Entering Link 1 = C:\G09W\l1.exe PID= 5072. 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 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\nf710\Chem labs\COMP 3\chairts211.chk --------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g --------------------------------------------- 1/5=1,11=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=1,11=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=1,11=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; ------------ Chair ts 2.1 ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.06971 -1.20881 -0.25309 C 1.4405 -0.00056 0.30458 C 1.07102 1.20725 -0.25423 H 1.35726 -2.12959 0.21966 H 0.89465 -1.27668 -1.30942 H 1.80461 -0.00016 1.31709 H 0.89499 1.27428 -1.31046 H 1.35859 2.12852 0.21756 C -1.07128 -1.2076 0.25304 C -1.44035 0.0012 -0.30461 C -1.0694 1.20852 0.25426 H -1.3607 -2.12786 -0.21964 H -0.89705 -1.27585 1.30951 H -1.80438 0.002 -1.31715 H -0.89339 1.27522 1.31052 H -1.35587 2.13017 -0.21746 The following ModRedundant input section has been read: B 3 11 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,4) 1.0742 estimate D2E/DX2 ! ! R3 R(1,5) 1.0729 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.787 estimate D2E/DX2 ! ! R6 R(1,12) 2.5986 estimate D2E/DX2 ! ! R7 R(1,13) 2.5128 estimate D2E/DX2 ! ! R8 R(2,3) 1.3812 estimate D2E/DX2 ! ! R9 R(2,6) 1.076 estimate D2E/DX2 ! ! R10 R(2,9) 2.7872 estimate D2E/DX2 ! ! R11 R(2,11) 2.7864 estimate D2E/DX2 ! ! R12 R(2,13) 2.8461 estimate D2E/DX2 ! ! R13 R(2,15) 2.8437 estimate D2E/DX2 ! ! R14 R(3,7) 1.0729 estimate D2E/DX2 ! ! R15 R(3,8) 1.0743 estimate D2E/DX2 ! ! R16 R(3,10) 2.7864 estimate D2E/DX2 ! ! R17 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R18 R(3,15) 2.5124 estimate D2E/DX2 ! ! R19 R(3,16) 2.5967 estimate D2E/DX2 ! ! R20 R(4,9) 2.5979 estimate D2E/DX2 ! ! R21 R(5,9) 2.5122 estimate D2E/DX2 ! ! R22 R(5,10) 2.8451 estimate D2E/DX2 ! ! R23 R(7,10) 2.8436 estimate D2E/DX2 ! ! R24 R(7,11) 2.5123 estimate D2E/DX2 ! ! R25 R(8,11) 2.5967 estimate D2E/DX2 ! ! R26 R(9,10) 1.3814 estimate D2E/DX2 ! ! R27 R(9,12) 1.0743 estimate D2E/DX2 ! ! R28 R(9,13) 1.0729 estimate D2E/DX2 ! ! R29 R(10,11) 1.3811 estimate D2E/DX2 ! ! R30 R(10,14) 1.076 estimate D2E/DX2 ! ! R31 R(11,15) 1.0729 estimate D2E/DX2 ! ! R32 R(11,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.012 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.7744 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.4996 estimate D2E/DX2 ! ! A4 A(2,1,12) 123.723 estimate D2E/DX2 ! ! A5 A(4,1,5) 115.0077 estimate D2E/DX2 ! ! A6 A(4,1,10) 128.415 estimate D2E/DX2 ! ! A7 A(4,1,12) 86.6482 estimate D2E/DX2 ! ! A8 A(4,1,13) 85.0074 estimate D2E/DX2 ! ! A9 A(5,1,12) 80.6594 estimate D2E/DX2 ! ! A10 A(5,1,13) 118.872 estimate D2E/DX2 ! ! A11 A(10,1,12) 46.4837 estimate D2E/DX2 ! ! A12 A(10,1,13) 47.0125 estimate D2E/DX2 ! ! A13 A(12,1,13) 41.4555 estimate D2E/DX2 ! ! A14 A(1,2,3) 121.9869 estimate D2E/DX2 ! ! A15 A(1,2,6) 118.1013 estimate D2E/DX2 ! ! A16 A(1,2,11) 97.496 estimate D2E/DX2 ! ! A17 A(1,2,15) 108.3551 estimate D2E/DX2 ! ! A18 A(3,2,6) 118.0944 estimate D2E/DX2 ! ! A19 A(3,2,9) 97.4781 estimate D2E/DX2 ! ! A20 A(3,2,13) 108.3599 estimate D2E/DX2 ! ! A21 A(6,2,9) 108.8149 estimate D2E/DX2 ! ! A22 A(6,2,11) 108.7624 estimate D2E/DX2 ! ! A23 A(6,2,13) 86.895 estimate D2E/DX2 ! ! A24 A(6,2,15) 86.829 estimate D2E/DX2 ! ! A25 A(9,2,11) 51.3787 estimate D2E/DX2 ! ! A26 A(9,2,15) 57.3987 estimate D2E/DX2 ! ! A27 A(11,2,13) 57.3842 estimate D2E/DX2 ! ! A28 A(13,2,15) 53.2768 estimate D2E/DX2 ! ! A29 A(2,3,7) 119.7912 estimate D2E/DX2 ! ! A30 A(2,3,8) 120.0435 estimate D2E/DX2 ! ! A31 A(2,3,10) 82.5257 estimate D2E/DX2 ! ! A32 A(2,3,16) 123.718 estimate D2E/DX2 ! ! A33 A(7,3,8) 115.0047 estimate D2E/DX2 ! ! A34 A(7,3,15) 118.8925 estimate D2E/DX2 ! ! A35 A(7,3,16) 80.6996 estimate D2E/DX2 ! ! A36 A(8,3,10) 128.3459 estimate D2E/DX2 ! ! A37 A(8,3,15) 84.9849 estimate D2E/DX2 ! ! A38 A(8,3,16) 86.5123 estimate D2E/DX2 ! ! A39 A(10,3,15) 47.0197 estimate D2E/DX2 ! ! A40 A(10,3,16) 46.5078 estimate D2E/DX2 ! ! A41 A(15,3,16) 41.4794 estimate D2E/DX2 ! ! A42 A(2,9,4) 46.4884 estimate D2E/DX2 ! ! A43 A(2,9,5) 47.0139 estimate D2E/DX2 ! ! A44 A(2,9,10) 82.4891 estimate D2E/DX2 ! ! A45 A(2,9,12) 128.4548 estimate D2E/DX2 ! ! A46 A(4,9,5) 41.4697 estimate D2E/DX2 ! ! A47 A(4,9,10) 123.7181 estimate D2E/DX2 ! ! A48 A(4,9,12) 86.6851 estimate D2E/DX2 ! ! A49 A(4,9,13) 80.6929 estimate D2E/DX2 ! ! A50 A(5,9,12) 85.0444 estimate D2E/DX2 ! ! A51 A(5,9,13) 118.9208 estimate D2E/DX2 ! ! A52 A(10,9,12) 119.999 estimate D2E/DX2 ! ! A53 A(10,9,13) 119.7709 estimate D2E/DX2 ! ! A54 A(12,9,13) 114.9932 estimate D2E/DX2 ! ! A55 A(1,10,3) 51.3798 estimate D2E/DX2 ! ! A56 A(1,10,7) 57.4022 estimate D2E/DX2 ! ! A57 A(1,10,11) 97.4785 estimate D2E/DX2 ! ! A58 A(1,10,14) 108.8096 estimate D2E/DX2 ! ! A59 A(3,10,5) 57.3913 estimate D2E/DX2 ! ! A60 A(3,10,9) 97.5071 estimate D2E/DX2 ! ! A61 A(3,10,14) 108.7611 estimate D2E/DX2 ! ! A62 A(5,10,7) 53.2847 estimate D2E/DX2 ! ! A63 A(5,10,11) 108.3671 estimate D2E/DX2 ! ! A64 A(5,10,14) 86.8846 estimate D2E/DX2 ! ! A65 A(7,10,9) 108.3684 estimate D2E/DX2 ! ! A66 A(7,10,14) 86.8273 estimate D2E/DX2 ! ! A67 A(9,10,11) 121.9921 estimate D2E/DX2 ! ! A68 A(9,10,14) 118.093 estimate D2E/DX2 ! ! A69 A(11,10,14) 118.0993 estimate D2E/DX2 ! ! A70 A(2,11,7) 47.0217 estimate D2E/DX2 ! ! A71 A(2,11,8) 46.5081 estimate D2E/DX2 ! ! A72 A(2,11,10) 82.5259 estimate D2E/DX2 ! ! A73 A(2,11,16) 128.3462 estimate D2E/DX2 ! ! A74 A(7,11,8) 41.4796 estimate D2E/DX2 ! ! A75 A(7,11,15) 118.899 estimate D2E/DX2 ! ! A76 A(7,11,16) 84.9832 estimate D2E/DX2 ! ! A77 A(8,11,10) 123.7184 estimate D2E/DX2 ! ! A78 A(8,11,15) 80.7057 estimate D2E/DX2 ! ! A79 A(8,11,16) 86.5122 estimate D2E/DX2 ! ! A80 A(10,11,15) 119.7867 estimate D2E/DX2 ! ! A81 A(10,11,16) 120.0437 estimate D2E/DX2 ! ! A82 A(15,11,16) 115.0065 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -178.7102 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -14.3613 estimate D2E/DX2 ! ! D3 D(4,1,2,11) -130.3398 estimate D2E/DX2 ! ! D4 D(4,1,2,15) -110.7398 estimate D2E/DX2 ! ! D5 D(5,1,2,3) 28.0478 estimate D2E/DX2 ! ! D6 D(5,1,2,6) -167.6034 estimate D2E/DX2 ! ! D7 D(5,1,2,11) 76.4182 estimate D2E/DX2 ! ! D8 D(5,1,2,15) 96.0181 estimate D2E/DX2 ! ! D9 D(10,1,2,3) -48.3414 estimate D2E/DX2 ! ! D10 D(10,1,2,6) 116.0075 estimate D2E/DX2 ! ! D11 D(10,1,2,11) 0.029 estimate D2E/DX2 ! ! D12 D(10,1,2,15) 19.629 estimate D2E/DX2 ! ! D13 D(12,1,2,3) -70.9888 estimate D2E/DX2 ! ! D14 D(12,1,2,6) 93.36 estimate D2E/DX2 ! ! D15 D(12,1,2,11) -22.6184 estimate D2E/DX2 ! ! D16 D(12,1,2,15) -3.0185 estimate D2E/DX2 ! ! D17 D(2,1,10,3) 23.7048 estimate D2E/DX2 ! ! D18 D(2,1,10,7) 49.7638 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -0.0586 estimate D2E/DX2 ! ! D20 D(2,1,10,14) 123.0725 estimate D2E/DX2 ! ! D21 D(4,1,10,3) 146.3524 estimate D2E/DX2 ! ! D22 D(4,1,10,7) 172.4113 estimate D2E/DX2 ! ! D23 D(4,1,10,11) 122.589 estimate D2E/DX2 ! ! D24 D(4,1,10,14) -114.28 estimate D2E/DX2 ! ! D25 D(12,1,10,3) 177.4964 estimate D2E/DX2 ! ! D26 D(12,1,10,7) -156.4446 estimate D2E/DX2 ! ! D27 D(12,1,10,11) 153.733 estimate D2E/DX2 ! ! D28 D(12,1,10,14) -83.136 estimate D2E/DX2 ! ! D29 D(13,1,10,3) 119.3535 estimate D2E/DX2 ! ! D30 D(13,1,10,7) 145.4124 estimate D2E/DX2 ! ! D31 D(13,1,10,11) 95.5901 estimate D2E/DX2 ! ! D32 D(13,1,10,14) -141.2789 estimate D2E/DX2 ! ! D33 D(1,2,3,7) -27.9856 estimate D2E/DX2 ! ! D34 D(1,2,3,8) 178.6635 estimate D2E/DX2 ! ! D35 D(1,2,3,10) 48.3505 estimate D2E/DX2 ! ! D36 D(1,2,3,16) 71.1161 estimate D2E/DX2 ! ! D37 D(6,2,3,7) 167.6646 estimate D2E/DX2 ! ! D38 D(6,2,3,8) 14.3136 estimate D2E/DX2 ! ! D39 D(6,2,3,10) -115.9994 estimate D2E/DX2 ! ! D40 D(6,2,3,16) -93.2338 estimate D2E/DX2 ! ! D41 D(9,2,3,7) -76.3084 estimate D2E/DX2 ! ! D42 D(9,2,3,8) 130.3406 estimate D2E/DX2 ! ! D43 D(9,2,3,10) 0.0277 estimate D2E/DX2 ! ! D44 D(9,2,3,16) 22.7933 estimate D2E/DX2 ! ! D45 D(13,2,3,7) -95.8777 estimate D2E/DX2 ! ! D46 D(13,2,3,8) 110.7714 estimate D2E/DX2 ! ! D47 D(13,2,3,10) -19.5416 estimate D2E/DX2 ! ! D48 D(13,2,3,16) 3.224 estimate D2E/DX2 ! ! D49 D(3,2,9,4) 153.738 estimate D2E/DX2 ! ! D50 D(3,2,9,5) 95.5773 estimate D2E/DX2 ! ! D51 D(3,2,9,10) -0.0558 estimate D2E/DX2 ! ! D52 D(3,2,9,12) 122.5794 estimate D2E/DX2 ! ! D53 D(6,2,9,4) -83.1347 estimate D2E/DX2 ! ! D54 D(6,2,9,5) -141.2954 estimate D2E/DX2 ! ! D55 D(6,2,9,10) 123.0715 estimate D2E/DX2 ! ! D56 D(6,2,9,12) -114.2933 estimate D2E/DX2 ! ! D57 D(11,2,9,4) 177.5001 estimate D2E/DX2 ! ! D58 D(11,2,9,5) 119.3394 estimate D2E/DX2 ! ! D59 D(11,2,9,10) 23.7063 estimate D2E/DX2 ! ! D60 D(11,2,9,12) 146.3415 estimate D2E/DX2 ! ! D61 D(15,2,9,4) -156.4397 estimate D2E/DX2 ! ! D62 D(15,2,9,5) 145.3996 estimate D2E/DX2 ! ! D63 D(15,2,9,10) 49.7665 estimate D2E/DX2 ! ! D64 D(15,2,9,12) 172.4017 estimate D2E/DX2 ! ! D65 D(1,2,11,7) -95.5595 estimate D2E/DX2 ! ! D66 D(1,2,11,8) -153.7205 estimate D2E/DX2 ! ! D67 D(1,2,11,10) -0.0586 estimate D2E/DX2 ! ! D68 D(1,2,11,16) -122.7463 estimate D2E/DX2 ! ! D69 D(6,2,11,7) 141.3165 estimate D2E/DX2 ! ! D70 D(6,2,11,8) 83.1555 estimate D2E/DX2 ! ! D71 D(6,2,11,10) -123.1826 estimate D2E/DX2 ! ! D72 D(6,2,11,16) 114.1297 estimate D2E/DX2 ! ! D73 D(9,2,11,7) -119.2107 estimate D2E/DX2 ! ! D74 D(9,2,11,8) -177.3717 estimate D2E/DX2 ! ! D75 D(9,2,11,10) -23.7098 estimate D2E/DX2 ! ! D76 D(9,2,11,16) -146.3976 estimate D2E/DX2 ! ! D77 D(13,2,11,7) -145.2598 estimate D2E/DX2 ! ! D78 D(13,2,11,8) 156.5792 estimate D2E/DX2 ! ! D79 D(13,2,11,10) -49.7589 estimate D2E/DX2 ! ! D80 D(13,2,11,16) -172.4467 estimate D2E/DX2 ! ! D81 D(9,2,13,1) 54.315 estimate D2E/DX2 ! ! D82 D(2,3,10,1) -23.7082 estimate D2E/DX2 ! ! D83 D(2,3,10,5) -49.7604 estimate D2E/DX2 ! ! D84 D(2,3,10,9) -0.0558 estimate D2E/DX2 ! ! D85 D(2,3,10,14) -123.1754 estimate D2E/DX2 ! ! D86 D(8,3,10,1) -146.3955 estimate D2E/DX2 ! ! D87 D(8,3,10,5) -172.4477 estimate D2E/DX2 ! ! D88 D(8,3,10,9) -122.7431 estimate D2E/DX2 ! ! D89 D(8,3,10,14) 114.1373 estimate D2E/DX2 ! ! D90 D(15,3,10,1) -119.2081 estimate D2E/DX2 ! ! D91 D(15,3,10,5) -145.2604 estimate D2E/DX2 ! ! D92 D(15,3,10,9) -95.5557 estimate D2E/DX2 ! ! D93 D(15,3,10,14) 141.3247 estimate D2E/DX2 ! ! D94 D(16,3,10,1) -177.3701 estimate D2E/DX2 ! ! D95 D(16,3,10,5) 156.5777 estimate D2E/DX2 ! ! D96 D(16,3,10,9) -153.7177 estimate D2E/DX2 ! ! D97 D(16,3,10,14) 83.1627 estimate D2E/DX2 ! ! D98 D(11,3,15,2) 115.6802 estimate D2E/DX2 ! ! D99 D(1,5,9,10) 115.5632 estimate D2E/DX2 ! ! D100 D(3,7,10,11) 54.2339 estimate D2E/DX2 ! ! D101 D(2,9,10,3) 0.0277 estimate D2E/DX2 ! ! D102 D(2,9,10,7) 19.6276 estimate D2E/DX2 ! ! D103 D(2,9,10,11) -48.3487 estimate D2E/DX2 ! ! D104 D(2,9,10,14) 116.0084 estimate D2E/DX2 ! ! D105 D(4,9,10,3) -22.6184 estimate D2E/DX2 ! ! D106 D(4,9,10,7) -3.0185 estimate D2E/DX2 ! ! D107 D(4,9,10,11) -70.9947 estimate D2E/DX2 ! ! D108 D(4,9,10,14) 93.3624 estimate D2E/DX2 ! ! D109 D(12,9,10,3) -130.3778 estimate D2E/DX2 ! ! D110 D(12,9,10,7) -110.7779 estimate D2E/DX2 ! ! D111 D(12,9,10,11) -178.7542 estimate D2E/DX2 ! ! D112 D(12,9,10,14) -14.397 estimate D2E/DX2 ! ! D113 D(13,9,10,3) 76.4586 estimate D2E/DX2 ! ! D114 D(13,9,10,7) 96.0586 estimate D2E/DX2 ! ! D115 D(13,9,10,11) 28.0823 estimate D2E/DX2 ! ! D116 D(13,9,10,14) -167.5606 estimate D2E/DX2 ! ! D117 D(1,10,11,2) 0.029 estimate D2E/DX2 ! ! D118 D(1,10,11,8) 22.7948 estimate D2E/DX2 ! ! D119 D(1,10,11,15) -76.3123 estimate D2E/DX2 ! ! D120 D(1,10,11,16) 130.3425 estimate D2E/DX2 ! ! D121 D(5,10,11,2) -19.5426 estimate D2E/DX2 ! ! D122 D(5,10,11,8) 3.2232 estimate D2E/DX2 ! ! D123 D(5,10,11,15) -95.8839 estimate D2E/DX2 ! ! D124 D(5,10,11,16) 110.7708 estimate D2E/DX2 ! ! D125 D(9,10,11,2) 48.3622 estimate D2E/DX2 ! ! D126 D(9,10,11,8) 71.128 estimate D2E/DX2 ! ! D127 D(9,10,11,15) -27.979 estimate D2E/DX2 ! ! D128 D(9,10,11,16) 178.6757 estimate D2E/DX2 ! ! D129 D(14,10,11,2) -115.9939 estimate D2E/DX2 ! ! D130 D(14,10,11,8) -93.2282 estimate D2E/DX2 ! ! D131 D(14,10,11,15) 167.6648 estimate D2E/DX2 ! ! D132 D(14,10,11,16) 14.3195 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 1.069714 -1.208810 -0.253092 2 6 0 1.440504 -0.000565 0.304582 3 6 0 1.071019 1.207248 -0.254226 4 1 0 1.357259 -2.129589 0.219658 5 1 0 0.894654 -1.276677 -1.309421 6 1 0 1.804611 -0.000165 1.317094 7 1 0 0.894985 1.274283 -1.310460 8 1 0 1.358593 2.128520 0.217559 9 6 0 -1.071275 -1.207603 0.253044 10 6 0 -1.440346 0.001203 -0.304609 11 6 0 -1.069403 1.208520 0.254264 12 1 0 -1.360698 -2.127864 -0.219637 13 1 0 -0.897047 -1.275855 1.309513 14 1 0 -1.804380 0.002001 -1.317153 15 1 0 -0.893388 1.275217 1.310525 16 1 0 -1.355865 2.130169 -0.217461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381427 0.000000 3 C 2.416058 1.381158 0.000000 4 H 1.074248 2.132343 3.382452 0.000000 5 H 1.072885 2.128713 2.704519 1.810952 0.000000 6 H 2.113381 1.075990 2.113066 2.436994 3.058772 7 H 2.704497 2.128659 1.072899 3.760492 2.550959 8 H 3.382711 2.132436 1.074254 4.258110 3.760621 9 C 2.200002 2.787227 3.267760 2.597874 2.512159 10 C 2.786967 2.944557 2.786403 3.555520 2.845145 11 C 3.267524 2.786405 2.199994 4.127088 3.532539 12 H 2.598592 3.556254 4.127641 2.753229 2.645517 13 H 2.512842 2.846119 3.533322 2.645475 3.173169 14 H 3.295255 3.627576 3.293988 4.111134 2.986613 15 H 3.531155 2.843694 2.512362 4.224702 4.071040 16 H 4.127164 3.554186 2.596710 5.069285 4.226560 6 7 8 9 10 6 H 0.000000 7 H 3.058705 0.000000 8 H 2.437049 1.810938 0.000000 9 C 3.295577 3.531357 4.127376 0.000000 10 C 3.627626 2.843632 3.554181 1.381449 0.000000 11 C 3.294007 2.512271 2.596712 2.416124 1.381142 12 H 4.111913 4.225234 5.069763 1.074278 2.132250 13 H 2.987707 4.071712 4.227297 1.072912 2.128718 14 H 4.468118 2.984178 4.108750 2.113316 1.075996 15 H 2.984265 3.172986 2.644640 2.704497 2.128599 16 H 4.108745 2.644526 2.749096 3.382764 2.132423 11 12 13 14 15 11 C 0.000000 12 H 3.382439 0.000000 13 H 2.704695 1.810854 0.000000 14 H 2.113110 2.436744 3.058683 0.000000 15 H 1.072901 3.760417 2.551075 3.058706 0.000000 16 H 1.074254 4.258037 3.760739 2.437128 1.810958 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 -1.069714 1.208810 -0.253092 2 6 0 -1.440504 0.000565 0.304582 3 6 0 -1.071019 -1.207248 -0.254226 4 1 0 -1.357259 2.129589 0.219658 5 1 0 -0.894654 1.276677 -1.309421 6 1 0 -1.804611 0.000165 1.317094 7 1 0 -0.894985 -1.274283 -1.310460 8 1 0 -1.358593 -2.128520 0.217559 9 6 0 1.071275 1.207603 0.253044 10 6 0 1.440346 -0.001203 -0.304609 11 6 0 1.069403 -1.208520 0.254264 12 1 0 1.360698 2.127864 -0.219637 13 1 0 0.897047 1.275855 1.309513 14 1 0 1.804380 -0.002001 -1.317153 15 1 0 0.893388 -1.275217 1.310525 16 1 0 1.355865 -2.130169 -0.217461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616156 3.6638159 2.3298843 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 227.7185724730 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) = -231.615185014 A.U. after 10 cycles Convg = 0.7718D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08955 -1.03945 -0.94008 -0.87946 Alpha occ. eigenvalues -- -0.75812 -0.74717 -0.65312 -0.63691 -0.60337 Alpha occ. eigenvalues -- -0.57889 -0.52960 -0.51245 -0.50425 -0.49623 Alpha occ. eigenvalues -- -0.47963 -0.30272 -0.30056 Alpha virt. eigenvalues -- 0.15804 0.16895 0.28174 0.28799 0.31312 Alpha virt. eigenvalues -- 0.31979 0.32728 0.32986 0.37697 0.38182 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41750 0.53953 0.53999 Alpha virt. eigenvalues -- 0.58234 0.58637 0.87527 0.88087 0.88587 Alpha virt. eigenvalues -- 0.93206 0.98206 0.99651 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07216 1.08352 1.11640 1.13256 1.18319 Alpha virt. eigenvalues -- 1.24293 1.30021 1.30339 1.31626 1.33879 Alpha virt. eigenvalues -- 1.34744 1.38112 1.40391 1.41094 1.43296 Alpha virt. eigenvalues -- 1.46201 1.51022 1.60795 1.64805 1.65628 Alpha virt. eigenvalues -- 1.75831 1.86362 1.97242 2.23366 2.26225 Alpha virt. eigenvalues -- 2.66210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303865 0.441136 -0.105969 0.389711 0.397104 -0.040878 2 C 0.441136 5.272770 0.441431 -0.046143 -0.051647 0.405908 3 C -0.105969 0.441431 5.304300 0.003066 0.000594 -0.040925 4 H 0.389711 -0.046143 0.003066 0.471006 -0.023612 -0.002142 5 H 0.397104 -0.051647 0.000594 -0.023612 0.469669 0.002194 6 H -0.040878 0.405908 -0.040925 -0.002142 0.002194 0.464185 7 H 0.000593 -0.051630 0.397118 -0.000016 0.001809 0.002194 8 H 0.003062 -0.046114 0.389706 -0.000058 -0.000016 -0.002138 9 C 0.096682 -0.036235 -0.016851 -0.006576 -0.011871 0.000134 10 C -0.036265 -0.038459 -0.036304 0.000513 -0.003743 0.000025 11 C -0.016861 -0.036315 0.096104 0.000124 0.000322 0.000130 12 H -0.006564 0.000512 0.000124 -0.000046 -0.000245 -0.000007 13 H -0.011851 -0.003733 0.000321 -0.000245 0.000523 0.000263 14 H 0.000135 0.000025 0.000129 -0.000007 0.000263 0.000003 15 H 0.000323 -0.003755 -0.011858 -0.000005 0.000002 0.000266 16 H 0.000124 0.000515 -0.006584 0.000000 -0.000005 -0.000007 7 8 9 10 11 12 1 C 0.000593 0.003062 0.096682 -0.036265 -0.016861 -0.006564 2 C -0.051630 -0.046114 -0.036235 -0.038459 -0.036315 0.000512 3 C 0.397118 0.389706 -0.016851 -0.036304 0.096104 0.000124 4 H -0.000016 -0.000058 -0.006576 0.000513 0.000124 -0.000046 5 H 0.001809 -0.000016 -0.011871 -0.003743 0.000322 -0.000245 6 H 0.002194 -0.002138 0.000134 0.000025 0.000130 -0.000007 7 H 0.469604 -0.023611 0.000322 -0.003757 -0.011862 -0.000005 8 H -0.023611 0.470905 0.000124 0.000515 -0.006585 0.000000 9 C 0.000322 0.000124 5.303945 0.441115 -0.105955 0.389708 10 C -0.003757 0.000515 0.441115 5.272774 0.441440 -0.046159 11 C -0.011862 -0.006585 -0.105955 0.441440 5.304349 0.003068 12 H -0.000005 0.000000 0.389708 -0.046159 0.003068 0.471101 13 H 0.000002 -0.000005 0.397088 -0.051646 0.000589 -0.023636 14 H 0.000266 -0.000007 -0.040897 0.405906 -0.040923 -0.002146 15 H 0.000524 -0.000246 0.000591 -0.051639 0.397124 -0.000016 16 H -0.000246 -0.000048 0.003062 -0.046115 0.389706 -0.000058 13 14 15 16 1 C -0.011851 0.000135 0.000323 0.000124 2 C -0.003733 0.000025 -0.003755 0.000515 3 C 0.000321 0.000129 -0.011858 -0.006584 4 H -0.000245 -0.000007 -0.000005 0.000000 5 H 0.000523 0.000263 0.000002 -0.000005 6 H 0.000263 0.000003 0.000266 -0.000007 7 H 0.000002 0.000266 0.000524 -0.000246 8 H -0.000005 -0.000007 -0.000246 -0.000048 9 C 0.397088 -0.040897 0.000591 0.003062 10 C -0.051646 0.405906 -0.051639 -0.046115 11 C 0.000589 -0.040923 0.397124 0.389706 12 H -0.023636 -0.002146 -0.000016 -0.000058 13 H 0.469732 0.002195 0.001809 -0.000016 14 H 0.002195 0.464217 0.002195 -0.002138 15 H 0.001809 0.002195 0.469613 -0.023610 16 H -0.000016 -0.002138 -0.023610 0.470912 Mulliken atomic charges: 1 1 C -0.414348 2 C -0.248267 3 C -0.414402 4 H 0.214431 5 H 0.218661 6 H 0.210795 7 H 0.218694 8 H 0.214518 9 C -0.414385 10 C -0.248200 11 C -0.414455 12 H 0.214371 13 H 0.218610 14 H 0.210784 15 H 0.218683 16 H 0.214510 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018744 2 C -0.037472 3 C 0.018810 9 C 0.018595 10 C -0.037416 11 C 0.018738 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0026 Z= 0.0000 Tot= 0.0026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9728 YY= -35.6217 ZZ= -36.6097 XY= 0.0070 XZ= -1.9094 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2380 YY= 3.1130 ZZ= 2.1250 XY= 0.0070 XZ= -1.9094 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= -0.0226 ZZZ= 0.0003 XYY= 0.0019 XXY= 0.0152 XXZ= 0.0024 XZZ= 0.0013 YZZ= 0.0009 YYZ= 0.0013 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9021 YYYY= -307.8117 ZZZZ= -87.0723 XXXY= 0.0518 XXXZ= -13.5986 YYYX= 0.0164 YYYZ= 0.0116 ZZZX= -2.5971 ZZZY= 0.0028 XXYY= -116.4318 XXZZ= -78.7483 YYZZ= -68.7524 XXYZ= 0.0048 YYXZ= -4.1352 ZZXY= 0.0040 N-N= 2.277185724730D+02 E-N=-9.937101618300D+02 KE= 2.311160105994D+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 -0.011071461 0.000027985 0.002623242 2 6 0.000027960 -0.000027003 -0.000001202 3 6 -0.010973547 0.000041749 0.002607037 4 1 -0.000007163 -0.000023085 -0.000026981 5 1 0.000014194 0.000000946 -0.000014118 6 1 -0.000036327 -0.000013057 0.000013358 7 1 0.000014704 -0.000014738 0.000000964 8 1 0.000055747 -0.000008348 -0.000022105 9 6 0.010968267 0.000043669 -0.002583873 10 6 -0.000046780 -0.000042817 -0.000001239 11 6 0.010969818 0.000030337 -0.002604433 12 1 0.000067407 -0.000017258 0.000007668 13 1 0.000039982 0.000015516 -0.000003965 14 1 0.000039905 0.000003046 -0.000013266 