508 2.34779 D103 -1.36928 -0.00008 0.00000 -0.00513 -0.00516 -1.37443 D104 -0.34658 0.00000 0.00000 -0.00408 -0.00409 -0.35067 D105 0.06272 0.00013 0.00000 0.00105 0.00105 0.06377 D106 0.48733 0.00025 0.00000 0.00807 0.00818 0.49551 D107 1.98421 0.00009 0.00000 0.01058 0.01059 1.99480 D108 -1.71778 -0.00010 0.00000 -0.00963 -0.00965 -1.72742 D109 -2.02723 0.00002 0.00000 0.00117 0.00117 -2.02607 D110 -1.61794 0.00015 0.00000 0.00630 0.00630 -1.61163 D111 -1.19332 0.00027 0.00000 0.01331 0.01343 -1.17989 D112 0.30355 0.00012 0.00000 0.01582 0.01584 0.31940 D113 2.88475 -0.00007 0.00000 -0.00438 -0.00439 2.88036 D114 0.81298 -0.00037 0.00000 -0.02379 -0.02373 0.78925 D115 1.22228 -0.00024 0.00000 -0.01866 -0.01860 1.20368 D116 1.64689 -0.00012 0.00000 -0.01164 -0.01147 1.63542 D117 -3.13942 -0.00027 0.00000 -0.00913 -0.00906 3.13471 D118 -0.55822 -0.00046 0.00000 -0.02934 -0.02929 -0.58751 D119 0.00159 0.00001 0.00000 0.00039 0.00037 0.00196 D120 -0.39698 -0.00023 0.00000 -0.00441 -0.00445 -0.40143 D121 -2.30351 -0.00019 0.00000 -0.02070 -0.02069 -2.32420 D122 1.35611 -0.00002 0.00000 0.02205 0.02193 1.37805 D123 2.02702 0.00011 0.00000 -0.00066 -0.00064 2.02638 D124 1.62845 -0.00013 0.00000 -0.00546 -0.00546 1.62299 D125 -0.27808 -0.00009 0.00000 -0.02175 -0.02170 -0.29978 D126 -2.90164 0.00007 0.00000 0.02100 0.02093 -2.88071 D127 -0.81275 0.00048 0.00000 0.02401 0.02395 -0.78880 D128 -1.21133 0.00024 0.00000 0.01921 0.01914 -1.19219 D129 -3.11785 0.00028 0.00000 0.00292 0.00289 -3.11495 D130 0.54177 0.00045 0.00000 0.04567 0.04552 0.58729 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.049577 0.001800 NO RMS Displacement 0.009454 0.001200 NO Predicted change in Energy=-9.801172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402421 -0.001293 -0.314361 2 1 0 1.765379 -0.003832 -1.327153 3 6 0 1.000022 -1.209346 0.239023 4 1 0 1.327232 -2.125764 -0.218846 5 1 0 0.869297 -1.273862 1.303260 6 6 0 1.001024 1.206467 0.232394 7 1 0 1.311853 2.122651 -0.237471 8 1 0 0.867005 1.282512 1.295397 9 6 0 -1.401933 -0.001128 0.314642 10 1 0 -1.764090 -0.003776 1.327728 11 6 0 -1.000051 -1.209127 -0.239109 12 1 0 -1.327251 -2.125563 0.218719 13 1 0 -0.869609 -1.273445 -1.303398 14 6 0 -1.001097 1.206635 -0.232570 15 1 0 -1.311512 2.122800 0.237597 16 1 0 -0.868704 1.282047 -1.295832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 C 1.388363 2.119420 0.000000 4 H 2.127946 2.433704 1.075422 0.000000 5 H 2.126112 3.055325 1.074175 1.803399 0.000000 6 C 1.385188 2.116896 2.415823 3.378431 2.704836 7 H 2.127265 2.432082 3.380309 4.248484 3.755797 8 H 2.127475 3.056064 2.709793 3.757804 2.556387 9 C 2.874029 3.567543 2.689777 3.499575 2.784906 10 H 3.566967 4.416508 3.206087 4.055983 2.923772 11 C 2.690055 3.206896 2.056430 2.501375 2.424367 12 H 3.499686 4.056578 2.501213 2.690305 2.593539 13 H 2.785441 2.925004 2.424602 2.593995 3.133442 14 C 2.691222 3.211967 3.172356 4.065241 3.465546 15 H 3.490253 4.054413 4.055416 5.022112 4.174791 16 H 2.787159 2.931358 3.472025 4.194665 4.038390 6 7 8 9 10 6 C 0.000000 7 H 1.075537 0.000000 8 H 1.074113 1.803721 0.000000 9 C 2.690586 3.489971 2.785263 0.000000 10 H 3.210966 4.053759 2.928864 1.075876 0.000000 11 C 3.172021 4.055324 3.471149 1.388313 2.119341 12 H 4.064908 5.021982 4.193920 2.127910 2.433662 13 H 3.465241 4.174739 4.037633 2.126079 3.055320 14 C 2.055403 2.487739 2.414590 1.385208 2.117022 15 H 2.487472 2.666033 2.563389 2.127247 2.432188 16 H 2.416003 2.565457 3.118839 2.127086 3.055834 11 12 13 14 15 11 C 0.000000 12 H 1.075416 0.000000 13 H 1.074180 1.803436 0.000000 14 C 2.415771 3.378399 2.704581 0.000000 15 H 3.380236 4.248434 3.755586 1.075534 0.000000 16 H 2.709219 3.757118 2.555503 1.074123 1.803982 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 -1.408312 -0.001488 -0.286612 2 1 0 -1.791201 0.000536 -1.292039 3 6 0 -0.996646 1.207112 0.258703 4 1 0 -1.334031 2.123084 -0.192629 5 1 0 -0.845017 1.271841 1.320150 6 6 0 -0.994618 -1.208701 0.252127 7 1 0 -1.313465 -2.125309 -0.211497 8 1 0 -0.839536 -1.284528 1.312278 9 6 0 1.407912 0.002039 0.286896 10 1 0 1.789999 0.005201 1.292634 11 6 0 0.993595 1.209490 -0.258828 12 1 0 1.328572 2.126371 0.192438 13 1 0 0.842080 1.273595 -1.320335 14 6 0 0.997930 -1.206268 -0.252278 15 1 0 1.318767 -2.122008 0.211680 16 1 0 0.844668 -1.281895 -1.312718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5771189 3.9734489 2.4486874 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 231.0583452766 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) = -231.619010781 A.U. after 11 cycles Convg = 0.5206D-08 -V/T = 2.0018 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 0.002724175 -0.000635049 -0.000168017 2 1 0.000051072 -0.000030166 -0.000039760 3 6 -0.002713602 0.001144003 -0.000857490 4 1 -0.001320032 -0.000484449 -0.000406146 5 1 -0.000514109 -0.000268240 -0.000165330 6 6 -0.001953196 0.000240786 -0.000263251 7 1 -0.000469820 0.000194879 -0.000085923 8 1 -0.000007494 -0.000140250 -0.000185459 9 6 -0.002803643 -0.000614494 0.000164064 10 1 -0.000046505 -0.000020793 0.000037979 11 6 0.002734887 0.001121206 0.000862443 12 1 0.001324690 -0.000487962 0.000405812 13 1 0.000512761 -0.000268348 0.000166275 14 6 0.001905016 0.000119644 0.000276104 15 1 0.000469473 0.000203154 0.000055772 16 1 0.000106327 -0.000073921 0.000202928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002803643 RMS 0.001003594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000721770 RMS 0.000185494 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02195 0.00700 0.01466 0.01994 0.02529 Eigenvalues --- 0.02548 0.03322 0.03769 0.03868 0.03951 Eigenvalues --- 0.04180 0.04224 0.04301 0.04984 0.05019 Eigenvalues --- 0.05350 0.05416 0.05957 0.06182 0.06222 Eigenvalues --- 0.06317 0.06929 0.07302 0.07544 0.07962 Eigenvalues --- 0.10120 0.10499 0.12947 0.25128 0.25344 Eigenvalues --- 0.25680 0.26960 0.27424 0.28341 0.28472 Eigenvalues --- 0.28686 0.30709 0.32816 0.35671 0.36299 Eigenvalues --- 0.36482 0.36486 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R13 1 -0.33377 0.29716 -0.25572 -0.25559 0.21267 R11 R23 R20 R12 R14 1 0.21254 -0.17025 -0.16800 0.15408 0.15388 RFO step: Lambda0=3.175616996D-06 Lambda=-4.83300631D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00711169 RMS(Int)= 0.00007656 Iteration 2 RMS(Cart)= 0.00004890 RMS(Int)= 0.00005350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00005 0.00000 0.00010 0.00010 2.03320 R2 2.62363 0.00008 0.00000 0.00176 0.00175 2.62537 R3 2.61763 0.00049 0.00000 0.00702 0.00699 2.62462 R4 5.08347 -0.00003 0.00000 -0.03928 -0.03925 5.04422 R5 5.08567 0.00026 0.00000 -0.03674 -0.03673 5.04894 R6 5.26697 0.00005 0.00000 -0.01886 -0.01880 5.24817 R7 2.03225 0.00040 0.00000 0.00067 0.00054 2.03280 R8 2.02990 0.00010 0.00000 0.00014 0.00003 2.02993 R9 5.08294 -0.00002 0.00000 -0.03933 -0.03930 5.04364 R10 3.88609 -0.00065 0.00000 -0.07256 -0.07254 3.81355 R11 4.72661 -0.00072 0.00000 -0.06743 -0.06737 4.65923 R12 4.58183 -0.00064 0.00000 -0.06235 -0.06232 4.51952 R13 4.72691 -0.00072 0.00000 -0.06740 -0.06735 4.65957 R14 4.58139 -0.00063 0.00000 -0.06237 -0.06234 4.51905 R15 2.03247 0.00019 0.00000 0.00040 0.00036 2.03283 R16 2.02978 -0.00006 0.00000 0.00053 0.00053 2.03031 R17 5.08447 0.00028 0.00000 -0.03631 -0.03631 5.04816 R18 3.88415 -0.00033 0.00000 -0.07063 -0.07070 3.81345 R19 4.70064 -0.00033 0.00000 -0.05503 -0.05504 4.64560 R20 4.56558 -0.00033 0.00000 -0.04450 -0.04452 4.52107 R21 4.70115 -0.00031 0.00000 -0.05473 -0.05474 4.64640 R22 5.26338 0.00006 0.00000 -0.01818 -0.01811 5.24527 R23 4.56291 -0.00031 0.00000 -0.04379 -0.04381 4.51910 R24 2.03311 0.00005 0.00000 0.00009 0.00009 2.03320 R25 2.62353 0.00009 0.00000 0.00179 0.00178 2.62531 R26 2.61766 0.00047 0.00000 0.00696 0.00694 2.62460 R27 2.03224 0.00040 0.00000 0.00067 0.00055 2.03279 R28 2.02991 0.00010 0.00000 0.00013 0.00002 2.02993 R29 2.03246 0.00019 0.00000 0.00043 0.00038 2.03285 R30 2.02980 -0.00003 0.00000 0.00050 0.00050 2.03030 A1 2.06116 0.00012 0.00000 0.00092 0.00090 2.06206 A2 2.06166 0.00009 0.00000 -0.00005 -0.00006 2.06160 A3 1.90347 0.00011 0.00000 0.00297 0.00299 1.90646 A4 1.90812 0.00007 0.00000 0.00218 0.00219 1.91031 A5 1.51526 0.00009 0.00000 0.00035 0.00038 1.51564 A6 2.11456 -0.00030 0.00000 -0.00725 -0.00744 2.10712 A7 1.69067 -0.00024 0.00000 -0.00714 -0.00716 1.68351 A8 1.88056 -0.00023 0.00000 -0.00888 -0.00893 1.87163 A9 1.69275 -0.00021 0.00000 -0.00720 -0.00722 1.68552 A10 0.93112 0.00000 0.00000 0.00713 0.00712 0.93823 A11 1.03428 0.00001 0.00000 0.00597 0.00594 1.04022 A12 2.07555 -0.00007 0.00000 -0.00127 -0.00130 2.07425 A13 2.07423 0.00011 0.00000 -0.00150 -0.00157 2.07266 A14 1.44968 0.00031 0.00000 0.00811 0.00813 1.45780 A15 2.19590 0.00043 0.00000 0.01816 0.01828 2.21418 A16 1.56373 0.00016 0.00000 0.00793 0.00793 1.57166 A17 1.99069 -0.00002 0.00000 -0.00392 -0.00393 1.98676 A18 2.30023 -0.00023 0.00000 0.00252 0.00250 2.30273 A19 1.53829 -0.00034 0.00000 -0.00652 -0.00658 1.53171 A20 1.51201 -0.00027 0.00000 -0.00461 -0.00465 1.50735 A21 1.46102 -0.00008 0.00000 0.00059 0.00060 1.46163 A22 1.44326 -0.00016 0.00000 -0.00201 -0.00207 1.44119 A23 2.13511 0.00003 0.00000 0.00792 0.00797 2.14309 A24 0.84180 0.00013 0.00000 0.00946 0.00951 0.85131 A25 0.85153 0.00011 0.00000 0.00901 0.00905 0.86058 A26 0.74906 0.00021 0.00000 0.01016 0.01026 0.75931 A27 2.07893 -0.00006 0.00000 -0.00331 -0.00344 2.07548 A28 2.08119 -0.00004 0.00000 -0.00640 -0.00654 2.07465 A29 1.45004 0.00014 0.00000 0.00624 0.00626 1.45629 A30 2.20361 0.00020 0.00000 0.01514 0.01522 2.21884 A31 1.99117 0.00007 0.00000 -0.00461 -0.00476 1.98641 A32 2.28337 -0.00002 0.00000 0.01003 0.01004 2.29341 A33 1.52657 -0.00014 0.00000 0.00117 0.00115 1.52772 A34 1.49138 -0.00006 0.00000 0.00325 0.00323 1.49461 A35 1.42614 0.00001 0.00000 0.00850 0.00848 1.43462 A36 2.12613 0.00005 0.00000 0.01557 0.01562 2.14175 A37 0.84328 0.00011 0.00000 0.00867 0.00870 0.85198 A38 0.85292 0.00008 0.00000 0.00741 0.00743 0.86035 A39 0.75296 0.00009 0.00000 0.00748 0.00753 0.76048 A40 0.93131 0.00000 0.00000 0.00710 0.00709 0.93840 A41 1.03499 -0.00001 0.00000 0.00571 0.00569 1.04067 A42 1.90283 0.00011 0.00000 0.00296 0.00298 1.90580 A43 1.69324 -0.00022 0.00000 -0.00737 -0.00739 1.68585 A44 1.90765 0.00007 0.00000 0.00206 0.00206 1.90971 A45 1.69089 -0.00024 0.00000 -0.00712 -0.00714 1.68376 A46 1.51454 0.00009 0.00000 0.00027 0.00029 1.51483 A47 1.88142 -0.00025 0.00000 -0.00911 -0.00916 1.87226 A48 2.06109 0.00012 0.00000 0.00097 0.00094 2.06203 A49 2.06183 0.00009 0.00000 -0.00016 -0.00018 2.06165 A50 2.11452 -0.00031 0.00000 -0.00726 -0.00745 2.10707 A51 0.84173 0.00013 0.00000 0.00943 0.00948 0.85122 A52 0.85151 0.00011 0.00000 0.00901 0.00905 0.86056 A53 1.44950 0.00031 0.00000 0.00808 0.00810 1.45761 A54 2.29998 -0.00023 0.00000 0.00248 0.00246 2.30244 A55 1.46129 -0.00008 0.00000 0.00059 0.00061 1.46190 A56 0.74904 0.00021 0.00000 0.01016 0.01026 0.75930 A57 2.19562 0.00043 0.00000 0.01812 0.01824 2.21386 A58 1.53814 -0.00033 0.00000 -0.00653 -0.00659 1.53155 A59 1.44356 -0.00016 0.00000 -0.00198 -0.00204 1.44152 A60 1.56348 0.00016 0.00000 0.00790 0.00791 1.57139 A61 1.51177 -0.00027 0.00000 -0.00464 -0.00468 1.50709 A62 2.13543 0.00003 0.00000 0.00795 0.00800 2.14343 A63 2.07557 -0.00007 0.00000 -0.00123 -0.00125 2.07432 A64 2.07424 0.00011 0.00000 -0.00153 -0.00160 2.07264 A65 1.99076 -0.00002 0.00000 -0.00391 -0.00392 1.98683 A66 0.84312 0.00011 0.00000 0.00870 0.00874 0.85186 A67 0.85313 0.00007 0.00000 0.00729 0.00730 0.86044 A68 1.44960 0.00015 0.00000 0.00641 0.00642 1.45601 A69 2.28284 -0.00002 0.00000 0.00992 0.00993 2.29277 A70 0.75300 0.00010 0.00000 0.00750 0.00753 0.76054 A71 2.20292 0.00022 0.00000 0.01532 0.01540 2.21832 A72 1.52633 -0.00015 0.00000 0.00102 0.00100 1.52733 A73 1.42791 -0.00003 0.00000 0.00799 0.00797 1.43588 A74 1.49061 -0.00005 0.00000 0.00329 0.00327 1.49388 A75 2.12803 0.00002 0.00000 0.01511 0.01515 2.14318 A76 2.07887 -0.00006 0.00000 -0.00334 -0.00347 2.07541 A77 2.08051 0.00002 0.00000 -0.00585 -0.00600 2.07451 A78 1.99160 0.00002 0.00000 -0.00497 -0.00510 1.98651 D1 0.31899 -0.00007 0.00000 0.00957 0.00959 0.32858 D2 2.87975 -0.00005 0.00000 -0.00406 -0.00408 2.87568 D3 -2.02688 0.00002 0.00000 0.00172 0.00172 -2.02516 D4 -1.61248 0.00013 0.00000 0.00496 0.00495 -1.60752 D5 -1.18071 0.00014 0.00000 0.01039 0.01046 -1.17025 D6 3.13406 -0.00037 0.00000 -0.01244 -0.01236 3.12170 D7 -0.58836 -0.00034 0.00000 -0.02607 -0.02602 -0.61439 D8 0.78819 -0.00028 0.00000 -0.02030 -0.02023 0.76796 D9 1.20259 -0.00017 0.00000 -0.01705 -0.01700 1.18560 D10 1.63436 -0.00016 0.00000 -0.01162 -0.01149 1.62287 D11 2.34783 -0.00010 0.00000 0.00788 0.00790 2.35572 D12 -1.37460 -0.00007 0.00000 -0.00575 -0.00577 -1.38037 D13 0.00195 0.00000 0.00000 0.00003 0.00002 0.00198 D14 0.41636 0.00010 0.00000 0.00327 0.00326 0.41962 D15 0.84812 0.00012 0.00000 0.00870 0.00877 0.85689 D16 1.99478 -0.00006 0.00000 0.00527 0.00528 2.00007 D17 -1.72764 -0.00003 0.00000 -0.00836 -0.00838 -1.73602 D18 -0.35109 0.00003 0.00000 -0.00258 -0.00259 -0.35368 D19 0.06332 0.00014 0.00000 0.00066 0.00065 0.06396 D20 0.49508 0.00016 0.00000 0.00609 0.00616 0.50124 D21 -0.29996 -0.00003 0.00000 -0.01610 -0.01608 -0.31605 D22 -2.88134 0.00000 0.00000 0.01315 0.01312 -2.86822 D23 2.02714 0.00002 0.00000 -0.00119 -0.00119 2.02595 D24 1.62381 -0.00012 0.00000 -0.00452 -0.00451 1.61930 D25 -3.11494 0.00026 0.00000 0.00575 0.00569 -3.10925 D26 0.58687 0.00029 0.00000 0.03500 0.03489 0.62176 D27 -0.78784 0.00032 0.00000 0.02065 0.02058 -0.76726 D28 -1.19116 0.00017 0.00000 0.01733 0.01726 -1.17390 D29 -2.32477 -0.00006 0.00000 -0.01493 -0.01493 -2.33970 D30 1.37704 -0.00003 0.00000 0.01432 0.01427 1.39131 D31 0.00233 -0.00001 0.00000 -0.00003 -0.00004 0.00229 D32 -0.40099 -0.00015 0.00000 -0.00335 -0.00336 -0.40435 D33 1.44339 -0.00012 0.00000 -0.00432 -0.00439 1.43899 D34 2.46380 0.00006 0.00000 0.00103 0.00103 2.46484 D35 -2.15148 -0.00003 0.00000 0.00258 0.00262 -2.14885 D36 1.98523 -0.00014 0.00000 -0.00473 -0.00475 1.98047 D37 -0.05437 0.00004 0.00000 -0.00071 -0.00072 -0.05509 D38 -2.69284 -0.00008 0.00000 -0.00681 -0.00691 -2.69975 D39 -1.67242 0.00010 0.00000 -0.00146 -0.00149 -1.67391 D40 -0.00452 0.00001 0.00000 0.00009 0.00010 -0.00441 D41 -2.15100 -0.00010 0.00000 -0.00723 -0.00727 -2.15827 D42 2.09259 0.00008 0.00000 -0.00320 -0.00324 2.08935 D43 -3.08865 -0.00010 0.00000 -0.00208 -0.00214 -3.09079 D44 -2.06823 0.00008 0.00000 0.00327 0.00329 -2.06494 D45 -0.40033 -0.00001 0.00000 0.00482 0.00488 -0.39545 D46 -2.54681 -0.00012 0.00000 -0.00250 -0.00250 -2.54930 D47 1.69678 0.00005 0.00000 0.00153 0.00154 1.69831 D48 2.73683 -0.00008 0.00000 -0.00284 -0.00290 2.73393 D49 -2.52594 0.00010 0.00000 0.00251 0.00253 -2.52341 D50 -0.85803 0.00001 0.00000 0.00406 0.00412 -0.85392 D51 -3.00451 -0.00010 0.00000 -0.00326 -0.00326 -3.00777 D52 1.23907 0.00007 0.00000 0.00077 0.00077 1.23984 D53 -1.43627 0.00000 0.00000 0.00344 0.00350 -1.43277 D54 -2.46082 -0.00005 0.00000 0.00068 0.00070 -2.46012 D55 2.14330 0.00005 0.00000 -0.00172 -0.00174 2.14156 D56 -1.99595 0.00010 0.00000 0.00383 0.00383 -1.99212 D57 2.69982 -0.00004 0.00000 0.00513 0.00523 2.70505 D58 1.67526 -0.00008 0.00000 0.00238 0.00243 1.67770 D59 -0.00379 0.00001 0.00000 -0.00002 0.00000 -0.00380 D60 2.14014 0.00006 0.00000 0.00552 0.00556 2.14570 D61 3.10488 -0.00009 0.00000 -0.00043 -0.00040 3.10448 D62 2.08033 -0.00013 0.00000 -0.00319 -0.00319 2.07713 D63 0.40127 -0.00004 0.00000 -0.00559 -0.00563 0.39564 D64 2.54520 0.00001 0.00000 -0.00004 -0.00006 2.54514 D65 -0.39991 -0.00002 0.00000 0.00476 0.00482 -0.39509 D66 -0.85758 0.00000 0.00000 0.00392 0.00398 -0.85361 D67 -2.15095 -0.00003 0.00000 0.00268 0.00272 -2.14822 D68 -0.00380 0.00001 0.00000 -0.00002 -0.00001 -0.00380 D69 -2.54664 -0.00012 0.00000 -0.00254 -0.00254 -2.54918 D70 -3.00431 -0.00010 0.00000 -0.00338 -0.00338 -3.00769 D71 1.98551 -0.00013 0.00000 -0.00462 -0.00463 1.98087 D72 -2.15053 -0.00010 0.00000 -0.00732 -0.00736 -2.15789 D73 1.69721 0.00005 0.00000 0.00150 0.00150 1.69871 D74 1.23953 0.00007 0.00000 0.00066 0.00066 1.24019 D75 -0.05384 0.00004 0.00000 -0.00058 -0.00059 -0.05442 D76 2.09332 0.00008 0.00000 -0.00328 -0.00332 2.09000 D77 -3.08838 -0.00010 0.00000 -0.00214 -0.00220 -3.09059 D78 2.73713 -0.00008 0.00000 -0.00299 -0.00304 2.73408 D79 1.44376 -0.00011 0.00000 -0.00422 -0.00430 1.43946 D80 -2.69227 -0.00008 0.00000 -0.00692 -0.00703 -2.69930 D81 -2.06799 0.00007 0.00000 0.00320 0.00321 -2.06478 D82 -2.52567 0.00009 0.00000 0.00235 0.00237 -2.52329 D83 2.46415 0.00006 0.00000 0.00112 0.00112 2.46527 D84 -1.67188 0.00010 0.00000 -0.00158 -0.00161 -1.67349 D85 0.40086 -0.00004 0.00000 -0.00553 -0.00557 0.39528 D86 2.14244 0.00005 0.00000 -0.00159 -0.00161 2.14083 D87 -0.00451 0.00001 0.00000 0.00009 0.00011 -0.00441 D88 2.54550 0.00001 0.00000 -0.00003 -0.00005 2.54544 D89 -1.99610 0.00010 0.00000 0.00390 0.00391 -1.99219 D90 2.14013 0.00006 0.00000 0.00559 0.00562 2.14575 D91 3.10485 -0.00009 0.00000 -0.00037 -0.00033 3.10452 D92 -1.43674 0.00000 0.00000 0.00357 0.00363 -1.43312 D93 2.69948 -0.00004 0.00000 0.00525 0.00534 2.70483 D94 2.08033 -0.00013 0.00000 -0.00306 -0.00307 2.07726 D95 -2.46127 -0.00004 0.00000 0.00087 0.00089 -2.46038 D96 1.67496 -0.00008 0.00000 0.00255 0.00261 1.67757 D97 -2.01840 -0.00016 0.00000 -0.00420 -0.00421 -2.02261 D98 -0.91945 0.00020 0.00000 0.01207 0.01212 -0.90733 D99 0.00232 0.00000 0.00000 -0.00002 -0.00003 0.00229 D100 0.41676 0.00010 0.00000 0.00319 0.00318 0.41993 D101 0.84850 0.00011 0.00000 0.00865 0.00871 0.85721 D102 2.34779 -0.00010 0.00000 0.00778 0.00780 2.35559 D103 -1.37443 -0.00007 0.00000 -0.00580 -0.00583 -1.38026 D104 -0.35067 0.00003 0.00000 -0.00273 -0.00273 -0.35340 D105 0.06377 0.00014 0.00000 0.00049 0.00048 0.06424 D106 0.49551 0.00015 0.00000 0.00595 0.00601 0.50152 D107 1.99480 -0.00006 0.00000 0.00508 0.00510 1.99989 D108 -1.72742 -0.00003 0.00000 -0.00850 -0.00853 -1.73595 D109 -2.02607 0.00002 0.00000 0.00178 0.00179 -2.02428 D110 -1.61163 0.00013 0.00000 0.00500 0.00499 -1.60664 D111 -1.17989 0.00014 0.00000 0.01046 0.01053 -1.16936 D112 0.31940 -0.00008 0.00000 0.00959 0.00961 0.32901 D113 2.88036 -0.00005 0.00000 -0.00399 -0.00401 2.87635 D114 0.78925 -0.00028 0.00000 -0.02052 -0.02045 0.76880 D115 1.20368 -0.00018 0.00000 -0.01730 -0.01724 1.18644 D116 1.63542 -0.00016 0.00000 -0.01184 -0.01170 1.62372 D117 3.13471 -0.00038 0.00000 -0.01271 -0.01262 3.12209 D118 -0.58751 -0.00035 0.00000 -0.02629 -0.02624 -0.61375 D119 0.00196 -0.00001 0.00000 0.00003 0.00002 0.00198 D120 -0.40143 -0.00016 0.00000 -0.00338 -0.00338 -0.40481 D121 -2.32420 -0.00006 0.00000 -0.01484 -0.01483 -2.33903 D122 1.37805 -0.00003 0.00000 0.01416 0.01412 1.39217 D123 2.02638 0.00002 0.00000 -0.00131 -0.00130 2.02508 D124 1.62299 -0.00013 0.00000 -0.00471 -0.00470 1.61829 D125 -0.29978 -0.00004 0.00000 -0.01617 -0.01615 -0.31593 D126 -2.88071 0.00000 0.00000 0.01283 0.01280 -2.86791 D127 -0.78880 0.00032 0.00000 0.02080 0.02073 -0.76807 D128 -1.19219 0.00017 0.00000 0.01740 0.01733 -1.17486 D129 -3.11495 0.00026 0.00000 0.00594 0.00587 -3.10908 D130 0.58729 0.00030 0.00000 0.03494 0.03483 0.62212 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.038750 0.001800 NO RMS Displacement 0.007113 0.001200 NO Predicted change in Energy=-2.536854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398306 -0.001840 -0.315425 2 1 0 1.762238 -0.004051 -1.327924 3 6 0 0.981496 -1.207956 0.233823 4 1 0 1.306778 -2.126062 -0.222713 5 1 0 0.853271 -1.274134 1.298277 6 6 0 0.982771 1.206795 0.228213 7 1 0 1.298776 2.123067 -0.238451 8 1 0 0.860612 1.281946 1.292992 9 6 0 -1.397976 -0.001771 0.315628 10 1 0 -1.761046 -0.003966 1.328437 11 6 0 -0.981596 -1.207872 -0.233894 12 1 0 -1.306746 -2.126005 0.222673 13 1 0 -0.853670 -1.273899 -1.298395 14 6 0 -0.982875 1.206811 -0.228434 15 1 0 -1.298406 2.123083 0.238571 16 1 0 -0.861948 1.281831 -1.293356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075921 0.000000 3 C 1.389287 2.120849 0.000000 4 H 2.128213 2.435542 1.075710 0.000000 5 H 2.125990 3.055530 1.074190 1.801349 0.000000 6 C 1.388888 2.120208 2.414758 3.378794 2.704962 7 H 2.128629 2.434416 3.379263 4.249166 3.755127 8 H 2.127023 3.055473 2.708517 3.756453 2.556096 9 C 2.866604 3.562052 2.668981 3.481108 2.766337 10 H 3.561432 4.412458 3.188936 4.039914 2.906698 11 C 2.669287 3.189783 2.018041 2.465736 2.391376 12 H 3.481225 4.040507 2.465560 2.651202 2.558961 13 H 2.766904 2.907982 2.391625 2.559454 3.107467 14 C 2.671783 3.195420 3.146988 4.043585 3.443453 15 H 3.477710 4.043037 4.036558 5.005497 4.158579 16 H 2.777213 2.922506 3.453926 4.178922 4.023866 6 7 8 9 10 6 C 0.000000 7 H 1.075727 0.000000 8 H 1.074395 1.801329 0.000000 9 C 2.671372 3.477701 2.775678 0.000000 10 H 3.194522 4.042514 2.920260 1.075922 0.000000 11 C 3.146887 4.036740 3.453159 1.389253 2.120804 12 H 4.043448 5.005595 4.178176 2.128223 2.435601 13 H 3.443384 4.158832 4.023232 2.125947 3.055538 14 C 2.017992 2.458771 2.391407 1.388878 2.120231 15 H 2.458345 2.640625 2.545717 2.128581 2.434375 16 H 2.392445 2.547397 3.107476 2.126920 3.055397 11 12 13 14 15 11 C 0.000000 12 H 1.075706 0.000000 13 H 1.074191 1.801391 0.000000 14 C 2.414689 3.378765 2.704706 0.000000 15 H 3.379179 4.249126 3.754936 1.075737 0.000000 16 H 2.708394 3.756266 2.555749 1.074388 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 -1.405979 0.000174 -0.279165 2 1 0 -1.795964 0.002100 -1.281918 3 6 0 -0.975915 1.206590 0.259095 4 1 0 -1.313502 2.124460 -0.188902 5 1 0 -0.820261 1.272899 1.319878 6 6 0 -0.975724 -1.208161 0.253580 7 1 0 -1.303075 -2.124663 -0.204736 8 1 0 -0.826032 -1.283186 1.314847 9 6 0 1.405680 0.001994 0.279394 10 1 0 1.794809 0.004473 1.282480 11 6 0 0.974431 1.207794 -0.259211 12 1 0 1.310661 2.126163 0.188775 13 1 0 0.818985 1.273692 -1.320051 14 6 0 0.977460 -1.206887 -0.253726 15 1 0 1.305569 -2.122930 0.204989 16 1 0 0.829096 -1.282033 -1.315164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848323 4.0504240 2.4768112 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 231.8898879353 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) = -231.619265096 A.U. after 11 cycles Convg = 0.4417D-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 0.001917401 0.000151137 -0.000217507 2 1 0.000111827 -0.000061456 0.000049604 3 6 0.000220349 0.000799317 0.000289024 4 1 -0.000842250 -0.000381231 -0.000337110 5 1 0.000109745 -0.000216052 0.000072454 6 6 0.000129181 -0.000543372 0.000206427 7 1 -0.000262937 0.000239458 -0.000166383 8 1 -0.000055500 0.000013398 -0.000110491 9 6 -0.001967481 0.000151425 0.000195722 10 1 -0.000118330 -0.000059089 -0.000051442 11 6 -0.000197364 0.000792389 -0.000280918 12 1 0.000842339 -0.000381015 0.000336106 13 1 -0.000107903 -0.000218823 -0.000072980 14 6 -0.000156100 -0.000545884 -0.000169845 15 1 0.000250919 0.000236532 0.000146887 16 1 0.000126103 0.000023268 0.000110452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967481 RMS 0.000507112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000325087 RMS 0.000110621 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02175 0.00771 0.01457 0.02002 0.02507 Eigenvalues --- 0.02550 0.03311 0.03768 0.03854 0.03947 Eigenvalues --- 0.04175 0.04198 0.04310 0.04986 0.05020 Eigenvalues --- 0.05355 0.05459 0.05979 0.06158 0.06209 Eigenvalues --- 0.06364 0.06961 0.07367 0.07515 0.07981 Eigenvalues --- 0.10153 0.10566 0.13095 0.24985 0.25205 Eigenvalues --- 0.25580 0.26869 0.27307 0.28193 0.28350 Eigenvalues --- 0.28522 0.30651 0.32721 0.35523 0.36183 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R13 1 -0.33290 0.29923 -0.25485 -0.25471 0.21263 R11 R23 R20 R12 R14 1 0.21249 -0.16992 -0.16770 0.15511 0.15491 RFO step: Lambda0=6.552293991D-08 Lambda=-3.33272572D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095025 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00001 0.00000 -0.00002 -0.00002 2.03317 R2 2.62537 0.00004 0.00000 0.00052 0.00052 2.62590 R3 2.62462 -0.00002 0.00000 0.00058 0.00058 2.62520 R4 5.04422 0.00032 0.00000 0.00326 0.00327 5.04749 R5 5.04894 0.00030 0.00000 0.00265 0.00265 5.05159 R6 5.24817 0.00007 0.00000 0.00043 0.00043 5.24860 R7 2.03280 0.00022 0.00000 0.00024 0.00024 2.03304 R8 2.02993 0.00002 0.00000 0.00007 0.00007 2.02999 R9 5.04364 0.00033 0.00000 0.00333 0.00334 5.04698 R10 3.81355 0.00008 0.00000 -0.00089 -0.00089 3.81266 R11 4.65923 -0.00016 0.00000 -0.00554 -0.00554 4.65369 R12 4.51952 0.00005 0.00000 -0.00089 -0.00089 4.51863 R13 4.65957 -0.00016 0.00000 -0.00554 -0.00554 4.65402 R14 4.51905 0.00005 0.00000 -0.00086 -0.00086 4.51818 R15 2.03283 0.00013 0.00000 0.00020 0.00020 2.03303 R16 2.03031 -0.00007 0.00000 -0.00016 -0.00016 2.03015 R17 5.04816 0.00031 0.00000 0.00282 0.00282 5.05099 R18 3.81345 0.00013 0.00000 -0.00158 -0.00158 3.81187 R19 4.64560 0.00003 0.00000 -0.00246 -0.00247 4.64313 R20 4.52107 -0.00010 0.00000 -0.00352 -0.00352 4.51754 R21 4.64640 0.00003 0.00000 -0.00250 -0.00250 4.64391 R22 5.24527 0.00008 0.00000 0.00102 0.00102 5.24629 R23 4.51910 -0.00008 0.00000 -0.00309 -0.00309 4.51601 R24 2.03320 -0.00001 0.00000 -0.00002 -0.00002 2.03318 R25 2.62531 0.00004 0.00000 0.00054 0.00054 2.62585 R26 2.62460 -0.00003 0.00000 0.00058 0.00058 2.62518 R27 2.03279 0.00021 0.00000 0.00024 0.00024 2.03303 R28 2.02993 0.00002 0.00000 0.00007 0.00007 2.02999 R29 2.03285 0.00013 0.00000 0.00019 0.00019 2.03304 R30 2.03030 -0.00005 0.00000 -0.00016 -0.00016 2.03014 A1 2.06206 0.00009 0.00000 0.00012 0.00012 2.06218 A2 2.06160 0.00010 0.00000 0.00040 0.00040 2.06200 A3 1.90646 0.00006 0.00000 0.00056 0.00056 1.90702 A4 1.91031 0.00006 0.00000 0.00050 0.00050 1.91081 A5 1.51564 0.00008 0.00000 0.00060 0.00060 1.51624 A6 2.10712 -0.00024 0.00000 -0.00153 -0.00154 2.10558 A7 1.68351 -0.00021 0.00000 -0.00193 -0.00193 1.68158 A8 1.87163 -0.00017 0.00000 -0.00196 -0.00196 1.86967 A9 1.68552 -0.00020 0.00000 -0.00215 -0.00215 1.68337 A10 0.93823 -0.00013 0.00000 -0.00082 -0.00082 0.93742 A11 1.04022 -0.00009 0.00000 -0.00058 -0.00058 1.03963 A12 2.07425 -0.00002 0.00000 0.00070 0.00070 2.07495 A13 2.07266 0.00009 0.00000 0.00020 0.00020 2.07286 A14 1.45780 0.00020 0.00000 0.00196 0.00196 1.45977 A15 2.21418 0.00020 0.00000 0.00280 0.00280 2.21698 A16 1.57166 0.00009 0.00000 0.00200 0.00200 1.57366 A17 1.98676 -0.00001 0.00000 -0.00032 -0.00033 1.98643 A18 2.30273 -0.00026 0.00000 -0.00349 -0.00349 2.29924 A19 1.53171 -0.00027 0.00000 -0.00348 -0.00348 1.52824 A20 1.50735 -0.00021 0.00000 -0.00301 -0.00301 1.50434 A21 1.46163 -0.00001 0.00000 0.00052 0.00052 1.46215 A22 1.44119 -0.00007 0.00000 -0.00071 -0.00071 1.44048 A23 2.14309 -0.00002 0.00000 -0.00004 -0.00004 2.14304 A24 0.85131 0.00002 0.00000 0.00038 0.00038 0.85170 A25 0.86058 -0.00001 0.00000 -0.00016 -0.00016 0.86042 A26 0.75931 0.00005 0.00000 0.00057 0.00057 0.75989 A27 2.07548 -0.00008 0.00000 0.00014 0.00014 2.07562 A28 2.07465 0.00011 0.00000 -0.00005 -0.00005 2.07460 A29 1.45629 0.00021 0.00000 0.00213 0.00214 1.45843 A30 2.21884 0.00015 0.00000 0.00225 0.00225 2.22109 A31 1.98641 0.00002 0.00000 -0.00027 -0.00027 1.98614 A32 2.29341 -0.00015 0.00000 -0.00114 -0.00114 2.29227 A33 1.52772 -0.00012 0.00000 -0.00145 -0.00145 1.52627 A34 1.49461 -0.00011 0.00000 -0.00061 -0.00061 1.49400 A35 1.43462 -0.00011 0.00000 -0.00075 -0.00075 1.43387 A36 2.14175 -0.00009 0.00000 -0.00051 -0.00051 2.14124 A37 0.85198 -0.00004 0.00000 0.00006 0.00006 0.85204 A38 0.86035 -0.00001 0.00000 0.00000 0.00000 0.86035 A39 0.76048 0.00002 0.00000 0.00045 0.00045 0.76093 A40 0.93840 -0.00013 0.00000 -0.00085 -0.00085 0.93755 A41 1.04067 -0.00010 0.00000 -0.00069 -0.00069 1.03998 A42 1.90580 0.00006 0.00000 0.00060 0.00060 1.90640 A43 1.68585 -0.00020 0.00000 -0.00223 -0.00223 1.68362 A44 1.90971 0.00006 0.00000 0.00050 0.00050 1.91021 A45 1.68376 -0.00021 0.00000 -0.00196 -0.00196 1.68179 A46 1.51483 0.00008 0.00000 0.00065 0.00065 1.51548 A47 1.87226 -0.00018 0.00000 -0.00208 -0.00208 1.87018 A48 2.06203 0.00009 0.00000 0.00013 0.00013 2.06216 A49 2.06165 0.00011 0.00000 0.00034 0.00034 2.06200 A50 2.10707 -0.00025 0.00000 -0.00152 -0.00152 2.10555 A51 0.85122 0.00002 0.00000 0.00039 0.00039 0.85161 A52 0.86056 -0.00001 0.00000 -0.00016 -0.00016 0.86040 A53 1.45761 0.00020 0.00000 0.00198 0.00198 1.45959 A54 2.30244 -0.00026 0.00000 -0.00348 -0.00348 2.29896 A55 1.46190 -0.00002 0.00000 0.00051 0.00051 1.46241 A56 0.75930 0.00005 0.00000 0.00057 0.00057 0.75987 A57 2.21386 0.00021 0.00000 0.00283 0.00283 2.21668 A58 1.53155 -0.00026 0.00000 -0.00348 -0.00348 1.52808 A59 1.44152 -0.00007 0.00000 -0.00073 -0.00073 1.44079 A60 1.57139 0.00009 0.00000 0.00202 0.00202 1.57341 A61 1.50709 -0.00021 0.00000 -0.00300 -0.00300 1.50408 A62 2.14343 -0.00002 0.00000 -0.00006 -0.00006 2.14337 A63 2.07432 -0.00002 0.00000 0.00069 0.00070 2.07501 A64 2.07264 0.00009 0.00000 0.00021 0.00020 2.07284 A65 1.98683 -0.00001 0.00000 -0.00033 -0.00033 1.98650 A66 0.85186 -0.00004 0.00000 0.00008 0.00008 0.85194 A67 0.86044 -0.00002 0.00000 -0.00002 -0.00003 0.86041 A68 1.45601 0.00022 0.00000 0.00220 0.00220 1.45821 A69 2.29277 -0.00015 0.00000 -0.00108 -0.00108 2.29169 A70 0.76054 0.00002 0.00000 0.00042 0.00042 0.76096 A71 2.21832 0.00016 0.00000 0.00234 0.00235 2.22067 A72 1.52733 -0.00012 0.00000 -0.00143 -0.00144 1.52589 A73 1.43588 -0.00013 0.00000 -0.00102 -0.00102 1.43487 A74 1.49388 -0.00009 0.00000 -0.00053 -0.00053 1.49335 A75 2.14318 -0.00012 0.00000 -0.00082 -0.00082 2.14236 A76 2.07541 -0.00009 0.00000 0.00015 0.00015 2.07556 A77 2.07451 0.00014 0.00000 0.00003 0.00003 2.07453 A78 1.98651 0.00000 0.00000 -0.00029 -0.00029 1.98622 D1 0.32858 -0.00016 0.00000 -0.00207 -0.00207 0.32651 D2 2.87568 -0.00006 0.00000 -0.00114 -0.00114 2.87454 D3 -2.02516 0.00002 0.00000 0.00056 0.00056 -2.02461 D4 -1.60752 0.00008 0.00000 0.00008 0.00007 -1.60745 D5 -1.17025 0.00002 0.00000 0.00029 0.00029 -1.16996 D6 3.12170 -0.00031 0.00000 -0.00523 -0.00523 3.11647 D7 -0.61439 -0.00020 0.00000 -0.00430 -0.00430 -0.61869 D8 0.76796 -0.00012 0.00000 -0.00260 -0.00260 0.76536 D9 1.18560 -0.00006 0.00000 -0.00308 -0.00308 1.18251 D10 1.62287 -0.00012 0.00000 -0.00287 -0.00287 1.62001 D11 2.35572 -0.00020 0.00000 -0.00269 -0.00268 2.35304 D12 -1.38037 -0.00009 0.00000 -0.00175 -0.00175 -1.38212 D13 0.00198 -0.00001 0.00000 -0.00005 -0.00005 0.00192 D14 0.41962 0.00005 0.00000 -0.00054 -0.00054 0.41908 D15 0.85689 -0.00001 0.00000 -0.00032 -0.00032 0.85657 D16 2.00007 -0.00014 0.00000 -0.00242 -0.00242 1.99765 D17 -1.73602 -0.00003 0.00000 -0.00149 -0.00149 -1.73751 D18 -0.35368 0.00005 0.00000 0.00021 0.00021 -0.35347 D19 0.06396 0.00011 0.00000 -0.00027 -0.00028 0.06369 D20 0.50124 0.00005 0.00000 -0.00006 -0.00006 0.50118 D21 -0.31605 0.00005 0.00000 -0.00078 -0.00078 -0.31683 D22 -2.86822 -0.00004 0.00000 -0.00036 -0.00036 -2.86858 D23 2.02595 -0.00003 0.00000 -0.00069 -0.00069 2.02526 D24 1.61930 -0.00009 0.00000 -0.00089 -0.00089 1.61842 D25 -3.10925 0.00019 0.00000 0.00243 0.00243 -3.10683 D26 0.62176 0.00010 0.00000 0.00285 0.00285 0.62461 D27 -0.76726 0.00012 0.00000 0.00252 0.00252 -0.76474 D28 -1.17390 0.00006 0.00000 0.00233 0.00232 -1.17158 D29 -2.33970 0.00006 0.00000 -0.00021 -0.00021 -2.33991 D30 1.39131 -0.00003 0.00000 0.00021 0.00022 1.39153 D31 0.00229 -0.00001 0.00000 -0.00012 -0.00012 0.00218 D32 -0.40435 -0.00007 0.00000 -0.00031 -0.00031 -0.40466 D33 1.43899 -0.00004 0.00000 -0.00107 -0.00107 1.43793 D34 2.46484 0.00003 0.00000 -0.00036 -0.00036 2.46447 D35 -2.14885 -0.00002 0.00000 0.00063 0.00063 -2.14823 D36 1.98047 -0.00008 0.00000 -0.00075 -0.00075 1.97972 D37 -0.05509 0.00004 0.00000 0.00036 0.00036 -0.05473 D38 -2.69975 0.00000 0.00000 -0.00147 -0.00147 -2.70122 D39 -1.67391 0.00007 0.00000 -0.00077 -0.00077 -1.67468 D40 -0.00441 0.00002 0.00000 0.00022 0.00022 -0.00419 D41 -2.15827 -0.00004 0.00000 -0.00116 -0.00116 -2.15943 D42 2.08935 0.00008 0.00000 -0.00005 -0.00005 2.08930 D43 -3.09079 -0.00004 0.00000 -0.00100 -0.00100 -3.09179 D44 -2.06494 0.00003 0.00000 -0.00030 -0.00030 -2.06524 D45 -0.39545 -0.00002 0.00000 0.00070 0.00070 -0.39475 D46 -2.54930 -0.00007 0.00000 -0.00068 -0.00068 -2.54999 D47 1.69831 0.00004 0.00000 0.00043 0.00043 1.69874 D48 2.73393 -0.00004 0.00000 -0.00100 -0.00100 2.73292 D49 -2.52341 0.00003 0.00000 -0.00030 -0.00030 -2.52371 D50 -0.85392 -0.00002 0.00000 0.00069 0.00069 -0.85323 D51 -3.00777 -0.00007 0.00000 -0.00069 -0.00069 -3.00846 D52 1.23984 0.00004 0.00000 0.00042 0.00042 1.24027 D53 -1.43277 0.00000 0.00000 0.00012 0.00012 -1.43266 D54 -2.46012 -0.00006 0.00000 -0.00045 -0.00045 -2.46057 D55 2.14156 0.00003 0.00000 -0.00053 -0.00053 2.14103 D56 -1.99212 0.00006 0.00000 0.00135 0.00135 -1.99077 D57 2.70505 -0.00002 0.00000 0.00075 0.00075 2.70580 D58 1.67770 -0.00007 0.00000 0.00019 0.00019 1.67789 D59 -0.00380 0.00002 0.00000 0.00010 0.00010 -0.00370 D60 2.14570 0.00004 0.00000 0.00199 0.00199 2.14769 D61 3.10448 0.00000 0.00000 -0.00006 -0.00006 3.10442 D62 2.07713 -0.00006 0.00000 -0.00063 -0.00063 2.07651 D63 0.39564 0.00003 0.00000 -0.00071 -0.00071 0.39492 D64 2.54514 0.00005 0.00000 0.00117 0.00117 2.54631 D65 -0.39509 -0.00002 0.00000 0.00063 0.00063 -0.39446 D66 -0.85361 -0.00002 0.00000 0.00062 0.00062 -0.85298 D67 -2.14822 -0.00002 0.00000 0.00059 0.00059 -2.14764 D68 -0.00380 0.00002 0.00000 0.00010 0.00010 -0.00370 D69 -2.54918 -0.00007 0.00000 -0.00074 -0.00074 -2.54992 D70 -3.00769 -0.00007 0.00000 -0.00074 -0.00074 -3.00843 D71 1.98087 -0.00008 0.00000 -0.00078 -0.00077 1.98010 D72 -2.15789 -0.00004 0.00000 -0.00126 -0.00126 -2.15915 D73 1.69871 0.00004 0.00000 0.00036 0.00036 1.69906 D74 1.24019 0.00004 0.00000 0.00035 0.00035 1.24055 D75 -0.05442 0.00004 0.00000 0.00032 0.00032 -0.05411 D76 2.09000 0.00008 0.00000 -0.00017 -0.00017 2.08983 D77 -3.09059 -0.00004 0.00000 -0.00106 -0.00106 -3.09165 D78 2.73408 -0.00004 0.00000 -0.00106 -0.00106 2.73302 D79 1.43946 -0.00004 0.00000 -0.00110 -0.00110 1.43837 D80 -2.69930 0.00000 0.00000 -0.00158 -0.00158 -2.70088 D81 -2.06478 0.00003 0.00000 -0.00035 -0.00035 -2.06513 D82 -2.52329 0.00003 0.00000 -0.00036 -0.00036 -2.52365 D83 2.46527 0.00003 0.00000 -0.00039 -0.00039 2.46488 D84 -1.67349 0.00007 0.00000 -0.00088 -0.00088 -1.67437 D85 0.39528 0.00003 0.00000 -0.00064 -0.00064 0.39464 D86 2.14083 0.00004 0.00000 -0.00042 -0.00042 2.14041 D87 -0.00441 0.00002 0.00000 0.00022 0.00022 -0.00419 D88 2.54544 0.00005 0.00000 0.00114 0.00114 2.54658 D89 -1.99219 0.00006 0.00000 0.00136 0.00136 -1.99084 D90 2.14575 0.00005 0.00000 0.00200 0.00200 2.14775 D91 3.10452 -0.00001 0.00000 -0.00004 -0.00004 3.10447 D92 -1.43312 0.00000 0.00000 0.00018 0.00018 -1.43294 D93 2.70483 -0.00001 0.00000 0.00082 0.00082 2.70565 D94 2.07726 -0.00006 0.00000 -0.00064 -0.00064 2.07662 D95 -2.46038 -0.00005 0.00000 -0.00042 -0.00042 -2.46080 D96 1.67757 -0.00007 0.00000 0.00022 0.00022 1.67779 D97 -2.02261 -0.00009 0.00000 -0.00101 -0.00101 -2.02362 D98 -0.90733 0.00004 0.00000 0.00055 0.00055 -0.90679 D99 0.00229 -0.00001 0.00000 -0.00012 -0.00012 0.00218 D100 0.41993 0.00005 0.00000 -0.00060 -0.00060 0.41934 D101 0.85721 -0.00001 0.00000 -0.00038 -0.00038 0.85683 D102 2.35559 -0.00019 0.00000 -0.00273 -0.00272 2.35286 D103 -1.38026 -0.00009 0.00000 -0.00181 -0.00181 -1.38207 D104 -0.35340 0.00005 0.00000 0.00015 0.00014 -0.35325 D105 0.06424 0.00011 0.00000 -0.00034 -0.00034 0.06391 D106 0.50152 0.00005 0.00000 -0.00012 -0.00012 0.50140 D107 1.99989 -0.00014 0.00000 -0.00246 -0.00246 1.99743 D108 -1.73595 -0.00003 0.00000 -0.00155 -0.00155 -1.73751 D109 -2.02428 0.00002 0.00000 0.00051 0.00051 -2.02377 D110 -1.60664 0.00008 0.00000 0.00003 0.00003 -1.60661 D111 -1.16936 0.00002 0.00000 0.00024 0.00025 -1.16911 D112 0.32901 -0.00016 0.00000 -0.00210 -0.00210 0.32692 D113 2.87635 -0.00006 0.00000 -0.00119 -0.00119 2.87517 D114 0.76880 -0.00013 0.00000 -0.00277 -0.00276 0.76603 D115 1.18644 -0.00007 0.00000 -0.00325 -0.00325 1.18319 D116 1.62372 -0.00013 0.00000 -0.00303 -0.00303 1.62069 D117 3.12209 -0.00031 0.00000 -0.00538 -0.00537 3.11672 D118 -0.61375 -0.00020 0.00000 -0.00446 -0.00446 -0.61822 D119 0.00198 -0.00001 0.00000 -0.00005 -0.00005 0.00192 D120 -0.40481 -0.00008 0.00000 -0.00024 -0.00024 -0.40505 D121 -2.33903 0.00006 0.00000 -0.00026 -0.00026 -2.33929 D122 1.39217 -0.00003 0.00000 0.00004 0.00004 1.39221 D123 2.02508 -0.00003 0.00000 -0.00065 -0.00065 2.02443 D124 1.61829 -0.00009 0.00000 -0.00084 -0.00084 1.61745 D125 -0.31593 0.00004 0.00000 -0.00085 -0.00085 -0.31678 D126 -2.86791 -0.00005 0.00000 -0.00056 -0.00056 -2.86847 D127 -0.76807 0.00012 0.00000 0.00267 0.00267 -0.76540 D128 -1.17486 0.00006 0.00000 0.00248 0.00248 -1.17238 D129 -3.10908 0.00019 0.00000 0.00247 0.00247 -3.10662 D130 0.62212 0.00010 0.00000 0.00276 0.00276 0.62489 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.006395 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-1.662735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400392 -0.001636 -0.315492 2 1 0 1.764638 -0.003864 -1.327866 3 6 0 0.981393 -1.207558 0.233218 4 1 0 1.303410 -2.126470 -0.224310 5 1 0 0.853706 -1.274508 1.297726 6 6 0 0.982426 1.206645 0.227856 7 1 0 1.297425 2.123555 -0.238479 8 1 0 0.859573 1.281693 1.292477 9 6 0 -1.400149 -0.001595 0.315639 10 1 0 -1.763585 -0.003784 1.328305 11 6 0 -0.981504 -1.207512 -0.233289 12 1 0 -1.303362 -2.126445 0.224304 13 1 0 -0.854098 -1.274358 -1.297837 14 6 0 -0.982535 1.206640 -0.228051 15 1 0 -1.297096 2.123547 0.238600 16 1 0 -0.860649 1.281627 -1.292780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 C 1.389565 2.121164 0.000000 4 H 2.129000 2.436396 1.075838 0.000000 5 H 2.126392 3.055825 1.074227 1.801296 0.000000 6 C 1.389196 2.120721 2.414210 3.378927 2.705054 7 H 2.129077 2.435356 3.379155 4.250053 3.755482 8 H 2.127201 3.055813 2.707996 3.756756 2.556214 9 C 2.870776 3.566089 2.670745 3.480786 2.768513 10 H 3.565505 4.416288 3.191112 4.040157 2.909620 11 C 2.671016 3.191891 2.017571 2.462803 2.390919 12 H 3.480873 4.040693 2.462628 2.645092 2.555577 13 H 2.769034 2.910814 2.391155 2.556051 3.107015 14 C 2.673185 3.197166 3.146130 4.041681 3.443236 15 H 3.478486 4.043997 4.035815 5.003955 4.158663 16 H 2.777438 2.923328 3.452221 4.176111 4.022880 6 7 8 9 10 6 C 0.000000 7 H 1.075832 0.000000 8 H 1.074311 1.801186 0.000000 9 C 2.672867 3.478536 2.776218 0.000000 10 H 3.196358 4.043534 2.921420 1.075911 0.000000 11 C 3.146082 4.036031 3.451619 1.389539 2.121129 12 H 4.041575 5.004074 4.175486 2.129012 2.436455 13 H 3.443245 4.158978 4.022412 2.126358 3.055838 14 C 2.017157 2.457449 2.389770 1.389184 2.120710 15 H 2.457040 2.638019 2.543737 2.129034 2.435284 16 H 2.390582 2.545127 3.105272 2.127141 3.055759 11 12 13 14 15 11 C 0.000000 12 H 1.075835 0.000000 13 H 1.074227 1.801333 0.000000 14 C 2.414158 3.378907 2.704864 0.000000 15 H 3.379088 4.250020 3.755349 1.075840 0.000000 16 H 2.707940 3.756659 2.555999 1.074302 1.801233 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 -1.408256 0.000507 -0.278270 2 1 0 -1.799195 0.002579 -1.280639 3 6 0 -0.975289 1.206590 0.259125 4 1 0 -1.309634 2.125377 -0.189730 5 1 0 -0.819469 1.273615 1.319875 6 6 0 -0.975621 -1.207614 0.253838 7 1 0 -1.302544 -2.124646 -0.203971 8 1 0 -0.824581 -1.282589 1.314832 9 6 0 1.408022 0.001459 0.278448 10 1 0 1.798157 0.003803 1.281131 11 6 0 0.974561 1.207214 -0.259219 12 1 0 1.308107 2.126272 0.189668 13 1 0 0.818975 1.273986 -1.320020 14 6 0 0.976572 -1.206937 -0.253965 15 1 0 1.303705 -2.123721 0.204207 16 1 0 0.826548 -1.281997 -1.315089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5864526 4.0472600 2.4757028 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 231.8628869067 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) = -231.619292749 A.U. after 10 cycles Convg = 0.4303D-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 0.001114647 0.000028654 -0.000101211 2 1 0.000102106 -0.000037303 0.000051955 3 6 0.000315457 0.000695806 0.000215926 4 1 -0.000635985 -0.000246518 -0.000254690 5 1 0.000078843 -0.000164932 0.000043913 6 6 0.000229141 -0.000439673 0.000215739 7 1 -0.000210340 0.000168370 -0.000122468 8 1 0.000013028 -0.000006809 -0.000031706 9 6 -0.001148303 0.000028728 0.000086939 10 1 -0.000112374 -0.000038085 -0.000055028 11 6 -0.000295979 0.000692199 -0.000208067 12 1 0.000634157 -0.000245669 0.000252823 13 1 -0.000076232 -0.000167475 -0.000044807 14 6 -0.000243829 -0.000431970 -0.000183971 15 1 0.000196298 0.000166091 0.000104836 16 1 0.000039366 -0.000001415 0.000029817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148303 RMS 0.000345229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216113 RMS 0.000076988 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02155 0.01338 0.01456 0.01808 0.02041 Eigenvalues --- 0.02508 0.03252 0.03328 0.03858 0.03942 Eigenvalues --- 0.04023 0.04178 0.04308 0.04847 0.04987 Eigenvalues --- 0.05164 0.05357 0.05464 0.05976 0.06207 Eigenvalues --- 0.06269 0.06369 0.07323 0.07505 0.07985 Eigenvalues --- 0.10151 0.10520 0.12198 0.24996 0.25207 Eigenvalues --- 0.25573 0.26889 0.27172 0.28200 0.28308 Eigenvalues --- 0.28454 0.30662 0.32730 0.35511 0.36177 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R13 1 -0.32291 0.30990 -0.24696 -0.24681 0.22432 R11 R12 R14 R23 R20 1 0.22421 0.16346 0.16326 -0.16197 -0.15930 RFO step: Lambda0=4.700936264D-08 