15 1 -0.000009991 -0.000009012 -0.000002452 16 1 -0.000052715 -0.000007930 0.000021367 ------------------------------------------------------------------- Cartesian Forces: Max 0.011071461 RMS 0.003262168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002336431 RMS 0.000462024 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006933 RMS(Int)= 0.00028419 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069441 -1.208855 -0.253065 2 6 0 1.440439 -0.000527 0.304611 3 6 0 1.071018 1.207310 -0.254229 4 1 0 1.357138 -2.129725 0.219727 5 1 0 0.894527 -1.276745 -1.309497 6 1 0 1.804551 -0.000132 1.317121 7 1 0 0.894995 1.274340 -1.310479 8 1 0 1.358611 2.128579 0.217547 9 6 0 -1.071002 -1.207641 0.253021 10 6 0 -1.440282 0.001242 -0.304637 11 6 0 -1.069402 1.208584 0.254265 12 1 0 -1.360579 -2.127995 -0.219704 13 1 0 -0.896913 -1.275939 1.309589 14 1 0 -1.804322 0.002034 -1.317180 15 1 0 -0.893399 1.275274 1.310541 16 1 0 -1.355883 2.130230 -0.217451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381556 0.000000 3 C 2.416166 1.381176 0.000000 4 H 1.074385 2.132517 3.382648 0.000000 5 H 1.072964 2.128872 2.704675 1.811107 0.000000 6 H 2.113499 1.075990 2.113086 2.437132 3.058922 7 H 2.704591 2.128687 1.072912 3.760687 2.551085 8 H 3.382833 2.132456 1.074253 4.258305 3.760781 9 C 2.199459 2.786956 3.267651 2.597540 2.511880 10 C 2.786701 2.944443 2.786354 3.555495 2.845053 11 C 3.267422 2.786358 2.199992 4.127178 3.532595 12 H 2.598255 3.556224 4.127725 2.753015 2.645332 13 H 2.512555 2.846027 3.533384 2.645278 3.173148 14 H 3.295012 3.627490 3.293954 4.111120 2.986489 15 H 3.531076 2.843653 2.512381 4.224785 4.071127 16 H 4.127100 3.554166 2.596725 5.069401 4.226628 6 7 8 9 10 6 H 0.000000 7 H 3.058734 0.000000 8 H 2.437076 1.810947 0.000000 9 C 3.295328 3.531275 4.127305 0.000000 10 C 3.627539 2.843592 3.554159 1.381575 0.000000 11 C 3.293974 2.512291 2.596726 2.416226 1.381159 12 H 4.111895 4.225315 5.069873 1.074418 2.132420 13 H 2.987582 4.071807 4.227374 1.072990 2.128888 14 H 4.468054 2.984145 4.108738 2.113433 1.075996 15 H 2.984231 3.173027 2.644677 2.704581 2.128624 16 H 4.108734 2.644562 2.749128 3.382881 2.132443 11 12 13 14 15 11 C 0.000000 12 H 3.382631 0.000000 13 H 2.704868 1.811000 0.000000 14 H 2.113128 2.436880 3.058842 0.000000 15 H 1.072914 3.760605 2.551215 3.058732 0.000000 16 H 1.074253 4.258228 3.760916 2.437154 1.810967 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 -1.069451 1.208859 -0.253065 2 6 0 -1.440439 0.000529 0.304610 3 6 0 -1.071008 -1.207306 -0.254230 4 1 0 -1.357156 2.129727 0.219727 5 1 0 -0.894537 1.276751 -1.309497 6 1 0 -1.804551 0.000131 1.317121 7 1 0 -0.894985 -1.274334 -1.310479 8 1 0 -1.358594 -2.128577 0.217547 9 6 0 1.070992 1.207663 0.253021 10 6 0 1.440282 -0.001217 -0.304637 11 6 0 1.069412 -1.208562 0.254265 12 1 0 1.360562 2.128019 -0.219704 13 1 0 0.896903 1.275959 1.309589 14 1 0 1.804322 -0.002006 -1.317180 15 1 0 0.893409 -1.275254 1.310541 16 1 0 1.355900 -2.130206 -0.217451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612326 3.6643250 2.3300093 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 227.7177379039 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) = -231.615196668 A.U. after 8 cycles Convg = 0.4287D-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 -0.011091164 -0.000012762 0.002644822 2 6 0.000008871 0.000003679 -0.000053937 3 6 -0.010892225 -0.000033307 0.002614874 4 1 -0.000031879 0.000062385 -0.000073611 5 1 0.000033519 0.000005617 0.000041530 6 1 -0.000038052 -0.000016433 0.000011613 7 1 0.000006425 -0.000015955 0.000013749 8 1 0.000052424 -0.000008348 -0.000017961 9 6 0.010987605 -0.000005995 -0.002607324 10 6 -0.000027674 -0.000009209 0.000052302 11 6 0.010888498 -0.000044519 -0.002612532 12 1 0.000092794 0.000069878 0.000054442 13 1 0.000020213 0.000023198 -0.000059091 14 1 0.000041599 -0.000000852 -0.000011325 15 1 -0.000001580 -0.000009803 -0.000014809 16 1 -0.000049375 -0.000007575 0.000017260 ------------------------------------------------------------------- Cartesian Forces: Max 0.011091164 RMS 0.003254650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002324957 RMS 0.000458802 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069713 -1.208874 -0.253093 2 6 0 1.440440 -0.000604 0.304611 3 6 0 1.070746 1.207286 -0.254202 4 1 0 1.357277 -2.129650 0.219648 5 1 0 0.894664 -1.276733 -1.309437 6 1 0 1.804552 -0.000198 1.317121 7 1 0 0.894852 1.274366 -1.310536 8 1 0 1.358474 2.128650 0.217626 9 6 0 -1.071273 -1.207665 0.253048 10 6 0 -1.440281 0.001165 -0.304637 11 6 0 -1.069130 1.208565 0.254237 12 1 0 -1.360716 -2.127924 -0.219624 13 1 0 -0.897056 -1.275912 1.309531 14 1 0 -1.804320 0.001968 -1.317180 15 1 0 -0.893261 1.275286 1.310601 16 1 0 -1.355745 2.130305 -0.217530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.416160 1.381284 0.000000 4 H 1.074247 2.132363 3.382569 0.000000 5 H 1.072898 2.128738 2.704603 1.810961 0.000000 6 H 2.113400 1.075990 2.113184 2.437020 3.058798 7 H 2.704670 2.128829 1.072977 3.760668 2.551100 8 H 3.382902 2.132606 1.074393 4.258301 3.760808 9 C 2.200000 2.787178 3.267651 2.597889 2.512178 10 C 2.786919 2.944443 2.786132 3.555500 2.845104 11 C 3.267422 2.786140 2.199451 4.127024 3.532460 12 H 2.598607 3.556232 4.127570 2.753262 2.645554 13 H 2.512861 2.846079 3.533240 2.645512 3.173209 14 H 3.295221 3.627490 3.293740 4.111123 2.986579 15 H 3.531211 2.843602 2.512082 4.224770 4.071127 16 H 4.127253 3.554160 2.596376 5.069401 4.226643 6 7 8 9 10 6 H 0.000000 7 H 3.058864 0.000000 8 H 2.437184 1.811084 0.000000 9 C 3.295543 3.531419 4.127460 0.000000 10 C 3.627540 2.843540 3.554150 1.381466 0.000000 11 C 3.293764 2.511985 2.596375 2.416232 1.381270 12 H 4.111901 4.225311 5.069872 1.074277 2.132270 13 H 2.987673 4.071806 4.227377 1.072925 2.128746 14 H 4.468054 2.984053 4.108732 2.113335 1.075996 15 H 2.984141 3.172965 2.644454 2.704654 2.128757 16 H 4.108731 2.644329 2.748881 3.382959 2.132597 11 12 13 14 15 11 C 0.000000 12 H 3.382562 0.000000 13 H 2.704789 1.810862 0.000000 14 H 2.113227 2.436771 3.058712 0.000000 15 H 1.072980 3.760577 2.551201 3.058855 0.000000 16 H 1.074391 4.258232 3.760934 2.437266 1.811113 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 -1.069722 1.208852 -0.253093 2 6 0 -1.440440 0.000579 0.304611 3 6 0 -1.070737 -1.207308 -0.254202 4 1 0 -1.357294 2.129626 0.219649 5 1 0 -0.894674 1.276713 -1.309437 6 1 0 -1.804552 0.000170 1.317121 7 1 0 -0.894841 -1.274386 -1.310536 8 1 0 -1.358457 -2.128674 0.217626 9 6 0 1.071264 1.207661 0.253048 10 6 0 1.440281 -0.001167 -0.304637 11 6 0 1.069140 -1.208570 0.254237 12 1 0 1.360699 2.127922 -0.219624 13 1 0 0.897046 1.275906 1.309532 14 1 0 1.804321 -0.001967 -1.317180 15 1 0 0.893272 -1.275292 1.310601 16 1 0 1.355762 -2.130307 -0.217530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612331 3.6643249 2.3300092 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 227.7177456957 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) = -231.615196548 A.U. after 7 cycles Convg = 0.8814D-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 -0.010990508 0.000102701 0.002631251 2 6 0.000008867 -0.000060212 -0.000054713 3 6 -0.010992667 0.000090789 0.002630583 4 1 -0.000010465 -0.000023433 -0.000022883 5 1 0.000005805 0.000001752 -0.000001736 6 1 -0.000038039 -0.000009169 0.000011408 7 1 0.000034459 -0.000022300 0.000055926 8 1 0.000030629 -0.000095212 -0.000068632 9 6 0.010887335 0.000118544 -0.002591607 10 6 -0.000027778 -0.000073212 0.000051451 11 6 0.010989252 0.000070655 -0.002625913 12 1 0.000070673 -0.000017261 0.000003521 13 1 0.000048243 0.000016757 -0.000016773 14 1 0.000041631 0.000006405 -0.000011545 15 1 -0.000029272 -0.000013595 -0.000058104 16 1 -0.000028165 -0.000093207 0.000067767 ------------------------------------------------------------------- Cartesian Forces: Max 0.010992667 RMS 0.003254764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002314497 RMS 0.000458838 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 --- -0.02324 0.00451 0.01791 0.01863 0.02070 Eigenvalues --- 0.02535 0.03354 0.03814 0.03854 0.03917 Eigenvalues --- 0.04144 0.04220 0.04425 0.04912 0.04930 Eigenvalues --- 0.05010 0.05096 0.05631 0.05877 0.06214 Eigenvalues --- 0.06550 0.06581 0.06710 0.09454 0.10019 Eigenvalues --- 0.10141 0.10420 0.12326 0.25413 0.25482 Eigenvalues --- 0.25758 0.26712 0.27796 0.28261 0.28827 Eigenvalues --- 0.28832 0.32190 0.32759 0.33115 0.33527 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R20 R25 1 -0.31219 0.31129 -0.23782 -0.23726 0.23700 R19 R7 R24 R21 R18 1 0.23654 -0.16393 0.16350 -0.16082 0.16048 RFO step: Lambda0=7.100734847D-08 Lambda=-5.00342687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.00853417 RMS(Int)= 0.00010911 Iteration 2 RMS(Cart)= 0.00007563 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61052 0.00062 0.00000 0.00291 0.00279 2.61331 R2 2.03004 0.00059 0.00000 0.00065 0.00059 2.03063 R3 2.02746 0.00039 0.00000 0.00084 0.00086 2.02832 R4 4.15740 -0.00234 0.00000 -0.10154 -0.10155 4.05586 R5 5.26660 -0.00135 0.00000 -0.07011 -0.07006 5.19655 R6 4.91063 -0.00141 0.00000 -0.07380 -0.07377 4.83686 R7 4.74858 -0.00115 0.00000 -0.05959 -0.05960 4.68898 R8 2.61001 0.00062 0.00000 0.00290 0.00277 2.61278 R9 2.03333 0.00000 0.00000 -0.00124 -0.00124 2.03208 R10 5.26710 -0.00138 0.00000 -0.07068 -0.07064 5.19645 R11 5.26554 -0.00133 0.00000 -0.07039 -0.07034 5.19520 R12 5.37839 -0.00058 0.00000 -0.03546 -0.03545 5.34293 R13 5.37380 -0.00056 0.00000 -0.03448 -0.03447 5.33933 R14 2.02748 0.00038 0.00000 0.00087 0.00088 2.02836 R15 2.03005 0.00058 0.00000 0.00068 0.00064 2.03069 R16 5.26554 -0.00136 0.00000 -0.07092 -0.07088 5.19466 R17 4.15739 -0.00231 0.00000 -0.10231 -0.10231 4.05508 R18 4.74768 -0.00110 0.00000 -0.05885 -0.05885 4.68883 R19 4.90707 -0.00134 0.00000 -0.07377 -0.07374 4.83333 R20 4.90927 -0.00137 0.00000 -0.07334 -0.07331 4.83596 R21 4.74729 -0.00111 0.00000 -0.05846 -0.05845 4.68884 R22 5.37654 -0.00056 0.00000 -0.03453 -0.03452 5.34202 R23 5.37369 -0.00056 0.00000 -0.03517 -0.03517 5.33852 R24 4.74751 -0.00113 0.00000 -0.05980 -0.05982 4.68768 R25 4.90707 -0.00136 0.00000 -0.07404 -0.07401 4.83306 R26 2.61056 0.00060 0.00000 0.00268 0.00256 2.61312 R27 2.03009 0.00060 0.00000 0.00067 0.00063 2.03072 R28 2.02751 0.00039 0.00000 0.00086 0.00087 2.02838 R29 2.60998 0.00063 0.00000 0.00312 0.00300 2.61298 R30 2.03334 0.00000 0.00000 -0.00124 -0.00124 2.03210 R31 2.02749 0.00038 0.00000 0.00084 0.00086 2.02835 R32 2.03005 0.00057 0.00000 0.00066 0.00061 2.03065 A1 2.09461 -0.00018 0.00000 -0.00792 -0.00806 2.08654 A2 2.09046 -0.00009 0.00000 -0.00239 -0.00268 2.08778 A3 1.43989 0.00000 0.00000 0.00299 0.00296 1.44285 A4 2.15937 0.00038 0.00000 0.01393 0.01399 2.17336 A5 2.00726 -0.00011 0.00000 -0.00643 -0.00679 2.00047 A6 2.24126 0.00052 0.00000 0.01836 0.01844 2.25970 A7 1.51230 0.00015 0.00000 0.00913 0.00912 1.52141 A8 1.48366 0.00009 0.00000 0.00487 0.00485 1.48851 A9 1.40777 0.00028 0.00000 0.01211 0.01208 1.41986 A10 2.07471 0.00064 0.00000 0.02357 0.02359 2.09830 A11 0.81129 0.00041 0.00000 0.01078 0.01087 0.82216 A12 0.82052 0.00041 0.00000 0.01188 0.01195 0.83247 A13 0.72353 0.00035 0.00000 0.00914 0.00917 0.73270 A14 2.12907 -0.00014 0.00000 -0.00486 -0.00501 2.12406 A15 2.06126 0.00002 0.00000 0.00007 0.00004 2.06130 A16 1.70163 0.00000 0.00000 -0.00294 -0.00291 1.69871 A17 1.89115 0.00001 0.00000 -0.00341 -0.00346 1.88769 A18 2.06114 0.00003 0.00000 -0.00002 -0.00004 2.06109 A19 1.70131 -0.00001 0.00000 -0.00333 -0.00330 1.69801 A20 1.89124 0.00003 0.00000 -0.00345 -0.00349 1.88775 A21 1.89918 0.00005 0.00000 0.00120 0.00119 1.90037 A22 1.89826 0.00005 0.00000 0.00112 0.00111 1.89938 A23 1.51660 -0.00009 0.00000 -0.00243 -0.00241 1.51419 A24 1.51545 -0.00008 0.00000 -0.00245 -0.00243 1.51303 A25 0.89673 0.00044 0.00000 0.01266 0.01275 0.90948 A26 1.00180 0.00041 0.00000 0.01192 0.01195 1.01374 A27 1.00154 0.00044 0.00000 0.01230 0.01234 1.01388 A28 0.92986 0.00034 0.00000 0.00961 0.00959 0.93945 A29 2.09075 -0.00003 0.00000 -0.00143 -0.00169 2.08906 A30 2.09515 -0.00020 0.00000 -0.00811 -0.00825 2.08691 A31 1.44035 0.00000 0.00000 0.00329 0.00326 1.44360 A32 2.15929 0.00038 0.00000 0.01439 0.01446 2.17374 A33 2.00721 -0.00015 0.00000 -0.00720 -0.00756 1.99965 A34 2.07507 0.00061 0.00000 0.02310 0.02310 2.09816 A35 1.40847 0.00025 0.00000 0.01139 0.01135 1.41982 A36 2.24006 0.00052 0.00000 0.01854 0.01862 2.25868 A37 1.48327 0.00011 0.00000 0.00517 0.00516 1.48843 A38 1.50992 0.00016 0.00000 0.00916 0.00914 1.51907 A39 0.82065 0.00039 0.00000 0.01176 0.01182 0.83247 A40 0.81171 0.00041 0.00000 0.01095 0.01104 0.82275 A41 0.72395 0.00035 0.00000 0.00927 0.00929 0.73324 A42 0.81138 0.00041 0.00000 0.01087 0.01096 0.82233 A43 0.82055 0.00040 0.00000 0.01167 0.01173 0.83228 A44 1.43971 0.00001 0.00000 0.00323 0.00320 1.44291 A45 2.24196 0.00050 0.00000 0.01823 0.01831 2.26027 A46 0.72378 0.00035 0.00000 0.00920 0.00922 0.73301 A47 2.15929 0.00039 0.00000 0.01422 0.01429 2.17358 A48 1.51294 0.00013 0.00000 0.00891 0.00889 1.52183 A49 1.40836 0.00024 0.00000 0.01123 0.01119 1.41954 A50 1.48430 0.00009 0.00000 0.00501 0.00500 1.48931 A51 2.07556 0.00061 0.00000 0.02281 0.02281 2.09837 A52 2.09438 -0.00019 0.00000 -0.00799 -0.00813 2.08625 A53 2.09040 -0.00002 0.00000 -0.00141 -0.00167 2.08873 A54 2.00701 -0.00015 0.00000 -0.00717 -0.00752 1.99949 A55 0.89675 0.00044 0.00000 0.01266 0.01275 0.90950 A56 1.00186 0.00043 0.00000 0.01228 0.01232 1.01417 A57 1.70132 0.00001 0.00000 -0.00311 -0.00308 1.69824 A58 1.89909 0.00005 0.00000 0.00112 0.00111 1.90020 A59 1.00167 0.00042 0.00000 0.01194 0.01196 1.01363 A60 1.70182 -0.00001 0.00000 -0.00318 -0.00316 1.69866 A61 1.89824 0.00005 0.00000 0.00119 0.00119 1.89943 A62 0.92999 0.00034 0.00000 0.00960 0.00959 0.93958 A63 1.89136 0.00002 0.00000 -0.00361 -0.00365 1.88771 A64 1.51642 -0.00008 0.00000 -0.00244 -0.00242 1.51400 A65 1.89139 0.00002 0.00000 -0.00328 -0.00332 1.88806 A66 1.51542 -0.00008 0.00000 -0.00244 -0.00242 1.51300 A67 2.12916 -0.00014 0.00000 -0.00487 -0.00502 2.12414 A68 2.06111 0.00004 0.00000 0.00003 0.00001 2.06112 A69 2.06122 0.00002 0.00000 0.00002 0.00000 2.06122 A70 0.82068 0.00040 0.00000 0.01197 0.01204 0.83273 A71 0.81172 0.00040 0.00000 0.01086 0.01094 0.82266 A72 1.44035 -0.00001 0.00000 0.00306 0.00303 1.44338 A73 2.24006 0.00053 0.00000 0.01857 0.01865 2.25872 A74 0.72396 0.00034 0.00000 0.00918 0.00921 0.73316 A75 2.07518 0.00063 0.00000 0.02377 0.02379 2.09897 A76 1.48324 0.00010 0.00000 0.00493 0.00492 1.48815 A77 2.15929 0.00036 0.00000 0.01410 0.01416 2.17346 A78 1.40858 0.00028 0.00000 0.01220 0.01218 1.42076 A79 1.50992 0.00017 0.00000 0.00929 0.00928 1.51920 A80 2.09067 -0.00009 0.00000 -0.00243 -0.00272 2.08795 A81 2.09516 -0.00019 0.00000 -0.00803 -0.00816 2.08699 A82 2.00724 -0.00010 0.00000 -0.00644 -0.00680 2.00044 D1 -3.11908 -0.00011 0.00000 -0.00173 -0.00170 -3.12078 D2 -0.25065 -0.00049 0.00000 -0.02201 -0.02196 -0.27262 D3 -2.27486 -0.00056 0.00000 -0.02145 -0.02141 -2.29627 D4 -1.93277 -0.00040 0.00000 -0.01713 -0.01709 -1.94986 D5 0.48953 0.00083 0.00000 0.04043 0.04038 0.52990 D6 -2.92523 0.00045 0.00000 0.02015 0.02011 -2.90512 D7 1.33375 0.00038 0.00000 0.02071 0.02067 1.35442 D8 1.67583 0.00053 0.00000 0.02502 0.02499 1.70082 D9 -0.84372 0.00045 0.00000 0.01967 0.01966 -0.82405 D10 2.02471 0.00007 0.00000 -0.00060 -0.00060 2.02411 D11 0.00051 0.00000 0.00000 -0.00004 -0.00004 0.00046 D12 0.34259 0.00015 0.00000 0.00427 0.00428 0.34687 D13 -1.23899 0.00025 0.00000 0.01596 0.01592 -1.22307 D14 1.62944 -0.00012 0.00000 -0.00432 -0.00434 1.62510 D15 -0.39477 -0.00020 0.00000 -0.00376 -0.00379 -0.39856 D16 -0.05268 -0.00004 0.00000 0.00055 0.00053 -0.05215 D17 0.41373 -0.00007 0.00000 -0.00439 -0.00444 0.40929 D18 0.86854 -0.00004 0.00000 -0.00365 -0.00371 0.86484 D19 -0.00102 0.00000 0.00000 0.00010 0.00010 -0.00092 D20 2.14802 0.00005 0.00000 -0.00098 -0.00099 2.14703 D21 2.55433 -0.00013 0.00000 -0.00586 -0.00593 2.54840 D22 3.00914 -0.00010 0.00000 -0.00513 -0.00520 3.00395 D23 2.13958 -0.00006 0.00000 -0.00137 -0.00139 2.13819 D24 -1.99456 -0.00002 0.00000 -0.00245 -0.00249 -1.99705 D25 3.09790 0.00001 0.00000 0.00084 0.00082 3.09872 D26 -2.73047 0.00004 0.00000 0.00158 0.00156 -2.72892 D27 2.68315 0.00008 0.00000 0.00534 0.00536 2.68851 D28 -1.45100 0.00013 0.00000 0.00425 0.00427 -1.44673 D29 2.08311 -0.00008 0.00000 -0.00072 -0.00074 2.08237 D30 2.53793 -0.00005 0.00000 0.00002 0.00000 2.53792 D31 1.66836 -0.00001 0.00000 0.00378 0.00380 1.67217 D32 -2.46578 0.00004 0.00000 0.00269 0.00271 -2.46307 D33 -0.48844 -0.00082 0.00000 -0.04028 -0.04024 -0.52868 D34 3.11827 0.00012 0.00000 0.00221 0.00218 3.12045 D35 0.84388 -0.00045 0.00000 -0.01955 -0.01954 0.82434 D36 1.24121 -0.00024 0.00000 -0.01571 -0.01567 1.22554 D37 2.92630 -0.00045 0.00000 -0.02002 -0.01999 2.90630 D38 0.24982 0.00049 0.00000 0.02248 0.02243 0.27225 D39 -2.02457 -0.00007 0.00000 0.00072 0.00071 -2.02386 D40 -1.62724 0.00013 0.00000 0.00455 0.00458 -1.62266 D41 -1.33183 -0.00038 0.00000 -0.02078 -0.02075 -1.35258 D42 2.27487 0.00057 0.00000 0.02172 0.02168 2.29655 D43 0.00048 0.00000 0.00000 -0.00004 -0.00004 0.00044 D44 0.39782 0.00020 0.00000 0.00379 0.00382 0.40164 D45 -1.67338 -0.00052 0.00000 -0.02492 -0.02490 -1.69828 D46 1.93333 0.00042 0.00000 0.01757 0.01752 1.95085 D47 -0.34106 -0.00015 0.00000 -0.00419 -0.00420 -0.34526 D48 0.05627 0.00006 0.00000 -0.00036 -0.00033 0.05594 D49 2.68323 0.00008 0.00000 0.00533 0.00536 2.68859 D50 1.66814 -0.00002 0.00000 0.00362 0.00365 1.67178 D51 -0.00097 0.00000 0.00000 0.00010 0.00010 -0.00087 D52 2.13941 -0.00007 0.00000 -0.00129 -0.00131 2.13810 D53 -1.45097 0.00013 0.00000 0.00412 0.00414 -1.44684 D54 -2.46607 0.00003 0.00000 0.00241 0.00242 -2.46365 D55 2.14800 0.00005 0.00000 -0.00111 -0.00112 2.14688 D56 -1.99479 -0.00002 0.00000 -0.00250 -0.00253 -1.99733 D57 3.09796 0.00000 0.00000 0.00087 0.00084 3.09881 D58 2.08287 -0.00009 0.00000 -0.00084 -0.00087 2.08200 D59 0.41375 -0.00007 0.00000 -0.00437 -0.00441 0.40934 D60 2.55414 -0.00014 0.00000 -0.00576 -0.00583 2.54832 D61 -2.73039 0.00004 0.00000 0.00172 0.00169 -2.72869 D62 2.53770 -0.00006 0.00000 0.00001 -0.00002 2.53768 D63 0.86859 -0.00003 0.00000 -0.00352 -0.00356 0.86503 D64 3.00898 -0.00010 0.00000 -0.00491 -0.00498 3.00400 D65 -1.66783 0.00000 0.00000 -0.00373 -0.00376 -1.67159 D66 -2.68293 -0.00008 0.00000 -0.00527 -0.00529 -2.68822 D67 -0.00102 0.00000 0.00000 0.00010 0.00010 -0.00092 D68 -2.14233 0.00007 0.00000 0.00156 0.00159 -2.14074 D69 2.46644 -0.00004 0.00000 -0.00279 -0.00280 2.46364 D70 1.45134 -0.00012 0.00000 -0.00432 -0.00433 1.44700 D71 -2.14994 -0.00004 0.00000 0.00105 0.00106 -2.14888 D72 1.99194 0.00002 0.00000 0.00251 0.00255 1.99448 D73 -2.08062 0.00007 0.00000 0.00059 0.00062 -2.08000 D74 -3.09572 -0.00001 0.00000 -0.00094 -0.00092 -3.09664 D75 -0.41381 0.00007 0.00000 0.00443 0.00448 -0.40934 D76 -2.55512 0.00014 0.00000 0.00589 0.00596 -2.54916 D77 -2.53526 0.00004 0.00000 -0.00012 -0.00010 -2.53536 D78 2.73282 -0.00004 0.00000 -0.00166 -0.00163 2.73119 D79 -0.86846 0.00004 0.00000 0.00371 0.00377 -0.86469 D80 -3.00976 0.00011 0.00000 0.00518 0.00525 -3.00451 D81 0.94798 -0.00033 0.00000 -0.01097 -0.01114 0.93683 D82 -0.41379 0.00007 0.00000 0.00440 0.00445 -0.40933 D83 -0.86848 0.00003 0.00000 0.00358 0.00362 -0.86486 D84 -0.00097 0.00000 0.00000 0.00010 0.00010 -0.00087 D85 -2.14982 -0.00005 0.00000 0.00118 0.00119 -2.14862 D86 -2.55508 0.00015 0.00000 0.00579 0.00586 -2.54923 D87 -3.00978 0.00011 0.00000 0.00496 0.00503 -3.00475 D88 -2.14227 0.00008 0.00000 0.00149 0.00151 -2.14076 D89 1.99207 0.00003 0.00000 0.00257 0.00260 1.99467 D90 -2.08057 0.00009 0.00000 0.00075 0.00077 -2.07980 D91 -2.53527 0.00005 0.00000 -0.00008 -0.00005 -2.53533 D92 -1.66776 0.00002 0.00000 -0.00355 -0.00358 -1.67134 D93 2.46658 -0.00003 0.00000 -0.00248 -0.00249 2.46409 D94 -3.09569 0.00000 0.00000 -0.00098 -0.00095 -3.09665 D95 2.73280 -0.00004 0.00000 -0.00180 -0.00178 2.73102 D96 -2.68288 -0.00007 0.00000 -0.00528 -0.00530 -2.68818 D97 1.45146 -0.00012 0.00000 -0.00420 -0.00421 1.44725 D98 2.01900 0.00007 0.00000 -0.00014 -0.00007 2.01893 D99 2.01696 0.00007 0.00000 -0.00009 -0.00002 2.01694 D100 0.94656 -0.00033 0.00000 -0.01104 -0.01122 0.93534 D101 0.00048 0.00000 0.00000 -0.00004 -0.00004 0.00044 D102 0.34257 0.00014 0.00000 0.00411 0.00412 0.34668 D103 -0.84384 0.00044 0.00000 0.01960 0.01960 -0.82425 D104 2.02473 0.00007 0.00000 -0.00069 -0.00068 2.02405 D105 -0.39477 -0.00021 0.00000 -0.00387 -0.00391 -0.39867 D106 -0.05268 -0.00007 0.00000 0.00028 0.00025 -0.05243 D107 -1.23909 0.00024 0.00000 0.01578 0.01573 -1.22336 D108 1.62948 -0.00014 0.00000 -0.00452 -0.00455 1.62493 D109 -2.27552 -0.00055 0.00000 -0.02143 -0.02139 -2.29691 D110 -1.93344 -0.00040 0.00000 -0.01727 -0.01723 -1.95066 D111 -3.11985 -0.00010 0.00000 -0.00178 -0.00175 -3.12160 D112 -0.25128 -0.00048 0.00000 -0.02207 -0.02203 -0.27330 D113 1.33445 0.00037 0.00000 0.02035 0.02032 1.35478 D114 1.67654 0.00052 0.00000 0.02450 0.02448 1.70102 D115 0.49013 0.00082 0.00000 0.04000 0.03996 0.53009 D116 -2.92448 0.00044 0.00000 0.01970 0.01968 -2.90480 D117 0.00051 0.00000 0.00000 -0.00004 -0.00004 0.00046 D118 0.39784 0.00019 0.00000 0.00368 0.00371 0.40155 D119 -1.33190 -0.00037 0.00000 -0.02104 -0.02100 -1.35290 D120 2.27491 0.00057 0.00000 0.02163 0.02160 2.29650 D121 -0.34108 -0.00016 0.00000 -0.00435 -0.00436 -0.34544 D122 0.05625 0.00003 0.00000 -0.00063 -0.00061 0.05565 D123 -1.67349 -0.00053 0.00000 -0.02534 -0.02531 -1.69880 D124 1.93332 0.00041 0.00000 0.01733 0.01728 1.95060 D125 0.84408 -0.00045 0.00000 -0.01965 -0.01964 0.82444 D126 1.24142 -0.00026 0.00000 -0.01592 -0.01589 1.22553 D127 -0.48833 -0.00082 0.00000 -0.04064 -0.04059 -0.52892 D128 3.11848 0.00012 0.00000 0.00203 0.00200 3.12048 D129 -2.02448 -0.00008 0.00000 0.00065 0.00064 -2.02383 D130 -1.62714 0.00012 0.00000 0.00437 0.00439 -1.62275 D131 2.92630 -0.00045 0.00000 -0.02035 -0.02031 2.90599 D132 0.24992 0.00049 0.00000 0.02233 0.02228 0.27220 Item Value Threshold Converged? Maximum Force 0.002336 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.051000 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.044146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042946 -1.208592 -0.249472 2 6 0 1.426018 -0.000701 0.304317 3 6 0 1.044031 1.206673 -0.250649 4 1 0 1.343501 -2.126541 0.221402 5 1 0 0.885001 -1.280240 -1.308709 6 1 0 1.790712 -0.000202 1.315918 7 1 0 0.884726 1.278375 -1.309700 8 1 0 1.344916 2.125098 0.219155 9 6 0 -1.044503 -1.207009 0.249542 10 6 0 -1.425893 0.001258 -0.304336 11 6 0 -1.042462 1.208315 0.250585 12 1 0 -1.346967 -2.124476 -0.221155 13 1 0 -0.886745 -1.279835 1.308756 14 1 0 -1.790513 0.001964 -1.315975 15 1 0 -0.883731 1.278856 1.309792 16 1 0 -1.342101 2.127089 -0.219289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382905 0.000000 3 C 2.415266 1.382626 0.000000 4 H 1.074563 2.129055 3.379767 0.000000 5 H 1.073342 2.128795 2.707308 1.807674 0.000000 6 H 2.114192 1.075332 2.113814 2.432957 3.057364 7 H 2.708158 2.129339 1.073363 3.761409 2.558615 8 H 3.379983 2.129050 1.074593 4.251639 3.760613 9 C 2.146266 2.749845 3.230793 2.559080 2.481227 10 C 2.749893 2.916137 2.748897 3.531780 2.826876 11 C 3.231164 2.749181 2.145854 4.100601 3.512750 12 H 2.559557 3.532136 4.100524 2.726624 2.622439 13 H 2.481302 2.827358 3.513170 2.621688 3.160728 14 H 3.260578 3.601586 3.258970 4.088533 2.966897 15 H 3.511522 2.825453 2.481220 4.212111 4.066193 16 H 4.100748 3.530459 2.557690 5.049756 4.213871 6 7 8 9 10 6 H 0.000000 7 H 3.057685 0.000000 8 H 2.432801 1.807239 0.000000 9 C 3.260672 3.511451 4.100388 0.000000 10 C 3.601634 2.825021 3.530173 1.382804 0.000000 11 C 3.259190 2.480615 2.557548 2.415325 1.382730 12 H 4.089030 4.212456 5.049652 1.074610 2.128825 13 H 2.967539 4.066800 4.214393 1.073371 2.129306 14 H 4.444326 2.964148 4.085980 2.113998 1.075343 15 H 2.964569 3.160566 2.621542 2.707305 2.128757 16 H 4.086165 2.620701 2.722554 3.380026 2.129181 11 12 13 14 15 11 C 0.000000 12 H 3.379757 0.000000 13 H 2.708295 1.807167 0.000000 14 H 2.113994 2.432511 3.057616 0.000000 15 H 1.073355 3.760459 2.558692 3.057345 0.000000 16 H 1.074575 4.251569 3.761569 2.433094 1.807676 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 -1.043184 1.207543 -0.253538 2 6 0 -1.427179 -0.000691 0.298861 3 6 0 -1.041884 -1.207722 -0.254563 4 1 0 -1.346441 2.125223 0.216124 5 1 0 -0.881261 1.279281 -1.312168 6 1 0 -1.795737 -0.001489 1.309060 7 1 0 -0.878461 -1.279332 -1.312992 8 1 0 -1.343657 -2.126415 0.214147 9 6 0 1.042343 1.208048 0.253452 10 6 0 1.427038 0.000124 -0.298885 11 6 0 1.042678 -1.207277 0.254644 12 1 0 1.345700 2.125784 -0.216145 13 1 0 0.880465 1.280783 1.312051 14 1 0 1.795524 -0.000285 -1.309123 15 1 0 0.879969 -1.277909 1.313241 16 1 0 1.345017 -2.125784 -0.214022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5680732 3.7773295 2.3749189 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 228.9772021911 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) = -231.617174041 A.U. after 10 cycles Convg = 0.5031D-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 -0.007851556 -0.000225880 0.002206176 2 6 0.000763535 -0.000135928 -0.000477875 3 6 -0.007882087 0.000571068 0.002208756 4 1 -0.000413013 -0.000337379 0.000096539 5 1 -0.000434028 0.000181410 0.000104655 6 1 0.000105054 -0.000008966 0.000447172 7 1 -0.000378534 -0.000312187 0.000110673 8 1 -0.000343674 0.000290845 0.000127991 9 6 0.007792622 -0.000460875 -0.002173286 10 6 -0.000782782 0.000027429 0.000470766 11 6 0.007842549 0.000306714 -0.002208045 12 1 0.000463185 -0.000318616 -0.000146618 13 1 0.000441337 0.000308841 -0.000112574 14 1 -0.000101116 -0.000000640 -0.000443576 15 1 0.000426976 -0.000190133 -0.000115908 16 1 0.000351531 0.000304298 -0.000094847 ------------------------------------------------------------------- Cartesian Forces: Max 0.007882087 RMS 0.002372636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001751860 RMS 0.000360611 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 --- -0.02319 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03787 0.03819 0.03951 Eigenvalues --- 0.04165 0.04202 0.04437 0.04928 0.04944 Eigenvalues --- 0.04966 0.05134 0.05664 0.05906 0.06187 Eigenvalues --- 0.06624 0.06642 0.06729 0.09491 0.10111 Eigenvalues --- 0.10155 0.10463 0.12442 0.25176 0.25296 Eigenvalues --- 0.25503 0.26570 0.27521 0.28014 0.28536 Eigenvalues --- 0.28640 0.32051 0.32615 0.32928 0.33393 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R25 R20 1 -0.31224 0.31221 -0.23722 0.23707 -0.23663 R19 R24 R7 R18 R21 1 0.23658 0.16385 -0.16369 0.16082 -0.16057 RFO step: Lambda0=4.920157858D-11 Lambda=-3.02463624D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00857286 RMS(Int)= 0.00010100 Iteration 2 RMS(Cart)= 0.00007247 RMS(Int)= 0.00006721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61331 0.00073 0.00000 0.00463 0.00452 2.61783 R2 2.03063 0.00063 0.00000 0.00134 0.00126 2.03189 R3 2.02832 0.00033 0.00000 0.00135 0.00131 2.02964 R4 4.05586 -0.00175 0.00000 -0.10054 -0.10058 3.95528 R5 5.19655 -0.00073 0.00000 -0.06494 -0.06491 5.13164 R6 4.83686 -0.00111 0.00000 -0.07503 -0.07501 4.76185 R7 4.68898 -0.00101 0.00000 -0.06539 -0.06537 4.62361 R8 2.61278 0.00080 0.00000 0.00472 0.00460 2.61738 R9 2.03208 0.00046 0.00000 0.00069 0.00069 2.03278 R10 5.19645 -0.00073 0.00000 -0.06516 -0.06514 5.13131 R11 5.19520 -0.00071 0.00000 -0.06486 -0.06482 5.13038 R12 5.34293 -0.00046 0.00000 -0.03916 -0.03912 5.30381 R13 5.33933 -0.00042 0.00000 -0.03775 -0.03770 5.30163 R14 2.02836 0.00029 0.00000 0.00134 0.00130 2.02966 R15 2.03069 0.00061 0.00000 0.00132 0.00125 2.03194 R16 5.19466 -0.00072 0.00000 -0.06498 -0.06496 5.12970 R17 4.05508 -0.00175 0.00000 -0.10050 -0.10054 3.95454 R18 4.68883 -0.00099 0.00000 -0.06441 -0.06439 4.62444 R19 4.83333 -0.00109 0.00000 -0.07443 -0.07440 4.75893 R20 4.83596 -0.00111 0.00000 -0.07478 -0.07475 4.76121 R21 4.68884 -0.00099 0.00000 -0.06446 -0.06443 4.62441 R22 5.34202 -0.00042 0.00000 -0.03794 -0.03790 5.30412 R23 5.33852 -0.00044 0.00000 -0.03856 -0.03852 5.30000 R24 4.68768 -0.00100 0.00000 -0.06503 -0.06501 4.62267 R25 4.83306 -0.00108 0.00000 -0.07433 -0.07431 4.75875 R26 2.61312 0.00077 0.00000 0.00462 0.00451 2.61763 R27 2.03072 0.00063 0.00000 0.00131 0.00124 2.03196 R28 2.02838 0.00031 0.00000 0.00134 0.00129 2.02967 R29 2.61298 0.00076 0.00000 0.00472 0.00460 2.61759 R30 2.03210 0.00045 0.00000 0.00068 0.00068 2.03279 R31 2.02835 0.00032 0.00000 0.00135 0.00131 2.02965 R32 2.03065 0.00062 0.00000 0.00133 0.00126 2.03191 A1 2.08654 -0.00005 0.00000 -0.00557 -0.00572 2.08082 A2 2.08778 -0.00017 0.00000 -0.00501 -0.00523 2.08255 A3 1.44285 0.00001 0.00000 0.00399 0.00397 1.44681 A4 2.17336 0.00040 0.00000 0.01614 0.01623 2.18959 A5 2.00047 -0.00001 0.00000 -0.00584 -0.00611 1.99436 A6 2.25970 0.00031 0.00000 0.01663 0.01670 2.27640 A7 1.52141 -0.00006 0.00000 0.00577 0.00573 1.52714 A8 1.48851 0.00003 0.00000 0.00462 0.00458 1.49310 A9 1.41986 0.00013 0.00000 0.00952 0.00948 1.42934 A10 2.09830 0.00042 0.00000 0.02073 0.02081 2.11911 A11 0.82216 0.00041 0.00000 0.01179 0.01189 0.83405 A12 0.83247 0.00031 0.00000 0.01158 0.01166 0.84414 A13 0.73270 0.00035 0.00000 0.01047 0.01054 0.74324 A14 2.12406 -0.00009 0.00000 -0.00472 -0.00492 2.11914 A15 2.06130 0.00000 0.00000 -0.00050 -0.00052 2.06078 A16 1.69871 -0.00001 0.00000 -0.00398 -0.00395 1.69476 A17 1.88769 -0.00003 0.00000 -0.00495 -0.00499 1.88270 A18 2.06109 0.00000 0.00000 -0.00061 -0.00063 2.06047 A19 1.69801 0.00000 0.00000 -0.00401 -0.00399 1.69402 A20 1.88775 -0.00003 0.00000 -0.00493 -0.00496 1.88279 A21 1.90037 0.00005 0.00000 0.00160 0.00160 1.90197 A22 1.89938 0.00006 0.00000 0.00160 0.00160 1.90097 A23 1.51419 -0.00004 0.00000 -0.00211 -0.00210 1.51210 A24 1.51303 -0.00004 0.00000 -0.00203 -0.00202 1.51101 A25 0.90948 0.00040 0.00000 0.01269 0.01276 0.92224 A26 1.01374 0.00036 0.00000 0.01179 0.01181 1.02556 A27 1.01388 0.00035 0.00000 0.01188 0.01192 1.02580 A28 0.93945 0.00026 0.00000 0.00886 0.00886 0.94831 A29 2.08906 -0.00021 0.00000 -0.00504 -0.00523 2.08383 A30 2.08691 -0.00006 0.00000 -0.00554 -0.00570 2.08120 A31 1.44360 0.00000 0.00000 0.00400 0.00398 1.44758 A32 2.17374 0.00038 0.00000 0.01619 0.01628 2.19002 A33 1.99965 0.00003 0.00000 -0.00578 -0.00607 1.99358 A34 2.09816 0.00042 0.00000 0.02026 0.02032 2.11848 A35 1.41982 0.00015 0.00000 0.00914 0.00910 1.42892 A36 2.25868 0.00033 0.00000 0.01691 0.01697 2.27565 A37 1.48843 0.00004 0.00000 0.00488 0.00485 1.49328 A38 1.51907 -0.00004 0.00000 0.00608 0.00604 1.52511 A39 0.83247 0.00031 0.00000 0.01152 0.01159 0.84406 A40 0.82275 0.00040 0.00000 0.01175 0.01184 0.83460 A41 0.73324 0.00035 0.00000 0.01036 0.01042 0.74366 A42 0.82233 0.00040 0.00000 0.01177 0.01187 0.83420 A43 0.83228 0.00031 0.00000 0.01154 0.01161 0.84389 A44 1.44291 0.00001 0.00000 0.00408 0.00406 1.44696 A45 2.26027 0.00030 0.00000 0.01653 0.01660 2.27687 A46 0.73301 0.00035 0.00000 0.01038 0.01044 0.74345 A47 2.17358 0.00039 0.00000 0.01623 0.01633 2.18990 A48 1.52183 -0.00007 0.00000 0.00565 0.00561 1.52744 A49 1.41954 0.00014 0.00000 0.00901 0.00896 1.42850 A50 1.48931 0.00001 0.00000 0.00458 0.00455 1.49386 A51 2.09837 0.00042 0.00000 0.02010 0.02015 2.11852 A52 2.08625 -0.00005 0.00000 -0.00544 -0.00560 2.08065 A53 2.08873 -0.00020 0.00000 -0.00498 -0.00516 2.08357 A54 1.99949 0.00002 0.00000 -0.00577 -0.00605 1.99344 A55 0.90950 0.00040 0.00000 0.01269 0.01276 0.92226 A56 1.01417 0.00035 0.00000 0.01183 0.01187 1.02605 A57 1.69824 -0.00001 0.00000 -0.00397 -0.00394 1.69430 A58 1.90020 0.00006 0.00000 0.00155 0.00154 1.90174 A59 1.01363 0.00036 0.00000 0.01180 0.01183 1.02546 A60 1.69866 0.00000 0.00000 -0.00407 -0.00404 1.69462 A61 1.89943 0.00005 0.00000 0.00165 0.00165 1.90107 A62 0.93958 0.00026 0.00000 0.00884 0.00884 0.94842 A63 1.88771 -0.00003 0.00000 -0.00496 -0.00500 1.88271 A64 1.51400 -0.00004 0.00000 -0.00210 -0.00208 1.51192 A65 1.88806 -0.00004 0.00000 -0.00498 -0.00501 1.88305 A66 1.51300 -0.00004 0.00000 -0.00204 -0.00202 1.51098 A67 2.12414 -0.00010 0.00000 -0.00474 -0.00494 2.11920 A68 2.06112 0.00000 0.00000 -0.00057 -0.00060 2.06052 A69 2.06122 0.00000 0.00000 -0.00052 -0.00054 2.06068 A70 0.83273 0.00031 0.00000 0.01156 0.01164 0.84436 A71 0.82266 0.00040 0.00000 0.01174 0.01184 0.83450 A72 1.44338 0.00000 0.00000 0.00395 0.00393 1.44731 A73 2.25872 0.00033 0.00000 0.01682 0.01689 2.27560 A74 0.73316 0.00035 0.00000 0.01040 0.01046 0.74362 A75 2.09897 0.00041 0.00000 0.02071 0.02078 2.11974 A76 1.48815 0.00004 0.00000 0.00475 0.00472 1.49287 A77 2.17346 0.00039 0.00000 0.01611 0.01619 2.18965 A78 1.42076 0.00014 0.00000 0.00951 0.00948 1.43024 A79 1.51920 -0.00005 0.00000 0.00603 0.00600 1.52520 A80 2.08795 -0.00018 0.00000 -0.00505 -0.00527 2.08268 A81 2.08699 -0.00006 0.00000 -0.00562 -0.00578 2.08122 A82 2.00044 0.00000 0.00000 -0.00581 -0.00608 1.99436 D1 -3.12078 0.00008 0.00000 0.00124 0.00123 -3.11955 D2 -0.27262 -0.00030 0.00000 -0.02155 -0.02152 -0.29414 D3 -2.29627 -0.00036 0.00000 -0.02066 -0.02064 -2.31691 D4 -1.94986 -0.00023 0.00000 -0.01609 -0.01606 -1.96592 D5 0.52990 0.00059 0.00000 0.03873 0.03866 0.56856 D6 -2.90512 0.00021 0.00000 0.01595 0.01590 -2.88921 D7 1.35442 0.00015 0.00000 0.01684 0.01678 1.37120 D8 1.70082 0.00028 0.00000 0.02141 0.02137 1.72219 D9 -0.82405 0.00044 0.00000 0.02186 0.02184 -0.80221 D10 2.02411 0.00006 0.00000 -0.00093 -0.00092 2.02320 D11 0.00046 0.00000 0.00000 -0.00004 -0.00004 0.00043 D12 0.34687 0.00013 0.00000 0.00453 0.00455 0.35141 D13 -1.22307 0.00027 0.00000 0.01803 0.01800 -1.20507 D14 1.62510 -0.00011 0.00000 -0.00475 -0.00476 1.62034 D15 -0.39856 -0.00018 0.00000 -0.00386 -0.00388 -0.40243 D16 -0.05215 -0.00005 0.00000 0.00071 0.00071 -0.05144 D17 0.40929 -0.00009 0.00000 -0.00558 -0.00564 0.40365 D18 0.86484 -0.00007 0.00000 -0.00447 -0.00452 0.86032 D19 -0.00092 0.00000 0.00000 0.00009 0.00009 -0.00083 D20 2.14703 0.00002 0.00000 -0.00186 -0.00188 2.14515 D21 2.54840 -0.00004 0.00000 -0.00331 -0.00335 2.54504 D22 3.00395 -0.00002 0.00000 -0.00220 -0.00223 3.00171 D23 2.13819 0.00006 0.00000 0.00236 0.00237 2.14056 D24 -1.99705 0.00007 0.00000 0.00041 0.00041 -1.99664 D25 3.09872 0.00002 0.00000 0.00073 0.00073 3.09945 D26 -2.72892 0.00004 0.00000 0.00184 0.00185 -2.72707 D27 2.68851 0.00012 0.00000 0.00639 0.00645 2.69496 D28 -1.44673 0.00013 0.00000 0.00445 0.00449 -1.44224 D29 2.08237 -0.00013 0.00000 -0.00251 -0.00254 2.07983 D30 2.53792 -0.00011 0.00000 -0.00140 -0.00142 2.53650 D31 1.67217 -0.00003 0.00000 0.00315 0.00318 1.67535 D32 -2.46307 -0.00002 0.00000 0.00121 0.00122 -2.46186 D33 -0.52868 -0.00058 0.00000 -0.03841 -0.03833 -0.56702 D34 3.12045 -0.00007 0.00000 -0.00088 -0.00088 3.11957 D35 0.82434 -0.00044 0.00000 -0.02185 -0.02183 0.80251 D36 1.22554 -0.00027 0.00000 -0.01818 -0.01814 1.20740 D37 2.90630 -0.00020 0.00000 -0.01565 -0.01560 2.89070 D38 0.27225 0.00031 0.00000 0.02188 0.02185 0.29410 D39 -2.02386 -0.00006 0.00000 0.00091 0.00090 -2.02296 D40 -1.62266 0.00010 0.00000 0.00458 0.00459 -1.61807 D41 -1.35258 -0.00014 0.00000 -0.01660 -0.01654 -1.36912 D42 2.29655 0.00037 0.00000 0.02093 0.02092 2.31747 D43 0.00044 0.00000 0.00000 -0.00004 -0.00004 0.00040 D44 0.40164 0.00017 0.00000 0.00364 0.00365 0.40529 D45 -1.69828 -0.00028 0.00000 -0.02123 -0.02118 -1.71946 D46 1.95085 0.00024 0.00000 0.01630 0.01628 1.96712 D47 -0.34526 -0.00014 0.00000 -0.00467 -0.00468 -0.34994 D48 0.05594 0.00003 0.00000 -0.00100 -0.00099 0.05495 D49 2.68859 0.00012 0.00000 0.00647 0.00652 2.69512 D50 1.67178 -0.00003 0.00000 0.00334 0.00336 1.67514 D51 -0.00087 0.00000 0.00000 0.00009 0.00008 -0.00079 D52 2.13810 0.00005 0.00000 0.00258 0.00259 2.14070 D53 -1.44684 0.00013 0.00000 0.00442 0.00446 -1.44238 D54 -2.46365 -0.00001 0.00000 0.00129 0.00129 -2.46235 D55 2.14688 0.00002 0.00000 -0.00196 -0.00198 2.14490 D56 -1.99733 0.00007 0.00000 0.00053 0.00053 -1.99680 D57 3.09881 0.00002 0.00000 0.00080 0.00080 3.09960 D58 2.08200 -0.00013 0.00000 -0.00234 -0.00237 2.07963 D59 0.40934 -0.00010 0.00000 -0.00559 -0.00564 0.40370 D60 2.54832 -0.00005 0.00000 -0.00309 -0.00313 2.54518 D61 -2.72869 0.00004 0.00000 0.00187 0.00188 -2.72681 D62 2.53768 -0.00011 0.00000 -0.00126 -0.00128 2.53640 D63 0.86503 -0.00008 0.00000 -0.00451 -0.00456 0.86047 D64 3.00400 -0.00003 0.00000 -0.00201 -0.00205 3.00195 D65 -1.67159 0.00003 0.00000 -0.00320 -0.00322 -1.67481 D66 -2.68822 -0.00011 0.00000 -0.00636 -0.00642 -2.69464 D67 -0.00092 0.00000 0.00000 0.00009 0.00009 -0.00083 D68 -2.14074 -0.00005 0.00000 -0.00215 -0.00216 -2.14291 D69 2.46364 0.00001 0.00000 -0.00128 -0.00130 2.46234 D70 1.44700 -0.00013 0.00000 -0.00445 -0.00449 1.44251 D71 -2.14888 -0.00001 0.00000 0.00200 0.00201 -2.14687 D72 1.99448 -0.00006 0.00000 -0.00024 -0.00024 1.99425 D73 -2.08000 0.00012 0.00000 0.00231 0.00234 -2.07766 D74 -3.09664 -0.00002 0.00000 -0.00085 -0.00085 -3.09749 D75 -0.40934 0.00010 0.00000 0.00559 0.00565 -0.40369 D76 -2.54916 0.00005 0.00000 0.00336 0.00340 -2.54576 D77 -2.53536 0.00010 0.00000 0.00119 0.00121 -2.53415 D78 2.73119 -0.00004 0.00000 -0.00198 -0.00198 2.72921 D79 -0.86469 0.00008 0.00000 0.00447 0.00452 -0.86017 D80 -3.00451 0.00003 0.00000 0.00223 0.00227 -3.00224 D81 0.93683 -0.00036 0.00000 -0.01234 -0.01249 0.92435 D82 -0.40933 0.00010 0.00000 0.00560 0.00565 -0.40368 D83 -0.86486 0.00008 0.00000 0.00452 0.00456 -0.86029 D84 -0.00087 0.00000 0.00000 0.00009 0.00008 -0.00079 D85 -2.14862 -0.00002 0.00000 0.00211 0.00212 -2.14650 D86 -2.54923 0.00006 0.00000 0.00317 0.00321 -2.54602 D87 -3.00475 0.00004 0.00000 0.00209 0.00212 -3.00263 D88 -2.14076 -0.00004 0.00000 -0.00235 -0.00236 -2.14312 D89 1.99467 -0.00006 0.00000 -0.00033 -0.00032 1.99435 D90 -2.07980 0.00013 0.00000 0.00218 0.00221 -2.07759 D91 -2.53533 0.00011 0.00000 0.00110 0.00113 -2.53420 D92 -1.67134 0.00003 0.00000 -0.00333 -0.00335 -1.67469 D93 2.46409 0.00001 0.00000 -0.00131 -0.00132 2.46278 D94 -3.09665 -0.00001 0.00000 -0.00094 -0.00094 -3.09759 D95 2.73102 -0.00003 0.00000 -0.00202 -0.00203 2.72899 D96 -2.68818 -0.00011 0.00000 -0.00645 -0.00651 -2.69469 D97 1.44725 -0.00013 0.00000 -0.00443 -0.00447 1.44278 D98 2.01893 0.00013 0.00000 0.00173 0.00178 2.02070 D99 2.01694 0.00014 0.00000 0.00188 0.00193 2.01887 D100 0.93534 -0.00037 0.00000 -0.01228 -0.01243 0.92292 D101 0.00044 0.00000 0.00000 -0.00004 -0.00004 0.00040 D102 0.34668 0.00013 0.00000 0.00456 0.00456 0.35125 D103 -0.82425 0.00044 0.00000 0.02186 0.02184 -0.80241 D104 2.02405 0.00006 0.00000 -0.00095 -0.00094 2.02310 D105 -0.39867 -0.00017 0.00000 -0.00382 -0.00384 -0.40251 D106 -0.05243 -0.00004 0.00000 0.00077 0.00076 -0.05167 D107 -1.22336 0.00027 0.00000 0.01807 0.01804 -1.20533 D108 1.62493 -0.00011 0.00000 -0.00473 -0.00474 1.62019 D109 -2.29691 -0.00035 0.00000 -0.02064 -0.02062 -2.31753 D110 -1.95066 -0.00022 0.00000 -0.01604 -0.01602 -1.96668 D111 -3.12160 0.00009 0.00000 0.00126 0.00125 -3.12034 D112 -0.27330 -0.00029 0.00000 -0.02155 -0.02153 -0.29483 D113 1.35478 0.00014 0.00000 0.01629 0.01624 1.37101 D114 1.70102 0.00027 0.00000 0.02088 0.02084 1.72186 D115 0.53009 0.00058 0.00000 0.03819 0.03811 0.56820 D116 -2.90480 0.00020 0.00000 0.01538 0.01533 -2.88947 D117 0.00046 0.00000 0.00000 -0.00004 -0.00004 0.00043 D118 0.40155 0.00017 0.00000 0.00369 0.00370 0.40525 D119 -1.35290 -0.00014 0.00000 -0.01697 -0.01692 -1.36982 D120 2.29650 0.00037 0.00000 0.02077 0.02075 2.31726 D121 -0.34544 -0.00013 0.00000 -0.00464 -0.00465 -0.35009 D122 0.05565 0.00004 0.00000 -0.00092 -0.00092 0.05473 D123 -1.69880 -0.00028 0.00000 -0.02158 -0.02153 -1.72033 D124 1.95060 0.00024 0.00000 0.01617 0.01614 1.96674 D125 0.82444 -0.00044 0.00000 -0.02191 -0.02189 0.80256 D126 1.22553 -0.00027 0.00000 -0.01818 -0.01815 1.20738 D127 -0.52892 -0.00059 0.00000 -0.03884 -0.03877 -0.56769 D128 3.12048 -0.00007 0.00000 -0.00110 -0.00110 3.11939 D129 -2.02383 -0.00006 0.00000 0.00091 0.00090 -2.02293 D130 -1.62275 0.00011 0.00000 0.00464 0.00464 -1.61811 D131 2.90599 -0.00021 0.00000 -0.01602 -0.01598 2.89001 D132 0.27220 0.00031 0.00000 0.02172 0.02169 0.29390 Item Value Threshold Converged? Maximum Force 0.001752 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049611 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.377213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016693 -1.209053 -0.244749 2 6 0 1.413533 -0.000788 0.304486 3 6 0 1.017817 1.207102 -0.245788 4 1 0 1.327785 -2.125772 0.223188 5 1 0 0.872768 -1.282133 -1.306587 6 1 0 1.779000 -0.000305 1.316198 7 1 0 0.872224 1.280255 -1.307405 8 1 0 1.329535 2.124225 0.221003 9 6 0 -1.018299 -1.207386 0.244777 10 6 0 -1.413473 0.001285 -0.304496 11 6 0 -1.016280 1.208809 0.245784 12 1 0 -1.331230 -2.123657 -0.222900 13 1 0 -0.874004 -1.281594 1.306503 14 1 0 -1.778861 0.001931 -1.316243 15 1 0 -0.871644 1.280836 