Lambda=-4.86560536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200025 RMS(Int)= 0.00000839 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00001 0.00000 -0.00011 -0.00011 2.03307 R2 2.62590 -0.00008 0.00000 0.00002 0.00002 2.62592 R3 2.62520 -0.00007 0.00000 0.00046 0.00046 2.62566 R4 5.04749 0.00017 0.00000 0.00764 0.00765 5.05514 R5 5.05159 0.00018 0.00000 0.00628 0.00629 5.05788 R6 5.24860 0.00004 0.00000 0.00171 0.00171 5.25031 R7 2.03304 0.00013 0.00000 0.00026 0.00027 2.03330 R8 2.02999 0.00001 0.00000 0.00002 0.00002 2.03002 R9 5.04698 0.00017 0.00000 0.00785 0.00785 5.05483 R10 3.81266 0.00008 0.00000 0.00112 0.00113 3.81378 R11 4.65369 -0.00011 0.00000 -0.01029 -0.01030 4.64339 R12 4.51863 0.00004 0.00000 0.00074 0.00074 4.51937 R13 4.65402 -0.00011 0.00000 -0.01032 -0.01033 4.64369 R14 4.51818 0.00005 0.00000 0.00082 0.00082 4.51900 R15 2.03303 0.00009 0.00000 0.00038 0.00038 2.03341 R16 2.03015 -0.00005 0.00000 -0.00024 -0.00024 2.02992 R17 5.05099 0.00019 0.00000 0.00666 0.00667 5.05765 R18 3.81187 0.00012 0.00000 0.00010 0.00010 3.81197 R19 4.64313 0.00003 0.00000 -0.00331 -0.00332 4.63981 R20 4.51754 -0.00003 0.00000 -0.00371 -0.00371 4.51383 R21 4.64391 0.00003 0.00000 -0.00353 -0.00353 4.64038 R22 5.24629 0.00005 0.00000 0.00317 0.00317 5.24947 R23 4.51601 -0.00001 0.00000 -0.00271 -0.00272 4.51330 R24 2.03318 -0.00001 0.00000 -0.00010 -0.00010 2.03307 R25 2.62585 -0.00008 0.00000 0.00005 0.00005 2.62590 R26 2.62518 -0.00007 0.00000 0.00047 0.00047 2.62565 R27 2.03303 0.00013 0.00000 0.00026 0.00027 2.03330 R28 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R29 2.03304 0.00009 0.00000 0.00037 0.00037 2.03341 R30 2.03014 -0.00004 0.00000 -0.00025 -0.00024 2.02990 A1 2.06218 0.00006 0.00000 0.00028 0.00028 2.06246 A2 2.06200 0.00007 0.00000 0.00096 0.00096 2.06296 A3 1.90702 0.00004 0.00000 0.00136 0.00136 1.90838 A4 1.91081 0.00004 0.00000 0.00092 0.00092 1.91173 A5 1.51624 0.00005 0.00000 0.00119 0.00119 1.51743 A6 2.10558 -0.00016 0.00000 -0.00287 -0.00288 2.10270 A7 1.68158 -0.00014 0.00000 -0.00353 -0.00354 1.67804 A8 1.86967 -0.00012 0.00000 -0.00371 -0.00371 1.86596 A9 1.68337 -0.00014 0.00000 -0.00413 -0.00413 1.67924 A10 0.93742 -0.00011 0.00000 -0.00211 -0.00211 0.93531 A11 1.03963 -0.00009 0.00000 -0.00166 -0.00167 1.03797 A12 2.07495 -0.00001 0.00000 0.00161 0.00163 2.07658 A13 2.07286 0.00008 0.00000 0.00071 0.00070 2.07356 A14 1.45977 0.00015 0.00000 0.00366 0.00367 1.46343 A15 2.21698 0.00013 0.00000 0.00519 0.00519 2.22217 A16 1.57366 0.00006 0.00000 0.00405 0.00405 1.57771 A17 1.98643 -0.00001 0.00000 -0.00039 -0.00040 1.98604 A18 2.29924 -0.00020 0.00000 -0.00836 -0.00837 2.29088 A19 1.52824 -0.00019 0.00000 -0.00756 -0.00755 1.52068 A20 1.50434 -0.00015 0.00000 -0.00714 -0.00714 1.49720 A21 1.46215 -0.00001 0.00000 0.00146 0.00146 1.46361 A22 1.44048 -0.00006 0.00000 -0.00171 -0.00171 1.43877 A23 2.14304 -0.00003 0.00000 -0.00043 -0.00044 2.14261 A24 0.85170 -0.00001 0.00000 0.00037 0.00037 0.85206 A25 0.86042 -0.00002 0.00000 -0.00079 -0.00080 0.85962 A26 0.75989 0.00003 0.00000 0.00087 0.00087 0.76075 A27 2.07562 -0.00004 0.00000 0.00044 0.00045 2.07607 A28 2.07460 0.00007 0.00000 0.00007 0.00006 2.07466 A29 1.45843 0.00014 0.00000 0.00402 0.00402 1.46245 A30 2.22109 0.00009 0.00000 0.00372 0.00372 2.22481 A31 1.98614 0.00001 0.00000 -0.00014 -0.00014 1.98599 A32 2.29227 -0.00012 0.00000 -0.00335 -0.00335 2.28892 A33 1.52627 -0.00009 0.00000 -0.00364 -0.00365 1.52262 A34 1.49400 -0.00008 0.00000 -0.00174 -0.00174 1.49226 A35 1.43387 -0.00006 0.00000 -0.00107 -0.00107 1.43280 A36 2.14124 -0.00006 0.00000 -0.00103 -0.00104 2.14020 A37 0.85204 -0.00003 0.00000 -0.00021 -0.00021 0.85184 A38 0.86035 -0.00002 0.00000 -0.00046 -0.00047 0.85988 A39 0.76093 0.00001 0.00000 0.00060 0.00060 0.76153 A40 0.93755 -0.00011 0.00000 -0.00219 -0.00219 0.93536 A41 1.03998 -0.00009 0.00000 -0.00189 -0.00189 1.03809 A42 1.90640 0.00004 0.00000 0.00149 0.00149 1.90789 A43 1.68362 -0.00015 0.00000 -0.00428 -0.00428 1.67934 A44 1.91021 0.00004 0.00000 0.00099 0.00099 1.91121 A45 1.68179 -0.00015 0.00000 -0.00362 -0.00363 1.67816 A46 1.51548 0.00006 0.00000 0.00136 0.00136 1.51684 A47 1.87018 -0.00013 0.00000 -0.00399 -0.00399 1.86618 A48 2.06216 0.00006 0.00000 0.00026 0.00026 2.06242 A49 2.06200 0.00007 0.00000 0.00086 0.00086 2.06286 A50 2.10555 -0.00017 0.00000 -0.00281 -0.00282 2.10273 A51 0.85161 -0.00001 0.00000 0.00040 0.00040 0.85200 A52 0.86040 -0.00002 0.00000 -0.00079 -0.00079 0.85961 A53 1.45959 0.00015 0.00000 0.00373 0.00374 1.46332 A54 2.29896 -0.00020 0.00000 -0.00832 -0.00832 2.29064 A55 1.46241 -0.00001 0.00000 0.00143 0.00142 1.46384 A56 0.75987 0.00003 0.00000 0.00087 0.00087 0.76074 A57 2.21668 0.00014 0.00000 0.00529 0.00529 2.22197 A58 1.52808 -0.00019 0.00000 -0.00755 -0.00754 1.52054 A59 1.44079 -0.00006 0.00000 -0.00176 -0.00177 1.43902 A60 1.57341 0.00007 0.00000 0.00412 0.00413 1.57754 A61 1.50408 -0.00015 0.00000 -0.00711 -0.00711 1.49698 A62 2.14337 -0.00003 0.00000 -0.00049 -0.00049 2.14287 A63 2.07501 -0.00001 0.00000 0.00157 0.00158 2.07660 A64 2.07284 0.00008 0.00000 0.00074 0.00073 2.07357 A65 1.98650 -0.00001 0.00000 -0.00041 -0.00042 1.98608 A66 0.85194 -0.00003 0.00000 -0.00016 -0.00017 0.85177 A67 0.86041 -0.00003 0.00000 -0.00051 -0.00051 0.85990 A68 1.45821 0.00014 0.00000 0.00416 0.00416 1.46237 A69 2.29169 -0.00012 0.00000 -0.00314 -0.00315 2.28854 A70 0.76096 0.00001 0.00000 0.00054 0.00054 0.76150 A71 2.22067 0.00010 0.00000 0.00394 0.00395 2.22461 A72 1.52589 -0.00009 0.00000 -0.00354 -0.00354 1.52235 A73 1.43487 -0.00008 0.00000 -0.00168 -0.00168 1.43319 A74 1.49335 -0.00007 0.00000 -0.00149 -0.00149 1.49186 A75 2.14236 -0.00008 0.00000 -0.00176 -0.00176 2.14060 A76 2.07556 -0.00005 0.00000 0.00050 0.00051 2.07607 A77 2.07453 0.00009 0.00000 0.00012 0.00012 2.07466 A78 1.98622 0.00000 0.00000 -0.00013 -0.00014 1.98608 D1 0.32651 -0.00013 0.00000 -0.00622 -0.00622 0.32029 D2 2.87454 -0.00004 0.00000 -0.00286 -0.00286 2.87168 D3 -2.02461 0.00002 0.00000 0.00080 0.00080 -2.02380 D4 -1.60745 0.00005 0.00000 -0.00085 -0.00086 -1.60831 D5 -1.16996 0.00001 0.00000 -0.00023 -0.00023 -1.17019 D6 3.11647 -0.00021 0.00000 -0.01115 -0.01114 3.10533 D7 -0.61869 -0.00012 0.00000 -0.00779 -0.00779 -0.62647 D8 0.76536 -0.00006 0.00000 -0.00413 -0.00412 0.76124 D9 1.18251 -0.00003 0.00000 -0.00578 -0.00578 1.17673 D10 1.62001 -0.00007 0.00000 -0.00517 -0.00516 1.61485 D11 2.35304 -0.00016 0.00000 -0.00731 -0.00730 2.34573 D12 -1.38212 -0.00006 0.00000 -0.00395 -0.00395 -1.38607 D13 0.00192 0.00000 0.00000 -0.00029 -0.00028 0.00164 D14 0.41908 0.00002 0.00000 -0.00194 -0.00195 0.41713 D15 0.85657 -0.00002 0.00000 -0.00133 -0.00132 0.85525 D16 1.99765 -0.00012 0.00000 -0.00681 -0.00681 1.99084 D17 -1.73751 -0.00002 0.00000 -0.00345 -0.00345 -1.74097 D18 -0.35347 0.00004 0.00000 0.00021 0.00021 -0.35326 D19 0.06369 0.00006 0.00000 -0.00145 -0.00145 0.06223 D20 0.50118 0.00002 0.00000 -0.00083 -0.00083 0.50035 D21 -0.31683 0.00005 0.00000 0.00008 0.00007 -0.31676 D22 -2.86858 -0.00002 0.00000 -0.00054 -0.00054 -2.86912 D23 2.02526 -0.00002 0.00000 -0.00113 -0.00113 2.02413 D24 1.61842 -0.00006 0.00000 -0.00179 -0.00179 1.61663 D25 -3.10683 0.00014 0.00000 0.00514 0.00513 -3.10170 D26 0.62461 0.00006 0.00000 0.00452 0.00452 0.62913 D27 -0.76474 0.00006 0.00000 0.00394 0.00393 -0.76081 D28 -1.17158 0.00003 0.00000 0.00328 0.00327 -1.16831 D29 -2.33991 0.00007 0.00000 0.00075 0.00075 -2.33916 D30 1.39153 0.00000 0.00000 0.00013 0.00014 1.39166 D31 0.00218 0.00000 0.00000 -0.00045 -0.00045 0.00173 D32 -0.40466 -0.00004 0.00000 -0.00111 -0.00111 -0.40577 D33 1.43793 -0.00003 0.00000 -0.00252 -0.00252 1.43541 D34 2.46447 0.00002 0.00000 -0.00108 -0.00108 2.46339 D35 -2.14823 -0.00002 0.00000 0.00131 0.00131 -2.14692 D36 1.97972 -0.00005 0.00000 -0.00084 -0.00083 1.97889 D37 -0.05473 0.00004 0.00000 0.00108 0.00108 -0.05365 D38 -2.70122 -0.00001 0.00000 -0.00297 -0.00297 -2.70419 D39 -1.67468 0.00005 0.00000 -0.00153 -0.00153 -1.67621 D40 -0.00419 0.00001 0.00000 0.00086 0.00086 -0.00333 D41 -2.15943 -0.00003 0.00000 -0.00128 -0.00128 -2.16071 D42 2.08930 0.00006 0.00000 0.00064 0.00063 2.08994 D43 -3.09179 -0.00004 0.00000 -0.00275 -0.00275 -3.09454 D44 -2.06524 0.00002 0.00000 -0.00132 -0.00132 -2.06656 D45 -0.39475 -0.00002 0.00000 0.00107 0.00107 -0.39368 D46 -2.54999 -0.00006 0.00000 -0.00107 -0.00107 -2.55105 D47 1.69874 0.00003 0.00000 0.00085 0.00085 1.69959 D48 2.73292 -0.00004 0.00000 -0.00285 -0.00285 2.73007 D49 -2.52371 0.00001 0.00000 -0.00142 -0.00142 -2.52513 D50 -0.85323 -0.00003 0.00000 0.00097 0.00097 -0.85226 D51 -3.00846 -0.00006 0.00000 -0.00117 -0.00117 -3.00963 D52 1.24027 0.00003 0.00000 0.00075 0.00075 1.24101 D53 -1.43266 0.00000 0.00000 0.00012 0.00013 -1.43253 D54 -2.46057 -0.00004 0.00000 -0.00098 -0.00098 -2.46155 D55 2.14103 0.00002 0.00000 -0.00055 -0.00055 2.14048 D56 -1.99077 0.00004 0.00000 0.00283 0.00282 -1.98795 D57 2.70580 -0.00001 0.00000 0.00122 0.00122 2.70702 D58 1.67789 -0.00005 0.00000 0.00012 0.00012 1.67801 D59 -0.00370 0.00001 0.00000 0.00054 0.00054 -0.00316 D60 2.14769 0.00003 0.00000 0.00392 0.00392 2.15161 D61 3.10442 0.00000 0.00000 -0.00048 -0.00048 3.10394 D62 2.07651 -0.00004 0.00000 -0.00158 -0.00158 2.07492 D63 0.39492 0.00002 0.00000 -0.00116 -0.00116 0.39376 D64 2.54631 0.00004 0.00000 0.00222 0.00221 2.54852 D65 -0.39446 -0.00002 0.00000 0.00089 0.00089 -0.39358 D66 -0.85298 -0.00003 0.00000 0.00081 0.00081 -0.85217 D67 -2.14764 -0.00002 0.00000 0.00114 0.00114 -2.14650 D68 -0.00370 0.00001 0.00000 0.00055 0.00054 -0.00316 D69 -2.54992 -0.00006 0.00000 -0.00123 -0.00122 -2.55114 D70 -3.00843 -0.00006 0.00000 -0.00130 -0.00130 -3.00973 D71 1.98010 -0.00005 0.00000 -0.00098 -0.00097 1.97912 D72 -2.15915 -0.00003 0.00000 -0.00157 -0.00157 -2.16072 D73 1.69906 0.00003 0.00000 0.00064 0.00064 1.69971 D74 1.24055 0.00002 0.00000 0.00056 0.00056 1.24111 D75 -0.05411 0.00003 0.00000 0.00089 0.00089 -0.05322 D76 2.08983 0.00006 0.00000 0.00030 0.00030 2.09012 D77 -3.09165 -0.00004 0.00000 -0.00291 -0.00291 -3.09456 D78 2.73302 -0.00004 0.00000 -0.00299 -0.00299 2.73003 D79 1.43837 -0.00003 0.00000 -0.00266 -0.00266 1.43571 D80 -2.70088 -0.00001 0.00000 -0.00325 -0.00325 -2.70414 D81 -2.06513 0.00002 0.00000 -0.00146 -0.00146 -2.06659 D82 -2.52365 0.00001 0.00000 -0.00154 -0.00154 -2.52519 D83 2.46488 0.00002 0.00000 -0.00122 -0.00121 2.46367 D84 -1.67437 0.00005 0.00000 -0.00180 -0.00181 -1.67618 D85 0.39464 0.00002 0.00000 -0.00098 -0.00098 0.39366 D86 2.14041 0.00002 0.00000 -0.00028 -0.00028 2.14012 D87 -0.00419 0.00001 0.00000 0.00086 0.00086 -0.00333 D88 2.54658 0.00004 0.00000 0.00209 0.00209 2.54867 D89 -1.99084 0.00004 0.00000 0.00279 0.00278 -1.98805 D90 2.14775 0.00003 0.00000 0.00393 0.00392 2.15168 D91 3.10447 0.00000 0.00000 -0.00046 -0.00046 3.10401 D92 -1.43294 0.00000 0.00000 0.00023 0.00024 -1.43271 D93 2.70565 -0.00001 0.00000 0.00137 0.00137 2.70702 D94 2.07662 -0.00004 0.00000 -0.00164 -0.00164 2.07498 D95 -2.46080 -0.00004 0.00000 -0.00095 -0.00095 -2.46175 D96 1.67779 -0.00005 0.00000 0.00019 0.00019 1.67798 D97 -2.02362 -0.00006 0.00000 -0.00234 -0.00234 -2.02596 D98 -0.90679 0.00003 0.00000 0.00116 0.00116 -0.90563 D99 0.00218 0.00000 0.00000 -0.00045 -0.00045 0.00173 D100 0.41934 0.00002 0.00000 -0.00209 -0.00209 0.41725 D101 0.85683 -0.00002 0.00000 -0.00149 -0.00148 0.85535 D102 2.35286 -0.00016 0.00000 -0.00739 -0.00739 2.34548 D103 -1.38207 -0.00007 0.00000 -0.00411 -0.00411 -1.38618 D104 -0.35325 0.00004 0.00000 0.00006 0.00006 -0.35319 D105 0.06391 0.00006 0.00000 -0.00157 -0.00158 0.06233 D106 0.50140 0.00002 0.00000 -0.00098 -0.00097 0.50042 D107 1.99743 -0.00012 0.00000 -0.00688 -0.00688 1.99055 D108 -1.73751 -0.00003 0.00000 -0.00360 -0.00360 -1.74110 D109 -2.02377 0.00002 0.00000 0.00062 0.00062 -2.02315 D110 -1.60661 0.00005 0.00000 -0.00102 -0.00102 -1.60763 D111 -1.16911 0.00000 0.00000 -0.00042 -0.00042 -1.16953 D112 0.32692 -0.00013 0.00000 -0.00632 -0.00632 0.32060 D113 2.87517 -0.00004 0.00000 -0.00304 -0.00304 2.87213 D114 0.76603 -0.00007 0.00000 -0.00454 -0.00453 0.76150 D115 1.18319 -0.00004 0.00000 -0.00618 -0.00617 1.17702 D116 1.62069 -0.00008 0.00000 -0.00558 -0.00557 1.61512 D117 3.11672 -0.00022 0.00000 -0.01148 -0.01147 3.10525 D118 -0.61822 -0.00013 0.00000 -0.00820 -0.00819 -0.62641 D119 0.00192 0.00000 0.00000 -0.00029 -0.00028 0.00164 D120 -0.40505 -0.00004 0.00000 -0.00088 -0.00088 -0.40594 D121 -2.33929 0.00006 0.00000 0.00056 0.00056 -2.33873 D122 1.39221 -0.00001 0.00000 -0.00030 -0.00030 1.39191 D123 2.02443 -0.00002 0.00000 -0.00095 -0.00095 2.02348 D124 1.61745 -0.00006 0.00000 -0.00155 -0.00155 1.61590 D125 -0.31678 0.00005 0.00000 -0.00011 -0.00011 -0.31690 D126 -2.86847 -0.00002 0.00000 -0.00097 -0.00097 -2.86944 D127 -0.76540 0.00007 0.00000 0.00432 0.00432 -0.76108 D128 -1.17238 0.00003 0.00000 0.00373 0.00372 -1.16866 D129 -3.10662 0.00013 0.00000 0.00517 0.00516 -3.10146 D130 0.62489 0.00006 0.00000 0.00431 0.00430 0.62919 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.013300 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-2.436344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404617 -0.001165 -0.315388 2 1 0 1.769768 -0.003286 -1.327375 3 6 0 0.981974 -1.206405 0.232049 4 1 0 1.296396 -2.126750 -0.228203 5 1 0 0.855535 -1.275325 1.296592 6 6 0 0.982488 1.206040 0.227759 7 1 0 1.294792 2.124334 -0.238130 8 1 0 0.858126 1.280604 1.292113 9 6 0 -1.404567 -0.001177 0.315398 10 1 0 -1.769095 -0.003252 1.327614 11 6 0 -0.982089 -1.206428 -0.232120 12 1 0 -1.296323 -2.126766 0.228272 13 1 0 -0.855880 -1.275370 -1.296688 14 6 0 -0.982592 1.206021 -0.227864 15 1 0 -1.294590 2.124311 0.238236 16 1 0 -0.858577 1.280590 -1.292246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389575 2.121301 0.000000 4 H 2.130123 2.437490 1.075978 0.000000 5 H 2.126842 3.055996 1.074239 1.801189 0.000000 6 C 1.389440 2.121490 2.412448 3.378450 2.704754 7 H 2.129736 2.436970 3.378275 4.251095 3.755795 8 H 2.127355 3.056334 2.706341 3.756794 2.555934 9 C 2.879133 3.574229 2.674901 3.479764 2.773852 10 H 3.573780 4.424084 3.196282 4.040674 2.916816 11 C 2.675063 3.196850 2.018167 2.457337 2.391353 12 H 3.479774 4.041055 2.457177 2.632597 2.548873 13 H 2.774238 2.917733 2.391548 2.549275 3.107096 14 C 2.676514 3.201068 3.144970 4.037468 3.443800 15 H 3.479923 4.045751 4.034408 5.000229 4.159409 16 H 2.778344 2.925367 3.449093 4.169659 4.021563 6 7 8 9 10 6 C 0.000000 7 H 1.076034 0.000000 8 H 1.074186 1.801166 0.000000 9 C 2.676394 3.480047 2.777897 0.000000 10 H 3.200512 4.045439 2.924352 1.075856 0.000000 11 C 3.145005 4.034625 3.448914 1.389566 2.121269 12 H 4.037397 5.000326 4.169362 2.130125 2.437494 13 H 3.443970 4.159798 4.021531 2.126839 3.056011 14 C 2.017209 2.455582 2.388333 1.389433 2.121424 15 H 2.455284 2.632836 2.541001 2.129730 2.436888 16 H 2.388618 2.541666 3.102577 2.127334 3.056298 11 12 13 14 15 11 C 0.000000 12 H 1.075977 0.000000 13 H 1.074238 1.801213 0.000000 14 C 2.412453 3.378455 2.704763 0.000000 15 H 3.378271 4.251089 3.755834 1.076034 0.000000 16 H 2.706359 3.756816 2.555965 1.074174 1.801208 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 -1.412732 0.001005 -0.276854 2 1 0 -1.805411 0.003199 -1.278481 3 6 0 -0.975054 1.206163 0.258823 4 1 0 -1.301767 2.126569 -0.192663 5 1 0 -0.819548 1.275055 1.319512 6 6 0 -0.976141 -1.206281 0.254551 7 1 0 -1.301237 -2.124515 -0.202625 8 1 0 -0.822743 -1.280873 1.315108 9 6 0 1.412646 0.000485 0.276902 10 1 0 1.804709 0.002487 1.278774 11 6 0 0.975586 1.205818 -0.258864 12 1 0 1.302462 2.126094 0.192765 13 1 0 0.820335 1.274788 -1.319584 14 6 0 0.975750 -1.206631 -0.254620 15 1 0 1.300200 -2.124982 0.202778 16 1 0 0.822670 -1.281172 -1.315215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914211 4.0380919 2.4730506 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 231.8062465355 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) = -231.619318489 A.U. after 10 cycles Convg = 0.7123D-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 -0.000254254 -0.000124951 -0.000065153 2 1 0.000047651 0.000028143 0.000012585 3 6 0.000326962 0.000169767 0.000114372 4 1 -0.000152550 -0.000049771 -0.000088010 5 1 -0.000046753 -0.000066911 0.000020622 6 6 0.000253928 0.000035735 0.000214257 7 1 -0.000071792 0.000031834 0.000008220 8 1 0.000092685 -0.000030278 0.000076396 9 6 0.000255613 -0.000117967 0.000077074 10 1 -0.000064510 0.000023079 -0.000017840 11 6 -0.000316992 0.000170898 -0.000110621 12 1 0.000146972 -0.000048894 0.000083819 13 1 0.000051198 -0.000067635 -0.000021438 14 6 -0.000244712 0.000040804 -0.000201052 15 1 0.000056469 0.000030668 -0.000020117 16 1 -0.000079916 -0.000024520 -0.000083114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326962 RMS 0.000129225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077811 RMS 0.000019978 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02158 0.00850 0.01455 0.01546 0.02064 Eigenvalues --- 0.02512 0.03264 0.03341 0.03874 0.03934 Eigenvalues --- 0.03997 0.04184 0.04308 0.04688 0.04983 Eigenvalues --- 0.05103 0.05364 0.05473 0.05970 0.06203 Eigenvalues --- 0.06236 0.06373 0.07337 0.07486 0.07993 Eigenvalues --- 0.10154 0.10523 0.12167 0.25021 0.25216 Eigenvalues --- 0.25589 0.26937 0.27153 0.28227 0.28313 Eigenvalues --- 0.28455 0.30684 0.32741 0.35505 0.36166 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R13 1 -0.33278 0.29948 -0.25426 -0.25413 0.21517 R11 R23 R20 R12 R14 1 0.21507 -0.16706 -0.16435 0.15470 0.15450 RFO step: Lambda0=1.060281030D-11 Lambda=-2.77021227D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037896 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R2 2.62592 -0.00005 0.00000 -0.00025 -0.00025 2.62567 R3 2.62566 0.00003 0.00000 -0.00017 -0.00017 2.62549 R4 5.05514 -0.00002 0.00000 0.00232 0.00232 5.05746 R5 5.05788 0.00001 0.00000 0.00185 0.00185 5.05973 R6 5.25031 0.00002 0.00000 0.00099 0.00099 5.25130 R7 2.03330 0.00003 0.00000 0.00002 0.00002 2.03332 R8 2.03002 0.00002 0.00000 0.00003 0.00003 2.03004 R9 5.05483 -0.00002 0.00000 0.00238 0.00238 5.05721 R10 3.81378 0.00003 0.00000 0.00370 0.00370 3.81748 R11 4.64339 -0.00001 0.00000 0.00150 0.00150 4.64489 R12 4.51937 0.00002 0.00000 0.00279 0.00279 4.52216 R13 4.64369 -0.00002 0.00000 0.00147 0.00147 4.64516 R14 4.51900 0.00002 0.00000 0.00282 0.00282 4.52182 R15 2.03341 0.00001 0.00000 0.00000 0.00000 2.03341 R16 2.02992 -0.00001 0.00000 0.00001 0.00001 2.02993 R17 5.05765 0.00001 0.00000 0.00189 0.00189 5.05955 R18 3.81197 0.00005 0.00000 0.00351 0.00351 3.81548 R19 4.63981 0.00001 0.00000 0.00192 0.00192 4.64173 R20 4.51383 0.00008 0.00000 0.00287 0.00287 4.51670 R21 4.64038 0.00000 0.00000 0.00180 0.00180 4.64217 R22 5.24947 0.00003 0.00000 0.00119 0.00119 5.25066 R23 4.51330 0.00008 0.00000 0.00300 0.00300 4.51629 R24 2.03307 0.00001 0.00000 0.00001 0.00001 2.03308 R25 2.62590 -0.00005 0.00000 -0.00024 -0.00024 2.62565 R26 2.62565 0.00003 0.00000 -0.00016 -0.00016 2.62549 R27 2.03330 0.00003 0.00000 0.00002 0.00002 2.03332 R28 2.03001 0.00002 0.00000 0.00003 0.00003 2.03004 R29 2.03341 0.00000 0.00000 -0.00001 -0.00001 2.03340 R30 2.02990 0.00000 0.00000 0.00002 0.00002 2.02991 A1 2.06246 0.00000 0.00000 0.00012 0.00012 2.06258 A2 2.06296 -0.00001 0.00000 0.00008 0.00008 2.06304 A3 1.90838 0.00000 0.00000 0.00024 0.00024 1.90862 A4 1.91173 -0.00001 0.00000 -0.00013 -0.00013 1.91160 A5 1.51743 -0.00001 0.00000 -0.00003 -0.00003 1.51740 A6 2.10270 0.00001 0.00000 0.00016 0.00016 2.10286 A7 1.67804 0.00002 0.00000 0.00030 0.00030 1.67834 A8 1.86596 0.00001 0.00000 0.00024 0.00024 1.86619 A9 1.67924 0.00001 0.00000 0.00009 0.00009 1.67932 A10 0.93531 0.00000 0.00000 -0.00045 -0.00045 0.93486 A11 1.03797 -0.00001 0.00000 -0.00043 -0.00043 1.03753 A12 2.07658 0.00002 0.00000 0.00036 0.00036 2.07694 A13 2.07356 0.00002 0.00000 0.00047 0.00047 2.07403 A14 1.46343 0.00000 0.00000 -0.00027 -0.00027 1.46316 A15 2.22217 0.00000 0.00000 -0.00041 -0.00041 2.22175 A16 1.57771 0.00000 0.00000 0.00004 0.00004 1.57776 A17 1.98604 -0.00001 0.00000 0.00018 0.00018 1.98621 A18 2.29088 -0.00004 0.00000 -0.00145 -0.00145 2.28943 A19 1.52068 -0.00004 0.00000 -0.00082 -0.00081 1.51987 A20 1.49720 -0.00004 0.00000 -0.00119 -0.00118 1.49601 A21 1.46361 0.00000 0.00000 0.00014 0.00014 1.46374 A22 1.43877 -0.00002 0.00000 -0.00052 -0.00052 1.43825 A23 2.14261 -0.00001 0.00000 -0.00064 -0.00064 2.14197 A24 0.85206 0.00000 0.00000 -0.00033 -0.00034 0.85173 A25 0.85962 0.00000 0.00000 -0.00040 -0.00040 0.85922 A26 0.76075 0.00001 0.00000 -0.00031 -0.00031 0.76044 A27 2.07607 0.00003 0.00000 0.00030 0.00030 2.07637 A28 2.07466 -0.00002 0.00000 