1.307607 16 1 0 -1.326630 2.126280 -0.221196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385296 0.000000 3 C 2.416156 1.385060 0.000000 4 H 1.075229 2.128266 3.379951 0.000000 5 H 1.074037 2.128339 2.709728 1.805264 0.000000 6 H 2.116303 1.075699 2.115899 2.432257 3.056687 7 H 2.710491 2.128915 1.074049 3.761817 2.562388 8 H 3.380168 2.128310 1.075256 4.249998 3.761042 9 C 2.093043 2.715372 3.196275 2.519526 2.447131 10 C 2.715547 2.891855 2.714520 3.509604 2.806821 11 C 3.196820 2.714878 2.092653 4.076099 3.490437 12 H 2.519865 3.509761 4.075843 2.696175 2.596179 13 H 2.446708 2.806657 3.490301 2.595011 3.143159 14 H 3.229505 3.580244 3.227959 4.067950 2.946192 15 H 3.489295 2.805503 2.447149 4.197432 4.055342 16 H 4.076293 3.508455 2.518318 5.032231 4.199131 6 7 8 9 10 6 H 0.000000 7 H 3.057020 0.000000 8 H 2.432097 1.804841 0.000000 9 C 3.229530 3.488797 4.075846 0.000000 10 C 3.580298 2.804640 3.508151 1.385189 0.000000 11 C 3.228209 2.446211 2.518223 2.416196 1.385167 12 H 4.068288 4.197377 5.032019 1.075267 2.128097 13 H 2.946222 4.055231 4.199226 1.074053 2.128878 14 H 4.425847 2.943202 4.065634 2.116054 1.075705 15 H 2.944030 3.143146 2.595613 2.709680 2.128311 16 H 4.065819 2.594334 2.692723 3.380167 2.128400 11 12 13 14 15 11 C 0.000000 12 H 3.379968 0.000000 13 H 2.710623 1.804771 0.000000 14 H 2.116132 2.431851 3.056960 0.000000 15 H 1.074046 3.760883 2.562432 3.056670 0.000000 16 H 1.075240 4.249939 3.761960 2.432385 1.805278 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 -1.016613 1.207209 -0.254095 2 6 0 -1.416282 -0.001754 0.291539 3 6 0 -1.013374 -1.208944 -0.255039 4 1 0 -1.333624 2.123379 0.210937 5 1 0 -0.863115 1.280520 -1.314576 6 1 0 -1.790985 -0.002869 1.299867 7 1 0 -0.857946 -1.281862 -1.315278 8 1 0 -1.327695 -2.126614 0.208920 9 6 0 1.013816 1.209223 0.254022 10 6 0 1.416175 0.001252 -0.291562 11 6 0 1.016142 -1.206972 0.255115 12 1 0 1.329359 2.126044 -0.210813 13 1 0 0.859683 1.283200 1.314381 14 1 0 1.790801 0.001237 -1.299925 15 1 0 0.861931 -1.279231 1.315574 16 1 0 1.332403 -2.123894 -0.208968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5708787 3.8910804 2.4172955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1577780198 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) = -231.618526002 A.U. after 10 cycles Convg = 0.8911D-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 -0.004605117 0.000171220 0.001308868 2 6 0.001515904 -0.000113213 -0.000016488 3 6 -0.004675691 0.000163239 0.001318774 4 1 -0.000638131 -0.000246268 0.000126513 5 1 -0.000540037 0.000144473 0.000320787 6 1 0.000095469 -0.000014345 0.000180683 7 1 -0.000455935 -0.000271060 0.000317277 8 1 -0.000574741 0.000200698 0.000161143 9 6 0.004594014 -0.000070138 -0.001283095 10 6 -0.001530878 0.000021096 0.000011376 11 6 0.004611897 -0.000100306 -0.001319980 12 1 0.000674828 -0.000227034 -0.000177550 13 1 0.000507067 0.000270673 -0.000316394 14 1 -0.000093830 0.000003083 -0.000179099 15 1 0.000533289 -0.000148547 -0.000329804 16 1 0.000581892 0.000216429 -0.000123011 ------------------------------------------------------------------- Cartesian Forces: Max 0.004675691 RMS 0.001447385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001010200 RMS 0.000225796 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 --- -0.02309 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02448 0.03288 0.03755 0.03777 0.03980 Eigenvalues --- 0.04177 0.04186 0.04440 0.04923 0.04937 Eigenvalues --- 0.04962 0.05163 0.05708 0.05935 0.06160 Eigenvalues --- 0.06699 0.06711 0.06757 0.09538 0.10175 Eigenvalues --- 0.10207 0.10508 0.12579 0.24972 0.25113 Eigenvalues --- 0.25272 0.26419 0.27266 0.27782 0.28272 Eigenvalues --- 0.28458 0.31915 0.32486 0.32736 0.33256 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R17 R4 R25 R6 R19 1 0.31298 -0.31280 0.23689 -0.23687 0.23639 R20 R24 R7 R18 R21 1 -0.23627 0.16392 -0.16360 0.16090 -0.16051 RFO step: Lambda0=5.871293226D-10 Lambda=-1.33144716D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00870607 RMS(Int)= 0.00009999 Iteration 2 RMS(Cart)= 0.00007038 RMS(Int)= 0.00006641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61783 0.00037 0.00000 0.00473 0.00465 2.62248 R2 2.03189 0.00037 0.00000 0.00085 0.00074 2.03263 R3 2.02964 0.00013 0.00000 0.00079 0.00072 2.03036 R4 3.95528 -0.00101 0.00000 -0.09879 -0.09884 3.85644 R5 5.13164 -0.00028 0.00000 -0.06018 -0.06016 5.07148 R6 4.76185 -0.00076 0.00000 -0.07667 -0.07665 4.68521 R7 4.62361 -0.00076 0.00000 -0.06951 -0.06948 4.55413 R8 2.61738 0.00044 0.00000 0.00491 0.00482 2.62220 R9 2.03278 0.00020 0.00000 0.00043 0.00043 2.03321 R10 5.13131 -0.00027 0.00000 -0.06016 -0.06015 5.07116 R11 5.13038 -0.00027 0.00000 -0.05997 -0.05995 5.07042 R12 5.30381 -0.00031 0.00000 -0.04116 -0.04109 5.26272 R13 5.30163 -0.00028 0.00000 -0.03978 -0.03971 5.26192 R14 2.02966 0.00008 0.00000 0.00078 0.00071 2.03037 R15 2.03194 0.00034 0.00000 0.00079 0.00070 2.03264 R16 5.12970 -0.00026 0.00000 -0.05981 -0.05980 5.06990 R17 3.95454 -0.00101 0.00000 -0.09857 -0.09862 3.85592 R18 4.62444 -0.00076 0.00000 -0.06883 -0.06880 4.55564 R19 4.75893 -0.00075 0.00000 -0.07585 -0.07582 4.68311 R20 4.76121 -0.00077 0.00000 -0.07651 -0.07648 4.68473 R21 4.62441 -0.00076 0.00000 -0.06894 -0.06891 4.55550 R22 5.30412 -0.00029 0.00000 -0.04011 -0.04005 5.26408 R23 5.30000 -0.00030 0.00000 -0.04027 -0.04021 5.25980 R24 4.62267 -0.00075 0.00000 -0.06897 -0.06895 4.55372 R25 4.75875 -0.00073 0.00000 -0.07554 -0.07552 4.68324 R26 2.61763 0.00042 0.00000 0.00481 0.00472 2.62235 R27 2.03196 0.00036 0.00000 0.00079 0.00069 2.03265 R28 2.02967 0.00009 0.00000 0.00078 0.00070 2.03037 R29 2.61759 0.00039 0.00000 0.00482 0.00474 2.62232 R30 2.03279 0.00020 0.00000 0.00042 0.00042 2.03321 R31 2.02965 0.00012 0.00000 0.00078 0.00071 2.03037 R32 2.03191 0.00036 0.00000 0.00083 0.00073 2.03264 A1 2.08082 -0.00007 0.00000 -0.00485 -0.00501 2.07581 A2 2.08255 -0.00003 0.00000 -0.00537 -0.00554 2.07701 A3 1.44681 0.00015 0.00000 0.00598 0.00597 1.45279 A4 2.18959 0.00034 0.00000 0.01819 0.01831 2.20790 A5 1.99436 0.00000 0.00000 -0.00560 -0.00579 1.98857 A6 2.27640 0.00007 0.00000 0.01426 0.01432 2.29072 A7 1.52714 -0.00014 0.00000 0.00282 0.00277 1.52992 A8 1.49310 -0.00006 0.00000 0.00339 0.00334 1.49644 A9 1.42934 -0.00003 0.00000 0.00686 0.00681 1.43615 A10 2.11911 0.00015 0.00000 0.01808 0.01817 2.13728 A11 0.83405 0.00022 0.00000 0.01190 0.01199 0.84604 A12 0.84414 0.00016 0.00000 0.01135 0.01144 0.85557 A13 0.74324 0.00023 0.00000 0.01121 0.01130 0.75454 A14 2.11914 -0.00020 0.00000 -0.00660 -0.00683 2.11232 A15 2.06078 0.00006 0.00000 -0.00018 -0.00021 2.06057 A16 1.69476 -0.00014 0.00000 -0.00597 -0.00596 1.68880 A17 1.88270 -0.00013 0.00000 -0.00685 -0.00689 1.87581 A18 2.06047 0.00005 0.00000 -0.00018 -0.00021 2.06026 A19 1.69402 -0.00013 0.00000 -0.00583 -0.00583 1.68819 A20 1.88279 -0.00014 0.00000 -0.00687 -0.00690 1.87588 A21 1.90197 0.00007 0.00000 0.00217 0.00217 1.90414 A22 1.90097 0.00008 0.00000 0.00229 0.00229 1.90326 A23 1.51210 0.00003 0.00000 -0.00142 -0.00141 1.51068 A24 1.51101 0.00003 0.00000 -0.00123 -0.00122 1.50978 A25 0.92224 0.00015 0.00000 0.01161 0.01166 0.93390 A26 1.02556 0.00015 0.00000 0.01095 0.01098 1.03653 A27 1.02580 0.00013 0.00000 0.01088 0.01091 1.03671 A28 0.94831 0.00011 0.00000 0.00808 0.00808 0.95639 A29 2.08383 -0.00010 0.00000 -0.00594 -0.00608 2.07774 A30 2.08120 -0.00007 0.00000 -0.00480 -0.00497 2.07623 A31 1.44758 0.00013 0.00000 0.00582 0.00582 1.45340 A32 2.19002 0.00032 0.00000 0.01804 0.01816 2.20818 A33 1.99358 0.00005 0.00000 -0.00516 -0.00538 1.98820 A34 2.11848 0.00018 0.00000 0.01784 0.01793 2.13641 A35 1.42892 0.00001 0.00000 0.00683 0.00678 1.43569 A36 2.27565 0.00009 0.00000 0.01469 0.01474 2.29040 A37 1.49328 -0.00005 0.00000 0.00365 0.00361 1.49689 A38 1.52511 -0.00011 0.00000 0.00341 0.00336 1.52847 A39 0.84406 0.00017 0.00000 0.01137 0.01145 0.85552 A40 0.83460 0.00021 0.00000 0.01176 0.01185 0.84645 A41 0.74366 0.00022 0.00000 0.01099 0.01108 0.75474 A42 0.83420 0.00021 0.00000 0.01184 0.01193 0.84613 A43 0.84389 0.00017 0.00000 0.01141 0.01150 0.85538 A44 1.44696 0.00014 0.00000 0.00596 0.00596 1.45292 A45 2.27687 0.00006 0.00000 0.01417 0.01422 2.29110 A46 0.74345 0.00022 0.00000 0.01105 0.01114 0.75459 A47 2.18990 0.00033 0.00000 0.01815 0.01827 2.20817 A48 1.52744 -0.00013 0.00000 0.00275 0.00270 1.53014 A49 1.42850 0.00000 0.00000 0.00669 0.00663 1.43514 A50 1.49386 -0.00007 0.00000 0.00323 0.00318 1.49704 A51 2.11852 0.00017 0.00000 0.01768 0.01776 2.13629 A52 2.08065 -0.00007 0.00000 -0.00465 -0.00482 2.07583 A53 2.08357 -0.00008 0.00000 -0.00584 -0.00598 2.07759 A54 1.99344 0.00005 0.00000 -0.00511 -0.00532 1.98812 A55 0.92226 0.00015 0.00000 0.01161 0.01165 0.93391 A56 1.02605 0.00013 0.00000 0.01081 0.01084 1.03688 A57 1.69430 -0.00014 0.00000 -0.00591 -0.00589 1.68841 A58 1.90174 0.00008 0.00000 0.00218 0.00218 1.90393 A59 1.02546 0.00015 0.00000 0.01098 0.01100 1.03646 A60 1.69462 -0.00013 0.00000 -0.00596 -0.00595 1.68867 A61 1.90107 0.00007 0.00000 0.00227 0.00227 1.90335 A62 0.94842 0.00011 0.00000 0.00804 0.00804 0.95646 A63 1.88271 -0.00013 0.00000 -0.00684 -0.00688 1.87582 A64 1.51192 0.00003 0.00000 -0.00136 -0.00135 1.51057 A65 1.88305 -0.00014 0.00000 -0.00698 -0.00701 1.87604 A66 1.51098 0.00004 0.00000 -0.00127 -0.00126 1.50972 A67 2.11920 -0.00020 0.00000 -0.00663 -0.00686 2.11234 A68 2.06052 0.00006 0.00000 -0.00016 -0.00019 2.06033 A69 2.06068 0.00005 0.00000 -0.00018 -0.00021 2.06047 A70 0.84436 0.00016 0.00000 0.01129 0.01138 0.85574 A71 0.83450 0.00021 0.00000 0.01179 0.01188 0.84638 A72 1.44731 0.00014 0.00000 0.00590 0.00588 1.45319 A73 2.27560 0.00008 0.00000 0.01453 0.01459 2.29019 A74 0.74362 0.00022 0.00000 0.01107 0.01116 0.75478 A75 2.11974 0.00015 0.00000 0.01797 0.01806 2.13780 A76 1.49287 -0.00004 0.00000 0.00360 0.00355 1.49642 A77 2.18965 0.00033 0.00000 0.01810 0.01821 2.20786 A78 1.43024 -0.00002 0.00000 0.00680 0.00675 1.43699 A79 1.52520 -0.00012 0.00000 0.00325 0.00321 1.52841 A80 2.08268 -0.00003 0.00000 -0.00542 -0.00560 2.07708 A81 2.08122 -0.00007 0.00000 -0.00492 -0.00508 2.07613 A82 1.99436 0.00000 0.00000 -0.00558 -0.00578 1.98858 D1 -3.11955 0.00020 0.00000 0.00442 0.00437 -3.11518 D2 -0.29414 -0.00013 0.00000 -0.02054 -0.02053 -0.31466 D3 -2.31691 -0.00015 0.00000 -0.01932 -0.01931 -2.33622 D4 -1.96592 -0.00012 0.00000 -0.01510 -0.01508 -1.98100 D5 0.56856 0.00041 0.00000 0.03776 0.03766 0.60622 D6 -2.88921 0.00008 0.00000 0.01280 0.01276 -2.87645 D7 1.37120 0.00005 0.00000 0.01402 0.01398 1.38518 D8 1.72219 0.00009 0.00000 0.01824 0.01821 1.74040 D9 -0.80221 0.00035 0.00000 0.02368 0.02362 -0.77859 D10 2.02320 0.00002 0.00000 -0.00128 -0.00128 2.02192 D11 0.00043 0.00000 0.00000 -0.00006 -0.00006 0.00037 D12 0.35141 0.00003 0.00000 0.00416 0.00417 0.35559 D13 -1.20507 0.00022 0.00000 0.01943 0.01937 -1.18570 D14 1.62034 -0.00011 0.00000 -0.00553 -0.00553 1.61481 D15 -0.40243 -0.00013 0.00000 -0.00430 -0.00431 -0.40675 D16 -0.05144 -0.00010 0.00000 -0.00009 -0.00008 -0.05153 D17 0.40365 -0.00005 0.00000 -0.00604 -0.00610 0.39755 D18 0.86032 -0.00004 0.00000 -0.00472 -0.00478 0.85554 D19 -0.00083 0.00000 0.00000 0.00012 0.00012 -0.00071 D20 2.14515 0.00002 0.00000 -0.00216 -0.00219 2.14296 D21 2.54504 0.00002 0.00000 -0.00143 -0.00145 2.54359 D22 3.00171 0.00003 0.00000 -0.00011 -0.00013 3.00158 D23 2.14056 0.00007 0.00000 0.00473 0.00477 2.14533 D24 -1.99664 0.00009 0.00000 0.00245 0.00246 -1.99419 D25 3.09945 0.00002 0.00000 0.00055 0.00058 3.10003 D26 -2.72707 0.00003 0.00000 0.00187 0.00191 -2.72516 D27 2.69496 0.00007 0.00000 0.00671 0.00681 2.70177 D28 -1.44224 0.00009 0.00000 0.00443 0.00450 -1.43774 D29 2.07983 -0.00012 0.00000 -0.00387 -0.00390 2.07594 D30 2.53650 -0.00011 0.00000 -0.00255 -0.00257 2.53393 D31 1.67535 -0.00007 0.00000 0.00229 0.00233 1.67768 D32 -2.46186 -0.00005 0.00000 0.00001 0.00002 -2.46184 D33 -0.56702 -0.00040 0.00000 -0.03757 -0.03747 -0.60448 D34 3.11957 -0.00019 0.00000 -0.00404 -0.00399 3.11558 D35 0.80251 -0.00035 0.00000 -0.02374 -0.02368 0.77883 D36 1.20740 -0.00024 0.00000 -0.01982 -0.01976 1.18764 D37 2.89070 -0.00007 0.00000 -0.01262 -0.01257 2.87813 D38 0.29410 0.00014 0.00000 0.02092 0.02090 0.31501 D39 -2.02296 -0.00002 0.00000 0.00122 0.00121 -2.02174 D40 -1.61807 0.00009 0.00000 0.00513 0.00513 -1.61293 D41 -1.36912 -0.00005 0.00000 -0.01389 -0.01384 -1.38297 D42 2.31747 0.00016 0.00000 0.01964 0.01963 2.33710 D43 0.00040 0.00000 0.00000 -0.00006 -0.00006 0.00035 D44 0.40529 0.00012 0.00000 0.00386 0.00386 0.40916 D45 -1.71946 -0.00010 0.00000 -0.01829 -0.01825 -1.73772 D46 1.96712 0.00012 0.00000 0.01524 0.01522 1.98235 D47 -0.34994 -0.00005 0.00000 -0.00446 -0.00447 -0.35441 D48 0.05495 0.00007 0.00000 -0.00055 -0.00055 0.05440 D49 2.69512 0.00007 0.00000 0.00679 0.00688 2.70200 D50 1.67514 -0.00006 0.00000 0.00261 0.00264 1.67778 D51 -0.00079 0.00000 0.00000 0.00012 0.00012 -0.00067 D52 2.14070 0.00006 0.00000 0.00496 0.00500 2.14569 D53 -1.44238 0.00009 0.00000 0.00453 0.00460 -1.43778 D54 -2.46235 -0.00003 0.00000 0.00035 0.00035 -2.46200 D55 2.14490 0.00003 0.00000 -0.00214 -0.00217 2.14273 D56 -1.99680 0.00009 0.00000 0.00270 0.00271 -1.99409 D57 3.09960 0.00001 0.00000 0.00062 0.00065 3.10025 D58 2.07963 -0.00011 0.00000 -0.00356 -0.00360 2.07603 D59 0.40370 -0.00005 0.00000 -0.00605 -0.00612 0.39758 D60 2.54518 0.00001 0.00000 -0.00121 -0.00124 2.54394 D61 -2.72681 0.00002 0.00000 0.00183 0.00187 -2.72494 D62 2.53640 -0.00011 0.00000 -0.00235 -0.00238 2.53402 D63 0.86047 -0.00005 0.00000 -0.00484 -0.00490 0.85557 D64 3.00195 0.00002 0.00000 0.00000 -0.00002 3.00194 D65 -1.67481 0.00007 0.00000 -0.00238 -0.00242 -1.67723 D66 -2.69464 -0.00006 0.00000 -0.00668 -0.00678 -2.70142 D67 -0.00083 0.00000 0.00000 0.00012 0.00012 -0.00071 D68 -2.14291 -0.00006 0.00000 -0.00441 -0.00446 -2.14737 D69 2.46234 0.00004 0.00000 -0.00011 -0.00012 2.46222 D70 1.44251 -0.00008 0.00000 -0.00441 -0.00447 1.43804 D71 -2.14687 -0.00002 0.00000 0.00240 0.00243 -2.14444 D72 1.99425 -0.00008 0.00000 -0.00214 -0.00216 1.99209 D73 -2.07766 0.00011 0.00000 0.00354 0.00357 -2.07410 D74 -3.09749 -0.00001 0.00000 -0.00076 -0.00079 -3.09828 D75 -0.40369 0.00005 0.00000 0.00604 0.00611 -0.39757 D76 -2.54576 -0.00001 0.00000 0.00151 0.00153 -2.54423 D77 -2.53415 0.00010 0.00000 0.00220 0.00222 -2.53193 D78 2.72921 -0.00003 0.00000 -0.00210 -0.00214 2.72707 D79 -0.86017 0.00004 0.00000 0.00470 0.00476 -0.85541 D80 -3.00224 -0.00002 0.00000 0.00016 0.00018 -3.00206 D81 0.92435 -0.00025 0.00000 -0.01307 -0.01319 0.91116 D82 -0.40368 0.00006 0.00000 0.00605 0.00612 -0.39756 D83 -0.86029 0.00005 0.00000 0.00483 0.00489 -0.85541 D84 -0.00079 0.00000 0.00000 0.00012 0.00012 -0.00067 D85 -2.14650 -0.00002 0.00000 0.00238 0.00240 -2.14410 D86 -2.54602 0.00000 0.00000 0.00134 0.00137 -2.54464 D87 -3.00263 -0.00001 0.00000 0.00012 0.00014 -3.00249 D88 -2.14312 -0.00005 0.00000 -0.00459 -0.00463 -2.14775 D89 1.99435 -0.00008 0.00000 -0.00233 -0.00235 1.99200 D90 -2.07759 0.00011 0.00000 0.00330 0.00333 -2.07426 D91 -2.53420 0.00010 0.00000 0.00208 0.00210 -2.53210 D92 -1.67469 0.00006 0.00000 -0.00263 -0.00267 -1.67736 D93 2.46278 0.00003 0.00000 -0.00038 -0.00038 2.46239 D94 -3.09759 -0.00001 0.00000 -0.00085 -0.00088 -3.09846 D95 2.72899 -0.00002 0.00000 -0.00208 -0.00211 2.72688 D96 -2.69469 -0.00006 0.00000 -0.00679 -0.00688 -2.70157 D97 1.44278 -0.00009 0.00000 -0.00453 -0.00460 1.43818 D98 2.02070 0.00013 0.00000 0.00327 0.00330 2.02401 D99 2.01887 0.00013 0.00000 0.00354 0.00356 2.02243 D100 0.92292 -0.00026 0.00000 -0.01293 -0.01305 0.90987 D101 0.00040 0.00000 0.00000 -0.00006 -0.00006 0.00035 D102 0.35125 0.00004 0.00000 0.00427 0.00428 0.35553 D103 -0.80241 0.00035 0.00000 0.02373 0.02367 -0.77874 D104 2.02310 0.00002 0.00000 -0.00128 -0.00128 2.02182 D105 -0.40251 -0.00012 0.00000 -0.00419 -0.00421 -0.40672 D106 -0.05167 -0.00008 0.00000 0.00013 0.00013 -0.05154 D107 -1.20533 0.00023 0.00000 0.01959 0.01953 -1.18580 D108 1.62019 -0.00010 0.00000 -0.00542 -0.00543 1.61476 D109 -2.31753 -0.00014 0.00000 -0.01926 -0.01926 -2.33679 D110 -1.96668 -0.00010 0.00000 -0.01494 -0.01492 -1.98161 D111 -3.12034 0.00021 0.00000 0.00452 0.00447 -3.11587 D112 -0.29483 -0.00012 0.00000 -0.02049 -0.02048 -0.31531 D113 1.37101 0.00005 0.00000 0.01350 0.01345 1.38446 D114 1.72186 0.00009 0.00000 0.01783 0.01779 1.73964 D115 0.56820 0.00040 0.00000 0.03729 0.03718 0.60538 D116 -2.88947 0.00007 0.00000 0.01228 0.01223 -2.87724 D117 0.00043 0.00000 0.00000 -0.00006 -0.00006 0.00037 D118 0.40525 0.00013 0.00000 0.00397 0.00398 0.40923 D119 -1.36982 -0.00005 0.00000 -0.01418 -0.01414 -1.38395 D120 2.31726 0.00016 0.00000 0.01945 0.01944 2.33670 D121 -0.35009 -0.00004 0.00000 -0.00434 -0.00435 -0.35444 D122 0.05473 0.00009 0.00000 -0.00031 -0.00031 0.05442 D123 -1.72033 -0.00009 0.00000 -0.01846 -0.01843 -1.73876 D124 1.96674 0.00012 0.00000 0.01517 0.01515 1.98189 D125 0.80256 -0.00035 0.00000 -0.02376 -0.02371 0.77885 D126 1.20738 -0.00023 0.00000 -0.01973 -0.01967 1.18771 D127 -0.56769 -0.00041 0.00000 -0.03789 -0.03778 -0.60547 D128 3.11939 -0.00019 0.00000 -0.00425 -0.00421 3.11518 D129 -2.02293 -0.00002 0.00000 0.00125 0.00124 -2.02169 D130 -1.61811 0.00011 0.00000 0.00528 0.00528 -1.61283 D131 2.89001 -0.00007 0.00000 -0.01287 -0.01283 2.87718 D132 0.29390 0.00014 0.00000 0.02076 0.02074 0.31464 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048390 0.001800 NO RMS Displacement 0.008706 0.001200 NO Predicted change in Energy=-7.033187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991086 -1.208820 -0.239285 2 6 0 1.403392 -0.000834 0.305358 3 6 0 0.992320 1.207054 -0.240068 4 1 0 1.310113 -2.125007 0.225244 5 1 0 0.858558 -1.282489 -1.302950 6 1 0 1.769562 -0.000493 1.317058 7 1 0 0.858094 1.280415 -1.303547 8 1 0 1.312333 2.123494 0.223294 9 6 0 -0.992764 -1.207258 0.239207 10 6 0 -1.403424 0.001248 -0.305357 11 6 0 -0.990822 1.208631 0.240192 12 1 0 -1.313471 -2.123021 -0.225024 13 1 0 -0.859502 -1.281562 1.302742 14 1 0 -1.769510 0.001882 -1.317090 15 1 0 -0.857670 1.281346 1.303851 16 1 0 -1.309359 2.125447 -0.223444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387755 0.000000 3 C 2.415875 1.387610 0.000000 4 H 1.075622 2.127729 3.379370 0.000000 5 H 1.074418 2.127472 2.710247 1.802530 0.000000 6 H 2.118557 1.075926 2.118234 2.432429 3.055795 7 H 2.710467 2.127798 1.074424 3.760109 2.562904 8 H 3.379570 2.127861 1.075627 4.248502 3.759794 9 C 2.040740 2.683543 3.162147 2.479053 2.410664 10 C 2.683712 2.872489 2.682876 3.487948 2.785630 11 C 3.162582 2.683153 2.040467 4.050638 3.465137 12 H 2.479304 3.488026 4.050469 2.661943 2.566345 13 H 2.409941 2.784911 3.464495 2.565080 3.121115 14 H 3.201305 3.563657 3.200020 4.048028 2.925158 15 H 3.464116 2.784488 2.410740 4.179225 4.039071 16 H 4.050881 3.487079 2.478195 5.012915 4.180816 6 7 8 9 10 6 H 0.000000 7 H 3.055989 0.000000 8 H 2.432426 1.802321 0.000000 9 C 3.201327 3.463277 4.050634 0.000000 10 C 3.563716 2.783364 3.486937 1.387688 0.000000 11 C 3.200209 2.409725 2.478262 2.415890 1.387674 12 H 4.048238 4.178789 5.012855 1.075632 2.127689 13 H 2.924607 4.038144 4.180488 1.074423 2.127777 14 H 4.411777 2.922180 4.046205 2.118352 1.075929 15 H 2.923292 3.121277 2.566267 2.710142 2.127451 16 H 4.046297 2.564870 2.659483 3.379527 2.127858 11 12 13 14 15 11 C 0.000000 12 H 3.379413 0.000000 13 H 2.710594 1.802279 0.000000 14 H 2.118426 2.432240 3.055955 0.000000 15 H 1.074423 3.759644 2.562910 3.055783 0.000000 16 H 1.075628 4.248470 3.760230 2.432556 1.802542 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 -0.990122 1.206442 -0.254980 2 6 0 -1.408106 -0.002563 0.283035 3 6 0 -0.985517 -1.209428 -0.255813 4 1 0 -1.318690 2.121833 0.204438 5 1 0 -0.840906 1.280484 -1.316406 6 1 0 -1.790286 -0.003838 1.288795 7 1 0 -0.834251 -1.282411 -1.317029 8 1 0 -1.310633 -2.126660 0.202400 9 6 0 0.985882 1.209639 0.254940 10 6 0 1.408047 0.002154 -0.283053 11 6 0 0.989751 -1.206248 0.255863 12 1 0 1.311707 2.126196 -0.204131 13 1 0 0.835578 1.283568 1.316226 14 1 0 1.790146 0.002455 -1.288848 15 1 0 0.839909 -1.279338 1.317273 16 1 0 1.317817 -2.122269 -0.202670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781268 4.0034195 2.4587372 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 231.3579004688 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) = -231.619204119 A.U. after 10 cycles Convg = 0.8827D-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 -0.001281071 0.000419616 0.000206045 2 6 0.001879659 -0.000055209 0.000485052 3 6 -0.001367477 -0.000231529 0.000207072 4 1 -0.000602668 -0.000289597 0.000178570 5 1 -0.000358226 0.000048057 0.000262265 6 1 0.000178419 -0.000016018 -0.000018971 7 1 -0.000266895 -0.000111818 0.000257813 8 1 -0.000557387 0.000260826 0.000206317 9 6 0.001314131 0.000293480 -0.000180253 10 6 -0.001887632 -0.000006511 -0.000488346 11 6 0.001295866 -0.000367438 -0.000221830 12 1 0.000623070 -0.000281462 -0.000213793 13 1 0.000296933 0.000113382 -0.000253823 14 1 -0.000178821 0.000004913 0.000020027 15 1 0.000353432 -0.000048012 -0.000268704 16 1 0.000558667 0.000267320 -0.000177441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001887632 RMS 0.000607524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000367367 RMS 0.000122420 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 --- -0.02295 0.00670 0.01746 0.01888 0.02041 Eigenvalues --- 0.02406 0.03251 0.03720 0.03734 0.04005 Eigenvalues --- 0.04165 0.04190 0.04434 0.04886 0.04947 Eigenvalues --- 0.04975 0.05182 0.05762 0.05968 0.06130 Eigenvalues --- 0.06777 0.06786 0.06797 0.09591 0.10197 Eigenvalues --- 0.10303 0.10553 0.12732 0.24797 0.24940 Eigenvalues --- 0.25072 0.26265 0.27028 0.27571 0.28035 Eigenvalues --- 0.28279 0.31762 0.32363 0.32539 0.33117 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R17 R4 R25 R6 R19 1 0.31378 -0.31342 0.23661 -0.23644 0.23611 R20 R24 R7 R18 R21 1 -0.23583 0.16394 -0.16346 0.16094 -0.16041 RFO step: Lambda0=6.018937033D-10 Lambda=-1.62007933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393982 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00001595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62248 0.00016 0.00000 0.00269 0.00269 2.62517 R2 2.03263 0.00023 0.00000 0.00043 0.00040 2.03303 R3 2.03036 -0.00001 0.00000 0.00001 -0.00001 2.03035 R4 3.85644 -0.00027 0.00000 -0.04094 -0.04096 3.81548 R5 5.07148 0.00016 0.00000 -0.02116 -0.02116 5.05032 R6 4.68521 -0.00030 0.00000 -0.03445 -0.03445 4.65076 R7 4.55413 -0.00035 0.00000 -0.03227 -0.03227 4.52186 R8 2.62220 0.00020 0.00000 0.00282 0.00282 2.62502 R9 2.03321 0.00004 0.00000 0.00012 0.00012 2.03332 R10 5.07116 0.00017 0.00000 -0.02101 -0.02101 5.05015 R11 5.07042 0.00016 0.00000 -0.02096 -0.02096 5.04947 R12 5.26272 -0.00005 0.00000 -0.01738 -0.01736 5.24536 R13 5.26192 -0.00004 0.00000 -0.01698 -0.01696 5.24496 R14 2.03037 -0.00004 0.00000 0.00001 -0.00001 2.03036 R15 2.03264 0.00021 0.00000 0.00040 0.00037 2.03301 R16 5.06990 0.00018 0.00000 -0.02071 -0.02071 5.04919 R17 3.85592 -0.00027 0.00000 -0.04074 -0.04076 3.81517 R18 4.55564 -0.00037 0.00000 -0.03236 -0.03236 4.52328 R19 4.68311 -0.00030 0.00000 -0.03383 -0.03383 4.64928 R20 4.68473 -0.00031 0.00000 -0.03440 -0.03439 4.65034 R21 4.55550 -0.00037 0.00000 -0.03243 -0.03242 4.52307 R22 5.26408 -0.00005 0.00000 -0.01730 -0.01728 5.24680 R23 5.25980 -0.00004 0.00000 -0.01670 -0.01668 5.24312 R24 4.55372 -0.00035 0.00000 -0.03193 -0.03193 4.52179 R25 4.68324 -0.00028 0.00000 -0.03361 -0.03360 4.64963 R26 2.62235 0.00019 0.00000 0.00277 0.00276 2.62512 R27 2.03265 0.00022 0.00000 0.00039 0.00037 2.03302 R28 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03036 R29 2.62232 0.00017 0.00000 0.00275 0.00275 2.62507 R30 2.03321 0.00004 0.00000 0.00011 0.00011 2.03332 R31 2.03037 -0.00001 0.00000 0.00000 -0.00001 2.03035 R32 2.03264 0.00022 0.00000 0.00042 0.00039 2.03303 A1 2.07581 -0.00007 0.00000 -0.00133 -0.00136 2.07446 A2 2.07701 0.00008 0.00000 -0.00226 -0.00228 2.07473 A3 1.45279 0.00020 0.00000 0.00454 0.00454 1.45733 A4 2.20790 0.00025 0.00000 0.00984 0.00987 2.21778 A5 1.98857 0.00001 0.00000 -0.00226 -0.00228 1.98630 A6 2.29072 -0.00011 0.00000 0.00383 0.00383 2.29455 A7 1.52992 -0.00018 0.00000 -0.00156 -0.00158 1.52834 A8 1.49644 -0.00012 0.00000 0.00018 0.00016 1.49660 A9 1.43615 -0.00012 0.00000 0.00105 0.00103 1.43718 A10 2.13728 -0.00004 0.00000 0.00587 0.00589 2.14316 A11 0.84604 0.00007 0.00000 0.00521 0.00523 0.85127 A12 0.85557 0.00005 0.00000 0.00466 0.00467 0.86025 A13 0.75454 0.00011 0.00000 0.00533 0.00536 0.75990 A14 2.11232 -0.00025 0.00000 -0.00459 -0.00465 2.10767 A15 2.06057 0.00009 0.00000 0.00030 0.00029 2.06086 A16 1.68880 -0.00020 0.00000 -0.00453 -0.00454 1.68427 A17 1.87581 -0.00016 0.00000 -0.00479 -0.00480 1.87101 A18 2.06026 0.00009 0.00000 0.00041 0.00041 2.06066 A19 1.68819 -0.00019 0.00000 -0.00436 -0.00436 1.68383 A20 1.87588 -0.00017 0.00000 -0.00482 -0.00483 1.87106 A21 1.90414 0.00008 0.00000 0.00167 0.00167 1.90581 A22 1.90326 0.00008 0.00000 0.00185 0.00185 1.90511 A23 1.51068 0.00009 0.00000 0.00030 0.00030 1.51099 A24 1.50978 0.00009 0.00000 0.00049 0.00049 1.51028 A25 0.93390 -0.00004 0.00000 0.00392 0.00391 0.93781 A26 1.03653 -0.00001 0.00000 0.00388 0.00388 1.04041 A27 1.03671 -0.00003 0.00000 0.00376 0.00376 1.04047 A28 0.95639 0.00000 0.00000 0.00285 0.00285 0.95924 A29 2.07774 0.00002 0.00000 -0.00277 -0.00279 2.07495 A30 2.07623 -0.00007 0.00000 -0.00135 -0.00138 2.07485 A31 1.45340 0.00019 0.00000 0.00435 0.00436 1.45776 A32 2.20818 0.00023 0.00000 0.00965 0.00968 2.21787 A33 1.98820 0.00005 0.00000 -0.00195 -0.00197 1.98623 A34 2.13641 -0.00001 0.00000 0.00604 0.00606 2.14247 A35 1.43569 -0.00008 0.00000 0.00131 0.00130 1.43699 A36 2.29040 -0.00010 0.00000 0.00413 0.00413 2.29453 A37 1.49689 -0.00012 0.00000 0.00029 0.00028 1.49717 A38 1.52847 -0.00016 0.00000 -0.00107 -0.00108 1.52739 A39 0.85552 0.00006 0.00000 0.00471 0.00473 0.86024 A40 0.84645 0.00006 0.00000 0.00508 0.00509 0.85154 A41 0.75474 0.00010 0.00000 0.00519 0.00522 0.75995 A42 0.84613 0.00006 0.00000 0.00516 0.00517 0.85130 A43 0.85538 0.00006 0.00000 0.00475 0.00477 0.86015 A44 1.45292 0.00019 0.00000 0.00447 0.00447 1.45739 A45 2.29110 -0.00012 0.00000 0.00377 0.00377 2.29487 A46 0.75459 0.00010 0.00000 0.00525 0.00528 0.75987 A47 2.20817 0.00023 0.00000 0.00974 0.00977 2.21794 A48 1.53014 -0.00017 0.00000 -0.00158 -0.00160 1.52855 A49 1.43514 -0.00009 0.00000 0.00127 0.00125 1.43639 A50 1.49704 -0.00013 0.00000 0.00000 -0.00001 1.49703 A51 2.13629 -0.00001 0.00000 0.00597 0.00599 2.14228 A52 2.07583 -0.00006 0.00000 -0.00123 -0.00126 2.07457 A53 2.07759 0.00003 0.00000 -0.00269 -0.00271 2.07488 A54 1.98812 0.00005 0.00000 -0.00190 -0.00192 1.98621 A55 0.93391 -0.00004 0.00000 0.00392 0.00391 0.93782 A56 1.03688 -0.00003 0.00000 0.00371 0.00371 1.04059 A57 1.68841 -0.00020 0.00000 -0.00446 -0.00446 1.68394 A58 1.90393 0.00008 0.00000 0.00174 0.00174 1.90567 A59 1.03646 -0.00001 0.00000 0.00390 0.00390 1.04035 A60 1.68867 -0.00019 0.00000 -0.00447 -0.00447 1.68420 A61 1.90335 0.00008 0.00000 0.00178 0.00178 1.90513 A62 0.95646 0.00000 0.00000 0.00283 0.00282 0.95929 A63 1.87582 -0.00017 0.00000 -0.00477 -0.00478 1.87104 A64 1.51057 0.00009 0.00000 0.00036 0.00037 1.51094 A65 1.87604 -0.00018 0.00000 -0.00490 -0.00491 1.87112 A66 1.50972 0.00009 0.00000 0.00045 0.00045 1.51017 A67 2.11234 -0.00025 0.00000 -0.00461 -0.00467 2.10767 A68 2.06033 0.00009 0.00000 0.00041 0.00040 2.06073 A69 2.06047 0.00009 0.00000 0.00031 0.00031 2.06078 A70 0.85574 0.00005 0.00000 0.00460 0.00462 0.86036 A71 0.84638 0.00007 0.00000 0.00511 0.00512 0.85150 A72 1.45319 0.00019 0.00000 0.00445 0.00446 1.45765 A73 2.29019 -0.00010 0.00000 0.00405 0.00405 2.29424 A74 0.75478 0.00010 0.00000 0.00521 0.00524 0.76002 A75 2.13780 -0.00004 0.00000 0.00575 0.00577 2.14357 A76 1.49642 -0.00011 0.00000 0.00033 0.00032 1.49675 A77 2.20786 0.00024 0.00000 0.00976 0.00979 2.21765 A78 1.43699 -0.00012 0.00000 0.00096 0.00095 1.43794 A79 1.52841 -0.00017 0.00000 -0.00119 -0.00120 1.52721 A80 2.07708 0.00008 0.00000 -0.00230 -0.00232 2.07476 A81 2.07613 -0.00007 0.00000 -0.00139 -0.00142 2.07471 A82 1.98858 0.00001 0.00000 -0.00226 -0.00228 1.98630 D1 -3.11518 0.00024 0.00000 0.00492 0.00488 -3.11029 D2 -0.31466 0.00004 0.00000 -0.00774 -0.00774 -0.32241 D3 -2.33622 0.00003 0.00000 -0.00713 -0.00713 -2.34335 D4 -1.98100 -0.00001 0.00000 -0.00572 -0.00572 -1.98672 D5 0.60622 0.00020 0.00000 0.01650 0.01647 0.62269 D6 -2.87645 -0.00001 0.00000 0.00385 0.00384 -2.87261 D7 1.38518 -0.00002 0.00000 0.00446 0.00446 1.38963 D8 1.74040 -0.00005 0.00000 0.00586 0.00586 1.74626 D9 -0.77859 0.00021 0.00000 0.01199 0.01196 -0.76663 D10 2.02192 0.00001 0.00000 -0.00067 -0.00067 2.02126 D11 0.00037 0.00000 0.00000 -0.00005 -0.00005 0.00031 D12 0.35559 -0.00004 0.00000 0.00135 0.00135 0.35694 D13 -1.18570 0.00012 0.00000 0.00976 0.00973 -1.17597 D14 1.61481 -0.00009 0.00000 -0.00290 -0.00290 1.61191 D15 -0.40675 -0.00010 0.00000 -0.00229 -0.00229 -0.40903 D16 -0.05153 -0.00013 0.00000 -0.00088 -0.00088 -0.05241 D17 0.39755 0.00000 0.00000 -0.00299 -0.00301 0.39454 D18 0.85554 0.00000 0.00000 -0.00238 -0.00240 0.85314 D19 -0.00071 0.00000 0.00000 0.00011 0.00011 -0.00060 D20 2.14296 0.00004 0.00000 -0.00108 -0.00109 2.14186 D21 2.54359 0.00005 0.00000 0.00118 0.00118 2.54477 D22 3.00158 0.00005 0.00000 0.00179 0.00179 3.00337 D23 2.14533 0.00005 0.00000 0.00428 0.00430 2.14963 D24 -1.99419 0.00009 0.00000 0.00309 0.00310 -1.99109 D25 3.10003 0.00001 0.00000 0.00016 0.00018 3.10021 D26 -2.72516 0.00001 0.00000 0.00077 0.00079 -2.72437 D27 2.70177 0.00001 0.00000 0.00327 0.00330 2.70508 D28 -1.43774 0.00005 0.00000 0.00208 0.00210 -1.43564 D29 2.07594 -0.00008 0.00000 -0.00254 -0.00254 2.07339 D30 2.53393 -0.00009 0.00000 -0.00193 -0.00193 2.53200 D31 1.67768 -0.00008 0.00000 0.00056 0.00058 1.67826 D32 -2.46184 -0.00005 0.00000 -0.00063 -0.00062 -2.46246 D33 -0.60448 -0.00020 0.00000 -0.01669 -0.01666 -0.62114 D34 3.11558 -0.00024 0.00000 -0.00475 -0.00472 3.11086 D35 0.77883 -0.00021 0.00000 -0.01206 -0.01203 0.76680 D36 1.18764 -0.00013 0.00000 -0.01014 -0.01011 1.17753 D37 2.87813 0.00000 0.00000 -0.00402 -0.00401 2.87412 D38 0.31501 -0.00003 0.00000 0.00793 0.00793 0.32294 D39 -2.02174 -0.00001 0.00000 0.00061 0.00062 -2.02113 D40 -1.61293 0.00008 0.00000 0.00254 0.00254 -1.61040 D41 -1.38297 0.00001 0.00000 -0.00468 -0.00468 -1.38764 D42 2.33710 -0.00002 0.00000 0.00726 0.00726 2.34436 D43 0.00035 0.00000 0.00000 -0.00005 -0.00005 0.00029 D44 0.40916 0.00008 0.00000 0.00187 0.00187 0.41102 D45 -1.73772 0.00004 0.00000 -0.00623 -0.00623 -1.74395 D46 1.98235 0.00000 0.00000 0.00571 0.00571 1.98805 D47 -0.35441 0.00003 0.00000 -0.00160 -0.00160 -0.35601 D48 0.05440 0.00011 0.00000 0.00032 0.00031 0.05472 D49 2.70200 0.00001 0.00000 0.00327 0.00331 2.70531 D50 1.67778 -0.00007 0.00000 0.00071 0.00072 1.67850 D51 -0.00067 0.00000 0.00000 0.00010 0.00010 -0.00057 D52 2.14569 0.00005 0.00000 0.00433 0.00434 2.15003 D53 -1.43778 0.00005 0.00000 0.00222 0.00224 -1.43554 D54 -2.46200 -0.00004 0.00000 -0.00035 -0.00035 -2.46235 D55 2.14273 0.00004 0.00000 -0.00095 -0.00097 2.14177 D56 -1.99409 0.00009 0.00000 0.00327 0.00327 -1.99082 D57 3.10025 0.00001 0.00000 0.00017 0.00018 3.10043 D58 2.07603 -0.00008 0.00000 -0.00240 -0.00241 2.07362 D59 0.39758 0.00000 0.00000 -0.00300 -0.00302 0.39456 D60 2.54394 0.00005 0.00000 0.00122 0.00121 2.54516 D61 -2.72494 0.00000 0.00000 0.00072 0.00073 -2.72421 D62 2.53402 -0.00008 0.00000 -0.00185 -0.00186 2.53217 D63 0.85557 -0.00001 0.00000 -0.00245 -0.00247 0.85310 D64 3.00194 0.00004 0.00000 0.00177 0.00177 3.00370 D65 -1.67723 0.00008 0.00000 -0.00065 -0.00066 -1.67790 D66 -2.70142 -0.00001 0.00000 -0.00326 -0.00330 -2.70472 D67 -0.00071 0.00000 0.00000 0.00011 0.00011 -0.00060 D68 -2.14737 -0.00005 0.00000 -0.00398 -0.00400 -2.15137 D69 2.46222 0.00005 0.00000 0.00055 0.00055 2.46277 D70 1.43804 -0.00004 0.00000 -0.00207 -0.00209 1.43595 D71 -2.14444 -0.00003 0.00000 0.00131 0.00132 -2.14312 D72 1.99209 -0.00008 0.00000 -0.00279 -0.00279 1.98930 D73 -2.07410 0.00008 0.00000 0.00224 0.00225 -2.07185 D74 -3.09828 -0.00001 0.00000 -0.00037 -0.00039 -3.09867 D75 -0.39757 0.00000 0.00000 0.00300 0.00302 -0.39456 D76 -2.54423 -0.00005 0.00000 -0.00109 -0.00109 -2.54532 D77 -2.53193 0.00008 0.00000 0.00160 0.00161 -2.53032 D78 2.72707 -0.00001 0.00000 -0.00101 -0.00103 2.72604 D79 -0.85541 0.00000 0.00000 0.00236 0.00238 -0.85303 D80 -3.00206 -0.00005 0.00000 -0.00173 -0.00173 -3.00379 D81 0.91116 -0.00013 0.00000 -0.00602 -0.00603 0.90513 D82 -0.39756 0.00001 0.00000 0.00300 0.00302 -0.39454 D83 -0.85541 0.00001 0.00000 0.00244 0.00245 -0.85296 D84 -0.00067 0.00000 0.00000 0.00010 0.00010 -0.00057 D85 -2.14410 -0.00004 0.00000 0.00117 0.00118 -2.14291 D86 -2.54464 -0.00004 0.00000 -0.00109 -0.00109 -2.54574 D87 -3.00249 -0.00004 0.00000 -0.00166 -0.00166 -3.00415 D88 -2.14775 -0.00004 0.00000 -0.00399 -0.00401 -2.15176 D89 1.99200 -0.00008 0.00000 -0.00292 -0.00293 1.98907 D90 -2.07426 0.00008 0.00000 0.00215 0.00216 -2.07210 D91 -2.53210 0.00008 0.00000 0.00158 0.00158 -2.53052 D92 -1.67736 0.00008 0.00000 -0.00075 -0.00076 -1.67813 D93 2.46239 0.00003 0.00000 0.00032 0.00032 2.46271 D94 -3.09846 -0.00001 0.00000 -0.00039 -0.00041 -3.09887 D95 2.72688 0.00000 0.00000 -0.00096 -0.00098 2.72590 D96 -2.70157 -0.00001 0.00000 -0.00329 -0.00333 -2.70490 D97 1.43818 -0.00005 0.00000 -0.00222 -0.00225 1.43594 D98 2.02401 0.00011 0.00000 0.00257 0.00257 2.02657 D99 2.02243 0.00011 0.00000 0.00281 0.00281 2.02524 D100 0.90987 -0.00013 0.00000 -0.00586 -0.00587 0.90400 D101 0.00035 0.00000 0.00000 -0.00005 -0.00005 0.00029 D102 0.35553 -0.00003 0.00000 0.00143 0.00143 0.35695 D103 -0.77874 0.00021 0.00000 0.01205 0.01202 -0.76672 D104 2.02182 0.00001 0.00000 -0.00066 -0.00066 2.02116 D105 -0.40672 -0.00009 0.00000 -0.00222 -0.00222 -0.40894 D106 -0.05154 -0.00012 0.00000 -0.00074 -0.00074 -0.05227 D107 -1.18580 0.00013 0.00000 0.00988 0.00985 -1.17595 D108 1.61476 -0.00008 0.00000 -0.00282 -0.00283 1.61194 D109 -2.33679 0.00004 0.00000 -0.00704 -0.00704 -2.34383 D110 -1.98161 0.00001 0.00000 -0.00556 -0.00556 -1.98717 D111 -3.11587 0.00025 0.00000 0.00506 0.00503 -3.11084 D112 -0.31531 0.00005 0.00000 -0.00765 -0.00765 -0.32296 D113 1.38446 -0.00002 0.00000 0.00439 0.00438 1.38885 D114 1.73964 -0.00005 0.00000 0.00587 0.00587 1.74551 D115 0.60538 0.00020 0.00000 0.01649 0.01646 0.62184 D116 -2.87724 -0.00001 0.00000 0.00378 0.00378 -2.87347 D117 0.00037 0.00000 0.00000 -0.00005 -0.00005 0.00031 D118 0.40923 0.00009 0.00000 0.00194 0.00193 0.41116 D119 -1.38395 0.00001 0.00000 -0.00460 -0.00460 -1.38855 D120 2.33670 -0.00002 0.00000 0.00720 0.00721 2.34390 D121 -0.35444 0.00003 0.00000 -0.00152 -0.00152 -0.35596 D122 0.05442 0.00013 0.00000 0.00047 0.00047 0.05489 D123 -1.73876 0.00005 0.00000 -0.00607 -0.00607 -1.74483 D124 1.98189 0.00001 0.00000 0.00574 0.00574 1.98763 D125 0.77885 -0.00021 0.00000 -0.01206 -0.01203 0.76682 D126 1.18771 -0.00012 0.00000 -0.01007 -0.01004 1.17767 D127 -0.60547 -0.00020 0.00000 -0.01661 -0.01658 -0.62205 D128 3.11518 -0.00023 0.00000 -0.00480 -0.00477 3.11041 D129 -2.02169 -0.00001 0.00000 0.00063 0.00063 -2.02105 D130 -1.61283 0.00009 0.00000 0.00262 0.00262 -1.61020 D131 2.87718 0.00001 0.00000 -0.00392 -0.00391 2.87326 D132 0.31464 -0.00003 0.00000 0.00789 0.00789 0.32254 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.019762 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-8.248741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980629 -1.208388 -0.236370 2 6 0 1.401376 -0.000828 0.306389 3 6 0 0.981954 1.206839 -0.236963 4 1 0 1.300726 -2.125290 0.226499 5 1 0 0.851211 -1.281866 -1.300426 6 1 0 1.768134 -0.000655 1.317941 7 1 0 0.851155 1.279724 -1.300899 8 1 0 1.303254 2.123855 0.224820 9 6 0 -0.982346 -1.206982 0.236239 10 6 0 -1.401466 0.001176 -0.306381 11 6 0 -0.980486 1.208247 0.237153 12 1 0 -1.303975 -2.123469 -0.226369 13 1 0 -0.852270 -1.280696 1.300203 14 1 0 -1.768143 0.001822 -1.317963 15 1 0 -0.850522 1.280878 1.301204 16 1 0 -1.300295 2.125664 -0.224896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389179 0.000000 3 C 2.415228 1.389103 0.000000 4 H 1.075834 2.128345 3.379275 0.000000 5 H 1.074413 2.127345 2.709558 1.801367 0.000000 6 H 2.120063 1.075987 2.119870 2.433884 3.055830 7 H 2.709370 2.127424 1.074421 3.758880 2.561591 8 H 3.379442 2.128511 1.075823 4.249146 3.758943 9 C 2.019067 2.672425 3.147844 2.460853 2.393507 10 C 2.672513 2.869044 2.671916 3.479606 2.776487 11 C 3.148066 2.672063 2.018900 4.039369 3.452524 12 H 2.461075 3.479707 4.039373 2.643778 2.550827 13 H 2.392865 2.775725 3.451824 2.549818 3.108877 14 H 3.192209 3.561513 3.191184 4.040782 2.917050 15 H 3.451622 2.775512 2.393618 4.169513 4.028899 16 H 4.039635 3.478973 2.460293 5.003966 4.170972 6 7 8 9 10 6 H 0.000000 7 H 3.055903 0.000000 8 H 2.434044 1.801324 0.000000 9 C 3.192248 3.450830 4.039625 0.000000 10 C 3.561572 2.774538 3.479002 1.389151 0.000000 11 C 3.191310 2.392827 2.460480 2.415229 1.389127 12 H 4.040927 4.169044 5.004096 1.075825 2.128385 13 H 2.916392 4.027796 4.170576 1.074418 2.127421 14 H 4.410584 2.914455 4.039391 2.119959 1.075989 15 H 2.915470 3.109123 2.551071 2.709424 2.127324 16 H 4.039410 2.549929 2.642104 3.379388 2.128456 11 12 13 14 15 11 C 0.000000 12 H 3.379323 0.000000 13 H 2.709493 1.801312 0.000000 14 H 2.119964 2.433905 3.055891 0.000000 15 H 1.074416 3.758814 2.561575 3.055822 0.000000 16 H 1.075835 4.249135 3.758981 2.434005 1.801372 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 -0.978226 1.206455 -0.255708 2 6 0 -1.407228 -0.001986 0.278561 3 6 0 -0.974715 -1.208770 -0.256428 4 1 0 -1.309258 2.122679 0.200768 5 1 0 -0.827906 1.280278 -1.316989 6 1 0 -1.793948 -0.002973 1.282651 7 1 0 -0.822725 -1.281308 -1.317567 8 1 0 -1.303267 -2.126463 0.198863 9 6 0 0.975002 1.208928 0.255686 10 6 0 1.407199 0.001654 -0.278576 11 6 0 0.977948 -1.206299 0.256463 12 1 0 1.303900 2.126093 -0.200423 13 1 0 0.823733 1.282297 1.316869 14 1 0 1.793840 0.001821 -1.282697 15 1 0 0.827080 -1.279276 1.317729 16 1 0 1.308677 -2.123039 -0.199199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829287 4.0466556 2.4745248 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 231.8264018046 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) = -231.619292108 A.U. after 10 cycles Convg = 0.4527D-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 0.000177225 0.000548653 -0.000211409 2 6 0.001273462 -0.000019289 0.000432717 3 6 0.000108872 -0.000486771 -0.000221373 4 1 -0.000429853 -0.000232003 0.000146607 5 1 -0.000090839 0.000004278 0.000104995 6 1 0.000227093 -0.000010762 -0.000105253 7 1 -0.000020429 -0.000016238 0.000105606 8 1 -0.000404777 0.000217657 0.000167710 9 6 -0.000137946 0.000525401 0.000239115 10 6 -0.001276233 -0.000019540 -0.000434638 11 6 -0.000162140 -0.000512517 0.000196834 12 1 0.000442504 -0.000232425 -0.000166947 13 1 0.000034839 0.000018041 -0.000101233 14 1 -0.000228639 0.000001222 0.000105972 15 1 0.000087791 -0.000002219 -0.000109662 16 1 0.000399069 0.000216511 -0.000149041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276233 RMS 0.000358721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212969 RMS 0.000081928 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02286 0.00740 0.01740 0.01892 0.02038 Eigenvalues --- 0.02391 0.03235 0.03704 0.03713 0.04012 Eigenvalues --- 0.04158 0.04191 0.04425 0.04871 0.04951 Eigenvalues --- 0.04974 0.05184 0.05787 0.05983 0.06116 Eigenvalues --- 0.06790 0.06810 0.06834 0.09616 0.10208 Eigenvalues --- 0.10344 0.10572 0.12775 0.24747 0.24877 Eigenvalues --- 0.25012 0.26201 0.26942 0.27502 0.27954 Eigenvalues --- 0.28209 0.31691 0.32322 0.32451 0.33061 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R17 R4 R25 R6 R19 1 0.31433 -0.31360 0.23651 -0.23604 0.23601 R20 R24 R7 R18 R21 1 -0.23543 0.16401 -0.16326 0.16101 -0.16022 RFO step: Lambda0=2.598230572D-10 Lambda=-1.70175970D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069922 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62517 -0.00005 0.00000 0.00029 0.00029 2.62546 R2 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R3 2.03035 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R4 3.81548 0.00007 0.00000 -0.00150 -0.00150 3.81398 R5 5.05032 0.00020 0.00000 0.00147 0.00147 5.05179 R6 4.65076 -0.00005 0.00000 -0.00347 -0.00347 4.64728 R7 4.52186 -0.00007 0.00000 -0.00277 -0.00278 4.51908 R8 2.62502 -0.00003 0.00000 0.00033 0.00033 2.62536 R9 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R10 5.05015 0.00021 0.00000 0.00154 0.00154 5.05169 R11 5.04947 0.00020 0.00000 0.00158 0.00158 5.05105 R12 5.24536 0.00004 0.00000 -0.00033 -0.00033 5.24503 R13 5.24496 0.00004 0.00000 -0.00048 -0.00048 5.24448 R14 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R15 