0.00021 0.00021 2.07487 A29 1.46245 -0.00003 0.00000 -0.00011 -0.00011 1.46234 A30 2.22481 -0.00002 0.00000 -0.00066 -0.00066 2.22414 A31 1.98599 0.00001 0.00000 0.00032 0.00032 1.98631 A32 2.28892 -0.00002 0.00000 -0.00101 -0.00101 2.28791 A33 1.52262 -0.00003 0.00000 -0.00083 -0.00083 1.52179 A34 1.49226 -0.00001 0.00000 -0.00043 -0.00043 1.49183 A35 1.43280 0.00003 0.00000 0.00016 0.00016 1.43296 A36 2.14020 0.00002 0.00000 -0.00034 -0.00034 2.13986 A37 0.85184 0.00001 0.00000 -0.00031 -0.00031 0.85153 A38 0.85988 -0.00001 0.00000 -0.00041 -0.00041 0.85948 A39 0.76153 0.00000 0.00000 -0.00033 -0.00033 0.76120 A40 0.93536 0.00000 0.00000 -0.00046 -0.00046 0.93490 A41 1.03809 -0.00001 0.00000 -0.00045 -0.00045 1.03763 A42 1.90789 0.00000 0.00000 0.00029 0.00029 1.90818 A43 1.67934 0.00001 0.00000 0.00007 0.00007 1.67940 A44 1.91121 -0.00001 0.00000 -0.00006 -0.00006 1.91115 A45 1.67816 0.00002 0.00000 0.00028 0.00028 1.67844 A46 1.51684 0.00000 0.00000 0.00005 0.00005 1.51689 A47 1.86618 0.00001 0.00000 0.00019 0.00019 1.86637 A48 2.06242 0.00000 0.00000 0.00012 0.00012 2.06253 A49 2.06286 -0.00001 0.00000 0.00010 0.00010 2.06296 A50 2.10273 0.00001 0.00000 0.00015 0.00015 2.10288 A51 0.85200 0.00000 0.00000 -0.00032 -0.00032 0.85168 A52 0.85961 0.00000 0.00000 -0.00040 -0.00040 0.85921 A53 1.46332 0.00000 0.00000 -0.00025 -0.00025 1.46307 A54 2.29064 -0.00004 0.00000 -0.00142 -0.00142 2.28922 A55 1.46384 0.00000 0.00000 0.00012 0.00012 1.46396 A56 0.76074 0.00001 0.00000 -0.00031 -0.00031 0.76043 A57 2.22197 0.00000 0.00000 -0.00038 -0.00038 2.22159 A58 1.52054 -0.00004 0.00000 -0.00080 -0.00080 1.51974 A59 1.43902 -0.00003 0.00000 -0.00055 -0.00055 1.43847 A60 1.57754 0.00000 0.00000 0.00007 0.00007 1.57760 A61 1.49698 -0.00004 0.00000 -0.00116 -0.00116 1.49581 A62 2.14287 -0.00001 0.00000 -0.00066 -0.00066 2.14221 A63 2.07660 0.00001 0.00000 0.00035 0.00035 2.07694 A64 2.07357 0.00002 0.00000 0.00047 0.00047 2.07405 A65 1.98608 -0.00001 0.00000 0.00017 0.00017 1.98625 A66 0.85177 0.00001 0.00000 -0.00030 -0.00030 0.85147 A67 0.85990 -0.00001 0.00000 -0.00041 -0.00041 0.85949 A68 1.46237 -0.00003 0.00000 -0.00010 -0.00010 1.46228 A69 2.28854 -0.00001 0.00000 -0.00093 -0.00093 2.28761 A70 0.76150 0.00000 0.00000 -0.00033 -0.00033 0.76118 A71 2.22461 -0.00002 0.00000 -0.00063 -0.00063 2.22399 A72 1.52235 -0.00003 0.00000 -0.00077 -0.00077 1.52158 A73 1.43319 0.00003 0.00000 0.00007 0.00007 1.43326 A74 1.49186 0.00000 0.00000 -0.00034 -0.00034 1.49152 A75 2.14060 0.00001 0.00000 -0.00044 -0.00044 2.14016 A76 2.07607 0.00002 0.00000 0.00031 0.00031 2.07638 A77 2.07466 -0.00002 0.00000 0.00020 0.00020 2.07485 A78 1.98608 0.00001 0.00000 0.00031 0.00031 1.98639 D1 0.32029 -0.00005 0.00000 -0.00204 -0.00204 0.31825 D2 2.87168 0.00000 0.00000 -0.00015 -0.00015 2.87152 D3 -2.02380 0.00000 0.00000 -0.00025 -0.00025 -2.02405 D4 -1.60831 -0.00001 0.00000 -0.00080 -0.00080 -1.60911 D5 -1.17019 0.00000 0.00000 -0.00070 -0.00070 -1.17089 D6 3.10533 -0.00002 0.00000 -0.00089 -0.00089 3.10444 D7 -0.62647 0.00003 0.00000 0.00100 0.00100 -0.62547 D8 0.76124 0.00003 0.00000 0.00090 0.00090 0.76214 D9 1.17673 0.00002 0.00000 0.00035 0.00035 1.17708 D10 1.61485 0.00003 0.00000 0.00046 0.00046 1.61530 D11 2.34573 -0.00005 0.00000 -0.00195 -0.00195 2.34378 D12 -1.38607 0.00000 0.00000 -0.00006 -0.00006 -1.38613 D13 0.00164 0.00000 0.00000 -0.00016 -0.00016 0.00147 D14 0.41713 -0.00001 0.00000 -0.00071 -0.00071 0.41642 D15 0.85525 0.00000 0.00000 -0.00061 -0.00061 0.85464 D16 1.99084 -0.00005 0.00000 -0.00190 -0.00190 1.98893 D17 -1.74097 0.00000 0.00000 -0.00001 -0.00001 -1.74098 D18 -0.35326 0.00000 0.00000 -0.00011 -0.00011 -0.35337 D19 0.06223 -0.00001 0.00000 -0.00066 -0.00066 0.06157 D20 0.50035 0.00000 0.00000 -0.00056 -0.00056 0.49980 D21 -0.31676 0.00004 0.00000 0.00136 0.00136 -0.31540 D22 -2.86912 0.00001 0.00000 -0.00025 -0.00025 -2.86938 D23 2.02413 0.00001 0.00000 0.00019 0.00019 2.02432 D24 1.61663 -0.00001 0.00000 -0.00019 -0.00019 1.61644 D25 -3.10170 0.00001 0.00000 0.00020 0.00020 -3.10149 D26 0.62913 -0.00002 0.00000 -0.00142 -0.00142 0.62771 D27 -0.76081 -0.00002 0.00000 -0.00097 -0.00097 -0.76178 D28 -1.16831 -0.00004 0.00000 -0.00135 -0.00135 -1.16966 D29 -2.33916 0.00003 0.00000 0.00099 0.00099 -2.33817 D30 1.39166 0.00000 0.00000 -0.00062 -0.00062 1.39104 D31 0.00173 0.00000 0.00000 -0.00018 -0.00018 0.00155 D32 -0.40577 -0.00001 0.00000 -0.00056 -0.00056 -0.40633 D33 1.43541 -0.00001 0.00000 -0.00018 -0.00018 1.43523 D34 2.46339 0.00000 0.00000 -0.00026 -0.00026 2.46313 D35 -2.14692 0.00000 0.00000 0.00013 0.00013 -2.14678 D36 1.97889 0.00000 0.00000 0.00053 0.00053 1.97943 D37 -0.05365 0.00003 0.00000 0.00064 0.00064 -0.05301 D38 -2.70419 -0.00001 0.00000 0.00004 0.00004 -2.70415 D39 -1.67621 0.00000 0.00000 -0.00004 -0.00004 -1.67625 D40 -0.00333 0.00000 0.00000 0.00035 0.00035 -0.00298 D41 -2.16071 0.00000 0.00000 0.00075 0.00075 -2.15996 D42 2.08994 0.00003 0.00000 0.00086 0.00086 2.09080 D43 -3.09454 -0.00002 0.00000 -0.00060 -0.00060 -3.09514 D44 -2.06656 -0.00001 0.00000 -0.00068 -0.00068 -2.06724 D45 -0.39368 -0.00001 0.00000 -0.00029 -0.00029 -0.39397 D46 -2.55105 -0.00001 0.00000 0.00011 0.00011 -2.55094 D47 1.69959 0.00001 0.00000 0.00022 0.00022 1.69981 D48 2.73007 -0.00002 0.00000 -0.00062 -0.00062 2.72945 D49 -2.52513 -0.00001 0.00000 -0.00070 -0.00070 -2.52583 D50 -0.85226 -0.00001 0.00000 -0.00031 -0.00031 -0.85256 D51 -3.00963 -0.00001 0.00000 0.00009 0.00009 -3.00954 D52 1.24101 0.00001 0.00000 0.00020 0.00020 1.24122 D53 -1.43253 0.00000 0.00000 -0.00017 -0.00017 -1.43270 D54 -2.46155 0.00000 0.00000 -0.00006 -0.00006 -2.46160 D55 2.14048 0.00001 0.00000 0.00055 0.00055 2.14103 D56 -1.98795 0.00001 0.00000 0.00048 0.00048 -1.98747 D57 2.70702 -0.00001 0.00000 -0.00041 -0.00041 2.70662 D58 1.67801 -0.00001 0.00000 -0.00030 -0.00030 1.67771 D59 -0.00316 0.00000 0.00000 0.00031 0.00031 -0.00284 D60 2.15161 0.00000 0.00000 0.00024 0.00024 2.15185 D61 3.10394 -0.00001 0.00000 -0.00045 -0.00045 3.10349 D62 2.07492 -0.00001 0.00000 -0.00034 -0.00034 2.07458 D63 0.39376 0.00000 0.00000 0.00027 0.00027 0.39403 D64 2.54852 0.00000 0.00000 0.00020 0.00020 2.54872 D65 -0.39358 -0.00001 0.00000 -0.00031 -0.00031 -0.39389 D66 -0.85217 -0.00001 0.00000 -0.00032 -0.00032 -0.85249 D67 -2.14650 0.00000 0.00000 0.00006 0.00006 -2.14644 D68 -0.00316 0.00000 0.00000 0.00032 0.00032 -0.00284 D69 -2.55114 -0.00001 0.00000 0.00010 0.00010 -2.55104 D70 -3.00973 -0.00001 0.00000 0.00009 0.00009 -3.00964 D71 1.97912 0.00000 0.00000 0.00048 0.00048 1.97960 D72 -2.16072 0.00000 0.00000 0.00073 0.00073 -2.15999 D73 1.69971 0.00001 0.00000 0.00019 0.00019 1.69990 D74 1.24111 0.00001 0.00000 0.00018 0.00018 1.24129 D75 -0.05322 0.00002 0.00000 0.00057 0.00057 -0.05265 D76 2.09012 0.00003 0.00000 0.00082 0.00082 2.09094 D77 -3.09456 -0.00002 0.00000 -0.00061 -0.00061 -3.09517 D78 2.73003 -0.00002 0.00000 -0.00062 -0.00062 2.72941 D79 1.43571 -0.00001 0.00000 -0.00024 -0.00023 1.43547 D80 -2.70414 -0.00001 0.00000 0.00002 0.00002 -2.70412 D81 -2.06659 -0.00001 0.00000 -0.00069 -0.00069 -2.06728 D82 -2.52519 -0.00001 0.00000 -0.00070 -0.00070 -2.52589 D83 2.46367 0.00000 0.00000 -0.00031 -0.00031 2.46336 D84 -1.67618 0.00000 0.00000 -0.00006 -0.00006 -1.67624 D85 0.39366 0.00000 0.00000 0.00029 0.00029 0.39395 D86 2.14012 0.00001 0.00000 0.00060 0.00060 2.14072 D87 -0.00333 0.00000 0.00000 0.00035 0.00035 -0.00298 D88 2.54867 0.00000 0.00000 0.00016 0.00016 2.54883 D89 -1.98805 0.00001 0.00000 0.00047 0.00047 -1.98759 D90 2.15168 0.00000 0.00000 0.00022 0.00022 2.15190 D91 3.10401 -0.00001 0.00000 -0.00047 -0.00047 3.10355 D92 -1.43271 0.00000 0.00000 -0.00016 -0.00016 -1.43287 D93 2.70702 -0.00002 0.00000 -0.00041 -0.00041 2.70661 D94 2.07498 -0.00001 0.00000 -0.00036 -0.00036 2.07462 D95 -2.46175 0.00000 0.00000 -0.00005 -0.00005 -2.46180 D96 1.67798 -0.00001 0.00000 -0.00030 -0.00030 1.67768 D97 -2.02596 -0.00001 0.00000 -0.00035 -0.00035 -2.02631 D98 -0.90563 0.00001 0.00000 0.00001 0.00001 -0.90562 D99 0.00173 0.00000 0.00000 -0.00018 -0.00018 0.00155 D100 0.41725 -0.00001 0.00000 -0.00073 -0.00073 0.41652 D101 0.85535 0.00000 0.00000 -0.00063 -0.00063 0.85472 D102 2.34548 -0.00005 0.00000 -0.00193 -0.00193 2.34355 D103 -1.38618 0.00000 0.00000 -0.00008 -0.00008 -1.38626 D104 -0.35319 0.00000 0.00000 -0.00013 -0.00013 -0.35332 D105 0.06233 -0.00001 0.00000 -0.00067 -0.00067 0.06166 D106 0.50042 0.00000 0.00000 -0.00057 -0.00057 0.49986 D107 1.99055 -0.00005 0.00000 -0.00187 -0.00187 1.98868 D108 -1.74110 0.00000 0.00000 -0.00002 -0.00002 -1.74112 D109 -2.02315 0.00000 0.00000 -0.00034 -0.00034 -2.02348 D110 -1.60763 -0.00001 0.00000 -0.00088 -0.00088 -1.60851 D111 -1.16953 0.00000 0.00000 -0.00078 -0.00078 -1.17031 D112 0.32060 -0.00005 0.00000 -0.00208 -0.00208 0.31852 D113 2.87213 0.00000 0.00000 -0.00023 -0.00023 2.87190 D114 0.76150 0.00003 0.00000 0.00085 0.00085 0.76235 D115 1.17702 0.00002 0.00000 0.00030 0.00030 1.17732 D116 1.61512 0.00003 0.00000 0.00040 0.00040 1.61552 D117 3.10525 -0.00002 0.00000 -0.00090 -0.00090 3.10435 D118 -0.62641 0.00003 0.00000 0.00095 0.00095 -0.62546 D119 0.00164 0.00000 0.00000 -0.00016 -0.00016 0.00148 D120 -0.40594 -0.00001 0.00000 -0.00052 -0.00052 -0.40646 D121 -2.33873 0.00003 0.00000 0.00090 0.00090 -2.33783 D122 1.39191 0.00000 0.00000 -0.00070 -0.00070 1.39121 D123 2.02348 0.00001 0.00000 0.00027 0.00027 2.02375 D124 1.61590 0.00000 0.00000 -0.00009 -0.00009 1.61581 D125 -0.31690 0.00004 0.00000 0.00133 0.00133 -0.31556 D126 -2.86944 0.00001 0.00000 -0.00026 -0.00026 -2.86970 D127 -0.76108 -0.00002 0.00000 -0.00092 -0.00092 -0.76200 D128 -1.16866 -0.00003 0.00000 -0.00128 -0.00127 -1.16994 D129 -3.10146 0.00000 0.00000 0.00015 0.00015 -3.10131 D130 0.62919 -0.00003 0.00000 -0.00145 -0.00145 0.62774 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-1.385352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404983 -0.001036 -0.315335 2 1 0 1.770311 -0.002926 -1.327264 3 6 0 0.982974 -1.206344 0.232108 4 1 0 1.296231 -2.126738 -0.228867 5 1 0 0.856408 -1.275750 1.296618 6 6 0 0.983329 1.206019 0.228286 7 1 0 1.294907 2.124540 -0.237638 8 1 0 0.858538 1.280277 1.292617 9 6 0 -1.404948 -0.001046 0.315339 10 1 0 -1.769735 -0.002908 1.327469 11 6 0 -0.983073 -1.206361 -0.232173 12 1 0 -1.296166 -2.126743 0.228935 13 1 0 -0.856717 -1.275799 -1.296705 14 6 0 -0.983417 1.206009 -0.228368 15 1 0 -1.294753 2.124526 0.237720 16 1 0 -0.858888 1.280256 -1.292722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389444 2.121263 0.000000 4 H 2.130237 2.437582 1.075989 0.000000 5 H 2.127022 3.056151 1.074252 1.801314 0.000000 6 C 1.389352 2.121468 2.412366 3.378486 2.704925 7 H 2.129842 2.437090 3.378277 4.251287 3.756088 8 H 2.127411 3.056422 2.706186 3.756892 2.556030 9 C 2.879838 3.574972 2.676163 3.480100 2.775159 10 H 3.574583 4.424877 3.197731 4.041408 2.918510 11 C 2.676292 3.198219 2.020124 2.458115 2.392845 12 H 3.480096 4.041737 2.457972 2.632509 2.549061 13 H 2.775499 2.919318 2.393023 2.549424 3.108074 14 C 2.677495 3.201893 3.146138 4.037821 3.445238 15 H 3.480296 4.045966 4.035191 5.000414 4.160605 16 H 2.778869 2.925823 3.449746 4.169405 4.022448 6 7 8 9 10 6 C 0.000000 7 H 1.076033 0.000000 8 H 1.074191 1.801355 0.000000 9 C 2.677397 3.480390 2.778530 0.000000 10 H 3.201417 4.045692 2.924994 1.075862 0.000000 11 C 3.146163 4.035360 3.449621 1.389437 2.121231 12 H 4.037747 5.000476 4.169167 2.130232 2.437565 13 H 3.445401 4.160939 4.022463 2.127026 3.056165 14 C 2.019065 2.456532 2.389918 1.389347 2.121415 15 H 2.456298 2.632927 2.542091 2.129841 2.437034 16 H 2.390134 2.542608 3.103793 2.127387 3.056395 11 12 13 14 15 11 C 0.000000 12 H 1.075988 0.000000 13 H 1.074252 1.801333 0.000000 14 C 2.412373 3.378487 2.704953 0.000000 15 H 3.378277 4.251279 3.756134 1.076030 0.000000 16 H 2.706188 3.756900 2.556059 1.074183 1.801395 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 -1.413010 0.000864 -0.277230 2 1 0 -1.805554 0.002814 -1.278915 3 6 0 -0.976175 1.206105 0.258608 4 1 0 -1.301636 2.126548 -0.193732 5 1 0 -0.820871 1.275487 1.319308 6 6 0 -0.977000 -1.206258 0.254796 7 1 0 -1.301197 -2.124729 -0.202537 8 1 0 -0.823498 -1.280539 1.315365 9 6 0 1.412942 0.000443 0.277266 10 1 0 1.804952 0.002245 1.279166 11 6 0 0.976606 1.205826 -0.258643 12 1 0 1.302187 2.126158 0.193834 13 1 0 0.821534 1.275287 -1.319371 14 6 0 0.976686 -1.206545 -0.254850 15 1 0 1.300365 -2.125111 0.202652 16 1 0 0.823423 -1.280768 -1.315450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911816 4.0339936 2.4716423 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 231.7629247594 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) = -231.619320476 A.U. after 9 cycles Convg = 0.8728D-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 -0.000233540 -0.000137994 -0.000023924 2 1 0.000011112 0.000026410 0.000008643 3 6 0.000188961 0.000111069 0.000024931 4 1 -0.000098157 -0.000018296 -0.000062641 5 1 -0.000072992 -0.000039014 -0.000007118 6 6 0.000086844 0.000067557 0.000120212 7 1 -0.000036612 0.000014787 0.000031161 8 1 0.000068505 -0.000028940 0.000054831 9 6 0.000237607 -0.000131843 0.000036462 10 1 -0.000026318 0.000023121 -0.000014665 11 6 -0.000182246 0.000110803 -0.000021349 12 1 0.000093173 -0.000018126 0.000058541 13 1 0.000077620 -0.000038872 0.000006673 14 6 -0.000078475 0.000066980 -0.000112082 15 1 0.000024565 0.000015078 -0.000040178 16 1 -0.000060046 -0.000022719 -0.000059497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237607 RMS 0.000086364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055201 RMS 0.000015522 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02169 0.00800 0.01205 0.01458 0.02121 Eigenvalues --- 0.02514 0.03301 0.03375 0.03876 0.03927 Eigenvalues --- 0.03976 0.04184 0.04306 0.04476 0.04984 Eigenvalues --- 0.05078 0.05356 0.05470 0.05966 0.06203 Eigenvalues --- 0.06237 0.06370 0.07335 0.07487 0.07992 Eigenvalues --- 0.10153 0.10521 0.12117 0.25025 0.25225 Eigenvalues --- 0.25588 0.26949 0.27150 0.28239 0.28318 Eigenvalues --- 0.28456 0.30689 0.32733 0.35494 0.36170 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R11 1 -0.32258 0.30941 -0.24946 -0.24886 0.21685 R13 R12 R14 R23 R20 1 0.21682 0.16144 0.16139 -0.15798 -0.15589 RFO step: Lambda0=1.985125197D-08 Lambda=-1.69997637D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039433 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R2 2.62567 -0.00006 0.00000 -0.00027 -0.00027 2.62540 R3 2.62549 0.00004 0.00000 -0.00014 -0.00014 2.62536 R4 5.05746 -0.00004 0.00000 0.00098 0.00098 5.05844 R5 5.05973 -0.00001 0.00000 0.00082 0.00082 5.06055 R6 5.25130 0.00001 0.00000 0.00025 0.00025 5.25155 R7 2.03332 0.00001 0.00000 0.00000 0.00000 2.03332 R8 2.03004 0.00001 0.00000 0.00000 0.00000 2.03004 R9 5.05721 -0.00004 0.00000 0.00106 0.00106 5.05827 R10 3.81748 0.00001 0.00000 0.00189 0.00189 3.81937 R11 4.64489 -0.00002 0.00000 0.00002 0.00002 4.64491 R12 4.52216 -0.00002 0.00000 0.00096 0.00096 4.52312 R13 4.64516 -0.00002 0.00000 -0.00003 -0.00004 4.64513 R14 4.52182 -0.00001 0.00000 0.00101 0.00101 4.52283 R15 2.03341 0.00000 0.00000 -0.00002 -0.00002 2.03338 R16 2.02993 -0.00001 0.00000 0.00005 0.00005 2.02998 R17 5.05955 -0.00001 0.00000 0.00087 0.00087 5.06042 R18 3.81548 0.00001 0.00000 0.00285 0.00285 3.81833 R19 4.64173 -0.00001 0.00000 0.00149 0.00149 4.64322 R20 4.51670 0.00005 0.00000 0.00295 0.00295 4.51965 R21 4.64217 -0.00001 0.00000 0.00132 0.00132 4.64349 R22 5.25066 0.00001 0.00000 0.00048 0.00048 5.25114 R23 4.51629 0.00005 0.00000 0.00310 0.00310 4.51939 R24 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03306 R25 2.62565 -0.00005 0.00000 -0.00026 -0.00026 2.62540 R26 2.62549 0.00004 0.00000 -0.00014 -0.00014 2.62535 R27 2.03332 0.00001 0.00000 0.00000 0.00000 2.03332 R28 2.03004 0.00001 0.00000 0.00000 0.00000 2.03004 R29 2.03340 0.00000 0.00000 -0.00002 -0.00002 2.03338 R30 2.02991 0.00000 0.00000 0.00006 0.00006 2.02997 A1 2.06258 0.00000 0.00000 0.00015 0.00015 2.06273 A2 2.06304 -0.00001 0.00000 0.00006 0.00006 2.06310 A3 1.90862 0.00000 0.00000 0.00037 0.00037 1.90899 A4 1.91160 -0.00001 0.00000 -0.00026 -0.00026 1.91135 A5 1.51740 -0.00001 0.00000 -0.00023 -0.00023 1.51717 A6 2.10286 0.00002 0.00000 0.00018 0.00018 2.10304 A7 1.67834 0.00002 0.00000 0.00038 0.00038 1.67873 A8 1.86619 0.00001 0.00000 0.00021 0.00021 1.86640 A9 1.67932 0.00001 0.00000 0.00028 0.00028 1.67960 A10 0.93486 0.00001 0.00000 -0.00021 -0.00021 0.93465 A11 1.03753 0.00000 0.00000 -0.00022 -0.00022 1.03732 A12 2.07694 0.00001 0.00000 0.00028 0.00028 2.07722 A13 2.07403 0.00002 0.00000 0.00046 0.00046 2.07449 A14 1.46316 0.00000 0.00000 -0.00035 -0.00035 1.46281 A15 2.22175 0.00000 0.00000 -0.00016 -0.00016 2.22159 A16 1.57776 0.00000 0.00000 0.00016 0.00016 1.57791 A17 1.98621 0.00000 0.00000 0.00020 0.00020 1.98642 A18 2.28943 -0.00003 0.00000 -0.00123 -0.00123 2.28820 A19 1.51987 -0.00002 0.00000 -0.00071 -0.00071 1.51916 A20 1.49601 -0.00003 0.00000 -0.00131 -0.00131 1.49470 A21 1.46374 0.00000 0.00000 0.00011 0.00011 1.46385 A22 1.43825 -0.00002 0.00000 -0.00079 -0.00079 1.43746 A23 2.14197 -0.00001 0.00000 -0.00056 -0.00056 2.14141 A24 0.85173 0.00000 0.00000 -0.00010 -0.00010 0.85162 A25 0.85922 0.00000 0.00000 -0.00013 -0.00013 0.85909 A26 0.76044 0.00001 0.00000 -0.00003 -0.00003 0.76041 A27 2.07637 0.00002 0.00000 0.00035 0.00035 2.07672 A28 2.07487 -0.00003 0.00000 0.00010 0.00010 2.07498 A29 1.46234 -0.00003 0.00000 -0.00030 -0.00030 1.46204 A30 2.22414 -0.00002 0.00000 -0.00088 -0.00088 2.22326 A31 1.98631 0.00001 0.00000 0.00027 0.00027 1.98657 A32 2.28791 0.00000 0.00000 -0.00077 -0.00077 2.28714 A33 1.52179 -0.00002 0.00000 -0.00088 -0.00088 1.52091 A34 1.49183 0.00000 0.00000 -0.00022 -0.00022 1.49162 A35 1.43296 0.00003 0.00000 0.00064 0.00064 1.43360 A36 2.13986 0.00002 0.00000 0.00006 0.00006 2.13991 A37 0.85153 0.00002 0.00000 -0.00015 -0.00015 0.85138 A38 0.85948 0.00000 0.00000 -0.00030 -0.00030 0.85917 A39 0.76120 0.00000 0.00000 -0.00031 -0.00031 0.76089 A40 0.93490 0.00001 0.00000 -0.00022 -0.00022 0.93468 A41 1.03763 0.00000 0.00000 -0.00025 -0.00025 1.03739 A42 1.90818 0.00000 0.00000 0.00047 0.00047 1.90865 A43 1.67940 0.00001 0.00000 0.00026 0.00025 1.67966 A44 1.91115 -0.00001 0.00000 -0.00015 -0.00015 1.91100 A45 1.67844 0.00002 0.00000 0.00035 0.00035 1.67880 A46 1.51689 -0.00001 0.00000 -0.00010 -0.00010 1.51679 A47 1.86637 0.00001 0.00000 0.00016 0.00016 1.86653 A48 2.06253 0.00000 0.00000 0.00015 0.00015 2.06269 A49 2.06296 -0.00001 0.00000 0.00009 0.00009 2.06305 A50 2.10288 0.00002 0.00000 0.00017 0.00017 2.10306 A51 0.85168 0.00000 0.00000 -0.00009 -0.00009 0.85159 A52 0.85921 0.00000 0.00000 -0.00012 -0.00012 0.85909 A53 1.46307 0.00000 0.00000 -0.00033 -0.00033 1.46275 A54 2.28922 -0.00002 0.00000 -0.00119 -0.00119 2.28803 A55 1.46396 0.00000 0.00000 0.00008 0.00008 1.46403 A56 0.76043 0.00001 0.00000 -0.00003 -0.00003 0.76041 A57 2.22159 0.00000 0.00000 -0.00012 -0.00012 2.22147 A58 1.51974 -0.00002 0.00000 -0.00068 -0.00068 1.51906 A59 1.43847 -0.00002 0.00000 -0.00082 -0.00082 1.43765 A60 1.57760 0.00000 0.00000 0.00019 0.00019 1.57780 A61 1.49581 -0.00002 0.00000 -0.00127 -0.00127 1.49454 A62 2.14221 -0.00001 0.00000 -0.00059 -0.00059 2.14162 A63 2.07694 0.00001 0.00000 0.00027 0.00027 2.07721 A64 2.07405 0.00002 0.00000 0.00046 0.00046 2.07451 A65 1.98625 0.00000 0.00000 0.00019 0.00019 1.98644 A66 0.85147 0.00002 0.00000 -0.00013 -0.00013 0.85134 A67 0.85949 0.00000 0.00000 -0.00031 -0.00031 0.85918 A68 1.46228 -0.00003 0.00000 -0.00028 -0.00028 1.46199 A69 2.28761 0.00000 0.00000 -0.00066 -0.00066 2.28695 A70 0.76118 0.00000 0.00000 -0.00030 -0.00030 0.76088 A71 2.22399 -0.00002 0.00000 -0.00083 -0.00083 2.22316 A72 1.52158 -0.00002 0.00000 -0.00080 -0.00080 1.52077 A73 1.43326 0.00003 0.00000 0.00053 0.00053 1.43379 A74 1.49152 0.00001 0.00000 -0.00010 -0.00010 1.49142 A75 2.14016 0.00002 0.00000 -0.00005 -0.00005 2.14011 A76 2.07638 0.00002 0.00000 0.00035 0.00035 2.07673 A77 2.07485 -0.00002 0.00000 0.00010 0.00010 2.07496 A78 1.98639 0.00000 0.00000 0.00024 0.00024 1.98663 D1 0.31825 -0.00003 0.00000 -0.00193 -0.00193 0.31632 D2 2.87152 0.00001 0.00000 -0.00014 -0.00014 2.87138 D3 -2.02405 0.00000 0.00000 -0.00032 -0.00032 -2.02437 D4 -1.60911 -0.00001 0.00000 -0.00099 -0.00099 -1.61010 D5 -1.17089 0.00000 0.00000 -0.00050 -0.00050 -1.17139 D6 3.10444 -0.00001 0.00000 -0.00070 -0.00070 3.10374 D7 -0.62547 0.00003 0.00000 0.00109 0.00109 -0.62438 D8 0.76214 0.00002 0.00000 0.00091 0.00091 0.76305 D9 1.17708 0.00001 0.00000 0.00024 0.00024 1.17732 D10 1.61530 0.00002 0.00000 0.00072 0.00072 1.61603 D11 2.34378 -0.00003 0.00000 -0.00193 -0.00193 2.34185 D12 -1.38613 0.00001 0.00000 -0.00014 -0.00014 -1.38628 D13 0.00147 0.00000 0.00000 -0.00032 -0.00032 0.00116 D14 0.41642 -0.00001 0.00000 -0.00099 -0.00099 0.41543 D15 0.85464 0.00000 0.00000 -0.00051 -0.00051 0.85414 D16 1.98893 -0.00003 0.00000 -0.00203 -0.00203 1.98691 D17 -1.74098 0.00001 0.00000 -0.00024 -0.00024 -1.74122 D18 -0.35337 0.00000 0.00000 -0.00041 -0.00041 -0.35379 D19 0.06157 -0.00001 0.00000 -0.00108 -0.00108 0.06049 D20 0.49980 0.00000 0.00000 -0.00060 -0.00060 0.49919 D21 -0.31540 0.00002 0.00000 0.00130 0.00130 -0.31410 D22 -2.86938 0.00001 0.00000 -0.00010 -0.00010 -2.86947 D23 2.02432 0.00001 0.00000 0.00030 0.00030 2.02462 D24 1.61644 0.00000 0.00000 -0.00048 -0.00048 1.61596 D25 -3.10149 -0.00001 0.00000 0.00005 0.00005 -3.10144 D26 0.62771 -0.00002 0.00000 -0.00134 -0.00134 0.62637 D27 -0.76178 -0.00002 0.00000 -0.00094 -0.00094 -0.76272 D28 -1.16966 -0.00003 0.00000 -0.00172 -0.00172 -1.17138 D29 -2.33817 0.00001 0.00000 0.00065 0.00065 -2.33751 D30 1.39104 0.00000 0.00000 -0.00074 -0.00074 1.39030 D31 0.00155 0.00000 0.00000 -0.00034 -0.00034 0.00121 D32 -0.40633 -0.00001 0.00000 -0.00112 -0.00112 -0.40746 D33 1.43523 -0.00001 0.00000 -0.00032 -0.00032 1.43491 D34 2.46313 0.00000 0.00000 -0.00025 -0.00025 2.46288 D35 -2.14678 0.00000 0.00000 0.00032 0.00032 -2.14646 D36 1.97943 0.00000 0.00000 0.00080 0.00080 1.98022 D37 -0.05301 0.00002 0.00000 0.00084 0.00084 -0.05217 D38 -2.70415 -0.00001 0.00000 0.00002 0.00002 -2.70414 D39 -1.67625 0.00000 0.00000 0.00008 0.00008 -1.67617 D40 -0.00298 0.00000 0.00000 0.00065 0.00065 -0.00233 D41 -2.15996 0.00000 0.00000 0.00113 0.00113 -2.15882 D42 2.09080 0.00002 0.00000 0.00117 0.00117 2.09197 D43 -3.09514 -0.00002 0.00000 -0.00094 -0.00094 -3.09608 D44 -2.06724 -0.00001 0.00000 -0.00087 -0.00087 -2.06811 D45 -0.39397 -0.00001 0.00000 -0.00030 -0.00030 -0.39427 D46 -2.55094 -0.00001 0.00000 0.00017 0.00017 -2.55077 D47 1.69981 0.00001 0.00000 0.00022 0.00022 1.70003 D48 2.72945 -0.00002 0.00000 -0.00099 -0.00099 2.72847 D49 -2.52583 -0.00001 0.00000 -0.00092 -0.00092 -2.52675 D50 -0.85256 -0.00001 0.00000 -0.00035 -0.00035 -0.85291 D51 -3.00954 -0.00001 0.00000 0.00013 0.00013 -3.00941 D52 1.24122 0.00001 0.00000 0.00017 0.00017 1.24139 D53 -1.43270 -0.00001 0.00000 -0.00028 -0.00028 -1.43297 D54 -2.46160 0.00000 0.00000 -0.00007 -0.00007 -2.46168 D55 2.14103 0.00001 0.00000 0.00088 0.00088 2.14191 D56 -1.98747 0.00001 0.00000 0.00080 0.00080 -1.98667 D57 2.70662 -0.00001 0.00000 -0.00054 -0.00054 2.70608 D58 1.67771 0.00000 0.00000 -0.00034 -0.00034 1.67737 D59 -0.00284 0.00000 0.00000 0.00061 0.00061 -0.00223 D60 2.15185 0.00000 0.00000 0.00054 0.00054 2.15238 D61 3.10349 -0.00001 0.00000 -0.00087 -0.00087 3.10262 D62 2.07458 -0.00001 0.00000 -0.00067 -0.00067 2.07391 D63 0.39403 0.00000 0.00000 0.00028 0.00028 0.39431 D64 2.54872 0.00000 0.00000 0.00020 0.00020 2.54892 D65 -0.39389 -0.00001 0.00000 -0.00033 -0.00033 -0.39421 D66 -0.85249 -0.00001 0.00000 -0.00036 -0.00036 -0.85286 D67 -2.14644 0.00000 0.00000 0.00023 0.00023 -2.14621 D68 -0.00284 0.00000 0.00000 0.00061 0.00062 -0.00223 D69 -2.55104 -0.00001 0.00000 0.00018 0.00018 -2.55085 D70 -3.00964 -0.00001 0.00000 0.00015 0.00015 -3.00950 D71 1.97960 0.00000 0.00000 0.00074 0.00074 1.98034 D72 -2.15999 0.00000 0.00000 0.00112 0.00112 -2.15887 D73 1.69990 0.00001 0.00000 0.00019 0.00019 1.70009 D74 1.24129 0.00001 0.00000 0.00016 0.00016 1.24145 D75 -0.05265 0.00002 0.00000 0.00075 0.00075 -0.05190 D76 2.09094 0.00002 0.00000 0.00113 0.00113 2.09208 D77 -3.09517 -0.00002 0.00000 -0.00094 -0.00094 -3.09611 D78 2.72941 -0.00002 0.00000 -0.00098 -0.00098 2.72843 D79 1.43547 -0.00001 0.00000 -0.00039 -0.00039 1.43508 D80 -2.70412 -0.00001 0.00000 0.00000 0.00000 -2.70412 D81 -2.06728 -0.00001 0.00000 -0.00087 -0.00087 -2.06815 D82 -2.52589 -0.00001 0.00000 -0.00091 -0.00091 -2.52680 D83 2.46336 0.00000 0.00000 -0.00032 -0.00032 2.46304 D84 -1.67624 0.00000 0.00000 0.00007 0.00007 -1.67617 D85 0.39395 0.00000 0.00000 0.00030 0.00030 0.39426 D86 2.14072 0.00001 0.00000 0.00094 0.00094 2.14167 D87 -0.00298 0.00000 0.00000 0.00065 0.00065 -0.00233 D88 2.54883 0.00000 0.00000 0.00015 0.00015 2.54898 D89 -1.98759 0.00001 0.00000 0.00079 0.00079 -1.98680 D90 2.15190 0.00000 0.00000 0.00050 0.00050 2.15240 D91 3.10355 -0.00002 0.00000 -0.00090 -0.00090 3.10264 D92 -1.43287 -0.00001 0.00000 -0.00026 -0.00026 -1.43313 D93 2.70661 -0.00001 0.00000 -0.00055 -0.00055 2.70606 D94 2.07462 -0.00001 0.00000 -0.00069 -0.00069 2.07393 D95 -2.46180 0.00000 0.00000 -0.00005 -0.00005 -2.46185 D96 1.67768 0.00000 0.00000 -0.00034 -0.00034 1.67735 D97 -2.02631 0.00000 0.00000 -0.00057 -0.00057 -2.02688 D98 -0.90562 0.00001 0.00000 0.00039 0.00039 -0.90522 D99 0.00155 0.00000 0.00000 -0.00034 -0.00034 0.00121 D100 0.41652 -0.00001 0.00000 -0.00101 -0.00101 0.41551 D101 0.85472 0.00000 0.00000 -0.00053 -0.00053 0.85420 D102 2.34355 -0.00003 0.00000 -0.00189 -0.00189 2.34166 D103 -1.38626 0.00001 0.00000 -0.00014 -0.00014 -1.38640 D104 -0.35332 0.00000 0.00000 -0.00043 -0.00043 -0.35374 D105 0.06166 -0.00001 0.00000 -0.00110 -0.00110 0.06056 D106 0.49986 0.00000 0.00000 -0.00061 -0.00061 0.49924 D107 1.98868 -0.00003 0.00000 -0.00197 -0.00197 1.98671 D108 -1.74112 0.00001 0.00000 -0.00023 -0.00023 -1.74135 D109 -2.02348 0.00000 0.00000 -0.00045 -0.00045 -2.02393 D110 -1.60851 -0.00001 0.00000 -0.00112 -0.00112 -1.60963 D111 -1.17031 0.00000 0.00000 -0.00064 -0.00064 -1.17094 D112 0.31852 -0.00003 0.00000 -0.00200 -0.00200 0.31652 D113 2.87190 0.00001 0.00000 -0.00025 -0.00025 2.87165 D114 0.76235 0.00002 0.00000 0.00085 0.00085 0.76320 D115 1.17732 0.00001 0.00000 0.00018 0.00018 1.17750 D116 1.61552 0.00002 0.00000 0.00066 0.00066 1.61619 D117 3.10435 -0.00001 0.00000 -0.00070 -0.00070 3.10365 D118 -0.62546 0.00003 0.00000 0.00105 0.00105 -0.62441 D119 0.00148 0.00000 0.00000 -0.00032 -0.00032 0.00116 D120 -0.40646 -0.00001 0.00000 -0.00108 -0.00108 -0.40753 D121 -2.33783 0.00001 0.00000 0.00053 0.00053 -2.33731 D122 1.39121 0.00000 0.00000 -0.00082 -0.00082 1.39040 D123 2.02375 0.00001 0.00000 0.00044 0.00044 2.02418 D124 1.61581 0.00000 0.00000 -0.00032 -0.00032 1.61549 D125 -0.31556 0.00002 0.00000 0.00128 0.00128 -0.31428 D126 -2.86970 0.00001 0.00000 -0.00006 -0.00006 -2.86976 D127 -0.76200 -0.00002 0.00000 -0.00088 -0.00088 -0.76288 D128 -1.16994 -0.00003 0.00000 -0.00163 -0.00163 -1.17157 D129 -3.10131 -0.00001 0.00000 -0.00003 -0.00003 -3.10134 D130 0.62774 -0.00002 0.00000 -0.00137 -0.00137 0.62636 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-8.402663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404973 -0.000878 -0.315324 2 1 0 1.770459 -0.002389 -1.327182 3 6 0 0.983537 -1.206296 0.231961 4 1 0 1.295694 -2.126636 -0.229864 5 1 0 0.856847 -1.276318 1.296415 6 6 0 0.983957 1.206007 0.228983 7 1 0 1.294954 2.124806 -0.236752 8 1 0 0.858926 1.279731 1.293350 9 6 0 -1.404950 -0.000882 0.315328 10 1 0 -1.770022 -0.002383 1.327339 11 6 0 -0.983611 -1.206306 -0.232011 12 1 0 -1.295640 -2.126634 0.229923 13 1 0 -0.857099 -1.276360 -1.296484 14 6 0 -0.984021 1.206003 -0.229037 15 1 0 -1.294862 2.124802 0.236796 16 1 0 -0.859156 1.279709 -1.293420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389303 2.121218 0.000000 4 H 2.130280 2.437608 1.075987 0.000000 5 H 2.127180 3.056280 1.074252 1.801431 0.000000 6 C 1.389279 2.121428 2.412305 3.378495 2.705089 7 H 2.129979 2.437232 3.378300 4.251448 3.756353 8 H 2.127430 3.056454 2.705994 3.756898 2.556052 9 C 2.879824 3.575061 2.676723 3.479876 2.775787 10 H 3.574764 4.425098 3.198648 4.041775 2.919642 11 C 2.676813 3.199018 2.021124 2.458097 2.393381 12 H 3.479862 4.042023 2.457982 2.631808 2.548262 13 H 2.776058 2.920275 2.393531 2.548561 3.108172 14 C 2.677928 3.202076 3.146902 4.037769 3.446406 15 H 3.480296 4.045635 4.035758 5.000348 4.161762 16 H 2.779002 2.925712 3.450004 4.168659 4.023082 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074219 1.801523 0.000000 9 C 2.677857 3.480348 2.778783 0.000000 10 H 3.201718 4.045416 2.925123 1.075847 0.000000 11 C 3.146918 4.035862 3.449935 1.389299 2.121190 12 H 4.037705 5.000370 4.168495 2.130272 2.437581 13 H 3.446547 4.162006 4.023131 2.127186 3.056287 14 C 2.020575 2.457231 2.391559 1.389275 2.121391 15 H 2.457085 2.632754 2.543474 2.129982 2.437208 16 H 2.391696 2.543801 3.105348 2.127410 3.056439 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074251 1.801444 0.000000 14 C 2.412310 3.378493 2.705120 0.000000 15 H 3.378304 4.251442 3.756393 1.076018 0.000000 16 H 2.705984 3.756895 2.556072 1.074214 1.801550 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 -1.412923 0.000681 -0.277587 2 1 0 -1.805367 0.002234 -1.279298 3 6 0 -0.976863 1.206054 0.258221 4 1 0 -1.301175 2.126428 -0.195081 5 1 0 -0.821713 1.276059 1.318902 6 6 0 -0.977612 -1.206249 0.255253 7 1 0 -1.301060 -2.125014 -0.201991 8 1 0 -0.824139 -1.279990 1.315891 9 6 0 1.412876 0.000393 0.277613 10 1 0 1.804911 0.001852 1.279488 11 6 0 0.977159 1.205862 -0.258249 12 1 0 1.301538 2.126156 0.195167 13 1 0 0.822202 1.275933 -1.318953 14 6 0 0.977399 -1.206447 -0.255289 15 1 0 1.300505 -2.125280 0.202054 16 1 0 0.824076 -1.280136 -1.315948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909209 4.0319275 2.4709914 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 231.7414354347 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) = -231.619321565 A.U. after 9 cycles Convg = 0.8499D-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 -0.000111822 -0.000063198 0.000025286 2 1 -0.000022826 0.000021275 -0.000009090 3 6 0.000034346 0.000029084 -0.000032867 4 1 -0.000034092 0.000000255 -0.000033243 5 1 -0.000056097 -0.000016821 -0.000016351 6 6 -0.000016974 0.000047141 0.000019498 7 1 0.000001389 0.000001745 0.000042017 8 1 0.000023271 -0.000021610 0.000016669 9 6 0.000117275 -0.000060144 -0.000015540 10 1 0.000010449 0.000019846 0.000004288 11 6 -0.000031521 0.000027998 0.000036618 12 1 0.000030194 0.000000252 0.000029691 13 1 0.000061005 -0.000016274 0.000015897 14 6 0.000022639 0.000045781 -0.000015958 15 1 -0.000008343 0.000001731 -0.000047121 16 1 -0.000018892 -0.000017063 -0.000019795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117275 RMS 0.000037275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031818 RMS 0.000008886 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02167 0.00722 0.01030 0.01458 0.02155 Eigenvalues --- 0.02516 0.03215 0.03329 0.03873 0.03941 Eigenvalues --- 0.03957 0.04179 0.04234 0.04321 0.04984 Eigenvalues --- 0.05064 0.05318 0.05467 0.05963 0.06203 Eigenvalues --- 0.06242 0.06366 0.07332 0.07488 0.07990 Eigenvalues --- 0.10152 0.10518 0.11922 0.25023 0.25229 Eigenvalues --- 0.25582 0.26957 0.27149 0.28248 0.28320 Eigenvalues --- 0.28441 0.30690 0.32700 0.35461 0.36173 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R11 1 -0.31933 0.31173 -0.24882 -0.24796 0.21563 R13 R14 R12 R23 R20 1 0.21551 0.16237 0.16235 -0.15313 -0.15136 RFO step: Lambda0=3.427803586D-09 Lambda=-6.07721259D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031541 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00000 0.00000 2.03304 R2 2.62540 -0.00002 0.00000 -0.00012 -0.00012 2.62528 R3 2.62536 0.00002 0.00000 -0.00001 -0.00001 2.62535 R4 5.05844 -0.00003 0.00000 -0.00018 -0.00018 5.05827 R5 5.06055 -0.00001 0.00000 -0.00045 -0.00045 5.06010 R6 5.25155 0.00000 0.00000 -0.00070 -0.00070 5.25085 R7 2.03332 0.00001 0.00000 0.00000 0.00000 2.03332 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 5.05827 -0.00003 0.00000 -0.00013 -0.00013 5.05815 R10 3.81937 -0.00001 0.00000 -0.00015 -0.00015 3.81923 R11 4.64491 -0.00001 0.00000 -0.00093 -0.00093 4.64398 R12 4.52312 -0.00003 0.00000 -0.00075 -0.00075 4.52237 R13 4.64513 -0.00002 0.00000 -0.00098 -0.00098 4.64415 R14 4.52283 -0.00003 0.00000 -0.00070 -0.00070 4.52214 R15 2.03338 -0.00001 0.00000 -0.00003 -0.00003 2.03335 R16 2.02998 -0.00001 0.00000 0.00003 0.00003 2.03001 R17 5.06042 -0.00001 0.00000 -0.00041 -0.00041 5.06000 R18 3.81833 -0.00001 0.00000 0.00050 0.00050 3.81883 R19 4.64322 0.00000 0.00000 0.00015 0.00015 4.64337 R20 4.51965 0.00001 0.00000 0.00103 0.00103 4.52068 R21 4.64349 -0.00001 0.00000 0.00004 0.00004 4.64353 R22 5.25114 0.00000 0.00000 -0.00055 -0.00055 5.25059 R23 4.51939 0.00002 0.00000 0.00113 0.00113 4.52052 R24 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R25 2.62540 -0.00002 0.00000 -0.00012 -0.00012 2.62527 R26 2.62535 0.00002 0.00000 -0.00001 -0.00001 2.62534 R27 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R28 2.03004 0.00001 0.00000 -0.00001 -0.00001 2.03003 R29 2.03338 -0.00001 0.00000 -0.00003 -0.00003 2.03335 R30 2.02997 0.00000 0.00000 0.00004 0.00004 2.03001 A1 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A2 2.06310 -0.00001 0.00000 -0.00002 -0.00002 2.06309 A3 1.90899 0.00000 0.00000 0.00030 0.00030 1.90929 A4 1.91135 -0.00001 0.00000 -0.00029 -0.00029 1.91106 A5 1.51717 -0.00001 0.00000 -0.00033 -0.00033 1.51684 A6 2.10304 0.00001 0.00000 0.00006 0.00006 2.10310 A7 1.67873 0.00001 0.00000 0.00025 0.00025 1.67898 A8 1.86640 0.00001 0.00000 0.00007 0.00007 1.86648 A9 1.67960 0.00001 0.00000 0.00011 0.00011 1.67971 A10 0.93465 0.00001 0.00000 0.00005 0.00005 0.93470 A11 1.03732 0.00000 0.00000 0.00004 0.00004 1.03735 A12 2.07722 0.00001 0.00000 0.00011 0.00011 2.07733 A13 2.07449 0.00000 0.00000 0.00022 0.00022 2.07471 A14 1.46281 -0.00001 0.00000 -0.00022 -0.00022 1.46258 A15 2.22159 0.00000 0.00000 0.00014 0.00014 2.22174 A16 1.57791 0.00000 0.00000 0.00026 0.00026 1.57818 A17 1.98642 0.00000 0.00000 0.00012 0.00012 1.98653 A18 2.28820 -0.00001 0.00000 -0.00055 -0.00055 2.28765 A19 1.51916 0.00000 0.00000 -0.00030 -0.00030 1.51886 A20 1.49470 -0.00001 0.00000 -0.00083 -0.00083 1.49387 A21 1.46385 0.00000 0.00000 0.00006 0.00006 1.46391 A22 1.43746 -0.00001 0.00000 -0.00066 -0.00066 1.43680 A23 2.14141 -0.00001 0.00000 -0.00029 -0.00029 2.14112 A24 0.85162 0.00000 0.00000 0.00009 0.00009 0.85171 A25 0.85909 0.00000 0.00000 0.00010 0.00010 0.85919 A26 0.76041 0.00001 0.00000 0.00017 0.00017 0.76058 A27 2.07672 0.00001 0.00000 0.00019 0.00019 2.07691 A28 2.07498 -0.00002 0.00000 -0.00005 -0.00005 2.07493 A29 1.46204 -0.00002 0.00000 -0.00014 -0.00014 1.46190 A30 2.22326 -0.00001 0.00000 -0.00044 -0.00044 2.22282 A31 1.98657 0.00000 0.00000 0.00004 0.00004 1.98661 A32 2.28714 0.00001 0.00000 -0.00012 -0.00012 2.28703 A33 1.52091 0.00000 0.00000 -0.00049 -0.00049 1.52042 A34 1.49162 0.00001 0.00000 0.00015 0.00015 1.49177 A35 1.43360 0.00002 0.00000 0.00067 0.00067 1.43427 A36 2.13991 0.00001 0.00000 0.00033 0.00033 2.14025 A37 0.85138 0.00001 0.00000 0.00008 0.00008 0.85146 A38 0.85917 0.00000 0.00000 -0.00003 -0.00003 0.85915 A39 0.76089 0.00000 0.00000 -0.00009 -0.00009 0.76080 A40 0.93468 0.00001 0.00000 0.00005 0.00005 0.93472 A41 1.03739 0.00000 0.00000 0.00002 0.00002 1.03740 A42 1.90865 0.00000 0.00000 0.00039 0.00039 1.90904 A43 1.67966 0.00001 0.00000 0.00009 0.00009 1.67975 A44 1.91100 -0.00001 0.00000 -0.00019 -0.00019 1.91081 A45 1.67880 0.00001 0.00000 0.00023 0.00023 1.67903 A46 1.51679 -0.00001 0.00000 -0.00023 -0.00023 1.51656 A47 1.86653 0.00001 0.00000 0.00004 0.00004 1.86657 A48 2.06269 0.00000 0.00000 0.00011 0.00011 2.06280 A49 2.06305 -0.00001 0.00000 0.00000 0.00000 2.06304 A50 2.10306 0.00001 0.00000 0.00006 0.00006 2.10311 A51 0.85159 0.00000 0.00000 0.00010 0.00010 0.85169 A52 0.85909 0.00000 0.00000 0.00010 0.00010 0.85919 A53 1.46275 -0.00001 0.00000 -0.00020 -0.00020 1.46254 A54 2.28803 0.00000 0.00000 -0.00051 -0.00051 2.28752 A55 1.46403 0.00000 0.00000 0.00003 0.00003 1.46406 A56 0.76041 0.00001 0.00000 0.00018 0.00018 0.76058 A57 2.22147 0.00000 0.00000 0.00018 0.00018 2.22165 A58 1.51906 0.00000 0.00000 -0.00027 -0.00027 1.51878 A59 1.43765 -0.00001 0.00000 -0.00070 -0.00070 1.43695 A60 1.57780 0.00000 0.00000 0.00029 0.00029 1.57809 A61 1.49454 -0.00001 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-0.00012 -2.70426 D39 -1.67617 0.00000 0.00000 0.00003 0.00003 -1.67614 D40 -0.00233 0.00000 0.00000 0.00058 0.00058 -0.00174 D41 -2.15882 0.00000 0.00000 0.00085 0.00085 -2.15797 D42 2.09197 0.00001 0.00000 0.00084 0.00084 2.09281 D43 -3.09608 -0.00001 0.00000 -0.00082 -0.00082 -3.09690 D44 -2.06811 -0.00001 0.00000 -0.00067 -0.00067 -2.06878 D45 -0.39427 0.00000 0.00000 -0.00012 -0.00012 -0.39439 D46 -2.55077 0.00000 0.00000 0.00015 0.00015 -2.55062 D47 1.70003 0.00000 0.00000 0.00014 0.00014 1.70016 D48 2.72847 -0.00001 0.00000 -0.00088 -0.00088 2.72758 D49 -2.52675 -0.00001 0.00000 -0.00073 -0.00073 -2.52748 D50 -0.85291 0.00000 0.00000 -0.00018 -0.00018 -0.85309 D51 -3.00941 0.00000 0.00000 0.00009 0.00009 -3.00932 D52 1.24139 0.00000 0.00000 0.00008 0.00008 1.24146 D53 -1.43297 0.00000 0.00000 -0.00024 -0.00024 -1.43322 D54 -2.46168 0.00000 0.00000 -0.00010 -0.00010 -2.46178 D55 2.14191 0.00000 0.00000 0.00069 0.00069 2.14259 D56 -1.98667 0.00001 0.00000 0.00081 0.00081 -1.98586 D57 2.70608 -0.00001 0.00000 -0.00038 -0.00038 2.70570 D58 1.67737 0.00000 0.00000 -0.00023 -0.00023 1.67714 D59 -0.00223 0.00000 0.00000 0.00055 0.00055 -0.00167 D60 2.15238 0.00001 0.00000 0.00068 0.00068 2.15306 D61 3.10262 -0.00001 0.00000 -0.00083 -0.00083 3.10179 D62 2.07391 0.00000 0.00000 -0.00069 -0.00069 2.07323 D63 0.39431 0.00000 0.00000 0.00010 0.00010 0.39441 D64 2.54892 0.00000 0.00000 0.00022 0.00022 2.54914 D65 -0.39421 0.00000 0.00000 -0.00013 -0.00013 -0.39435 D66 -0.85286 0.00000 0.00000 -0.00019 -0.00019 -0.85305 D67 -2.14621 0.00001 0.00000 0.00037 0.00037 -2.14584 D68 -0.00223 0.00000 0.00000 0.00055 0.00055 -0.00167 D69 -2.55085 0.00000 0.00000 0.00017 0.00017 -2.55068 D70 -3.00950 0.00000 0.00000 0.00011 0.00011 -3.00938 D71 1.98034 0.00001 0.00000 0.00067 0.00067 1.98101 D72 -2.15887 0.00000 0.00000 0.00086 0.00086 -2.15801 D73 1.70009 0.00000 0.00000 0.00012 0.00012 1.70021 D74 1.24145 0.00000 0.00000 0.00007 0.00007 1.24151 D75 -0.05190 0.00001 0.00000 0.00063 0.00063 -0.05127 D76 2.09208 0.00001 0.00000 0.00081 0.00081 2.09289 D77 -3.09611 -0.00001 0.00000 -0.00082 -0.00082 -3.09693 D78 2.72843 -0.00001 0.00000 -0.00087 -0.00087 2.72756 D79 1.43508 0.00000 0.00000 -0.00031 -0.00031 1.43477 D80 -2.70412 -0.00001 0.00000 -0.00013 -0.00013 -2.70425 D81 -2.06815 -0.00001 0.00000 -0.00066 -0.00066 -2.06882 D82 -2.52680 -0.00001 0.00000 -0.00072 -0.00072 -2.52752 D83 2.46304 0.00000 0.00000 -0.00016 -0.00016 2.46288 D84 -1.67617 0.00000 0.00000 0.00003 0.00003 -1.67614 D85 0.39426 0.00000 0.00000 0.00011 0.00011 0.39437 D86 2.14167 0.00000 0.00000 0.00075 0.00075 2.14242 D87 -0.00233 0.00000 0.00000 0.00058 0.00058 -0.00174 D88 2.54898 0.00000 0.00000 0.00019 0.00019 2.54917 D89 -1.98680 0.00001 0.00000 0.00083 0.00083 -1.98597 D90 2.15240 0.00001 0.00000 0.00066 0.00066 2.15305 D91 3.10264 -0.00001 0.00000 -0.00085 -0.00085 3.10179 D92 -1.43313 0.00000 0.00000 -0.00021 -0.00021 -1.43334 D93 2.70606 -0.00001 0.00000 -0.00038 -0.00038 2.70568 D94 2.07393 0.00000 0.00000 -0.00070 -0.00070 2.07323 D95 -2.46185 0.00000 0.00000 -0.00006 -0.00006 -2.46191 D96 1.67735 0.00000 0.00000 -0.00023 -0.00023 1.67712 D97 -2.02688 0.00000 0.00000 -0.00058 -0.00058 -2.02746 D98 -0.90522 0.00001 0.00000 0.00059 0.00059 -0.90463 D99 0.00121 0.00000 0.00000 -0.00030 -0.00030 0.00091 D100 0.41551 -0.00001 0.00000 -0.00086 -0.00086 0.41465 D101 0.85420 0.00000 0.00000 -0.00026 -0.00026 0.85393 D102 2.34166 -0.00001 0.00000 -0.00101 -0.00101 2.34065 D103 -1.38640 0.00001 0.00000 -0.00017 -0.00017 -1.38657 D104 -0.35374 0.00000 0.00000 -0.00047 -0.00047 -0.35422 D105 0.06056 -0.00001 0.00000 -0.00103 -0.00103 0.05952 D106 0.49924 0.00000 0.00000 -0.00044 -0.00044 0.49881 D107 1.98671 -0.00001 0.00000 -0.00118 -0.00118 1.98552 D108 -1.74135 0.00000 0.00000 -0.00034 -0.00034 -1.74169 D109 -2.02393 0.00000 0.00000 -0.00026 -0.00026 -2.02420 D110 -1.60963 -0.00001 0.00000 -0.00082 -0.00082 -1.61045 D111 -1.17094 0.00000 0.00000 -0.00022 -0.00022 -1.17117 D112 0.31652 -0.00001 0.00000 -0.00097 -0.00097 0.31555 D113 2.87165 0.00001 0.00000 -0.00013 -0.00013 2.87152 D114 0.76320 0.00001 0.00000 0.00026 0.00026 0.76346 D115 1.17750 0.00000 0.00000 -0.00030 -0.00030 1.17720 D116 1.61619 0.00001 0.00000 0.00030 0.00030 1.61648 D117 3.10365 0.00000 0.00000 -0.00045 -0.00045 3.10320 D118 -0.62441 0.00002 0.00000 0.00039 0.00039 -0.62401 D119 0.00116 0.00000 0.00000 -0.00029 -0.00029 0.00087 D120 -0.40753 -0.00001 0.00000 -0.00106 -0.00106 -0.40859 D121 -2.33731 -0.00001 0.00000 -0.00023 -0.00023 -2.33754 D122 1.39040 0.00000 0.00000 -0.00053 -0.00053 1.38987 D123 2.02418 0.00000 0.00000 0.00024 0.00024 2.02442 D124 1.61549 0.00000 0.00000 -0.00053 -0.00053 1.61496 D125 -0.31428 0.00000 0.00000 0.00030 0.00030 -0.31398 D126 -2.86976 0.00000 0.00000 0.00000 0.00000 -2.86976 D127 -0.76288 -0.00001 0.00000 -0.00030 -0.00030 -0.76318 D128 -1.17157 -0.00001 0.00000 -0.00107 -0.00107 -1.17264 D129 -3.10134 -0.00001 0.00000 -0.00024 -0.00024 -3.10158 D130 0.62636 -0.00001 0.00000 -0.00054 -0.00054 0.62582 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001666 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.021453D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -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) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,14) 2.6779 -DE/DX = 0.0 ! ! R6 R(1,16) 2.779 -DE/DX = 0.0 ! ! R7 R(3,4) 1.076 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R10 R(3,11) 2.0211 -DE/DX = 0.0 ! ! R11 R(3,12) 2.458 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3935 -DE/DX = 0.0 ! ! R13 R(4,11) 2.4581 -DE/DX = 0.0 ! ! R14 R(5,11) 2.3934 -DE/DX = 0.0 ! ! R15 R(6,7) 1.076 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R17 R(6,9) 2.6779 -DE/DX = 0.0 ! ! R18 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R19 R(6,15) 2.4571 -DE/DX = 0.0 ! ! R20 R(6,16) 2.3917 -DE/DX = 0.0 ! ! R21 R(7,14) 2.4572 -DE/DX = 0.0 ! ! R22 R(8,9) 2.7788 -DE/DX = 0.0 ! ! R23 R(8,14) 2.3916 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R26 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R27 R(11,12) 1.076 -DE/DX = 0.0 ! ! R28 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R29 R(14,15) 1.076 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1858 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2071 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3769 -DE/DX = 0.0 ! ! A4 A(2,1,14) 109.512 -DE/DX = 0.0 ! ! A5 A(2,1,16) 86.9275 -DE/DX = 0.0 ! ! A6 A(3,1,6) 120.4953 -DE/DX = 0.0 ! ! A7 A(3,1,14) 96.1839 -DE/DX = 0.0 ! ! A8 A(3,1,16) 106.9371 -DE/DX = 0.0 ! ! A9 A(6,1,11) 96.2341 -DE/DX = 0.0 ! ! A10 A(11,1,14) 53.5515 -DE/DX = 0.0 ! ! A11 A(11,1,16) 59.4338 -DE/DX = 0.0 ! ! A12 A(1,3,4) 119.0159 -DE/DX = 0.0 ! ! A13 A(1,3,5) 118.8596 -DE/DX = 0.0 ! ! A14 A(1,3,9) 83.8126 -DE/DX = 0.0 ! ! A15 A(1,3,12) 127.2878 -DE/DX = 0.0 ! ! A16 A(1,3,13) 90.4078 -DE/DX = 0.0 ! ! A17 A(4,3,5) 113.8132 -DE/DX = 0.0 ! ! A18 A(4,3,9) 131.104 -DE/DX = 0.0 ! ! A19 A(4,3,12) 87.0415 -DE/DX = 0.0 ! ! A20 A(4,3,13) 85.64 -DE/DX = 0.0 ! ! A21 A(5,3,9) 83.8725 -DE/DX = 0.0 ! ! A22 A(5,3,12) 82.3605 -DE/DX = 0.0 ! ! A23 A(5,3,13) 122.6938 -DE/DX = 0.0 ! ! A24 A(9,3,12) 48.7943 -DE/DX = 0.0 ! ! A25 A(9,3,13) 49.2223 -DE/DX = 0.0 ! ! A26 A(12,3,13) 43.5683 -DE/DX = 0.0 ! ! A27 A(1,6,7) 118.9873 -DE/DX = 0.0 ! ! A28 A(1,6,8) 118.8874 -DE/DX = 0.0 ! ! A29 A(1,6,9) 83.7686 -DE/DX = 0.0 ! ! A30 A(1,6,15) 127.3837 -DE/DX = 0.0 ! ! A31 A(7,6,8) 113.8222 -DE/DX = 0.0 ! ! A32 A(7,6,9) 131.0437 -DE/DX = 0.0 ! ! A33 A(7,6,15) 87.1416 -DE/DX = 0.0 ! ! A34 A(7,6,16) 85.4634 -DE/DX = 0.0 ! ! A35 A(8,6,15) 82.1395 -DE/DX = 0.0 ! ! A36 A(8,6,16) 122.608 -DE/DX = 0.0 ! ! A37 A(9,6,15) 48.7805 -DE/DX = 0.0 ! ! A38 A(9,6,16) 49.227 -DE/DX = 0.0 ! ! A39 A(15,6,16) 43.5961 -DE/DX = 0.0 ! ! A40 A(3,9,6) 53.5531 -DE/DX = 0.0 ! ! A41 A(3,9,8) 59.4378 -DE/DX = 0.0 ! ! A42 A(3,9,10) 109.3576 -DE/DX = 0.0 ! ! A43 A(3,9,14) 96.2374 -DE/DX = 0.0 ! ! A44 A(6,9,10) 109.4922 -DE/DX = 0.0 ! ! A45 A(6,9,11) 96.1879 -DE/DX = 0.0 ! ! A46 A(8,9,10) 86.9058 -DE/DX = 0.0 ! ! A47 A(8,9,11) 106.9443 -DE/DX = 0.0 ! ! A48 A(10,9,11) 118.1832 -DE/DX = 0.0 ! ! A49 A(10,9,14) 118.2038 -DE/DX = 0.0 ! ! A50 A(11,9,14) 120.4963 -DE/DX = 0.0 ! ! A51 A(1,11,4) 48.7925 -DE/DX = 0.0 ! ! A52 A(1,11,5) 49.2221 -DE/DX = 0.0 ! ! A53 A(1,11,9) 83.8092 -DE/DX = 0.0 ! ! A54 A(1,11,12) 131.0947 -DE/DX = 0.0 ! ! A55 A(1,11,13) 83.8829 -DE/DX = 0.0 ! ! A56 A(4,11,5) 43.5681 -DE/DX = 0.0 ! ! A57 A(4,11,9) 127.2811 -DE/DX = 0.0 ! ! A58 A(4,11,12) 87.0355 -DE/DX = 0.0 ! ! A59 A(4,11,13) 82.3713 -DE/DX = 0.0 ! ! A60 A(5,11,9) 90.4012 -DE/DX = 0.0 ! ! A61 A(5,11,12) 85.6308 -DE/DX = 0.0 ! ! A62 A(5,11,13) 122.7057 -DE/DX = 0.0 ! ! A63 A(9,11,12) 119.0155 -DE/DX = 0.0 ! ! A64 A(9,11,13) 118.8605 -DE/DX = 0.0 ! ! A65 A(12,11,13) 113.8146 -DE/DX = 0.0 ! ! A66 A(1,14,7) 48.7784 -DE/DX = 0.0 ! ! A67 A(1,14,8) 49.2276 -DE/DX = 0.0 ! ! A68 A(1,14,9) 83.7659 -DE/DX = 0.0 ! ! A69 A(1,14,15) 131.0327 -DE/DX = 0.0 ! ! A70 A(7,14,8) 43.5951 -DE/DX = 0.0 ! ! A71 A(7,14,9) 127.3775 -DE/DX = 0.0 ! ! A72 A(7,14,15) 87.134 -DE/DX = 0.0 ! ! A73 A(7,14,16) 82.1504 -DE/DX = 0.0 ! ! A74 A(8,14,15) 85.4519 -DE/DX = 0.0 ! ! A75 A(8,14,16) 122.6191 -DE/DX = 0.0 ! ! A76 A(9,14,15) 118.988 -DE/DX = 0.0 ! ! A77 A(9,14,16) 118.8863 -DE/DX = 0.0 ! ! A78 A(15,14,16) 113.8254 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1239 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5182 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.9879 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.2518 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) -67.1157 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.8312 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -35.7745 -DE/DX = 0.0 ! ! D8 D(6,1,3,9) 43.7194 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) 67.4554 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) 92.5916 -DE/DX = 0.0 ! ! D11 D(14,1,3,4) 134.178 -DE/DX = 0.0 ! ! D12 D(14,1,3,5) -79.4277 -DE/DX = 0.0 ! ! D13 D(14,1,3,9) 0.0662 -DE/DX = 0.0 ! ! D14 D(14,1,3,12) 23.8022 -DE/DX = 0.0 ! ! D15 D(14,1,3,13) 48.9384 -DE/DX = 0.0 ! ! D16 D(16,1,3,4) 113.8414 -DE/DX = 0.0 ! ! D17 D(16,1,3,5) -99.7644 -DE/DX = 0.0 ! ! D18 D(16,1,3,9) -20.2704 -DE/DX = 0.0 ! ! D19 D(16,1,3,12) 3.4656 -DE/DX = 0.0 ! ! D20 D(16,1,3,13) 28.6018 -DE/DX = 0.0 ! ! D21 D(2,1,6,7) -17.9964 -DE/DX = 0.0 ! ! D22 D(2,1,6,8) -164.4087 -DE/DX = 0.0 ! ! D23 D(2,1,6,9) 116.0023 -DE/DX = 0.0 ! ! D24 D(2,1,6,15) 92.5876 -DE/DX = 0.0 ! ! D25 D(3,1,6,7) -177.6995 -DE/DX = 0.0 ! ! D26 D(3,1,6,8) 35.8883 -DE/DX = 0.0 ! ! D27 D(3,1,6,9) -43.7008 -DE/DX = 0.0 ! ! D28 D(3,1,6,15) -67.1154 -DE/DX = 0.0 ! ! D29 D(11,1,6,7) -133.9295 -DE/DX = 0.0 ! ! D30 D(11,1,6,8) 79.6582 -DE/DX = 0.0 ! ! D31 D(11,1,6,9) 0.0692 -DE/DX = 0.0 ! ! D32 D(11,1,6,15) -23.3455 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) 82.2145 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) 141.1128 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.9833 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.4585 -DE/DX = 0.0 ! ! D37 D(2,1,11,13) -2.9889 -DE/DX = 0.0 ! ! D38 D(6,1,11,4) -154.9355 -DE/DX = 0.0 ! ! D39 D(6,1,11,5) -96.0372 -DE/DX = 0.0 ! ! D40 D(6,1,11,9) -0.1333 -DE/DX = 0.0 ! ! D41 D(6,1,11,12) -123.6916 -DE/DX = 0.0 ! ! D42 D(6,1,11,13) 119.8611 -DE/DX = 0.0 ! ! D43 D(14,1,11,4) -177.3924 -DE/DX = 0.0 ! ! D44 D(14,1,11,5) -118.494 -DE/DX = 0.0 ! ! D45 D(14,1,11,9) -22.5901 -DE/DX = 0.0 ! ! D46 D(14,1,11,12) -146.1484 -DE/DX = 0.0 ! ! D47 D(14,1,11,13) 97.4043 -DE/DX = 0.0 ! ! D48 D(16,1,11,4) 156.3297 -DE/DX = 0.0 ! ! D49 D(16,1,11,5) -144.772 -DE/DX = 0.0 ! ! D50 D(16,1,11,9) -48.8681 -DE/DX = 0.0 ! ! D51 D(16,1,11,12) -172.4264 -DE/DX = 0.0 ! ! D52 D(16,1,11,13) 71.1263 -DE/DX = 0.0 ! ! D53 D(2,1,14,7) -82.1033 -DE/DX = 0.0 ! ! D54 D(2,1,14,8) -141.0438 -DE/DX = 0.0 ! ! D55 D(2,1,14,9) 122.7222 -DE/DX = 0.0 ! ! D56 D(2,1,14,15) -113.8278 -DE/DX = 0.0 ! ! D57 D(3,1,14,7) 155.0469 -DE/DX = 0.0 ! ! D58 D(3,1,14,8) 96.1065 -DE/DX = 0.0 ! ! D59 D(3,1,14,9) -0.1276 -DE/DX = 0.0 ! ! D60 D(3,1,14,15) 123.3225 -DE/DX = 0.0 ! ! D61 D(11,1,14,7) 177.767 -DE/DX = 0.0 ! ! D62 D(11,1,14,8) 118.8266 -DE/DX = 0.0 ! ! D63 D(11,1,14,9) 22.5925 -DE/DX = 0.0 ! ! D64 D(11,1,14,15) 146.0426 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) -22.5868 -DE/DX = 0.0 ! ! D66 D(1,3,9,8) -48.8651 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.9685 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) -0.1276 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) -146.1532 -DE/DX = 0.0 ! ! D70 D(4,3,9,8) -172.4315 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) 113.4651 -DE/DX = 0.0 ! ! D72 D(4,3,9,14) -123.694 -DE/DX = 0.0 ! ! D73 D(5,3,9,6) 97.408 -DE/DX = 0.0 ! ! D74 D(5,3,9,8) 71.1296 -DE/DX = 0.0 ! ! D75 D(5,3,9,10) -2.9738 -DE/DX = 0.0 ! ! D76 D(5,3,9,14) 119.8672 -DE/DX = 0.0 ! ! D77 D(12,3,9,6) -177.3941 -DE/DX = 0.0 ! ! D78 D(12,3,9,8) 156.3276 -DE/DX = 0.0 ! ! D79 D(12,3,9,10) 82.2242 -DE/DX = 0.0 ! ! D80 D(12,3,9,14) -154.9349 -DE/DX = 0.0 ! ! D81 D(13,3,9,6) -118.4964 -DE/DX = 0.0 ! ! D82 D(13,3,9,8) -144.7748 -DE/DX = 0.0 ! ! D83 D(13,3,9,10) 141.1218 -DE/DX = 0.0 ! ! D84 D(13,3,9,14) -96.0372 -DE/DX = 0.0 ! ! D85 D(1,6,9,3) 22.5892 -DE/DX = 0.0 ! ! D86 D(1,6,9,10) 122.7085 -DE/DX = 0.0 ! ! D87 D(1,6,9,11) -0.1333 -DE/DX = 0.0 ! ! D88 D(7,6,9,3) 146.0457 -DE/DX = 0.0 ! ! D89 D(7,6,9,10) -113.835 -DE/DX = 0.0 ! ! D90 D(7,6,9,11) 123.3233 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) 177.7684 -DE/DX = 0.0 ! ! D92 D(15,6,9,10) -82.1123 -DE/DX = 0.0 ! ! D93 D(15,6,9,11) 155.046 -DE/DX = 0.0 ! ! D94 D(16,6,9,3) 118.8273 -DE/DX = 0.0 ! ! D95 D(16,6,9,10) -141.0534 -DE/DX = 0.0 ! ! D96 D(16,6,9,11) 96.1048 -DE/DX = 0.0 ! ! D97 D(14,6,16,1) -116.1317 -DE/DX = 0.0 ! ! D98 D(6,8,9,14) -51.8655 -DE/DX = 0.0 ! ! D99 D(6,9,11,1) 0.0692 -DE/DX = 0.0 ! ! D100 D(6,9,11,4) 23.8069 -DE/DX = 0.0 ! ! D101 D(6,9,11,5) 48.9418 -DE/DX = 0.0 ! ! D102 D(6,9,11,12) 134.1672 -DE/DX = 0.0 ! ! D103 D(6,9,11,13) -79.4347 -DE/DX = 0.0 ! ! D104 D(8,9,11,1) -20.268 -DE/DX = 0.0 ! ! D105 D(8,9,11,4) 3.4698 -DE/DX = 0.0 ! ! D106 D(8,9,11,5) 28.6046 -DE/DX = 0.0 ! ! D107 D(8,9,11,12) 113.8301 -DE/DX = 0.0 ! ! D108 D(8,9,11,13) -99.7718 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.9628 -DE/DX = 0.0 ! ! D110 D(10,9,11,4) -92.225 -DE/DX = 0.0 ! ! D111 D(10,9,11,5) -67.0902 -DE/DX = 0.0 ! ! D112 D(10,9,11,12) 18.1353 -DE/DX = 0.0 ! ! D113 D(10,9,11,13) 164.5333 -DE/DX = 0.0 ! ! D114 D(14,9,11,1) 43.7281 -DE/DX = 0.0 ! ! D115 D(14,9,11,4) 67.4658 -DE/DX = 0.0 ! ! D116 D(14,9,11,5) 92.6007 -DE/DX = 0.0 ! ! D117 D(14,9,11,12) 177.8261 -DE/DX = 0.0 ! ! D118 D(14,9,11,13) -35.7758 -DE/DX = 0.0 ! ! D119 D(3,9,14,1) 0.0662 -DE/DX = 0.0 ! ! D120 D(3,9,14,7) -23.35 -DE/DX = 0.0 ! ! D121 D(3,9,14,15) -133.9177 -DE/DX = 0.0 ! ! D122 D(3,9,14,16) 79.664 -DE/DX = 0.0 ! ! D123 D(10,9,14,1) 115.9771 -DE/DX = 0.0 ! ! D124 D(10,9,14,7) 92.5608 -DE/DX = 0.0 ! ! D125 D(10,9,14,15) -18.0069 -DE/DX = 0.0 ! ! D126 D(10,9,14,16) -164.4252 -DE/DX = 0.0 ! ! D127 D(11,9,14,1) -43.7098 -DE/DX = 0.0 ! ! D128 D(11,9,14,7) -67.126 -DE/DX = 0.0 ! ! D129 D(11,9,14,15) -177.6937 -DE/DX = 0.0 ! ! D130 D(11,9,14,16) 35.888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404973 -0.000878 -0.315324 2 1 0 1.770459 -0.002389 -1.327182 3 6 0 0.983537 -1.206296 0.231961 4 1 0 1.295694 -2.126636 -0.229864 5 1 0 0.856847 -1.276318 1.296415 6 6 0 0.983957 1.206007 0.228983 7 1 0 1.294954 2.124806 -0.236752 8 1 0 0.858926 1.279731 1.293350 9 6 0 -1.404950 -0.000882 0.315328 10 1 0 -1.770022 -0.002383 1.327339 11 6 0 -0.983611 -1.206306 -0.232011 12 1 0 -1.295640 -2.126634 0.229923 13 1 0 -0.857099 -1.276360 -1.296484 14 6 0 -0.984021 1.206003 -0.229037 15 1 0 -1.294862 2.124802 0.236796 16 1 0 -0.859156 1.279709 -1.293420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389303 2.121218 0.000000 4 H 2.130280 2.437608 1.075987 0.000000 5 H 2.127180 3.056280 1.074252 1.801431 0.000000 6 C 1.389279 2.121428 2.412305 3.378495 2.705089 7 H 2.129979 2.437232 3.378300 4.251448 3.756353 8 H 2.127430 3.056454 2.705994 3.756898 2.556052 9 C 2.879824 3.575061 2.676723 3.479876 2.775787 10 H 3.574764 4.425098 3.198648 4.041775 2.919642 11 C 2.676813 3.199018 2.021124 2.458097 2.393381 12 H 3.479862 4.042023 2.457982 2.631808 2.548262 13 H 2.776058 2.920275 2.393531 2.548561 3.108172 14 C 2.677928 3.202076 3.146902 4.037769 3.446406 15 H 3.480296 4.045635 4.035758 5.000348 4.161762 16 H 2.779002 2.925712 3.450004 4.168659 4.023082 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074219 1.801523 0.000000 9 C 2.677857 3.480348 2.778783 0.000000 10 H 3.201718 4.045416 2.925123 1.075847 0.000000 11 C 3.146918 4.035862 3.449935 1.389299 2.121190 12 H 4.037705 5.000370 4.168495 2.130272 2.437581 13 H 3.446547 4.162006 4.023131 2.127186 3.056287 14 C 2.020575 2.457231 2.391559 1.389275 2.121391 15 H 2.457085 2.632754 2.543474 2.129982 2.437208 16 H 2.391696 2.543801 3.105348 2.127410 3.056439 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074251 1.801444 0.000000 14 C 2.412310 3.378493 2.705120 0.000000 15 H 3.378304 4.251442 3.756393 1.076018 0.000000 16 H 2.705984 3.756895 2.556072 1.074214 1.801550 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 -1.412923 0.000681 -0.277587 2 1 0 -1.805367 0.002234 -1.279298 3 6 0 -0.976863 1.206054 0.258221 4 1 0 -1.301175 2.126428 -0.195081 5 1 0 -0.821713 1.276059 1.318902 6 6 0 -0.977612 -1.206249 0.255253 7 1 0 -1.301060 -2.125014 -0.201991 8 1 0 -0.824139 -1.279990 1.315891 9 6 0 1.412876 0.000393 0.277613 10 1 0 1.804911 0.001852 1.279488 11 6 0 0.977159 1.205862 -0.258249 12 1 0 1.301538 2.126156 0.195167 13 1 0 0.822202 1.275933 -1.318953 14 6 0 0.977399 -1.206447 -0.255289 15 1 0 1.300505 -2.125280 0.202054 16 1 0 0.824076 -1.280136 -1.315948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909209 4.0319275 2.4709914 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10048 -1.03227 -0.95516 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74763 -0.65469 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57221 -0.52884 -0.50796 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33705 -0.28111 Alpha virt. eigenvalues -- 0.14414 0.20666 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32785 0.33094 0.34109 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38459 0.38824 0.41866 0.53024 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57355 0.88000 0.88838 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97950 0.98266 1.06957 1.07127 Alpha virt. eigenvalues -- 1.07491 1.09167 1.12137 1.14689 1.20022 Alpha virt. eigenvalues -- 1.26116 1.28949 1.29580 1.31541 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40624 1.41953 1.43377 Alpha virt. eigenvalues -- 1.45960 1.48851 1.61267 1.62708 1.67686 Alpha virt. eigenvalues -- 1.77723 1.95820 2.00023 2.28244 2.30771 Alpha virt. eigenvalues -- 2.75384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303594 0.407687 0.438412 -0.044460 -0.049770 0.438426 2 H 0.407687 0.468687 -0.042384 -0.002376 0.002276 -0.042343 3 C 0.438412 -0.042384 5.372786 0.387630 0.397070 -0.112858 4 H -0.044460 -0.002376 0.387630 0.471732 -0.024085 0.003384 5 H -0.049770 0.002276 0.397070 -0.024085 0.474454 0.000557 6 C 0.438426 -0.042343 -0.112858 0.003384 0.000557 5.372985 7 H -0.044527 -0.002382 0.003389 -0.000062 -0.000041 0.387643 8 H -0.049698 0.002271 0.000551 -0.000042 0.001854 0.397091 9 C -0.052523 0.000009 -0.055781 0.001079 -0.006398 -0.055658 10 H 0.000009 0.000004 0.000207 -0.000016 0.000400 0.000226 11 C -0.055762 0.000206 0.093470 -0.010522 -0.020943 -0.018450 12 H 0.001078 -0.000016 -0.010529 -0.000290 -0.000554 0.000187 13 H -0.006390 0.000399 -0.020928 -0.000553 0.000955 0.000461 14 C -0.055644 0.000225 -0.018451 0.000187 0.000461 0.093308 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 16 H -0.006363 0.000392 0.000459 -0.000011 -0.000005 -0.021017 7 8 9 10 11 12 1 C -0.044527 -0.049698 -0.052523 0.000009 -0.055762 0.001078 2 H -0.002382 0.002271 0.000009 0.000004 0.000206 -0.000016 3 C 0.003389 0.000551 -0.055781 0.000207 0.093470 -0.010529 4 H -0.000062 -0.000042 0.001079 -0.000016 -0.010522 -0.000290 5 H -0.000041 0.001854 -0.006398 0.000400 -0.020943 -0.000554 6 C 0.387643 0.397091 -0.055658 0.000226 -0.018450 0.000187 7 H 0.471900 -0.024082 0.001084 -0.000016 0.000187 0.000000 8 H -0.024082 0.474338 -0.006370 0.000393 0.000459 -0.000011 9 C 0.001084 -0.006370 5.303615 0.407687 0.438418 -0.044462 10 H -0.000016 0.000393 0.407687 0.468718 -0.042392 -0.002376 11 C 0.000187 0.000459 0.438418 -0.042392 5.372782 0.387629 12 H 0.000000 -0.000011 -0.044462 -0.002376 0.387629 0.471732 13 H -0.000011 -0.000005 -0.049765 0.002276 0.397062 -0.024082 14 C -0.010547 -0.021031 0.438429 -0.042352 -0.112860 0.003385 15 H -0.000290 -0.000569 -0.044527 -0.002382 0.003389 -0.000062 16 H -0.000569 0.000959 -0.049698 0.002272 0.000550 -0.000042 13 14 15 16 1 C -0.006390 -0.055644 0.001084 -0.006363 2 H 0.000399 0.000225 -0.000016 0.000392 3 C -0.020928 -0.018451 0.000187 0.000459 4 H -0.000553 0.000187 0.000000 -0.000011 5 H 0.000955 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093308 -0.010556 -0.021017 7 H -0.000011 -0.010547 -0.000290 -0.000569 8 H -0.000005 -0.021031 -0.000569 0.000959 9 C -0.049765 0.438429 -0.044527 -0.049698 10 H 0.002276 -0.042352 -0.002382 0.002272 11 C 0.397062 -0.112860 0.003389 0.000550 12 H -0.024082 0.003385 -0.000062 -0.000042 13 H 0.474437 0.000555 -0.000041 0.001854 14 C 0.000555 5.372991 0.387643 0.397085 15 H -0.000041 0.387643 0.471894 -0.024077 16 H 0.001854 0.397085 -0.024077 0.474321 Mulliken atomic charges: 1 1 C -0.225155 2 H 0.207360 3 C -0.433229 4 H 0.218405 5 H 0.223780 6 C -0.433387 7 H 0.218324 8 H 0.223892 9 C -0.225139 10 H 0.207344 11 C -0.433225 12 H 0.218414 13 H 0.223776 14 C -0.433384 15 H 0.218335 16 H 0.223890 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017795 3 C 0.008955 6 C 0.008829 9 C -0.017795 11 C 0.008965 14 C 0.008841 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0019 Z= 0.0000 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3689 YY= -35.6447 ZZ= -36.8769 XY= 0.0010 XZ= 2.0266 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4054 YY= 3.3188 ZZ= 2.0866 XY= 0.0010 XZ= 2.0266 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0048 YYY= 0.0171 ZZZ= 0.0001 XYY= -0.0002 XXY= 0.0211 XXZ= -0.0027 XZZ= 0.0009 YZZ= -0.0110 YYZ= 0.0005 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7950 YYYY= -308.2327 ZZZZ= -86.4894 XXXY= 0.0066 XXXZ= 13.2573 YYYX= 0.0020 YYYZ= -0.0017 ZZZX= 2.6536 ZZZY= -0.0005 XXYY= -111.5051 XXZZ= -73.4833 YYZZ= -68.8222 XXYZ= -0.0006 YYXZ= 4.0247 ZZXY= 0.0003 N-N= 2.317414354347D+02 E-N=-1.001823142115D+03 KE= 2.312258627233D+02 1|1|UNPC-CHWS-144|FTS|RHF|3-21G|C6H10|BWC10|12-Mar-2013|0||# opt=(ts,m odredundant) freq hf/3-21g geom=connectivity||allyl-chair-frozen-opti| |0,1|C,1.4049725942,-0.0008777122,-0.3153243166|H,1.770458686,-0.00238 87155,-1.3271823012|C,0.9835373307,-1.2062961455,0.2319607983|H,1.2956 935075,-2.1266358681,-0.229864157|H,0.8568466018,-1.2763182563,1.29641 51305|C,0.9839574828,1.2060072042,0.2289830085|H,1.294953611,2.1248061 005,-0.2367520861|H,0.8589264774,1.2797308063,1.293350315|C,-1.4049499 956,-0.0008823624,0.315327929|H,-1.7700223819,-0.0023830992,1.32733924 22|C,-0.9836107357,-1.2063057937,-0.2320109502|H,-1.2956398548,-2.1266 335519,0.2299229612|H,-0.8570989089,-1.2763599324,-1.2964835293|C,-0.9 84021049,1.2060025411,-0.2290368284|H,-1.294862157,2.1248024061,0.2367 955943|H,-0.8591562085,1.2797093792,-1.2934198102||Version=EM64W-G09Re vC.01|State=1-A|HF=-231.6193216|RMSD=8.499e-009|RMSF=3.727e-005|Dipole =0.00008,-0.0007524,-0.0000021|Quadrupole=-4.0954499,2.4674615,1.62798 84,0.0000458,-1.3554987,0.0000694|PG=C01 [X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 21:29:25 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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: \\ic.ac.uk\homes\bwc10\Desktop\module 3\allyl-chair-unfrozen-opti.chk ----------------------- allyl-chair-frozen-opti ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4049725942,-0.0008777122,-0.3153243166 H,0,1.770458686,-0.0023887155,-1.3271823012 C,0,0.9835373307,-1.2062961455,0.2319607983 H,0,1.2956935075,-2.1266358681,-0.229864157 H,0,0.8568466018,-1.2763182563,1.2964151305 C,0,0.9839574828,1.2060072042,0.2289830085 H,0,1.294953611,2.1248061005,-0.2367520861 H,0,0.8589264774,1.2797308063,1.293350315 C,0,-1.4049499956,-0.0008823624,0.315327929 H,0,-1.7700223819,-0.0023830992,1.3273392422 C,0,-0.9836107357,-1.2063057937,-0.2320109502 H,0,-1.2956398548,-2.1266335519,0.2299229612 H,0,-0.8570989089,-1.2763599324,-1.2964835293 C,0,-0.984021049,1.2060025411,-0.2290368284 H,0,-1.294862157,2.1248024061,0.2367955943 H,0,-0.8591562085,1.2797093792,-1.2934198102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 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) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.6779 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.779 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6767 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.0211 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.458 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.3935 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.4581 