2.03301 0.00011 0.00000 0.00013 0.00013 2.03314 R16 5.04919 0.00021 0.00000 0.00168 0.00168 5.05087 R17 3.81517 0.00007 0.00000 -0.00142 -0.00142 3.81375 R18 4.52328 -0.00009 0.00000 -0.00307 -0.00307 4.52021 R19 4.64928 -0.00005 0.00000 -0.00317 -0.00317 4.64611 R20 4.65034 -0.00006 0.00000 -0.00343 -0.00343 4.64691 R21 4.52307 -0.00009 0.00000 -0.00308 -0.00308 4.51999 R22 5.24680 0.00004 0.00000 -0.00066 -0.00066 5.24613 R23 5.24312 0.00005 0.00000 -0.00004 -0.00004 5.24308 R24 4.52179 -0.00007 0.00000 -0.00268 -0.00268 4.51910 R25 4.64963 -0.00004 0.00000 -0.00316 -0.00316 4.64647 R26 2.62512 -0.00004 0.00000 0.00031 0.00031 2.62543 R27 2.03302 0.00012 0.00000 0.00013 0.00013 2.03314 R28 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03019 R29 2.62507 -0.00004 0.00000 0.00031 0.00031 2.62538 R30 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R31 2.03035 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R32 2.03303 0.00011 0.00000 0.00012 0.00012 2.03316 A1 2.07446 -0.00005 0.00000 0.00047 0.00047 2.07493 A2 2.07473 0.00010 0.00000 0.00001 0.00001 2.07474 A3 1.45733 0.00017 0.00000 0.00165 0.00165 1.45897 A4 2.21778 0.00014 0.00000 0.00189 0.00189 2.21967 A5 1.98630 0.00000 0.00000 -0.00003 -0.00003 1.98627 A6 2.29455 -0.00016 0.00000 -0.00154 -0.00154 2.29301 A7 1.52834 -0.00014 0.00000 -0.00208 -0.00208 1.52626 A8 1.49660 -0.00010 0.00000 -0.00098 -0.00098 1.49563 A9 1.43718 -0.00010 0.00000 -0.00081 -0.00081 1.43636 A10 2.14316 -0.00008 0.00000 -0.00062 -0.00062 2.14254 A11 0.85127 -0.00002 0.00000 0.00030 0.00030 0.85157 A12 0.86025 -0.00002 0.00000 0.00003 0.00003 0.86028 A13 0.75990 0.00003 0.00000 0.00055 0.00055 0.76045 A14 2.10767 -0.00020 0.00000 -0.00147 -0.00147 2.10620 A15 2.06086 0.00008 0.00000 0.00040 0.00040 2.06127 A16 1.68427 -0.00017 0.00000 -0.00165 -0.00165 1.68262 A17 1.87101 -0.00014 0.00000 -0.00158 -0.00158 1.86943 A18 2.06066 0.00008 0.00000 0.00048 0.00048 2.06114 A19 1.68383 -0.00016 0.00000 -0.00157 -0.00157 1.68227 A20 1.87106 -0.00014 0.00000 -0.00158 -0.00159 1.86947 A21 1.90581 0.00006 0.00000 0.00076 0.00076 1.90657 A22 1.90511 0.00007 0.00000 0.00086 0.00086 1.90598 A23 1.51099 0.00008 0.00000 0.00081 0.00081 1.51179 A24 1.51028 0.00008 0.00000 0.00090 0.00090 1.51118 A25 0.93781 -0.00011 0.00000 -0.00062 -0.00062 0.93719 A26 1.04041 -0.00009 0.00000 -0.00049 -0.00049 1.03992 A27 1.04047 -0.00010 0.00000 -0.00053 -0.00053 1.03993 A28 0.95924 -0.00006 0.00000 -0.00043 -0.00043 0.95881 A29 2.07495 0.00007 0.00000 -0.00012 -0.00012 2.07484 A30 2.07485 -0.00005 0.00000 0.00041 0.00041 2.07526 A31 1.45776 0.00016 0.00000 0.00157 0.00157 1.45932 A32 2.21787 0.00013 0.00000 0.00181 0.00181 2.21968 A33 1.98623 0.00002 0.00000 0.00001 0.00001 1.98624 A34 2.14247 -0.00006 0.00000 -0.00040 -0.00040 2.14208 A35 1.43699 -0.00008 0.00000 -0.00062 -0.00062 1.43637 A36 2.29453 -0.00015 0.00000 -0.00146 -0.00146 2.29307 A37 1.49717 -0.00011 0.00000 -0.00099 -0.00099 1.49619 A38 1.52739 -0.00013 0.00000 -0.00189 -0.00189 1.52550 A39 0.86024 -0.00001 0.00000 0.00005 0.00005 0.86029 A40 0.85154 -0.00002 0.00000 0.00025 0.00025 0.85179 A41 0.75995 0.00003 0.00000 0.00053 0.00053 0.76048 A42 0.85130 -0.00002 0.00000 0.00029 0.00029 0.85159 A43 0.86015 -0.00001 0.00000 0.00007 0.00006 0.86022 A44 1.45739 0.00017 0.00000 0.00162 0.00162 1.45901 A45 2.29487 -0.00016 0.00000 -0.00159 -0.00159 2.29328 A46 0.75987 0.00003 0.00000 0.00056 0.00056 0.76042 A47 2.21794 0.00013 0.00000 0.00184 0.00184 2.21978 A48 1.52855 -0.00014 0.00000 -0.00210 -0.00210 1.52645 A49 1.43639 -0.00008 0.00000 -0.00060 -0.00060 1.43579 A50 1.49703 -0.00011 0.00000 -0.00107 -0.00107 1.49596 A51 2.14228 -0.00006 0.00000 -0.00039 -0.00039 2.14188 A52 2.07457 -0.00004 0.00000 0.00046 0.00046 2.07503 A53 2.07488 0.00007 0.00000 -0.00009 -0.00009 2.07479 A54 1.98621 0.00002 0.00000 0.00003 0.00003 1.98624 A55 0.93782 -0.00011 0.00000 -0.00062 -0.00062 0.93720 A56 1.04059 -0.00010 0.00000 -0.00056 -0.00056 1.04003 A57 1.68394 -0.00017 0.00000 -0.00161 -0.00161 1.68234 A58 1.90567 0.00007 0.00000 0.00080 0.00080 1.90647 A59 1.04035 -0.00009 0.00000 -0.00048 -0.00048 1.03987 A60 1.68420 -0.00016 0.00000 -0.00162 -0.00162 1.68258 A61 1.90513 0.00007 0.00000 0.00082 0.00083 1.90596 A62 0.95929 -0.00006 0.00000 -0.00044 -0.00044 0.95885 A63 1.87104 -0.00014 0.00000 -0.00157 -0.00157 1.86947 A64 1.51094 0.00008 0.00000 0.00083 0.00083 1.51176 A65 1.87112 -0.00014 0.00000 -0.00161 -0.00162 1.86951 A66 1.51017 0.00008 0.00000 0.00089 0.00089 1.51106 A67 2.10767 -0.00020 0.00000 -0.00147 -0.00148 2.10620 A68 2.06073 0.00008 0.00000 0.00047 0.00047 2.06121 A69 2.06078 0.00008 0.00000 0.00041 0.00041 2.06119 A70 0.86036 -0.00002 0.00000 0.00001 0.00000 0.86036 A71 0.85150 -0.00002 0.00000 0.00026 0.00026 0.85176 A72 1.45765 0.00017 0.00000 0.00160 0.00160 1.45925 A73 2.29424 -0.00015 0.00000 -0.00145 -0.00145 2.29279 A74 0.76002 0.00003 0.00000 0.00051 0.00051 0.76053 A75 2.14357 -0.00008 0.00000 -0.00068 -0.00068 2.14289 A76 1.49675 -0.00010 0.00000 -0.00092 -0.00092 1.49582 A77 2.21765 0.00014 0.00000 0.00187 0.00187 2.21952 A78 1.43794 -0.00010 0.00000 -0.00088 -0.00088 1.43707 A79 1.52721 -0.00013 0.00000 -0.00189 -0.00189 1.52532 A80 2.07476 0.00010 0.00000 0.00000 0.00000 2.07476 A81 2.07471 -0.00005 0.00000 0.00043 0.00043 2.07514 A82 1.98630 0.00000 0.00000 -0.00003 -0.00003 1.98626 D1 -3.11029 0.00018 0.00000 0.00242 0.00242 -3.10787 D2 -0.32241 0.00009 0.00000 0.00068 0.00068 -0.32173 D3 -2.34335 0.00009 0.00000 0.00056 0.00056 -2.34279 D4 -1.98672 0.00004 0.00000 0.00035 0.00035 -1.98637 D5 0.62269 0.00009 0.00000 0.00161 0.00161 0.62430 D6 -2.87261 0.00000 0.00000 -0.00014 -0.00014 -2.87275 D7 1.38963 0.00000 0.00000 -0.00026 -0.00026 1.38938 D8 1.74626 -0.00005 0.00000 -0.00046 -0.00046 1.74580 D9 -0.76663 0.00009 0.00000 0.00183 0.00183 -0.76480 D10 2.02126 0.00000 0.00000 0.00009 0.00009 2.02134 D11 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00028 D12 0.35694 -0.00005 0.00000 -0.00024 -0.00023 0.35670 D13 -1.17597 0.00004 0.00000 0.00138 0.00138 -1.17459 D14 1.61191 -0.00005 0.00000 -0.00037 -0.00037 1.61154 D15 -0.40903 -0.00005 0.00000 -0.00049 -0.00049 -0.40952 D16 -0.05241 -0.00010 0.00000 -0.00069 -0.00069 -0.05310 D17 0.39454 0.00002 0.00000 -0.00033 -0.00033 0.39421 D18 0.85314 0.00003 0.00000 -0.00025 -0.00025 0.85289 D19 -0.00060 0.00000 0.00000 0.00006 0.00006 -0.00054 D20 2.14186 0.00003 0.00000 0.00003 0.00003 2.14189 D21 2.54477 0.00006 0.00000 0.00127 0.00127 2.54604 D22 3.00337 0.00006 0.00000 0.00135 0.00135 3.00472 D23 2.14963 0.00003 0.00000 0.00166 0.00166 2.15129 D24 -1.99109 0.00007 0.00000 0.00163 0.00162 -1.98947 D25 3.10021 0.00001 0.00000 -0.00002 -0.00002 3.10019 D26 -2.72437 0.00002 0.00000 0.00006 0.00006 -2.72431 D27 2.70508 -0.00001 0.00000 0.00036 0.00036 2.70544 D28 -1.43564 0.00002 0.00000 0.00033 0.00033 -1.43531 D29 2.07339 -0.00005 0.00000 -0.00064 -0.00064 2.07275 D30 2.53200 -0.00004 0.00000 -0.00056 -0.00056 2.53143 D31 1.67826 -0.00007 0.00000 -0.00026 -0.00026 1.67800 D32 -2.46246 -0.00003 0.00000 -0.00029 -0.00029 -2.46275 D33 -0.62114 -0.00009 0.00000 -0.00188 -0.00188 -0.62302 D34 3.11086 -0.00018 0.00000 -0.00244 -0.00244 3.10843 D35 0.76680 -0.00009 0.00000 -0.00187 -0.00186 0.76493 D36 1.17753 -0.00005 0.00000 -0.00156 -0.00155 1.17597 D37 2.87412 -0.00001 0.00000 -0.00012 -0.00012 2.87400 D38 0.32294 -0.00009 0.00000 -0.00068 -0.00068 0.32226 D39 -2.02113 0.00000 0.00000 -0.00010 -0.00010 -2.02123 D40 -1.61040 0.00004 0.00000 0.00021 0.00021 -1.61019 D41 -1.38764 0.00000 0.00000 -0.00005 -0.00005 -1.38769 D42 2.34436 -0.00009 0.00000 -0.00060 -0.00060 2.34376 D43 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 D44 0.41102 0.00004 0.00000 0.00028 0.00028 0.41130 D45 -1.74395 0.00004 0.00000 0.00012 0.00012 -1.74383 D46 1.98805 -0.00005 0.00000 -0.00044 -0.00044 1.98761 D47 -0.35601 0.00004 0.00000 0.00013 0.00013 -0.35588 D48 0.05472 0.00009 0.00000 0.00044 0.00044 0.05516 D49 2.70531 -0.00001 0.00000 0.00033 0.00033 2.70564 D50 1.67850 -0.00006 0.00000 -0.00029 -0.00029 1.67821 D51 -0.00057 0.00000 0.00000 0.00006 0.00006 -0.00051 D52 2.15003 0.00003 0.00000 0.00159 0.00159 2.15162 D53 -1.43554 0.00003 0.00000 0.00037 0.00037 -1.43517 D54 -2.46235 -0.00003 0.00000 -0.00024 -0.00024 -2.46260 D55 2.14177 0.00004 0.00000 0.00010 0.00010 2.14187 D56 -1.99082 0.00007 0.00000 0.00163 0.00163 -1.98919 D57 3.10043 0.00001 0.00000 -0.00006 -0.00006 3.10037 D58 2.07362 -0.00004 0.00000 -0.00067 -0.00067 2.07295 D59 0.39456 0.00002 0.00000 -0.00033 -0.00033 0.39423 D60 2.54516 0.00005 0.00000 0.00120 0.00120 2.54636 D61 -2.72421 0.00001 0.00000 0.00002 0.00002 -2.72418 D62 2.53217 -0.00004 0.00000 -0.00059 -0.00059 2.53158 D63 0.85310 0.00002 0.00000 -0.00025 -0.00025 0.85286 D64 3.00370 0.00006 0.00000 0.00129 0.00128 3.00499 D65 -1.67790 0.00007 0.00000 0.00021 0.00021 -1.67768 D66 -2.70472 0.00001 0.00000 -0.00038 -0.00038 -2.70510 D67 -0.00060 0.00000 0.00000 0.00006 0.00006 -0.00054 D68 -2.15137 -0.00003 0.00000 -0.00148 -0.00148 -2.15285 D69 2.46277 0.00003 0.00000 0.00025 0.00025 2.46302 D70 1.43595 -0.00002 0.00000 -0.00034 -0.00034 1.43561 D71 -2.14312 -0.00003 0.00000 0.00010 0.00010 -2.14302 D72 1.98930 -0.00006 0.00000 -0.00144 -0.00144 1.98786 D73 -2.07185 0.00004 0.00000 0.00048 0.00048 -2.07137 D74 -3.09867 -0.00001 0.00000 -0.00011 -0.00011 -3.09878 D75 -0.39456 -0.00002 0.00000 0.00033 0.00033 -0.39423 D76 -2.54532 -0.00005 0.00000 -0.00121 -0.00121 -2.54653 D77 -2.53032 0.00004 0.00000 0.00039 0.00039 -2.52994 D78 2.72604 -0.00002 0.00000 -0.00021 -0.00021 2.72584 D79 -0.85303 -0.00003 0.00000 0.00023 0.00023 -0.85279 D80 -3.00379 -0.00006 0.00000 -0.00131 -0.00131 -3.00510 D81 0.90513 -0.00004 0.00000 -0.00066 -0.00066 0.90447 D82 -0.39454 -0.00002 0.00000 0.00033 0.00033 -0.39421 D83 -0.85296 -0.00002 0.00000 0.00023 0.00023 -0.85272 D84 -0.00057 0.00000 0.00000 0.00006 0.00006 -0.00051 D85 -2.14291 -0.00003 0.00000 0.00002 0.00002 -2.14289 D86 -2.54574 -0.00005 0.00000 -0.00113 -0.00113 -2.54687 D87 -3.00415 -0.00005 0.00000 -0.00123 -0.00123 -3.00538 D88 -2.15176 -0.00003 0.00000 -0.00141 -0.00141 -2.15317 D89 1.98907 -0.00006 0.00000 -0.00144 -0.00144 1.98763 D90 -2.07210 0.00004 0.00000 0.00052 0.00052 -2.07158 D91 -2.53052 0.00004 0.00000 0.00043 0.00043 -2.53009 D92 -1.67813 0.00006 0.00000 0.00025 0.00025 -1.67788 D93 2.46271 0.00003 0.00000 0.00022 0.00022 2.46293 D94 -3.09887 -0.00001 0.00000 -0.00008 -0.00008 -3.09895 D95 2.72590 -0.00001 0.00000 -0.00018 -0.00018 2.72572 D96 -2.70490 0.00001 0.00000 -0.00035 -0.00035 -2.70525 D97 1.43594 -0.00003 0.00000 -0.00039 -0.00039 1.43555 D98 2.02657 0.00007 0.00000 0.00091 0.00091 2.02749 D99 2.02524 0.00007 0.00000 0.00104 0.00104 2.02628 D100 0.90400 -0.00004 0.00000 -0.00055 -0.00055 0.90345 D101 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 D102 0.35695 -0.00005 0.00000 -0.00023 -0.00023 0.35673 D103 -0.76672 0.00009 0.00000 0.00186 0.00186 -0.76486 D104 2.02116 0.00000 0.00000 0.00009 0.00009 2.02126 D105 -0.40894 -0.00005 0.00000 -0.00049 -0.00049 -0.40943 D106 -0.05227 -0.00009 0.00000 -0.00069 -0.00069 -0.05297 D107 -1.17595 0.00004 0.00000 0.00139 0.00139 -1.17456 D108 1.61194 -0.00004 0.00000 -0.00037 -0.00037 1.61156 D109 -2.34383 0.00010 0.00000 0.00064 0.00064 -2.34319 D110 -1.98717 0.00005 0.00000 0.00044 0.00044 -1.98673 D111 -3.11084 0.00019 0.00000 0.00253 0.00252 -3.10832 D112 -0.32296 0.00010 0.00000 0.00076 0.00076 -0.32220 D113 1.38885 0.00000 0.00000 -0.00009 -0.00009 1.38876 D114 1.74551 -0.00004 0.00000 -0.00029 -0.00029 1.74522 D115 0.62184 0.00009 0.00000 0.00180 0.00180 0.62363 D116 -2.87347 0.00001 0.00000 0.00003 0.00003 -2.87343 D117 0.00031 0.00000 0.00000 -0.00003 -0.00003 0.00028 D118 0.41116 0.00005 0.00000 0.00027 0.00027 0.41143 D119 -1.38855 0.00000 0.00000 0.00016 0.00016 -1.38839 D120 2.34390 -0.00009 0.00000 -0.00055 -0.00055 2.34335 D121 -0.35596 0.00005 0.00000 0.00014 0.00014 -0.35583 D122 0.05489 0.00009 0.00000 0.00044 0.00044 0.05532 D123 -1.74483 0.00005 0.00000 0.00033 0.00033 -1.74450 D124 1.98763 -0.00004 0.00000 -0.00038 -0.00038 1.98724 D125 0.76682 -0.00009 0.00000 -0.00186 -0.00186 0.76496 D126 1.17767 -0.00004 0.00000 -0.00156 -0.00156 1.17611 D127 -0.62205 -0.00009 0.00000 -0.00167 -0.00167 -0.62371 D128 3.11041 -0.00018 0.00000 -0.00238 -0.00238 3.10803 D129 -2.02105 0.00000 0.00000 -0.00011 -0.00011 -2.02116 D130 -1.61020 0.00005 0.00000 0.00019 0.00019 -1.61001 D131 2.87326 0.00000 0.00000 0.00009 0.00009 2.87335 D132 0.32254 -0.00009 0.00000 -0.00063 -0.00063 0.32191 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003754 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-8.501406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980329 -1.207984 -0.235906 2 6 0 1.402732 -0.000820 0.306842 3 6 0 0.981690 1.206518 -0.236437 4 1 0 1.298805 -2.125603 0.226816 5 1 0 0.850278 -1.281196 -1.299817 6 1 0 1.769961 -0.000724 1.318189 7 1 0 0.850545 1.279142 -1.300262 8 1 0 1.301426 2.124181 0.225307 9 6 0 -0.982048 -1.206635 0.235788 10 6 0 -1.402838 0.001133 -0.306830 11 6 0 -0.980235 1.207867 0.236614 12 1 0 -1.301989 -2.123839 -0.226727 13 1 0 -0.851529 -1.280016 1.299635 14 1 0 -1.769990 0.001768 -1.318206 15 1 0 -0.849688 1.280303 1.300521 16 1 0 -1.298512 2.125938 -0.225346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389333 0.000000 3 C 2.414502 1.389278 0.000000 4 H 1.075901 2.128828 3.379082 0.000000 5 H 1.074328 2.127421 2.708647 1.801335 0.000000 6 H 2.120426 1.075955 2.120298 2.434788 3.056040 7 H 2.708411 2.127439 1.074336 3.758349 2.560338 8 H 3.379222 2.128976 1.075892 4.249785 3.758474 9 C 2.018272 2.673241 3.146835 2.459039 2.391875 10 C 2.673290 2.871903 2.672804 3.479462 2.776135 11 C 3.146970 2.672899 2.018150 4.038086 3.450628 12 H 2.459237 3.479572 4.038139 2.640044 2.548298 13 H 2.391397 2.775550 3.450082 2.547527 3.106976 14 H 3.193607 3.564682 3.192709 4.041077 2.917557 15 H 3.449802 2.775260 2.391992 4.167620 4.026527 16 H 4.038349 3.478944 2.458613 5.002610 4.168975 6 7 8 9 10 6 H 0.000000 7 H 3.056087 0.000000 8 H 2.434982 1.801317 0.000000 9 C 3.193645 3.449193 4.038403 0.000000 10 C 3.564736 2.774518 3.479015 1.389317 0.000000 11 C 3.192816 2.391407 2.458808 2.414502 1.389291 12 H 4.041195 4.167272 5.002777 1.075894 2.128872 13 H 2.917043 4.025644 4.168688 1.074332 2.127444 14 H 4.413823 2.915341 4.039884 2.120374 1.075956 15 H 2.916144 3.107228 2.548629 2.708511 2.127399 16 H 4.039891 2.547736 2.638706 3.379177 2.128925 11 12 13 14 15 11 C 0.000000 12 H 3.379123 0.000000 13 H 2.708531 1.801314 0.000000 14 H 2.120342 2.434863 3.056081 0.000000 15 H 1.074331 3.758357 2.560320 3.056033 0.000000 16 H 1.075901 4.249779 3.758442 2.434899 1.801337 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 -0.977153 1.206532 -0.255981 2 6 0 -1.408808 -0.001303 0.277924 3 6 0 -0.974866 -1.207969 -0.256628 4 1 0 -1.306458 2.123639 0.200129 5 1 0 -0.825367 1.280012 -1.316990 6 1 0 -1.796751 -0.002021 1.281507 7 1 0 -0.821767 -1.280324 -1.317534 8 1 0 -1.302645 -2.126144 0.198411 9 6 0 0.975111 1.208105 0.255961 10 6 0 1.408787 0.001009 -0.277936 11 6 0 0.976919 -1.206396 0.256661 12 1 0 1.303111 2.125821 -0.199845 13 1 0 0.822636 1.281218 1.316902 14 1 0 1.796656 0.000995 -1.281549 15 1 0 0.824634 -1.279101 1.317656 16 1 0 1.306009 -2.123956 -0.198692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851323 4.0452124 2.4743866 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 231.8285783000 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) = -231.619306298 A.U. after 8 cycles Convg = 0.6401D-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 0.000222066 0.000428257 -0.000168088 2 6 0.000761657 -0.000013726 0.000296236 3 6 0.000174976 -0.000395840 -0.000177366 4 1 -0.000326504 -0.000167281 0.000097642 5 1 -0.000014284 0.000007897 0.000037721 6 1 0.000213049 -0.000006416 -0.000095262 7 1 0.000036954 -0.000009829 0.000039803 8 1 -0.000311013 0.000156244 0.000116110 9 6 -0.000194723 0.000425546 0.000190858 10 6 -0.000763033 -0.000016347 -0.000297716 11 6 -0.000209902 -0.000400201 0.000155927 12 1 0.000338053 -0.000168040 -0.000112758 13 1 -0.000027398 0.000011768 -0.000035813 14 1 -0.000214766 -0.000001895 0.000095981 15 1 0.000012028 -0.000005215 -0.000041795 16 1 0.000302840 0.000155079 -0.000101479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763033 RMS 0.000249232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137549 RMS 0.000058055 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02284 0.01505 0.01740 0.01884 0.02042 Eigenvalues --- 0.02379 0.02680 0.03235 0.03704 0.03993 Eigenvalues --- 0.04123 0.04159 0.04191 0.04480 0.04950 Eigenvalues --- 0.04970 0.05180 0.05319 0.05790 0.05984 Eigenvalues --- 0.06119 0.06813 0.06840 0.09619 0.10186 Eigenvalues --- 0.10209 0.10574 0.11553 0.24758 0.24878 Eigenvalues --- 0.25023 0.25986 0.26947 0.27512 0.27780 Eigenvalues --- 0.28210 0.31683 0.32328 0.32436 0.33062 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R17 R4 R25 R19 R6 1 0.31544 -0.31258 0.23743 0.23694 -0.23490 R20 R24 R7 R18 R21 1 -0.23431 0.16496 -0.16223 0.16199 -0.15914 RFO step: Lambda0=2.447561338D-10 Lambda=-2.60529755D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146913 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00007 0.00000 0.00019 0.00019 2.62565 R2 2.03316 0.00008 0.00000 0.00015 0.00016 2.03331 R3 2.03019 -0.00003 0.00000 -0.00023 -0.00022 2.02996 R4 3.81398 0.00007 0.00000 -0.00077 -0.00077 3.81322 R5 5.05179 0.00013 0.00000 0.00410 0.00410 5.05589 R6 4.64728 -0.00003 0.00000 -0.00626 -0.00626 4.64102 R7 4.51908 -0.00002 0.00000 -0.00317 -0.00317 4.51591 R8 2.62536 -0.00005 0.00000 0.00027 0.00027 2.62562 R9 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R10 5.05169 0.00013 0.00000 0.00421 0.00422 5.05591 R11 5.05105 0.00013 0.00000 0.00439 0.00439 5.05544 R12 5.24503 0.00004 0.00000 0.00070 0.00070 5.24573 R13 5.24448 0.00003 0.00000 0.00036 0.00036 5.24484 R14 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02999 R15 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R16 5.05087 0.00014 0.00000 0.00456 0.00456 5.05543 R17 3.81375 0.00007 0.00000 -0.00061 -0.00061 3.81314 R18 4.52021 -0.00003 0.00000 -0.00392 -0.00393 4.51629 R19 4.64611 -0.00003 0.00000 -0.00549 -0.00550 4.64061 R20 4.64691 -0.00003 0.00000 -0.00606 -0.00607 4.64084 R21 4.51999 -0.00003 0.00000 -0.00393 -0.00393 4.51605 R22 5.24613 0.00003 0.00000 -0.00024 -0.00024 5.24590 R23 5.24308 0.00004 0.00000 0.00151 0.00152 5.24460 R24 4.51910 -0.00002 0.00000 -0.00300 -0.00300 4.51610 R25 4.64647 -0.00003 0.00000 -0.00558 -0.00559 4.64089 R26 2.62543 -0.00006 0.00000 0.00022 0.00022 2.62564 R27 2.03314 0.00008 0.00000 0.00016 0.00017 2.03331 R28 2.03019 -0.00004 0.00000 -0.00022 -0.00022 2.02998 R29 2.62538 -0.00006 0.00000 0.00024 0.00024 2.62562 R30 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R31 2.03019 -0.00003 0.00000 -0.00023 -0.00022 2.02997 R32 2.03316 0.00007 0.00000 0.00016 0.00016 2.03332 A1 2.07493 -0.00003 0.00000 0.00146 0.00147 2.07639 A2 2.07474 0.00007 0.00000 -0.00008 -0.00008 2.07465 A3 1.45897 0.00012 0.00000 0.00326 0.00326 1.46223 A4 2.21967 0.00009 0.00000 0.00349 0.00349 2.22316 A5 1.98627 0.00000 0.00000 0.00002 0.00001 1.98628 A6 2.29301 -0.00012 0.00000 -0.00398 -0.00399 2.28903 A7 1.52626 -0.00011 0.00000 -0.00500 -0.00500 1.52126 A8 1.49563 -0.00007 0.00000 -0.00232 -0.00232 1.49331 A9 1.43636 -0.00006 0.00000 -0.00134 -0.00133 1.43503 A10 2.14254 -0.00005 0.00000 -0.00135 -0.00135 2.14119 A11 0.85157 -0.00002 0.00000 0.00044 0.00044 0.85202 A12 0.86028 -0.00002 0.00000 -0.00031 -0.00032 0.85996 A13 0.76045 0.00002 0.00000 0.00085 0.00085 0.76130 A14 2.10620 -0.00014 0.00000 -0.00290 -0.00291 2.10329 A15 2.06127 0.00006 0.00000 0.00098 0.00098 2.06225 A16 1.68262 -0.00012 0.00000 -0.00325 -0.00325 1.67936 A17 1.86943 -0.00010 0.00000 -0.00317 -0.00318 1.86625 A18 2.06114 0.00006 0.00000 0.00110 0.00110 2.06224 A19 1.68227 -0.00012 0.00000 -0.00308 -0.00308 1.67918 A20 1.86947 -0.00010 0.00000 -0.00318 -0.00318 1.86629 A21 1.90657 0.00005 0.00000 0.00190 0.00191 1.90847 A22 1.90598 0.00005 0.00000 0.00215 0.00216 1.90813 A23 1.51179 0.00006 0.00000 0.00209 0.00209 1.51388 A24 1.51118 0.00006 0.00000 0.00232 0.00232 1.51350 A25 0.93719 -0.00009 0.00000 -0.00161 -0.00161 0.93558 A26 1.03992 -0.00007 0.00000 -0.00146 -0.00146 1.03846 A27 1.03993 -0.00008 0.00000 -0.00150 -0.00150 1.03843 A28 