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.3934 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(6,9) 2.6779 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.4571 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.3917 calculate D2E/DX2 analytically ! ! R21 R(7,14) 2.4572 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.7788 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.3916 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R26 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1858 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2071 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.3769 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 109.512 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 86.9275 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 120.4953 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 96.1839 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 106.9371 calculate D2E/DX2 analytically ! ! A9 A(6,1,11) 96.2341 calculate D2E/DX2 analytically ! ! A10 A(11,1,14) 53.5515 calculate D2E/DX2 analytically ! ! A11 A(11,1,16) 59.4338 calculate D2E/DX2 analytically ! ! A12 A(1,3,4) 119.0159 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 118.8596 calculate D2E/DX2 analytically ! ! A14 A(1,3,9) 83.8126 calculate D2E/DX2 analytically ! ! A15 A(1,3,12) 127.2878 calculate D2E/DX2 analytically ! ! A16 A(1,3,13) 90.4078 calculate D2E/DX2 analytically ! ! A17 A(4,3,5) 113.8132 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 131.104 calculate D2E/DX2 analytically ! ! A19 A(4,3,12) 87.0415 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 85.64 calculate D2E/DX2 analytically ! ! A21 A(5,3,9) 83.8725 calculate D2E/DX2 analytically ! ! A22 A(5,3,12) 82.3605 calculate D2E/DX2 analytically ! ! A23 A(5,3,13) 122.6938 calculate D2E/DX2 analytically ! ! A24 A(9,3,12) 48.7943 calculate D2E/DX2 analytically ! ! A25 A(9,3,13) 49.2223 calculate D2E/DX2 analytically ! ! A26 A(12,3,13) 43.5683 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 118.9873 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 118.8874 calculate D2E/DX2 analytically ! ! A29 A(1,6,9) 83.7686 calculate D2E/DX2 analytically ! ! A30 A(1,6,15) 127.3837 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 113.8222 calculate D2E/DX2 analytically ! ! A32 A(7,6,9) 131.0437 calculate D2E/DX2 analytically ! ! A33 A(7,6,15) 87.1416 calculate D2E/DX2 analytically ! ! A34 A(7,6,16) 85.4634 calculate D2E/DX2 analytically ! ! A35 A(8,6,15) 82.1395 calculate D2E/DX2 analytically ! ! A36 A(8,6,16) 122.608 calculate D2E/DX2 analytically ! ! A37 A(9,6,15) 48.7805 calculate D2E/DX2 analytically ! ! A38 A(9,6,16) 49.227 calculate D2E/DX2 analytically ! ! A39 A(15,6,16) 43.5961 calculate D2E/DX2 analytically ! ! A40 A(3,9,6) 53.5531 calculate D2E/DX2 analytically ! ! A41 A(3,9,8) 59.4378 calculate D2E/DX2 analytically ! ! A42 A(3,9,10) 109.3576 calculate D2E/DX2 analytically ! ! A43 A(3,9,14) 96.2374 calculate D2E/DX2 analytically ! ! A44 A(6,9,10) 109.4922 calculate D2E/DX2 analytically ! ! A45 A(6,9,11) 96.1879 calculate D2E/DX2 analytically ! ! A46 A(8,9,10) 86.9058 calculate D2E/DX2 analytically ! ! A47 A(8,9,11) 106.9443 calculate D2E/DX2 analytically ! ! A48 A(10,9,11) 118.1832 calculate D2E/DX2 analytically ! ! A49 A(10,9,14) 118.2038 calculate D2E/DX2 analytically ! ! A50 A(11,9,14) 120.4963 calculate D2E/DX2 analytically ! ! A51 A(1,11,4) 48.7925 calculate D2E/DX2 analytically ! ! A52 A(1,11,5) 49.2221 calculate D2E/DX2 analytically ! ! A53 A(1,11,9) 83.8092 calculate D2E/DX2 analytically ! ! A54 A(1,11,12) 131.0947 calculate D2E/DX2 analytically ! ! A55 A(1,11,13) 83.8829 calculate D2E/DX2 analytically ! ! A56 A(4,11,5) 43.5681 calculate D2E/DX2 analytically ! ! A57 A(4,11,9) 127.2811 calculate D2E/DX2 analytically ! ! A58 A(4,11,12) 87.0355 calculate D2E/DX2 analytically ! ! A59 A(4,11,13) 82.3713 calculate D2E/DX2 analytically ! ! A60 A(5,11,9) 90.4012 calculate D2E/DX2 analytically ! ! A61 A(5,11,12) 85.6308 calculate D2E/DX2 analytically ! ! A62 A(5,11,13) 122.7057 calculate D2E/DX2 analytically ! ! A63 A(9,11,12) 119.0155 calculate D2E/DX2 analytically ! ! A64 A(9,11,13) 118.8605 calculate D2E/DX2 analytically ! ! A65 A(12,11,13) 113.8146 calculate D2E/DX2 analytically ! ! A66 A(1,14,7) 48.7784 calculate D2E/DX2 analytically ! ! A67 A(1,14,8) 49.2276 calculate D2E/DX2 analytically ! ! A68 A(1,14,9) 83.7659 calculate D2E/DX2 analytically ! ! A69 A(1,14,15) 131.0327 calculate D2E/DX2 analytically ! ! A70 A(7,14,8) 43.5951 calculate D2E/DX2 analytically ! ! A71 A(7,14,9) 127.3775 calculate D2E/DX2 analytically ! ! A72 A(7,14,15) 87.134 calculate D2E/DX2 analytically ! ! A73 A(7,14,16) 82.1504 calculate D2E/DX2 analytically ! ! A74 A(8,14,15) 85.4519 calculate D2E/DX2 analytically ! ! A75 A(8,14,16) 122.6191 calculate D2E/DX2 analytically ! ! A76 A(9,14,15) 118.988 calculate D2E/DX2 analytically ! ! A77 A(9,14,16) 118.8863 calculate D2E/DX2 analytically ! ! A78 A(15,14,16) 113.8254 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1239 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5182 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -115.9879 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.2518 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -67.1157 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.8312 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -35.7745 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,9) 43.7194 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) 67.4554 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) 92.5916 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,4) 134.178 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,5) -79.4277 calculate D2E/DX2 analytically ! ! D13 D(14,1,3,9) 0.0662 calculate D2E/DX2 analytically ! ! D14 D(14,1,3,12) 23.8022 calculate D2E/DX2 analytically ! ! D15 D(14,1,3,13) 48.9384 calculate D2E/DX2 analytically ! ! D16 D(16,1,3,4) 113.8414 calculate D2E/DX2 analytically ! ! D17 D(16,1,3,5) -99.7644 calculate D2E/DX2 analytically ! ! D18 D(16,1,3,9) -20.2704 calculate D2E/DX2 analytically ! ! D19 D(16,1,3,12) 3.4656 calculate D2E/DX2 analytically ! ! D20 D(16,1,3,13) 28.6018 calculate D2E/DX2 analytically ! ! D21 D(2,1,6,7) -17.9964 calculate D2E/DX2 analytically ! ! D22 D(2,1,6,8) -164.4087 calculate D2E/DX2 analytically ! ! D23 D(2,1,6,9) 116.0023 calculate D2E/DX2 analytically ! ! D24 D(2,1,6,15) 92.5876 calculate D2E/DX2 analytically ! ! D25 D(3,1,6,7) -177.6995 calculate D2E/DX2 analytically ! ! D26 D(3,1,6,8) 35.8883 calculate D2E/DX2 analytically ! ! D27 D(3,1,6,9) -43.7008 calculate D2E/DX2 analytically ! ! D28 D(3,1,6,15) -67.1154 calculate D2E/DX2 analytically ! ! D29 D(11,1,6,7) -133.9295 calculate D2E/DX2 analytically ! ! D30 D(11,1,6,8) 79.6582 calculate D2E/DX2 analytically ! ! D31 D(11,1,6,9) 0.0692 calculate D2E/DX2 analytically ! ! D32 D(11,1,6,15) -23.3455 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,4) 82.2145 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,5) 141.1128 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) -122.9833 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) 113.4585 calculate D2E/DX2 analytically ! ! D37 D(2,1,11,13) -2.9889 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,4) -154.9355 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,5) -96.0372 calculate D2E/DX2 analytically ! ! D40 D(6,1,11,9) -0.1333 calculate D2E/DX2 analytically ! ! D41 D(6,1,11,12) -123.6916 calculate D2E/DX2 analytically ! ! D42 D(6,1,11,13) 119.8611 calculate D2E/DX2 analytically ! ! D43 D(14,1,11,4) -177.3924 calculate D2E/DX2 analytically ! ! D44 D(14,1,11,5) -118.494 calculate D2E/DX2 analytically ! ! D45 D(14,1,11,9) -22.5901 calculate D2E/DX2 analytically ! ! D46 D(14,1,11,12) -146.1484 calculate D2E/DX2 analytically ! ! D47 D(14,1,11,13) 97.4043 calculate D2E/DX2 analytically ! ! D48 D(16,1,11,4) 156.3297 calculate D2E/DX2 analytically ! ! D49 D(16,1,11,5) -144.772 calculate D2E/DX2 analytically ! ! D50 D(16,1,11,9) -48.8681 calculate D2E/DX2 analytically ! ! D51 D(16,1,11,12) -172.4264 calculate D2E/DX2 analytically ! ! D52 D(16,1,11,13) 71.1263 calculate D2E/DX2 analytically ! ! D53 D(2,1,14,7) -82.1033 calculate D2E/DX2 analytically ! ! D54 D(2,1,14,8) -141.0438 calculate D2E/DX2 analytically ! ! D55 D(2,1,14,9) 122.7222 calculate D2E/DX2 analytically ! ! D56 D(2,1,14,15) -113.8278 calculate D2E/DX2 analytically ! ! D57 D(3,1,14,7) 155.0469 calculate D2E/DX2 analytically ! ! D58 D(3,1,14,8) 96.1065 calculate D2E/DX2 analytically ! ! D59 D(3,1,14,9) -0.1276 calculate D2E/DX2 analytically ! ! D60 D(3,1,14,15) 123.3225 calculate D2E/DX2 analytically ! ! D61 D(11,1,14,7) 177.767 calculate D2E/DX2 analytically ! ! D62 D(11,1,14,8) 118.8266 calculate D2E/DX2 analytically ! ! D63 D(11,1,14,9) 22.5925 calculate D2E/DX2 analytically ! ! D64 D(11,1,14,15) 146.0426 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,6) -22.5868 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,8) -48.8651 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) -122.9685 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,14) -0.1276 calculate D2E/DX2 analytically ! ! D69 D(4,3,9,6) -146.1532 calculate D2E/DX2 analytically ! ! D70 D(4,3,9,8) -172.4315 calculate D2E/DX2 analytically ! ! D71 D(4,3,9,10) 113.4651 calculate D2E/DX2 analytically ! ! D72 D(4,3,9,14) -123.694 calculate D2E/DX2 analytically ! ! D73 D(5,3,9,6) 97.408 calculate D2E/DX2 analytically ! ! D74 D(5,3,9,8) 71.1296 calculate D2E/DX2 analytically ! ! D75 D(5,3,9,10) -2.9738 calculate D2E/DX2 analytically ! ! D76 D(5,3,9,14) 119.8672 calculate D2E/DX2 analytically ! ! D77 D(12,3,9,6) -177.3941 calculate D2E/DX2 analytically ! ! D78 D(12,3,9,8) 156.3276 calculate D2E/DX2 analytically ! ! D79 D(12,3,9,10) 82.2242 calculate D2E/DX2 analytically ! ! D80 D(12,3,9,14) -154.9349 calculate D2E/DX2 analytically ! ! D81 D(13,3,9,6) -118.4964 calculate D2E/DX2 analytically ! ! D82 D(13,3,9,8) -144.7748 calculate D2E/DX2 analytically ! ! D83 D(13,3,9,10) 141.1218 calculate D2E/DX2 analytically ! ! D84 D(13,3,9,14) -96.0372 calculate D2E/DX2 analytically ! ! D85 D(1,6,9,3) 22.5892 calculate D2E/DX2 analytically ! ! D86 D(1,6,9,10) 122.7085 calculate D2E/DX2 analytically ! ! D87 D(1,6,9,11) -0.1333 calculate D2E/DX2 analytically ! ! D88 D(7,6,9,3) 146.0457 calculate D2E/DX2 analytically ! ! D89 D(7,6,9,10) -113.835 calculate D2E/DX2 analytically ! ! D90 D(7,6,9,11) 123.3233 calculate D2E/DX2 analytically ! ! D91 D(15,6,9,3) 177.7684 calculate D2E/DX2 analytically ! ! D92 D(15,6,9,10) -82.1123 calculate D2E/DX2 analytically ! ! D93 D(15,6,9,11) 155.046 calculate D2E/DX2 analytically ! ! D94 D(16,6,9,3) 118.8273 calculate D2E/DX2 analytically ! ! D95 D(16,6,9,10) -141.0534 calculate D2E/DX2 analytically ! ! D96 D(16,6,9,11) 96.1048 calculate D2E/DX2 analytically ! ! D97 D(14,6,16,1) -116.1317 calculate D2E/DX2 analytically ! ! D98 D(6,8,9,14) -51.8655 calculate D2E/DX2 analytically ! ! D99 D(6,9,11,1) 0.0692 calculate D2E/DX2 analytically ! ! D100 D(6,9,11,4) 23.8069 calculate D2E/DX2 analytically ! ! D101 D(6,9,11,5) 48.9418 calculate D2E/DX2 analytically ! ! D102 D(6,9,11,12) 134.1672 calculate D2E/DX2 analytically ! ! D103 D(6,9,11,13) -79.4347 calculate D2E/DX2 analytically ! ! D104 D(8,9,11,1) -20.268 calculate D2E/DX2 analytically ! ! D105 D(8,9,11,4) 3.4698 calculate D2E/DX2 analytically ! ! D106 D(8,9,11,5) 28.6046 calculate D2E/DX2 analytically ! ! D107 D(8,9,11,12) 113.8301 calculate D2E/DX2 analytically ! ! D108 D(8,9,11,13) -99.7718 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) -115.9628 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,4) -92.225 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,5) -67.0902 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,12) 18.1353 calculate D2E/DX2 analytically ! ! D113 D(10,9,11,13) 164.5333 calculate D2E/DX2 analytically ! ! D114 D(14,9,11,1) 43.7281 calculate D2E/DX2 analytically ! ! D115 D(14,9,11,4) 67.4658 calculate D2E/DX2 analytically ! ! D116 D(14,9,11,5) 92.6007 calculate D2E/DX2 analytically ! ! D117 D(14,9,11,12) 177.8261 calculate D2E/DX2 analytically ! ! D118 D(14,9,11,13) -35.7758 calculate D2E/DX2 analytically ! ! D119 D(3,9,14,1) 0.0662 calculate D2E/DX2 analytically ! ! D120 D(3,9,14,7) -23.35 calculate D2E/DX2 analytically ! ! D121 D(3,9,14,15) -133.9177 calculate D2E/DX2 analytically ! ! D122 D(3,9,14,16) 79.664 calculate D2E/DX2 analytically ! ! D123 D(10,9,14,1) 115.9771 calculate D2E/DX2 analytically ! ! D124 D(10,9,14,7) 92.5608 calculate D2E/DX2 analytically ! ! D125 D(10,9,14,15) -18.0069 calculate D2E/DX2 analytically ! ! D126 D(10,9,14,16) -164.4252 calculate D2E/DX2 analytically ! ! D127 D(11,9,14,1) -43.7098 calculate D2E/DX2 analytically ! ! D128 D(11,9,14,7) -67.126 calculate D2E/DX2 analytically ! ! D129 D(11,9,14,15) -177.6937 calculate D2E/DX2 analytically ! ! D130 D(11,9,14,16) 35.888 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 1.404973 -0.000878 -0.315324 2 1 0 1.770459 -0.002389 -1.327182 3 6 0 0.983537 -1.206296 0.231961 4 1 0 1.295694 -2.126636 -0.229864 5 1 0 0.856847 -1.276318 1.296415 6 6 0 0.983957 1.206007 0.228983 7 1 0 1.294954 2.124806 -0.236752 8 1 0 0.858926 1.279731 1.293350 9 6 0 -1.404950 -0.000882 0.315328 10 1 0 -1.770022 -0.002383 1.327339 11 6 0 -0.983611 -1.206306 -0.232011 12 1 0 -1.295640 -2.126634 0.229923 13 1 0 -0.857099 -1.276360 -1.296484 14 6 0 -0.984021 1.206003 -0.229037 15 1 0 -1.294862 2.124802 0.236796 16 1 0 -0.859156 1.279709 -1.293420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.389303 2.121218 0.000000 4 H 2.130280 2.437608 1.075987 0.000000 5 H 2.127180 3.056280 1.074252 1.801431 0.000000 6 C 1.389279 2.121428 2.412305 3.378495 2.705089 7 H 2.129979 2.437232 3.378300 4.251448 3.756353 8 H 2.127430 3.056454 2.705994 3.756898 2.556052 9 C 2.879824 3.575061 2.676723 3.479876 2.775787 10 H 3.574764 4.425098 3.198648 4.041775 2.919642 11 C 2.676813 3.199018 2.021124 2.458097 2.393381 12 H 3.479862 4.042023 2.457982 2.631808 2.548262 13 H 2.776058 2.920275 2.393531 2.548561 3.108172 14 C 2.677928 3.202076 3.146902 4.037769 3.446406 15 H 3.480296 4.045635 4.035758 5.000348 4.161762 16 H 2.779002 2.925712 3.450004 4.168659 4.023082 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074219 1.801523 0.000000 9 C 2.677857 3.480348 2.778783 0.000000 10 H 3.201718 4.045416 2.925123 1.075847 0.000000 11 C 3.146918 4.035862 3.449935 1.389299 2.121190 12 H 4.037705 5.000370 4.168495 2.130272 2.437581 13 H 3.446547 4.162006 4.023131 2.127186 3.056287 14 C 2.020575 2.457231 2.391559 1.389275 2.121391 15 H 2.457085 2.632754 2.543474 2.129982 2.437208 16 H 2.391696 2.543801 3.105348 2.127410 3.056439 11 12 13 14 15 11 C 0.000000 12 H 1.075987 0.000000 13 H 1.074251 1.801444 0.000000 14 C 2.412310 3.378493 2.705120 0.000000 15 H 3.378304 4.251442 3.756393 1.076018 0.000000 16 H 2.705984 3.756895 2.556072 1.074214 1.801550 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 -1.412923 0.000681 -0.277587 2 1 0 -1.805367 0.002234 -1.279298 3 6 0 -0.976863 1.206054 0.258221 4 1 0 -1.301175 2.126428 -0.195081 5 1 0 -0.821713 1.276059 1.318902 6 6 0 -0.977612 -1.206249 0.255253 7 1 0 -1.301060 -2.125014 -0.201991 8 1 0 -0.824139 -1.279990 1.315891 9 6 0 1.412876 0.000393 0.277613 10 1 0 1.804911 0.001852 1.279488 11 6 0 0.977159 1.205862 -0.258249 12 1 0 1.301538 2.126156 0.195167 13 1 0 0.822202 1.275933 -1.318953 14 6 0 0.977399 -1.206447 -0.255289 15 1 0 1.300505 -2.125280 0.202054 16 1 0 0.824076 -1.280136 -1.315948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909209 4.0319275 2.4709914 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 231.7414354347 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: \\ic.ac.uk\homes\bwc10\Desktop\module 3\allyl-chair-unfrozen-opti.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) = -231.619321565 A.U. after 1 cycles Convg = 0.9067D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+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= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.15D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.16D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.24D-11 1.41D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.64D-13 2.28D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-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 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.88D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 303 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17063 -11.17001 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10048 -1.03227 -0.95516 -0.87205 Alpha occ. eigenvalues -- -0.76458 -0.74763 -0.65469 -0.63082 -0.60680 Alpha occ. eigenvalues -- -0.57221 -0.52884 -0.50796 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47899 -0.33705 -0.28111 Alpha virt. eigenvalues -- 0.14414 0.20666 0.28003 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32785 0.33094 0.34109 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38459 0.38824 0.41866 0.53024 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57355 0.88000 0.88838 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97950 0.98266 1.06957 1.07127 Alpha virt. eigenvalues -- 1.07491 1.09167 1.12137 1.14689 1.20022 Alpha virt. eigenvalues -- 1.26116 1.28949 1.29580 1.31541 1.33175 Alpha virt. eigenvalues -- 1.34293 1.38375 1.40624 1.41953 1.43377 Alpha virt. eigenvalues -- 1.45960 1.48851 1.61267 1.62708 1.67686 Alpha virt. eigenvalues -- 1.77723 1.95820 2.00023 2.28244 2.30771 Alpha virt. eigenvalues -- 2.75384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303594 0.407687 0.438412 -0.044460 -0.049770 0.438427 2 H 0.407687 0.468687 -0.042384 -0.002376 0.002276 -0.042343 3 C 0.438412 -0.042384 5.372786 0.387630 0.397070 -0.112858 4 H -0.044460 -0.002376 0.387630 0.471732 -0.024085 0.003384 5 H -0.049770 0.002276 0.397070 -0.024085 0.474454 0.000557 6 C 0.438427 -0.042343 -0.112858 0.003384 0.000557 5.372985 7 H -0.044527 -0.002382 0.003389 -0.000062 -0.000041 0.387643 8 H -0.049698 0.002271 0.000551 -0.000042 0.001854 0.397091 9 C -0.052523 0.000009 -0.055781 0.001079 -0.006398 -0.055658 10 H 0.000009 0.000004 0.000207 -0.000016 0.000400 0.000226 11 C -0.055762 0.000206 0.093470 -0.010522 -0.020943 -0.018450 12 H 0.001078 -0.000016 -0.010529 -0.000290 -0.000554 0.000187 13 H -0.006390 0.000399 -0.020928 -0.000553 0.000955 0.000461 14 C -0.055644 0.000225 -0.018451 0.000187 0.000461 0.093308 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010556 16 H -0.006363 0.000392 0.000459 -0.000011 -0.000005 -0.021017 7 8 9 10 11 12 1 C -0.044527 -0.049698 -0.052523 0.000009 -0.055762 0.001078 2 H -0.002382 0.002271 0.000009 0.000004 0.000206 -0.000016 3 C 0.003389 0.000551 -0.055781 0.000207 0.093470 -0.010529 4 H -0.000062 -0.000042 0.001079 -0.000016 -0.010522 -0.000290 5 H -0.000041 0.001854 -0.006398 0.000400 -0.020943 -0.000554 6 C 0.387643 0.397091 -0.055658 0.000226 -0.018450 0.000187 7 H 0.471900 -0.024082 0.001084 -0.000016 0.000187 0.000000 8 H -0.024082 0.474338 -0.006370 0.000393 0.000459 -0.000011 9 C 0.001084 -0.006370 5.303615 0.407687 0.438418 -0.044462 10 H -0.000016 0.000393 0.407687 0.468718 -0.042392 -0.002376 11 C 0.000187 0.000459 0.438418 -0.042392 5.372782 0.387629 12 H 0.000000 -0.000011 -0.044462 -0.002376 0.387629 0.471732 13 H -0.000011 -0.000005 -0.049765 0.002276 0.397062 -0.024082 14 C -0.010547 -0.021031 0.438429 -0.042352 -0.112860 0.003385 15 H -0.000290 -0.000569 -0.044527 -0.002382 0.003389 -0.000062 16 H -0.000569 0.000959 -0.049698 0.002272 0.000550 -0.000042 13 14 15 16 1 C -0.006390 -0.055644 0.001084 -0.006363 2 H 0.000399 0.000225 -0.000016 0.000392 3 C -0.020928 -0.018451 0.000187 0.000459 4 H -0.000553 0.000187 0.000000 -0.000011 5 H 0.000955 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093308 -0.010556 -0.021017 7 H -0.000011 -0.010547 -0.000290 -0.000569 8 H -0.000005 -0.021031 -0.000569 0.000959 9 C -0.049765 0.438429 -0.044527 -0.049698 10 H 0.002276 -0.042352 -0.002382 0.002272 11 C 0.397062 -0.112860 0.003389 0.000550 12 H -0.024082 0.003385 -0.000062 -0.000042 13 H 0.474437 0.000555 -0.000041 0.001854 14 C 0.000555 5.372991 0.387643 0.397085 15 H -0.000041 0.387643 0.471894 -0.024077 16 H 0.001854 0.397085 -0.024077 0.474321 Mulliken atomic charges: 1 1 C -0.225155 2 H 0.207360 3 C -0.433229 4 H 0.218405 5 H 0.223780 6 C -0.433387 7 H 0.218324 8 H 0.223892 9 C -0.225139 10 H 0.207344 11 C -0.433225 12 H 0.218414 13 H 0.223776 14 C -0.433384 15 H 0.218335 16 H 0.223890 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017795 3 C 0.008955 6 C 0.008829 9 C -0.017795 11 C 0.008965 14 C 0.008841 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212279 2 H 0.027464 3 C 0.084244 4 H 0.018023 5 H -0.009790 6 C 0.084126 7 H 0.017857 8 H -0.009657 9 C -0.212327 10 H 0.027462 11 C 0.084275 12 H 0.018024 13 H -0.009780 14 C 0.084136 15 H 0.017864 16 H -0.009644 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184814 2 H 0.000000 3 C 0.092477 4 H 0.000000 5 H 0.000000 6 C 0.092326 7 H 0.000000 8 H 0.000000 9 C -0.184865 10 H 0.000000 11 C 0.092519 12 H 0.000000 13 H 0.000000 14 C 0.092356 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0019 Z= 0.0000 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3689 YY= -35.6447 ZZ= -36.8769 XY= 0.0010 XZ= 2.0266 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4054 YY= 3.3188 ZZ= 2.0866 XY= 0.0010 XZ= 2.0266 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0048 YYY= 0.0171 ZZZ= 0.0001 XYY= -0.0002 XXY= 0.0211 XXZ= -0.0027 XZZ= 0.0009 YZZ= -0.0110 YYZ= 0.0005 XYZ= -0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7950 YYYY= -308.2327 ZZZZ= -86.4894 XXXY= 0.0066 XXXZ= 13.2573 YYYX= 0.0020 YYYZ= -0.0017 ZZZX= 2.6536 ZZZY= -0.0005 XXYY= -111.5051 XXZZ= -73.4833 YYZZ= -68.8222 XXYZ= -0.0006 YYXZ= 4.0247 ZZXY= 0.0003 N-N= 2.317414354347D+02 E-N=-1.001823142032D+03 KE= 2.312258626908D+02 Exact polarizability: 64.181 0.001 70.946 5.802 -0.001 49.760 Approx polarizability: 63.884 0.001 69.198 7.400 -0.001 45.871 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 --- -817.9528 -2.2765 0.0006 0.0006 0.0008 5.5558 Low frequencies --- 7.4232 209.5022 395.5912 ****** 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 -- -817.9528 209.5021 395.5912 Red. masses -- 9.8802 2.2190 6.7624 Frc consts -- 3.8947 0.0574 0.6235 IR Inten -- 5.8534 1.5714 0.0001 Raman Activ -- 0.0004 0.0000 16.9085 Depolar (P) -- 0.6973 0.3336 0.3827 Depolar (U) -- 0.8216 0.5003 0.5536 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 0.15 -0.02 -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 -0.15 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1155 422.0489 497.0331 Red. masses -- 4.3755 1.9981 1.8038 Frc consts -- 0.4528 0.2097 0.2626 IR Inten -- 0.0001 6.3532 0.0001 Raman Activ -- 17.2310 0.0004 3.8849 Depolar (P) -- 0.7500 0.7471 0.5425 Depolar (U) -- 0.8571 0.8552 0.7034 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 -0.03 -0.28 5 1 -0.25 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 0.26 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 -0.03 0.28 13 1 -0.26 -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 -- 528.0415 574.6387 876.1030 Red. masses -- 1.5774 2.6380 1.6021 Frc consts -- 0.2591 0.5132 0.7245 IR Inten -- 1.2891 0.0002 170.8516 Raman Activ -- 0.0001 36.1991 0.0322 Depolar (P) -- 0.7472 0.7495 0.7233 Depolar (U) -- 0.8553 0.8568 0.8394 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 0.16 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.35 0.00 0.19 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 -0.38 -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 -0.38 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.04 -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 -0.30 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 -0.34 0.03 0.10 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 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 -0.34 -0.03 0.10 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.5452 905.1091 909.5075 Red. masses -- 1.3916 1.1818 1.1447 Frc consts -- 0.6300 0.5704 0.5579 IR Inten -- 0.5676 30.1994 0.0009 Raman Activ -- 9.7316 0.0017 0.7400 Depolar (P) -- 0.7222 0.6704 0.7500 Depolar (U) -- 0.8387 0.8027 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 0.21 -0.11 -0.26 5 1 -0.13 0.06 0.03 -0.18 -0.03 0.05 -0.29 0.19 0.07 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.28 0.02 -0.15 0.42 -0.02 -0.17 -0.21 -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 0.12 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 -0.33 -0.02 0.16 0.42 -0.02 -0.16 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 0.25 16 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1018.9995 1087.1852 1097.1101 Red. masses -- 1.2973 1.9471 1.2731 Frc consts -- 0.7937 1.3559 0.9028 IR Inten -- 3.5098 0.0000 38.5189 Raman Activ -- 0.0007 36.3648 0.0002 Depolar (P) -- 0.1920 0.1281 0.6011 Depolar (U) -- 0.3221 0.2271 0.7508 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 -0.02 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 0.02 0.15 -0.22 -0.14 -0.22 0.28 -0.12 -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 0.19 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 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 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 -0.02 0.15 0.22 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 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4153 1135.3596 1137.1478 Red. masses -- 1.0525 1.7033 1.0261 Frc consts -- 0.7605 1.2936 0.7818 IR Inten -- 0.0004 4.2896 2.7717 Raman Activ -- 3.5567 0.0001 0.0002 Depolar (P) -- 0.7500 0.7306 0.5285 Depolar (U) -- 0.8571 0.8444 0.6915 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 -0.06 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 0.25 -0.16 0.10 -0.31 0.27 -0.10 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 0.06 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 -0.27 -0.10 -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 -- 1164.9138 1221.7554 1247.2351 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0053 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9627 12.5937 7.7239 Depolar (P) -- 0.6644 0.0861 0.7500 Depolar (U) -- 0.7984 0.1586 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 0.19 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 0.03 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 -0.06 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 0.00 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 -0.02 -0.02 12 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.35 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 -0.06 -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 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1266.9937 1367.7643 1391.5450 Red. masses -- 1.3423 1.4595 1.8720 Frc consts -- 1.2696 1.6087 2.1357 IR Inten -- 6.1697 2.9458 0.0001 Raman Activ -- 0.0005 0.0003 23.8768 Depolar (P) -- 0.7361 0.7450 0.2108 Depolar (U) -- 0.8480 0.8539 0.3482 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 -0.06 -0.19 -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 0.20 -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 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.7983 1414.3917 1575.2133 Red. masses -- 1.3656 1.9617 1.4009 Frc consts -- 1.6037 2.3122 2.0481 IR Inten -- 0.0000 1.1716 4.9211 Raman Activ -- 26.1099 0.0000 0.0001 Depolar (P) -- 0.7500 0.6836 0.7488 Depolar (U) -- 0.8571 0.8120 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 -0.04 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 0.20 -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 -0.20 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 0.04 -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 -- 1605.9609 1677.6632 1679.4606 Red. masses -- 1.2443 1.4317 1.2231 Frc consts -- 1.8907 2.3742 2.0326 IR Inten -- 0.0001 0.1979 11.5234 Raman Activ -- 18.3243 0.0013 0.0010 Depolar (P) -- 0.7500 0.7499 0.7466 Depolar (U) -- 0.8571 0.8571 0.8549 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 -0.01 -0.11 0.34 -0.03 0.07 -0.32 0.04 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 0.05 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 -0.32 13 1 -0.08 -0.26 -0.01 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 -- 1680.7021 1731.9064 3299.1411 Red. masses -- 1.2185 2.5154 1.0604 Frc consts -- 2.0280 4.4454 6.8002 IR Inten -- 0.0006 0.0000 18.3708 Raman Activ -- 18.7577 3.3437 1.4421 Depolar (P) -- 0.7470 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 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 -0.10 0.00 -0.26 3 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.02 0.01 4 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.09 -0.26 0.13 5 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 -0.03 -0.01 -0.20 6 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.13 0.37 0.19 8 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.31 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 -0.10 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.02 0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.09 0.26 0.13 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.03 0.01 -0.20 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 15 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 0.13 -0.37 0.19 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.30 34 35 36 A A A Frequencies -- 3299.6611 3303.9665 3306.0140 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8391 6.8072 IR Inten -- 0.5785 0.0334 42.2054 Raman Activ -- 47.3751 149.4941 0.1008 Depolar (P) -- 0.7500 0.2677 0.2122 Depolar (U) -- 0.8571 0.4224 0.3501 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 0.02 0.00 0.04 0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.13 0.37 -0.19 -0.10 0.29 -0.15 0.11 -0.32 0.17 5 1 0.06 0.01 0.36 0.04 0.01 0.22 -0.06 -0.01 -0.34 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.09 0.26 0.14 -0.11 -0.30 -0.16 -0.11 -0.30 -0.16 8 1 -0.04 0.01 -0.27 0.04 -0.01 0.24 0.05 -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 0.02 0.00 0.04 -0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 0.04 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.13 -0.37 -0.19 0.10 0.29 0.15 -0.11 -0.32 -0.17 13 1 0.06 -0.01 0.36 -0.04 0.01 -0.22 0.06 -0.01 0.34 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.09 -0.26 0.14 0.11 -0.30 0.16 0.11 -0.30 0.16 16 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.24 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9426 3319.5137 3372.4846 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0510 7.0354 7.4692 IR Inten -- 26.5985 0.0006 6.2183 Raman Activ -- 0.0075 319.8238 0.0046 Depolar (P) -- 0.1125 0.1416 0.3887 Depolar (U) -- 0.2022 0.2481 0.5598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 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 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -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 0.07 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 -0.52 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 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.22 0.04 -0.01 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 0.12 -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 -- 3378.1201 3378.4774 3383.0032 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0012 0.0046 43.3282 Raman Activ -- 124.6285 93.1454 0.0171 Depolar (P) -- 0.6447 0.7499 0.7458 Depolar (U) -- 0.7840 0.8571 0.8544 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 0.01 -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 0.09 -0.28 0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 5 1 0.06 0.03 0.34 0.06 0.03 0.38 -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 0.10 0.29 0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.36 -0.05 0.03 -0.36 -0.06 0.03 -0.37 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 -0.36 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 0.27 -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 -- 393.11094 447.61251 730.37131 X 0.99990 0.00007 0.01382 Y -0.00007 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19350 0.11859 Rotational constants (GHZ): 4.59092 4.03193 2.47099 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.6 (Joules/Mol) 95.76856 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.43 569.17 603.01 607.23 715.12 (Kelvin) 759.73 826.78 1260.52 1261.15 1302.25 1308.58 1466.11 1564.22 1578.49 1593.32 1633.53 1636.10 1676.05 1757.83 1794.49 1822.92 1967.91 2002.12 2031.26 2034.99 2266.38 2310.62 2413.78 2416.37 2418.15 2491.82 4746.72 4747.47 4753.66 4756.61 4772.33 4776.03 4852.25 4860.36 4860.87 4867.38 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124110 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.852 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.890 7.782 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.819295D-57 -57.086560 -131.446662 Total V=0 0.129478D+14 13.112197 30.191949 Vib (Bot) 0.218432D-69 -69.660684 -160.399653 Vib (Bot) 1 0.948228D+00 -0.023087 -0.053160 Vib (Bot) 2 0.452006D+00 -0.344856 -0.794060 Vib (Bot) 3 0.419235D+00 -0.377542 -0.869323 Vib (Bot) 4 0.415388D+00 -0.381546 -0.878542 Vib (Bot) 5 0.331538D+00 -0.479467 -1.104013 Vib (Bot) 6 0.303424D+00 -0.517950 -1.192624 Vib (Bot) 7 0.266602D+00 -0.574137 -1.322000 Vib (V=0) 0.345201D+01 0.538073 1.238958 Vib (V=0) 1 0.157198D+01 0.196447 0.452335 Vib (V=0) 2 0.117402D+01 0.069677 0.160438 Vib (V=0) 3 0.115250D+01 0.061642 0.141935 Vib (V=0) 4 0.115004D+01 0.060712 0.139794 Vib (V=0) 5 0.109993D+01 0.041366 0.095248 Vib (V=0) 6 0.108486D+01 0.035375 0.081455 Vib (V=0) 7 0.106664D+01 0.028016 0.064510 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128330D+06 5.108327 11.762357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111822 -0.000063188 0.000025287 2 1 -0.000022826 0.000021275 -0.000009090 3 6 0.000034337 0.000029080 -0.000032865 4 1 -0.000034091 0.000000255 -0.000033243 5 1 -0.000056096 -0.000016822 -0.000016352 6 6 -0.000016963 0.000047137 0.000019498 7 1 0.000001388 0.000001745 0.000042017 8 1 0.000023269 -0.000021610 0.000016667 9 6 0.000117276 -0.000060134 -0.000015540 10 1 0.000010449 0.000019846 0.000004288 11 6 -0.000031513 0.000027993 0.000036617 12 1 0.000030193 0.000000252 0.000029691 13 1 0.000061004 -0.000016274 0.000015897 14 6 0.000022627 0.000045777 -0.000015957 15 1 -0.000008342 0.000001731 -0.000047121 16 1 -0.000018890 -0.000017063 -0.000019794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117276 RMS 0.000037273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031816 RMS 0.000008885 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 --- -0.02928 0.00188 0.00461 0.00634 0.00731 Eigenvalues --- 0.00749 0.00813 0.00925 0.01103 0.01440 Eigenvalues --- 0.01617 0.01657 0.01772 0.01852 0.01899 Eigenvalues --- 0.02066 0.02255 0.02405 0.02674 0.02696 Eigenvalues --- 0.03287 0.03586 0.04076 0.04111 0.05349 Eigenvalues --- 0.06088 0.06706 0.08951 0.20757 0.23550 Eigenvalues --- 0.25322 0.26130 0.26705 0.27272 0.27910 Eigenvalues --- 0.28994 0.30234 0.31461 0.33594 0.34400 Eigenvalues --- 0.38980 0.38997 Eigenvectors required to have negative eigenvalues: R18 R10 R21 R19 R13 1 -0.31897 0.29712 -0.20180 -0.20102 0.19394 R11 D122 D30 R12 R14 1 0.19377 0.12831 0.12786 0.12150 0.12137 Angle between quadratic step and forces= 59.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122719 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R3 2.62536 0.00002 0.00000 -0.00002 -0.00002 2.62534 R4 5.05844 -0.00003 0.00000 -0.00010 -0.00010 5.05834 R5 5.06055 -0.00001 0.00000 -0.00221 -0.00221 5.05834 R6 5.25155 0.00000 0.00000 -0.00403 -0.00403 5.24752 R7 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R8 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R9 5.05827 -0.00003 0.00000 0.00007 0.00007 5.05834 R10 3.81937 -0.00001 0.00000 -0.00131 -0.00131 3.81806 R11 4.64491 -0.00001 0.00000 -0.00161 -0.00161 4.64330 R12 4.52312 -0.00003 0.00000 -0.00242 -0.00242 4.52070 R13 4.64513 -0.00002 0.00000 -0.00183 -0.00183 4.64330 R14 4.52283 -0.00003 0.00000 -0.00214 -0.00214 4.52070 R15 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R16 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 R17 5.06042 -0.00001 0.00000 -0.00208 -0.00208 5.05834 R18 3.81833 -0.00001 0.00000 -0.00028 -0.00028 3.81806 R19 4.64322 0.00000 0.00000 0.00008 0.00009 4.64330 R20 4.51965 0.00001 0.00000 0.00105 0.00105 4.52070 R21 4.64349 -0.00001 0.00000 -0.00019 -0.00019 4.64330 R22 5.25114 0.00000 0.00000 -0.00361 -0.00362 5.24752 R23 4.51939 0.00002 0.00000 0.00131 0.00131 4.52070 R24 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R25 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R26 2.62535 0.00002 0.00000 -0.00001 -0.00001 2.62534 R27 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R28 2.03004 0.00001 0.00000 -0.00002 -0.00002 2.03002 R29 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R30 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 A1 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A2 2.06310 -0.00001 0.00000 -0.00028 -0.00027 2.06283 A3 1.90899 0.00000 0.00000 0.00064 0.00063 1.90962 A4 1.91135 -0.00001 0.00000 -0.00173 -0.00173 1.90962 A5 1.51717 -0.00001 0.00000 -0.00197 -0.00197 1.51520 A6 2.10304 0.00001 0.00000 0.00010 0.00010 2.10314 A7 1.67873 0.00001 0.00000 0.00071 0.00071 1.67943 A8 1.86640 0.00001 0.00000 0.00000 0.00000 1.86640 A9 1.67960 0.00001 0.00000 -0.00017 -0.00017 1.67943 A10 0.93465 0.00001 0.00000 0.00024 0.00024 0.93489 A11 1.03732 0.00000 0.00000 0.00029 0.00030 1.03761 A12 2.07722 0.00001 0.00000 -0.00014 -0.00015 2.07707 A13 2.07449 0.00000 0.00000 0.00025 0.00025 2.07475 A14 1.46281 -0.00001 0.00000 -0.00065 -0.00065 1.46216 A15 2.22159 0.00000 0.00000 0.00069 0.00069 2.22228 A16 1.57791 0.00000 0.00000 0.00162 0.00162 1.57954 A17 1.98642 0.00000 0.00000 0.00010 0.00010 1.98651 A18 2.28820 -0.00001 0.00000 -0.00056 -0.00056 2.28763 A19 1.51916 0.00000 0.00000 0.00065 0.00065 1.51981 A20 1.49470 -0.00001 0.00000 -0.00173 -0.00173 1.49297 A21 1.46385 0.00000 0.00000 0.00103 0.00103 1.46488 A22 1.43746 -0.00001 0.00000 -0.00178 -0.00178 1.43568 A23 2.14141 -0.00001 0.00000 -0.00049 -0.00049 2.14092 A24 0.85162 0.00000 0.00000 0.00007 0.00007 0.85169 A25 0.85909 0.00000 0.00000 0.00021 0.00021 0.85930 A26 0.76041 0.00001 0.00000 0.00036 0.00036 0.76077 A27 2.07672 0.00001 0.00000 0.00035 0.00035 2.07707 A28 2.07498 -0.00002 0.00000 -0.00023 -0.00023 2.07474 A29 1.46204 -0.00002 0.00000 0.00012 0.00012 1.46216 A30 2.22326 -0.00001 0.00000 -0.00098 -0.00099 2.22228 A31 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A32 2.28714 0.00001 0.00000 0.00049 0.00049 2.28763 A33 1.52091 0.00000 0.00000 -0.00110 -0.00110 1.51981 A34 1.49162 0.00001 0.00000 0.00136 0.00136 1.49298 A35 1.43360 0.00002 0.00000 0.00208 0.00208 1.43569 A36 2.13991 0.00001 0.00000 0.00101 0.00101 2.14092 A37 0.85138 0.00001 0.00000 0.00031 0.00031 0.85169 A38 0.85917 0.00000 0.00000 0.00013 0.00013 0.85930 A39 0.76089 0.00000 0.00000 -0.00012 -0.00012 0.76077 A40 0.93468 0.00001 0.00000 0.00021 0.00021 0.93489 A41 1.03739 0.00000 0.00000 0.00022 0.00022 1.03761 A42 1.90865 0.00000 0.00000 0.00097 0.00097 1.90962 A43 1.67966 0.00001 0.00000 -0.00022 -0.00023 1.67943 A44 1.91100 -0.00001 0.00000 -0.00138 -0.00138 1.90962 A45 1.67880 0.00001 0.00000 0.00064 0.00064 1.67943 A46 1.51679 -0.00001 0.00000 -0.00159 -0.00159 1.51520 A47 1.86653 0.00001 0.00000 -0.00012 -0.00013 1.86640 A48 2.06269 0.00000 0.00000 0.00014 0.00014 2.06283 A49 2.06305 -0.00001 0.00000 -0.00022 -0.00022 2.06283 A50 2.10306 0.00001 0.00000 0.00009 0.00008 2.10314 A51 0.85159 0.00000 0.00000 0.00010 0.00010 0.85169 A52 0.85909 0.00000 0.00000 0.00021 0.00021 0.85930 A53 1.46275 -0.00001 0.00000 -0.00059 -0.00059 1.46216 A54 2.28803 0.00000 0.00000 -0.00040 -0.00040 2.28763 A55 1.46403 0.00000 0.00000 0.00084 0.00084 1.46488 A56 0.76041 0.00001 0.00000 0.00037 0.00037 0.76077 A57 2.22147 0.00000 0.00000 0.00081 0.00080 2.22228 A58 1.51906 0.00000 0.00000 0.00075 0.00075 1.51981 A59 1.43765 -0.00001 0.00000 -0.00197 -0.00197 1.43568 A60 1.57780 0.00000 0.00000 0.00174 0.00174 1.57954 A61 1.49454 -0.00001 0.00000 -0.00157 -0.00157 1.49297 A62 2.14162 -0.00001 0.00000 -0.00070 -0.00070 2.14092 A63 2.07721 0.00001 0.00000 -0.00014 -0.00014 2.07707 A64 2.07451 0.00000 0.00000 0.00024 0.00024 2.07475 A65 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A66 0.85134 0.00001 0.00000 0.00034 0.00035 0.85169 A67 0.85918 0.00000 0.00000 0.00012 0.00012 0.85930 A68 1.46199 -0.00002 0.00000 0.00017 0.00017 1.46216 A69 2.28695 0.00001 0.00000 0.00068 0.00068 2.28763 A70 0.76088 0.00000 0.00000 -0.00010 -0.00010 0.76077 A71 2.22316 -0.00001 0.00000 -0.00088 -0.00088 2.22228 A72 1.52077 0.00000 0.00000 -0.00097 -0.00097 1.51981 A73 1.43379 0.00002 0.00000 0.00189 0.00189 1.43569 A74 1.49142 0.00001 0.00000 0.00156 0.00156 1.49298 A75 2.14011 0.00001 0.00000 0.00082 0.00081 2.14092 A76 2.07673 0.00001 0.00000 0.00034 0.00034 2.07707 A77 2.07496 -0.00002 0.00000 -0.00021 -0.00021 2.07474 A78 1.98663 0.00000 0.00000 -0.00012 -0.00012 1.98651 D1 0.31632 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 21:29:39 2013.