0.95881 -0.00006 0.00000 -0.00138 -0.00138 0.95743 A29 2.07484 0.00005 0.00000 -0.00022 -0.00022 2.07461 A30 2.07526 -0.00003 0.00000 0.00124 0.00125 2.07651 A31 1.45932 0.00011 0.00000 0.00308 0.00308 1.46240 A32 2.21968 0.00008 0.00000 0.00336 0.00336 2.22304 A33 1.98624 0.00001 0.00000 0.00001 0.00000 1.98624 A34 2.14208 -0.00004 0.00000 -0.00081 -0.00081 2.14127 A35 1.43637 -0.00005 0.00000 -0.00096 -0.00096 1.43541 A36 2.29307 -0.00012 0.00000 -0.00386 -0.00387 2.28920 A37 1.49619 -0.00008 0.00000 -0.00241 -0.00241 1.49378 A38 1.52550 -0.00010 0.00000 -0.00457 -0.00457 1.52093 A39 0.86029 -0.00001 0.00000 -0.00030 -0.00030 0.85999 A40 0.85179 -0.00002 0.00000 0.00033 0.00033 0.85212 A41 0.76048 0.00001 0.00000 0.00082 0.00082 0.76130 A42 0.85159 -0.00002 0.00000 0.00043 0.00043 0.85203 A43 0.86022 -0.00002 0.00000 -0.00026 -0.00026 0.85995 A44 1.45901 0.00012 0.00000 0.00321 0.00321 1.46223 A45 2.29328 -0.00012 0.00000 -0.00413 -0.00414 2.28914 A46 0.76042 0.00002 0.00000 0.00088 0.00088 0.76130 A47 2.21978 0.00009 0.00000 0.00339 0.00339 2.22318 A48 1.52645 -0.00010 0.00000 -0.00509 -0.00510 1.52135 A49 1.43579 -0.00005 0.00000 -0.00086 -0.00086 1.43493 A50 1.49596 -0.00008 0.00000 -0.00254 -0.00254 1.49343 A51 2.14188 -0.00004 0.00000 -0.00080 -0.00080 2.14108 A52 2.07503 -0.00003 0.00000 0.00137 0.00138 2.07641 A53 2.07479 0.00005 0.00000 -0.00016 -0.00016 2.07463 A54 1.98624 0.00001 0.00000 0.00004 0.00004 1.98627 A55 0.93720 -0.00009 0.00000 -0.00162 -0.00162 0.93559 A56 1.04003 -0.00008 0.00000 -0.00156 -0.00156 1.03847 A57 1.68234 -0.00012 0.00000 -0.00315 -0.00315 1.67919 A58 1.90647 0.00005 0.00000 0.00198 0.00198 1.90845 A59 1.03987 -0.00007 0.00000 -0.00143 -0.00144 1.03843 A60 1.68258 -0.00012 0.00000 -0.00321 -0.00321 1.67937 A61 1.90596 0.00005 0.00000 0.00210 0.00211 1.90806 A62 0.95885 -0.00006 0.00000 -0.00140 -0.00140 0.95745 A63 1.86947 -0.00010 0.00000 -0.00317 -0.00317 1.86630 A64 1.51176 0.00006 0.00000 0.00211 0.00211 1.51387 A65 1.86951 -0.00010 0.00000 -0.00323 -0.00323 1.86627 A66 1.51106 0.00006 0.00000 0.00234 0.00234 1.51341 A67 2.10620 -0.00014 0.00000 -0.00291 -0.00291 2.10329 A68 2.06121 0.00006 0.00000 0.00109 0.00109 2.06229 A69 2.06119 0.00006 0.00000 0.00100 0.00100 2.06219 A70 0.86036 -0.00002 0.00000 -0.00037 -0.00037 0.86000 A71 0.85176 -0.00002 0.00000 0.00034 0.00034 0.85210 A72 1.45925 0.00012 0.00000 0.00314 0.00315 1.46240 A73 2.29279 -0.00011 0.00000 -0.00376 -0.00377 2.28902 A74 0.76053 0.00001 0.00000 0.00076 0.00076 0.76129 A75 2.14289 -0.00005 0.00000 -0.00148 -0.00148 2.14141 A76 1.49582 -0.00007 0.00000 -0.00224 -0.00223 1.49359 A77 2.21952 0.00009 0.00000 0.00347 0.00348 2.22299 A78 1.43707 -0.00006 0.00000 -0.00152 -0.00152 1.43555 A79 1.52532 -0.00010 0.00000 -0.00452 -0.00453 1.52079 A80 2.07476 0.00006 0.00000 -0.00012 -0.00012 2.07463 A81 2.07514 -0.00003 0.00000 0.00135 0.00136 2.07650 A82 1.98626 0.00000 0.00000 0.00001 0.00000 1.98626 D1 -3.10787 0.00013 0.00000 0.00518 0.00517 -3.10270 D2 -0.32173 0.00008 0.00000 0.00283 0.00283 -0.31890 D3 -2.34279 0.00008 0.00000 0.00199 0.00198 -2.34081 D4 -1.98637 0.00004 0.00000 0.00152 0.00152 -1.98485 D5 0.62430 0.00006 0.00000 0.00264 0.00264 0.62694 D6 -2.87275 0.00001 0.00000 0.00030 0.00030 -2.87245 D7 1.38938 0.00001 0.00000 -0.00055 -0.00055 1.38883 D8 1.74580 -0.00003 0.00000 -0.00102 -0.00101 1.74479 D9 -0.76480 0.00005 0.00000 0.00309 0.00309 -0.76171 D10 2.02134 0.00001 0.00000 0.00075 0.00075 2.02209 D11 0.00028 0.00000 0.00000 -0.00010 -0.00010 0.00018 D12 0.35670 -0.00003 0.00000 -0.00056 -0.00056 0.35614 D13 -1.17459 0.00002 0.00000 0.00207 0.00206 -1.17253 D14 1.61154 -0.00003 0.00000 -0.00027 -0.00028 1.61127 D15 -0.40952 -0.00003 0.00000 -0.00112 -0.00112 -0.41064 D16 -0.05310 -0.00006 0.00000 -0.00159 -0.00159 -0.05468 D17 0.39421 0.00002 0.00000 -0.00046 -0.00047 0.39374 D18 0.85289 0.00003 0.00000 -0.00027 -0.00027 0.85262 D19 -0.00054 0.00000 0.00000 0.00019 0.00019 -0.00036 D20 2.14189 0.00003 0.00000 0.00047 0.00047 2.14236 D21 2.54604 0.00004 0.00000 0.00301 0.00300 2.54904 D22 3.00472 0.00005 0.00000 0.00320 0.00319 3.00791 D23 2.15129 0.00003 0.00000 0.00366 0.00365 2.15494 D24 -1.98947 0.00005 0.00000 0.00394 0.00394 -1.98553 D25 3.10019 0.00001 0.00000 -0.00014 -0.00014 3.10005 D26 -2.72431 0.00002 0.00000 0.00005 0.00005 -2.72426 D27 2.70544 -0.00001 0.00000 0.00050 0.00051 2.70595 D28 -1.43531 0.00002 0.00000 0.00079 0.00079 -1.43452 D29 2.07275 -0.00003 0.00000 -0.00129 -0.00129 2.07146 D30 2.53143 -0.00002 0.00000 -0.00110 -0.00109 2.53034 D31 1.67800 -0.00005 0.00000 -0.00064 -0.00063 1.67737 D32 -2.46275 -0.00002 0.00000 -0.00035 -0.00035 -2.46310 D33 -0.62302 -0.00006 0.00000 -0.00343 -0.00342 -0.62644 D34 3.10843 -0.00013 0.00000 -0.00530 -0.00530 3.10313 D35 0.76493 -0.00005 0.00000 -0.00316 -0.00316 0.76178 D36 1.17597 -0.00002 0.00000 -0.00253 -0.00252 1.17345 D37 2.87400 -0.00002 0.00000 -0.00106 -0.00106 2.87294 D38 0.32226 -0.00008 0.00000 -0.00294 -0.00293 0.31933 D39 -2.02123 -0.00001 0.00000 -0.00079 -0.00079 -2.02203 D40 -1.61019 0.00002 0.00000 -0.00016 -0.00016 -1.61035 D41 -1.38769 -0.00001 0.00000 -0.00036 -0.00035 -1.38804 D42 2.34376 -0.00007 0.00000 -0.00223 -0.00223 2.34153 D43 0.00026 0.00000 0.00000 -0.00009 -0.00009 0.00017 D44 0.41130 0.00003 0.00000 0.00054 0.00055 0.41185 D45 -1.74383 0.00002 0.00000 0.00003 0.00002 -1.74381 D46 1.98761 -0.00004 0.00000 -0.00185 -0.00185 1.98576 D47 -0.35588 0.00003 0.00000 0.00029 0.00029 -0.35559 D48 0.05516 0.00006 0.00000 0.00093 0.00092 0.05608 D49 2.70564 -0.00001 0.00000 0.00038 0.00038 2.70602 D50 1.67821 -0.00005 0.00000 -0.00079 -0.00079 1.67743 D51 -0.00051 0.00000 0.00000 0.00017 0.00017 -0.00034 D52 2.15162 0.00003 0.00000 0.00341 0.00341 2.15503 D53 -1.43517 0.00002 0.00000 0.00079 0.00079 -1.43439 D54 -2.46260 -0.00002 0.00000 -0.00038 -0.00038 -2.46298 D55 2.14187 0.00003 0.00000 0.00058 0.00058 2.14245 D56 -1.98919 0.00005 0.00000 0.00382 0.00381 -1.98537 D57 3.10037 0.00001 0.00000 -0.00027 -0.00027 3.10011 D58 2.07295 -0.00003 0.00000 -0.00143 -0.00143 2.07152 D59 0.39423 0.00002 0.00000 -0.00047 -0.00047 0.39376 D60 2.54636 0.00004 0.00000 0.00277 0.00276 2.54912 D61 -2.72418 0.00001 0.00000 -0.00004 -0.00004 -2.72422 D62 2.53158 -0.00002 0.00000 -0.00120 -0.00120 2.53038 D63 0.85286 0.00002 0.00000 -0.00024 -0.00024 0.85262 D64 3.00499 0.00005 0.00000 0.00300 0.00299 3.00798 D65 -1.67768 0.00005 0.00000 0.00052 0.00052 -1.67717 D66 -2.70510 0.00001 0.00000 -0.00058 -0.00058 -2.70568 D67 -0.00054 0.00000 0.00000 0.00019 0.00019 -0.00036 D68 -2.15285 -0.00002 0.00000 -0.00312 -0.00312 -2.15597 D69 2.46302 0.00002 0.00000 0.00024 0.00024 2.46326 D70 1.43561 -0.00002 0.00000 -0.00086 -0.00086 1.43475 D71 -2.14302 -0.00002 0.00000 -0.00009 -0.00009 -2.14311 D72 1.98786 -0.00005 0.00000 -0.00340 -0.00340 1.98446 D73 -2.07137 0.00003 0.00000 0.00081 0.00081 -2.07056 D74 -3.09878 -0.00001 0.00000 -0.00029 -0.00029 -3.09908 D75 -0.39423 -0.00002 0.00000 0.00047 0.00048 -0.39375 D76 -2.54653 -0.00004 0.00000 -0.00283 -0.00283 -2.54936 D77 -2.52994 0.00002 0.00000 0.00057 0.00057 -2.52936 D78 2.72584 -0.00002 0.00000 -0.00052 -0.00053 2.72531 D79 -0.85279 -0.00002 0.00000 0.00024 0.00024 -0.85255 D80 -3.00510 -0.00005 0.00000 -0.00307 -0.00306 -3.00816 D81 0.90447 -0.00003 0.00000 -0.00128 -0.00128 0.90319 D82 -0.39421 -0.00002 0.00000 0.00047 0.00047 -0.39374 D83 -0.85272 -0.00002 0.00000 0.00020 0.00020 -0.85252 D84 -0.00051 0.00000 0.00000 0.00017 0.00017 -0.00034 D85 -2.14289 -0.00003 0.00000 -0.00023 -0.00023 -2.14312 D86 -2.54687 -0.00004 0.00000 -0.00258 -0.00257 -2.54944 D87 -3.00538 -0.00005 0.00000 -0.00285 -0.00284 -3.00823 D88 -2.15317 -0.00002 0.00000 -0.00287 -0.00287 -2.15604 D89 1.98763 -0.00005 0.00000 -0.00328 -0.00327 1.98436 D90 -2.07158 0.00003 0.00000 0.00097 0.00097 -2.07060 D91 -2.53009 0.00002 0.00000 0.00070 0.00070 -2.52939 D92 -1.67788 0.00005 0.00000 0.00068 0.00068 -1.67720 D93 2.46293 0.00002 0.00000 0.00027 0.00027 2.46320 D94 -3.09895 -0.00001 0.00000 -0.00018 -0.00018 -3.09913 D95 2.72572 -0.00002 0.00000 -0.00045 -0.00045 2.72527 D96 -2.70525 0.00001 0.00000 -0.00047 -0.00048 -2.70573 D97 1.43555 -0.00002 0.00000 -0.00088 -0.00088 1.43467 D98 2.02749 0.00005 0.00000 0.00192 0.00192 2.02941 D99 2.02628 0.00005 0.00000 0.00232 0.00232 2.02861 D100 0.90345 -0.00003 0.00000 -0.00096 -0.00096 0.90249 D101 0.00026 0.00000 0.00000 -0.00009 -0.00009 0.00017 D102 0.35673 -0.00003 0.00000 -0.00058 -0.00058 0.35615 D103 -0.76486 0.00005 0.00000 0.00314 0.00313 -0.76173 D104 2.02126 0.00001 0.00000 0.00076 0.00077 2.02202 D105 -0.40943 -0.00003 0.00000 -0.00118 -0.00118 -0.41061 D106 -0.05297 -0.00006 0.00000 -0.00167 -0.00167 -0.05464 D107 -1.17456 0.00002 0.00000 0.00205 0.00204 -1.17252 D108 1.61156 -0.00002 0.00000 -0.00033 -0.00033 1.61123 D109 -2.34319 0.00008 0.00000 0.00224 0.00224 -2.34096 D110 -1.98673 0.00005 0.00000 0.00175 0.00175 -1.98498 D111 -3.10832 0.00013 0.00000 0.00547 0.00546 -3.10286 D112 -0.32220 0.00009 0.00000 0.00309 0.00309 -0.31911 D113 1.38876 0.00001 0.00000 -0.00006 -0.00006 1.38870 D114 1.74522 -0.00002 0.00000 -0.00055 -0.00055 1.74467 D115 0.62363 0.00006 0.00000 0.00317 0.00316 0.62679 D116 -2.87343 0.00002 0.00000 0.00080 0.00080 -2.87264 D117 0.00028 0.00000 0.00000 -0.00010 -0.00010 0.00018 D118 0.41143 0.00003 0.00000 0.00047 0.00047 0.41190 D119 -1.38839 -0.00001 0.00000 0.00021 0.00022 -1.38818 D120 2.34335 -0.00007 0.00000 -0.00203 -0.00203 2.34132 D121 -0.35583 0.00003 0.00000 0.00026 0.00026 -0.35557 D122 0.05532 0.00006 0.00000 0.00083 0.00083 0.05615 D123 -1.74450 0.00002 0.00000 0.00058 0.00057 -1.74393 D124 1.98724 -0.00004 0.00000 -0.00167 -0.00167 1.98557 D125 0.76496 -0.00005 0.00000 -0.00316 -0.00316 0.76180 D126 1.17611 -0.00002 0.00000 -0.00260 -0.00259 1.17352 D127 -0.62371 -0.00006 0.00000 -0.00285 -0.00285 -0.62656 D128 3.10803 -0.00012 0.00000 -0.00510 -0.00509 3.10294 D129 -2.02116 -0.00001 0.00000 -0.00081 -0.00081 -2.02197 D130 -1.61001 0.00002 0.00000 -0.00024 -0.00024 -1.61025 D131 2.87335 -0.00001 0.00000 -0.00050 -0.00050 2.87285 D132 0.32191 -0.00008 0.00000 -0.00274 -0.00274 0.31917 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008350 0.001800 NO RMS Displacement 0.001471 0.001200 NO Predicted change in Energy=-1.302918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980297 -1.207017 -0.235122 2 6 0 1.405660 -0.000823 0.307732 3 6 0 0.981748 1.205695 -0.235495 4 1 0 1.294734 -2.126297 0.227258 5 1 0 0.849053 -1.279437 -1.298822 6 1 0 1.774331 -0.000882 1.318476 7 1 0 0.850160 1.277763 -1.299189 8 1 0 1.297548 2.124817 0.226268 9 6 0 -0.982023 -1.205750 0.235076 10 6 0 -1.405795 0.001029 -0.307713 11 6 0 -0.980315 1.206958 0.235602 12 1 0 -1.297760 -2.124601 -0.227263 13 1 0 -0.850778 -1.278343 1.298772 14 1 0 -1.774408 0.001569 -1.318478 15 1 0 -0.848756 1.278835 1.299302 16 1 0 -1.294759 2.126516 -0.226222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389434 0.000000 3 C 2.412713 1.389419 0.000000 4 H 1.075984 2.129887 3.378502 0.000000 5 H 1.074210 2.127364 2.706317 1.801311 0.000000 6 H 2.121065 1.075881 2.121048 2.436834 3.056319 7 H 2.706161 2.127336 1.074222 3.757035 2.557200 8 H 3.378557 2.129947 1.075983 4.251115 3.757126 9 C 2.017867 2.675473 3.145298 2.455828 2.389793 10 C 2.675459 2.878030 2.675219 3.479162 2.776010 11 C 3.145291 2.675222 2.017826 4.035654 3.447203 12 H 2.455924 3.479243 4.035728 2.632036 2.543884 13 H 2.389718 2.775919 3.447110 2.543696 3.104339 14 H 3.197303 3.571750 3.196743 4.041874 2.919575 15 H 3.446643 2.775451 2.389915 4.163983 4.022134 16 H 4.035889 3.478928 2.455703 4.999754 4.164963 6 7 8 9 10 6 H 0.000000 7 H 3.056336 0.000000 8 H 2.436973 1.801298 0.000000 9 C 3.197335 3.446548 4.035987 0.000000 10 C 3.571792 2.775321 3.479033 1.389431 0.000000 11 C 3.196806 2.389819 2.455852 2.412708 1.389420 12 H 4.041934 4.163972 4.999887 1.075981 2.129895 13 H 2.919502 4.021973 4.164981 1.074218 2.127353 14 H 4.421208 2.918459 4.041205 2.121090 1.075882 15 H 2.918669 3.104589 2.544348 2.706197 2.127341 16 H 4.041191 2.544075 2.631502 3.378549 2.129944 11 12 13 14 15 11 C 0.000000 12 H 3.378506 0.000000 13 H 2.706257 1.801313 0.000000 14 H 2.121016 2.436914 3.056348 0.000000 15 H 1.074213 3.757045 2.557179 3.056307 0.000000 16 H 1.075985 4.251119 3.757098 2.436901 1.801307 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 -0.975704 1.206457 -0.256489 2 6 0 -1.412118 0.000002 0.276929 3 6 0 -0.975728 -1.206256 -0.256917 4 1 0 -1.300709 2.125542 0.198917 5 1 0 -0.821291 1.278978 -1.317067 6 1 0 -1.802787 -0.000178 1.279375 7 1 0 -0.820887 -1.278222 -1.317482 8 1 0 -1.301003 -2.125573 0.197827 9 6 0 0.975874 1.206332 0.256475 10 6 0 1.412114 -0.000186 -0.276935 11 6 0 0.975572 -1.206377 0.256942 12 1 0 1.301098 2.125379 -0.198846 13 1 0 0.821374 1.278824 1.317050 14 1 0 1.802726 -0.000488 -1.279404 15 1 0 0.820843 -1.278354 1.317513 16 1 0 1.300573 -2.125740 -0.197909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903268 4.0397249 2.4734494 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 231.8170648428 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) = -231.619320325 A.U. after 9 cycles Convg = 0.4341D-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 0.000187764 0.000087215 -0.000145821 2 6 -0.000145940 -0.000012368 0.000132846 3 6 0.000183687 -0.000081277 -0.000151329 4 1 -0.000062657 -0.000042886 0.000015063 5 1 0.000086915 0.000003281 -0.000051096 6 1 0.000133695 0.000000667 -0.000049082 7 1 0.000093267 -0.000000581 -0.000043647 8 1 -0.000067167 0.000037940 0.000027063 9 6 -0.000188369 0.000094695 0.000155808 10 6 0.000147011 -0.000001627 -0.000134128 11 6 -0.000178709 -0.000072833 0.000139207 12 1 0.000070102 -0.000044428 -0.000020165 13 1 -0.000094462 0.000002485 0.000046747 14 1 -0.000135565 -0.000007001 0.000049753 15 1 -0.000086239 0.000000282 0.000049093 16 1 0.000056667 0.000036436 -0.000020311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188369 RMS 0.000095664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054840 RMS 0.000015042 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02281 0.00893 0.01740 0.01826 0.02034 Eigenvalues --- 0.02057 0.02410 0.03237 0.03706 0.03940 Eigenvalues --- 0.04029 0.04157 0.04188 0.04491 0.04946 Eigenvalues --- 0.04963 0.05171 0.05242 0.05790 0.05983 Eigenvalues --- 0.06116 0.06819 0.06850 0.09626 0.10151 Eigenvalues --- 0.10211 0.10577 0.11440 0.24782 0.24885 Eigenvalues --- 0.25046 0.25910 0.26964 0.27542 0.27747 Eigenvalues --- 0.28219 0.31673 0.32342 0.32415 0.33065 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R17 R4 R25 R19 R6 1 0.31488 -0.31329 0.23701 0.23651 -0.23497 R20 R24 R7 R18 R21 1 -0.23439 0.16462 -0.16242 0.16167 -0.15923 RFO step: Lambda0=2.079565842D-10 Lambda=-2.58493801D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038192 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62565 -0.00002 0.00000 -0.00020 -0.00020 2.62545 R2 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R3 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 R4 3.81322 0.00004 0.00000 0.00392 0.00392 3.81713 R5 5.05589 0.00001 0.00000 0.00251 0.00251 5.05840 R6 4.64102 0.00001 0.00000 0.00206 0.00206 4.64309 R7 4.51591 0.00005 0.00000 0.00318 0.00318 4.51909 R8 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R9 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R10 5.05591 0.00001 0.00000 0.00252 0.00252 5.05843 R11 5.05544 0.00001 0.00000 0.00260 0.00260 5.05804 R12 5.24573 0.00002 0.00000 0.00190 0.00190 5.24762 R13 5.24484 0.00002 0.00000 0.00188 0.00188 5.24673 R14 2.02999 -0.00001 0.00000 0.00001 0.00001 2.02999 R15 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R16 5.05543 0.00001 0.00000 0.00261 0.00261 5.05804 R17 3.81314 0.00004 0.00000 0.00396 0.00396 3.81710 R18 4.51629 0.00005 0.00000 0.00305 0.00305 4.51933 R19 4.64061 0.00001 0.00000 0.00223 0.00223 4.64284 R20 4.64084 0.00001 0.00000 0.00213 0.00213 4.64297 R21 4.51605 0.00005 0.00000 0.00304 0.00304 4.51910 R22 5.24590 0.00002 0.00000 0.00169 0.00169 5.24759 R23 5.24460 0.00002 0.00000 0.00210 0.00210 5.24669 R24 4.51610 0.00005 0.00000 0.00319 0.00319 4.51929 R25 4.64089 0.00001 0.00000 0.00214 0.00214 4.64303 R26 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R27 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R28 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R29 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R30 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R31 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R32 2.03332 0.00002 0.00000 0.00000 0.00000 2.03332 A1 2.07639 0.00000 0.00000 0.00047 0.00047 2.07686 A2 2.07465 0.00000 0.00000 0.00014 0.00014 2.07480 A3 1.46223 0.00000 0.00000 0.00000 0.00000 1.46223 A4 2.22316 0.00000 0.00000 -0.00049 -0.00049 2.22267 A5 1.98628 0.00000 0.00000 0.00023 0.00023 1.98650 A6 2.28903 -0.00002 0.00000 -0.00114 -0.00114 2.28789 A7 1.52126 -0.00002 0.00000 -0.00089 -0.00089 1.52037 A8 1.49331 -0.00001 0.00000 -0.00045 -0.00045 1.49285 A9 1.43503 0.00001 0.00000 -0.00003 -0.00003 1.43500 A10 2.14119 0.00000 0.00000 -0.00058 -0.00058 2.14061 A11 0.85202 0.00000 0.00000 -0.00036 -0.00036 0.85166 A12 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A13 0.76130 0.00000 0.00000 -0.00039 -0.00039 0.76090 A14 2.10329 -0.00001 0.00000 -0.00002 -0.00002 2.10327 A15 2.06225 0.00001 0.00000 0.00023 0.00023 2.06248 A16 1.67936 0.00000 0.00000 0.00000 0.00000 1.67937 A17 1.86625 0.00000 0.00000 0.00002 0.00002 1.86627 A18 2.06224 0.00001 0.00000 0.00022 0.00022 2.06246 A19 1.67918 0.00000 0.00000 0.00004 0.00004 1.67922 A20 1.86629 -0.00001 0.00000 0.00003 0.00003 1.86632 A21 1.90847 0.00001 0.00000 0.00033 0.00033 1.90881 A22 1.90813 0.00001 0.00000 0.00038 0.00038 1.90851 A23 1.51388 0.00002 0.00000 0.00049 0.00049 1.51438 A24 1.51350 0.00001 0.00000 0.00054 0.00054 1.51404 A25 0.93558 -0.00001 0.00000 -0.00059 -0.00059 0.93499 A26 1.03846 -0.00002 0.00000 -0.00063 -0.00063 1.03782 A27 1.03843 -0.00002 0.00000 -0.00062 -0.00062 1.03781 A28 0.95743 -0.00002 0.00000 -0.00059 -0.00059 0.95684 A29 2.07461 0.00000 0.00000 0.00018 0.00018 2.07480 A30 2.07651 0.00000 0.00000 0.00042 0.00042 2.07693 A31 1.46240 0.00000 0.00000 -0.00004 -0.00004 1.46236 A32 2.22304 0.00000 0.00000 -0.00050 -0.00050 2.22254 A33 1.98624 0.00000 0.00000 0.00021 0.00020 1.98644 A34 2.14127 0.00001 0.00000 -0.00051 -0.00051 2.14076 A35 1.43541 0.00001 0.00000 -0.00002 -0.00002 1.43539 A36 2.28920 -0.00003 0.00000 -0.00118 -0.00118 2.28802 A37 1.49378 -0.00001 0.00000 -0.00053 -0.00053 1.49324 A38 1.52093 -0.00002 0.00000 -0.00084 -0.00084 1.52009 A39 0.85999 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A40 0.85212 0.00000 0.00000 -0.00038 -0.00038 0.85174 A41 0.76130 0.00000 0.00000 -0.00039 -0.00039 0.76091 A42 0.85203 0.00000 0.00000 -0.00036 -0.00036 0.85167 A43 0.85995 -0.00001 0.00000 -0.00052 -0.00052 0.85943 A44 1.46223 0.00001 0.00000 -0.00001 -0.00001 1.46222 A45 2.28914 -0.00003 0.00000 -0.00118 -0.00118 2.28795 A46 0.76130 0.00000 0.00000 -0.00038 -0.00038 0.76092 A47 2.22318 0.00000 0.00000 -0.00051 -0.00051 2.22267 A48 1.52135 -0.00003 0.00000 -0.00093 -0.00093 1.52042 A49 1.43493 0.00001 0.00000 0.00004 0.00004 1.43497 A50 1.49343 -0.00001 0.00000 -0.00050 -0.00050 1.49293 A51 2.14108 0.00001 0.00000 -0.00048 -0.00048 2.14060 A52 2.07641 0.00000 0.00000 0.00044 0.00043 2.07685 A53 2.07463 0.00000 0.00000 0.00018 0.00018 2.07481 A54 1.98627 0.00000 0.00000 0.00020 0.00020 1.98647 A55 0.93559 -0.00001 0.00000 -0.00060 -0.00060 0.93499 A56 1.03847 -0.00002 0.00000 -0.00063 -0.00063 1.03784 A57 1.67919 0.00000 0.00000 0.00004 0.00004 1.67923 A58 1.90845 0.00001 0.00000 0.00033 0.00033 1.90878 A59 1.03843 -0.00002 0.00000 -0.00063 -0.00063 1.03781 A60 1.67937 0.00000 0.00000 0.00000 0.00000 1.67938 A61 1.90806 0.00001 0.00000 0.00039 0.00039 1.90846 A62 0.95745 -0.00002 0.00000 -0.00059 -0.00059 0.95686 A63 1.86630 -0.00001 0.00000 0.00002 0.00002 1.86632 A64 1.51387 0.00001 0.00000 0.00048 0.00048 1.51435 A65 1.86627 -0.00001 0.00000 0.00002 0.00002 1.86630 A66 1.51341 0.00002 0.00000 0.00057 0.00057 1.51398 A67 2.10329 -0.00001 0.00000 -0.00002 -0.00002 2.10327 A68 2.06229 0.00001 0.00000 0.00021 0.00021 2.06250 A69 2.06219 0.00001 0.00000 0.00024 0.00024 2.06243 A70 0.86000 -0.00001 0.00000 -0.00053 -0.00053 0.85946 A71 0.85210 0.00000 0.00000 -0.00038 -0.00038 0.85172 A72 1.46240 0.00000 0.00000 -0.00004 -0.00004 1.46236 A73 2.28902 -0.00002 0.00000 -0.00112 -0.00112 2.28790 A74 0.76129 0.00000 0.00000 -0.00040 -0.00040 0.76089 A75 2.14141 0.00000 0.00000 -0.00061 -0.00061 2.14079 A76 1.49359 -0.00001 0.00000 -0.00048 -0.00048 1.49311 A77 2.22299 0.00000 0.00000 -0.00048 -0.00048 2.22251 A78 1.43555 0.00001 0.00000 -0.00010 -0.00010 1.43544 A79 1.52079 -0.00002 0.00000 -0.00080 -0.00080 1.52000 A80 2.07463 0.00000 0.00000 0.00014 0.00014 2.07477 A81 2.07650 0.00000 0.00000 0.00045 0.00045 2.07695 A82 1.98626 0.00000 0.00000 0.00023 0.00023 1.98649 D1 -3.10270 0.00001 0.00000 0.00034 0.00034 -3.10236 D2 -0.31890 0.00004 0.00000 0.00171 0.00171 -0.31719 D3 -2.34081 0.00002 0.00000 0.00117 0.00117 -2.33964 D4 -1.98485 0.00002 0.00000 0.00098 0.00098 -1.98388 D5 0.62694 0.00000 0.00000 -0.00127 -0.00127 0.62567 D6 -2.87245 0.00003 0.00000 0.00010 0.00010 -2.87234 D7 1.38883 0.00001 0.00000 -0.00044 -0.00044 1.38839 D8 1.74479 0.00001 0.00000 -0.00063 -0.00063 1.74415 D9 -0.76171 -0.00001 0.00000 -0.00086 -0.00086 -0.76257 D10 2.02209 0.00002 0.00000 0.00051 0.00051 2.02261 D11 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00016 D12 0.35614 0.00000 0.00000 -0.00022 -0.00022 0.35592 D13 -1.17253 -0.00002 0.00000 -0.00098 -0.00098 -1.17351 D14 1.61127 0.00001 0.00000 0.00039 0.00039 1.61166 D15 -0.41064 -0.00001 0.00000 -0.00015 -0.00015 -0.41079 D16 -0.05468 -0.00001 0.00000 -0.00035 -0.00035 -0.05503 D17 0.39374 0.00001 0.00000 0.00032 0.00032 0.39406 D18 0.85262 0.00001 0.00000 0.00030 0.00030 0.85292 D19 -0.00036 0.00000 0.00000 0.00005 0.00005 -0.00030 D20 2.14236 0.00002 0.00000 0.00045 0.00045 2.14282 D21 2.54904 0.00001 0.00000 0.00046 0.00046 2.54949 D22 3.00791 0.00001 0.00000 0.00044 0.00044 3.00835 D23 2.15494 0.00000 0.00000 0.00020 0.00020 2.15513 D24 -1.98553 0.00001 0.00000 0.00060 0.00060 -1.98493 D25 3.10005 0.00000 0.00000 -0.00014 -0.00014 3.09991 D26 -2.72426 0.00000 0.00000 -0.00015 -0.00015 -2.72442 D27 2.70595 -0.00001 0.00000 -0.00040 -0.00040 2.70555 D28 -1.43452 0.00001 0.00000 0.00000 0.00000 -1.43452 D29 2.07146 0.00000 0.00000 -0.00002 -0.00002 2.07144 D30 2.53034 0.00000 0.00000 -0.00003 -0.00003 2.53031 D31 1.67737 -0.00001 0.00000 -0.00028 -0.00028 1.67709 D32 -2.46310 0.00000 0.00000 0.00012 0.00012 -2.46298 D33 -0.62644 0.00000 0.00000 0.00109 0.00109 -0.62535 D34 3.10313 -0.00001 0.00000 -0.00044 -0.00044 3.10269 D35 0.76178 0.00001 0.00000 0.00084 0.00084 0.76262 D36 1.17345 0.00002 0.00000 0.00085 0.00085 1.17431 D37 2.87294 -0.00003 0.00000 -0.00028 -0.00028 2.87266 D38 0.31933 -0.00004 0.00000 -0.00182 -0.00182 0.31751 D39 -2.02203 -0.00002 0.00000 -0.00053 -0.00053 -2.02256 D40 -1.61035 -0.00001 0.00000 -0.00052 -0.00052 -1.61087 D41 -1.38804 -0.00001 0.00000 0.00022 0.00022 -1.38782 D42 2.34153 -0.00003 0.00000 -0.00131 -0.00131 2.34022 D43 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00015 D44 0.41185 0.00001 0.00000 -0.00002 -0.00002 0.41183 D45 -1.74381 -0.00001 0.00000 0.00040 0.00040 -1.74341 D46 1.98576 -0.00002 0.00000 -0.00114 -0.00114 1.98463 D47 -0.35559 0.00000 0.00000 0.00015 0.00015 -0.35544 D48 0.05608 0.00001 0.00000 0.00016 0.00016 0.05624 D49 2.70602 -0.00001 0.00000 -0.00044 -0.00044 2.70558 D50 1.67743 -0.00001 0.00000 -0.00033 -0.00033 1.67709 D51 -0.00034 0.00000 0.00000 0.00005 0.00005 -0.00028 D52 2.15503 0.00000 0.00000 0.00013 0.00013 2.15515 D53 -1.43439 0.00000 0.00000 -0.00006 -0.00006 -1.43444 D54 -2.46298 0.00000 0.00000 0.00005 0.00005 -2.46293 D55 2.14245 0.00001 0.00000 0.00043 0.00043 2.14288 D56 -1.98537 0.00001 0.00000 0.00051 0.00051 -1.98487 D57 3.10011 0.00000 0.00000 -0.00018 -0.00018 3.09993 D58 2.07152 0.00000 0.00000 -0.00007 -0.00007 2.07145 D59 0.39376 0.00001 0.00000 0.00031 0.00031 0.39407 D60 2.54912 0.00001 0.00000 0.00039 0.00039 2.54951 D61 -2.72422 0.00000 0.00000 -0.00017 -0.00017 -2.72439 D62 2.53038 0.00000 0.00000 -0.00007 -0.00007 2.53031 D63 0.85262 0.00001 0.00000 0.00032 0.00032 0.85293 D64 3.00798 0.00001 0.00000 0.00039 0.00039 3.00837 D65 -1.67717 0.00001 0.00000 0.00025 0.00025 -1.67692 D66 -2.70568 0.00001 0.00000 0.00036 0.00036 -2.70532 D67 -0.00036 0.00000 0.00000 0.00005 0.00005 -0.00030 D68 -2.15597 0.00000 0.00000 -0.00003 -0.00003 -2.15600 D69 2.46326 0.00000 0.00000 -0.00015 -0.00015 2.46312 D70 1.43475 -0.00001 0.00000 -0.00003 -0.00003 1.43472 D71 -2.14311 -0.00001 0.00000 -0.00034 -0.00034 -2.14345 D72 1.98446 -0.00001 0.00000 -0.00043 -0.00043 1.98404 D73 -2.07056 0.00000 0.00000 -0.00012 -0.00012 -2.07068 D74 -3.09908 0.00000 0.00000 -0.00001 -0.00001 -3.09908 D75 -0.39375 -0.00001 0.00000 -0.00031 -0.00031 -0.39407 D76 -2.54936 -0.00001 0.00000 -0.00040 -0.00040 -2.54976 D77 -2.52936 0.00000 0.00000 -0.00012 -0.00012 -2.52948 D78 2.72531 0.00000 0.00000 0.00000 0.00000 2.72530 D79 -0.85255 -0.00001 0.00000 -0.00031 -0.00031 -0.85286 D80 -3.00816 -0.00001 0.00000 -0.00040 -0.00040 -3.00856 D81 0.90319 -0.00001 0.00000 0.00019 0.00019 0.90338 D82 -0.39374 -0.00001 0.00000 -0.00032 -0.00032 -0.39406 D83 -0.85252 -0.00001 0.00000 -0.00033 -0.00033 -0.85286 D84 -0.00034 0.00000 0.00000 0.00005 0.00005 -0.00028 D85 -2.14312 -0.00001 0.00000 -0.00033 -0.00033 -2.14345 D86 -2.54944 -0.00001 0.00000 -0.00034 -0.00034 -2.54978 D87 -3.00823 -0.00001 0.00000 -0.00035 -0.00035 -3.00858 D88 -2.15604 0.00000 0.00000 0.00003 0.00003 -2.15600 D89 1.98436 -0.00001 0.00000 -0.00035 -0.00035 1.98402 D90 -2.07060 0.00000 0.00000 -0.00007 -0.00007 -2.07068 D91 -2.52939 0.00000 0.00000 -0.00009 -0.00009 -2.52948 D92 -1.67720 0.00001 0.00000 0.00029 0.00029 -1.67691 D93 2.46320 0.00000 0.00000 -0.00008 -0.00008 2.46312 D94 -3.09913 0.00000 0.00000 0.00003 0.00003 -3.09911 D95 2.72527 0.00000 0.00000 0.00001 0.00001 2.72528 D96 -2.70573 0.00001 0.00000 0.00040 0.00040 -2.70533 D97 1.43467 0.00000 0.00000 0.00002 0.00002 1.43469 D98 2.02941 0.00001 0.00000 0.00010 0.00010 2.02951 D99 2.02861 0.00001 0.00000 0.00022 0.00022 2.02883 D100 0.90249 -0.00001 0.00000 0.00030 0.00030 0.90279 D101 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00015 D102 0.35615 0.00000 0.00000 -0.00024 -0.00024 0.35591 D103 -0.76173 -0.00001 0.00000 -0.00085 -0.00085 -0.76258 D104 2.02202 0.00002 0.00000 0.00053 0.00053 2.02255 D105 -0.41061 -0.00001 0.00000 -0.00018 -0.00018 -0.41079 D106 -0.05464 -0.00001 0.00000 -0.00039 -0.00039 -0.05503 D107 -1.17252 -0.00002 0.00000 -0.00101 -0.00101 -1.17352 D108 1.61123 0.00001 0.00000 0.00037 0.00037 1.61161 D109 -2.34096 0.00003 0.00000 0.00124 0.00124 -2.33972 D110 -1.98498 0.00002 0.00000 0.00103 0.00103 -1.98396 D111 -3.10286 0.00001 0.00000 0.00041 0.00041 -3.10245 D112 -0.31911 0.00004 0.00000 0.00179 0.00179 -0.31732 D113 1.38870 0.00001 0.00000 -0.00032 -0.00032 1.38837 D114 1.74467 0.00001 0.00000 -0.00053 -0.00053 1.74414 D115 0.62679 0.00000 0.00000 -0.00115 -0.00115 0.62564 D116 -2.87264 0.00003 0.00000 0.00023 0.00023 -2.87241 D117 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00016 D118 0.41190 0.00001 0.00000 -0.00005 -0.00005 0.41185 D119 -1.38818 -0.00001 0.00000 0.00033 0.00033 -1.38784 D120 2.34132 -0.00002 0.00000 -0.00123 -0.00123 2.34009 D121 -0.35557 0.00000 0.00000 0.00013 0.00013 -0.35543 D122 0.05615 0.00001 0.00000 0.00011 0.00011 0.05626 D123 -1.74393 -0.00001 0.00000 0.00050 0.00050 -1.74343 D124 1.98557 -0.00002 0.00000 -0.00107 -0.00107 1.98450 D125 0.76180 0.00001 0.00000 0.00084 0.00084 0.76264 D126 1.17352 0.00002 0.00000 0.00082 0.00082 1.17434 D127 -0.62656 0.00001 0.00000 0.00120 0.00120 -0.62535 D128 3.10294 -0.00001 0.00000 -0.00036 -0.00036 3.10258 D129 -2.02197 -0.00002 0.00000 -0.00054 -0.00054 -2.02251 D130 -1.61025 -0.00001 0.00000 -0.00055 -0.00055 -1.61081 D131 2.87285 -0.00003 0.00000 -0.00017 -0.00017 2.87268 D132 0.31917 -0.00004 0.00000 -0.00174 -0.00174 0.31743 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001961 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.292446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981301 -1.206915 -0.235366 2 6 0 1.406214 -0.000837 0.307824 3 6 0 0.982785 1.205598 -0.235696 4 1 0 1.294827 -2.126470 0.227090 5 1 0 0.849742 -1.279103 -1.299049 6 1 0 1.775307 -0.000913 1.318409 7 1 0 0.851030 1.277564 -1.299380 8 1 0 1.297652 2.124943 0.226273 9 6 0 -0.983029 -1.205641 0.235344 10 6 0 -1.406349 0.001011 -0.307805 11 6 0 -0.981346 1.206869 0.235775 12 1 0 -1.297825 -2.124761 -0.227115 13 1 0 -0.851557 -1.278055 1.299029 14 1 0 -1.775390 0.001493 -1.318408 15 1 0 -0.849527 1.278596 1.299460 16 1 0 -1.294898 2.126654 -0.226206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389327 0.000000 3 C 2.412513 1.389314 0.000000 4 H 1.075986 2.130080 3.378494 0.000000 5 H 1.074217 2.127362 2.705949 1.801453 0.000000 6 H 2.121109 1.075877 2.121085 2.437177 3.056392 7 H 2.705870 2.127357 1.074227 3.756930 2.556668 8 H 3.378530 2.130112 1.075988 4.251414 3.756962 9 C 2.019941 2.676805 3.146486 2.456954 2.391403 10 C 2.676790 2.879151 2.676600 3.479747 2.776905 11 C 3.146475 2.676600 2.019925 4.036358 3.447988 12 H 2.457016 3.479805 4.036403 2.632139 2.544843 13 H 2.391401 2.776924 3.448003 2.544765 3.105548 14 H 3.198840 3.573128 3.198385 4.042651 2.920894 15 H 3.447519 2.776448 2.391527 4.164458 4.022635 16 H 4.036564 3.479571 2.456883 5.000123 4.165292 6 7 8 9 10 6 H 0.000000 7 H 3.056405 0.000000 8 H 2.437248 1.801427 0.000000 9 C 3.198877 3.447529 4.036629 0.000000 10 C 3.573164 2.776430 3.479647 1.389323 0.000000 11 C 3.198431 2.391506 2.456986 2.412510 1.389316 12 H 4.042711 4.164511 5.000205 1.075987 2.130070 13 H 2.920938 4.022651 4.165369 1.074223 2.127374 14 H 4.422698 2.920069 4.042112 2.121121 1.075877 15 H 2.920146 3.105780 2.545273 2.705845 2.127339 16 H 4.042096 2.545125 2.631741 3.378533 2.130126 11 12 13 14 15 11 C 0.000000 12 H 3.378488 0.000000 13 H 2.705956 1.801439 0.000000 14 H 2.121067 2.437200 3.056418 0.000000 15 H 1.074219 3.756893 2.556652 3.056379 0.000000 16 H 1.075987 4.251417 3.756986 2.437230 1.801449 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 -0.976667 1.206428 -0.256536 2 6 0 -1.412609 0.000128 0.277342 3 6 0 -0.976916 -1.206085 -0.256899 4 1 0 -1.300584 2.125819 0.199036 5 1 0 -0.822182 1.278696 -1.317127 6 1 0 -1.803459 0.000005 1.279713 7 1 0 -0.822162 -1.277972 -1.317487 8 1 0 -1.301228 -2.125595 0.198155 9 6 0 0.977030 1.206148 0.256525 10 6 0 1.412605 -0.000283 -0.277347 11 6 0 0.976565 -1.206362 0.256918 12 1 0 1.301282 2.125433 -0.199021 13 1 0 0.822559 1.278483 1.317120 14 1 0 1.803406 -0.000565 -1.279737 15 1 0 0.821821 -1.278169 1.317505 16 1 0 1.300498 -2.125983 -0.198178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904677 4.0347303 2.4718181 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 231.7676785040 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) = -231.619322006 A.U. after 8 cycles Convg = 0.2612D-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 0.000033573 0.000039185 -0.000069736 2 6 -0.000165372 -0.000010701 0.000089397 3 6 0.000037376 -0.000027804 -0.000071995 4 1 -0.000023639 -0.000014893 0.000001714 5 1 0.000053817 0.000003776 -0.000028737 6 1 0.000085116 -0.000000350 -0.000036753 7 1 0.000052783 -0.000005750 -0.000021629 8 1 -0.000028664 0.000010567 0.000011664 9 6 -0.000038531 0.000037047 0.000075101 10 6 0.000166259 0.000002149 -0.000090539 11 6 -0.000028984 -0.000029326 0.000065031 12 1 0.000029658 -0.000015685 -0.000005291 13 1 -0.000055079 0.000007710 0.000024969 14 1 -0.000086767 -0.000005261 0.000037366 15 1 -0.000051860 -0.000000529 0.000026267 16 1 0.000020312 0.000009864 -0.000006827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166259 RMS 0.000053197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027828 RMS 0.000007869 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02281 0.00799 0.01715 0.01741 0.01998 Eigenvalues --- 0.02044 0.02411 0.03239 0.03708 0.03897 Eigenvalues --- 0.04018 0.04158 0.04188 0.04468 0.04945 Eigenvalues --- 0.04962 0.05170 0.05256 0.05787 0.05981 Eigenvalues --- 0.06117 0.06818 0.06847 0.09625 0.10142 Eigenvalues --- 0.10211 0.10576 0.11443 0.24789 0.24890 Eigenvalues --- 0.25054 0.25910 0.26975 0.27554 0.27748 Eigenvalues --- 0.28228 0.31679 0.32349 0.32420 0.33070 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R4 R17 R25 R19 R6 1 -0.31422 0.31389 0.23636 0.23586 -0.23561 R20 R24 R7 R18 R21 1 -0.23503 0.16401 -0.16299 0.16108 -0.15977 RFO step: Lambda0=8.241804635D-11 Lambda=-5.68934506D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017798 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R2 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R3 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R4 3.81713 0.00001 0.00000 0.00143 0.00143 3.81857 R5 5.05840 -0.00001 0.00000 0.00058 0.00058 5.05898 R6 4.64309 0.00000 0.00000 0.00061 0.00061 4.64370 R7 4.51909 0.00003 0.00000 0.00164 0.00164 4.52073 R8 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R9 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R10 5.05843 -0.00001 0.00000 0.00058 0.00058 5.05901 R11 5.05804 -0.00001 0.00000 0.00066 0.00066 5.05870 R12 5.24762 0.00000 0.00000 0.00067 0.00067 5.24829 R13 5.24673 0.00000 0.00000 0.00076 0.00076 5.24749 R14 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R15 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R16 5.05804 -0.00001 0.00000 0.00066 0.00066 5.05870 R17 3.81710 0.00001 0.00000 0.00147 0.00147 3.81858 R18 4.51933 0.00003 0.00000 0.00158 0.00158 4.52091 R19 4.64284 0.00000 0.00000 0.00074 0.00074 4.64358 R20 4.64297 0.00000 0.00000 0.00066 0.00066 4.64364 R21 4.51910 0.00003 0.00000 0.00159 0.00159 4.52069 R22 5.24759 0.00000 0.00000 0.00061 0.00061 5.24820 R23 5.24669 0.00000 0.00000 0.00082 0.00082 5.24751 R24 4.51929 0.00002 0.00000 0.00162 0.00162 4.52091 R25 4.64303 0.00000 0.00000 0.00066 0.00066 4.64369 R26 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R27 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R28 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R29 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62531 R30 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R31 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.07686 0.00000 0.00000 0.00014 0.00014 2.07700 A2 2.07480 0.00000 0.00000 0.00006 0.00006 2.07486 A3 1.46223 0.00000 0.00000 -0.00009 -0.00009 1.46214 A4 2.22267 0.00000 0.00000 -0.00031 -0.00031 2.22236 A5 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 A6 2.28789 -0.00001 0.00000 -0.00044 -0.00044 2.28745 A7 1.52037 -0.00001 0.00000 -0.00040 -0.00040 1.51997 A8 1.49285 0.00000 0.00000 -0.00018 -0.00018 1.49267 A9 1.43500 0.00001 0.00000 0.00024 0.00024 1.43524 A10 2.14061 0.00001 0.00000 0.00001 0.00001 2.14062 A11 0.85166 0.00000 0.00000 -0.00009 -0.00009 0.85156 A12 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A13 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76075 A14 2.10327 0.00000 0.00000 -0.00005 -0.00005 2.10322 A15 2.06248 0.00000 0.00000 0.00019 0.00019 2.06266 A16 1.67937 0.00000 0.00000 0.00009 0.00009 1.67946 A17 1.86627 0.00000 0.00000 0.00010 0.00010 1.86637 A18 2.06246 0.00000 0.00000 0.00017 0.00017 2.06263 A19 1.67922 0.00000 0.00000 0.00012 0.00012 1.67935 A20 1.86632 0.00000 0.00000 0.00010 0.00010 1.86642 A21 1.90881 0.00001 0.00000 0.00027 0.00027 1.90908 A22 1.90851 0.00001 0.00000 0.00031 0.00031 1.90882 A23 1.51438 0.00001 0.00000 0.00032 0.00032 1.51470 A24 1.51404 0.00001 0.00000 0.00037 0.00037 1.51441 A25 0.93499 0.00000 0.00000 -0.00018 -0.00018 0.93480 A26 1.03782 0.00000 0.00000 -0.00024 -0.00024 1.03759 A27 1.03781 -0.00001 0.00000 -0.00024 -0.00024 1.03757 A28 0.95684 -0.00001 0.00000 -0.00028 -0.00028 0.95656 A29 2.07480 0.00000 0.00000 0.00006 0.00006 2.07486 A30 2.07693 0.00000 0.00000 0.00013 0.00013 2.07705 A31 1.46236 0.00000 0.00000 -0.00012 -0.00012 1.46224 A32 2.22254 0.00000 0.00000 -0.00031 -0.00031 2.22223 A33 1.98644 0.00000 0.00000 0.00011 0.00011 1.98655 A34 2.14076 0.00001 0.00000 0.00001 0.00001 2.14076 A35 1.43539 0.00001 0.00000 0.00021 0.00021 1.43559 A36 2.28802 -0.00001 0.00000 -0.00048 -0.00048 2.28754 A37 1.49324 0.00000 0.00000 -0.00026 -0.00026 1.49298 A38 1.52009 -0.00001 0.00000 -0.00036 -0.00036 1.51973 A39 0.85945 0.00000 0.00000 -0.00019 -0.00019 0.85926 A40 0.85174 0.00000 0.00000 -0.00012 -0.00012 0.85162 A41 0.76091 0.00000 0.00000 -0.00016 -0.00016 0.76075 A42 0.85167 0.00000 0.00000 -0.00010 -0.00010 0.85157 A43 0.85943 0.00000 0.00000 -0.00019 -0.00019 0.85925 A44 1.46222 0.00000 0.00000 -0.00009 -0.00009 1.46213 A45 2.28795 -0.00001 0.00000 -0.00047 -0.00047 2.28748 A46 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A47 2.22267 0.00000 0.00000 -0.00032 -0.00032 2.22235 A48 1.52042 -0.00001 0.00000 -0.00043 -0.00043 1.52000 A49 1.43497 0.00001 0.00000 0.00028 0.00028 1.43525 A50 1.49293 0.00000 0.00000 -0.00022 -0.00022 1.49271 A51 2.14060 0.00001 0.00000 0.00004 0.00004 2.14064 A52 2.07685 0.00000 0.00000 0.00014 0.00014 2.07699 A53 2.07481 0.00000 0.00000 0.00006 0.00006 2.07488 A54 1.98647 0.00000 0.00000 0.00009 0.00009 1.98656 A55 0.93499 0.00000 0.00000 -0.00018 -0.00018 0.93481 A56 1.03784 -0.00001 0.00000 -0.00024 -0.00024 1.03760 A57 1.67923 0.00000 0.00000 0.00012 0.00012 1.67935 A58 1.90878 0.00001 0.00000 0.00027 0.00027 1.90905 A59 1.03781 0.00000 0.00000 -0.00024 -0.00024 1.03757 A60 1.67938 0.00000 0.00000 0.00009 0.00009 1.67947 A61 1.90846 0.00001 0.00000 0.00033 0.00033 1.90879 A62 0.95686 -0.00001 0.00000 -0.00028 -0.00028 0.95657 A63 1.86632 0.00000 0.00000 0.00010 0.00010 1.86643 A64 1.51435 0.00001 0.00000 0.00031 0.00031 1.51467 A65 1.86630 0.00000 0.00000 0.00010 0.00010 1.86640 A66 1.51398 0.00001 0.00000 0.00039 0.00039 1.51437 A67 2.10327 0.00000 0.00000 -0.00005 -0.00005 2.10322 A68 2.06250 0.00000 0.00000 0.00016 0.00016 2.06266 A69 2.06243 0.00001 0.00000 0.00020 0.00020 2.06263 A70 0.85946 0.00000 0.00000 -0.00020 -0.00020 0.85927 A71 0.85172 0.00000 0.00000 -0.00011 -0.00011 0.85161 A72 1.46236 0.00000 0.00000 -0.00012 -0.00012 1.46224 A73 2.28790 0.00000 0.00000 -0.00043 -0.00043 2.28747 A74 0.76089 0.00000 0.00000 -0.00016 -0.00016 0.76073 A75 2.14079 0.00001 0.00000 -0.00003 -0.00003 2.14077 A76 1.49311 0.00000 0.00000 -0.00021 -0.00021 1.49291 A77 2.22251 0.00000 0.00000 -0.00030 -0.00030 2.22221 A78 1.43544 0.00001 0.00000 0.00017 0.00017 1.43561 A79 1.52000 -0.00001 0.00000 -0.00032 -0.00032 1.51968 A80 2.07477 0.00000 0.00000 0.00006 0.00006 2.07484 A81 2.07695 0.00000 0.00000 0.00012 0.00012 2.07707 A82 1.98649 0.00000 0.00000 0.00009 0.00009 1.98658 D1 -3.10236 0.00000 0.00000 -0.00001 -0.00001 -3.10237 D2 -0.31719 0.00002 0.00000 0.00102 0.00102 -0.31617 D3 -2.33964 0.00001 0.00000 0.00051 0.00051 -2.33913 D4 -1.98388 0.00001 0.00000 0.00045 0.00045 -1.98343 D5 0.62567 0.00000 0.00000 -0.00057 -0.00057 0.62510 D6 -2.87234 0.00002 0.00000 0.00046 0.00046 -2.87189 D7 1.38839 0.00001 0.00000 -0.00005 -0.00005 1.38834 D8 1.74415 0.00001 0.00000 -0.00011 -0.00011 1.74404 D9 -0.76257 -0.00001 0.00000 -0.00054 -0.00054 -0.76311 D10 2.02261 0.00001 0.00000 0.00048 0.00048 2.02309 D11 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00013 D12 0.35592 0.00000 0.00000 -0.00008 -0.00008 0.35584 D13 -1.17351 -0.00002 0.00000 -0.00075 -0.00075 -1.17426 D14 1.61166 0.00001 0.00000 0.00027 0.00027 1.61193 D15 -0.41079 -0.00001 0.00000 -0.00023 -0.00023 -0.41102 D16 -0.05503 0.00000 0.00000 -0.00029 -0.00029 -0.05532 D17 0.39406 0.00001 0.00000 0.00023 0.00023 0.39429 D18 0.85292 0.00001 0.00000 0.00025 0.00025 0.85317 D19 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 D20 2.14282 0.00001 0.00000 0.00043 0.00043 2.14324 D21 2.54949 0.00000 0.00000 0.00015 0.00015 2.54964 D22 3.00835 0.00000 0.00000 0.00016 0.00016 3.00851 D23 2.15513 0.00000 0.00000 -0.00004 -0.00004 2.15510 D24 -1.98493 0.00001 0.00000 0.00034 0.00034 -1.98459 D25 3.09991 0.00000 0.00000 -0.00014 -0.00014 3.09977 D26 -2.72442 0.00000 0.00000 -0.00012 -0.00012 -2.72454 D27 2.70555 -0.00001 0.00000 -0.00032 -0.00032 2.70522 D28 -1.43452 0.00000 0.00000 0.00006 0.00006 -1.43446 D29 2.07144 0.00000 0.00000 -0.00006 -0.00006 2.07139 D30 2.53031 0.00000 0.00000 -0.00004 -0.00004 2.53026 D31 1.67709 -0.00001 0.00000 -0.00024 -0.00024 1.67684 D32 -2.46298 0.00000 0.00000 0.00014 0.00014 -2.46284 D33 -0.62535 0.00000 0.00000 0.00049 0.00049 -0.62486 D34 3.10269 0.00000 0.00000 -0.00008 -0.00008 3.10261 D35 0.76262 0.00001 0.00000 0.00053 0.00053 0.76315 D36 1.17431 0.00001 0.00000 0.00062 0.00062 1.17493 D37 2.87266 -0.00002 0.00000 -0.00053 -0.00053 2.87213 D38 0.31751 -0.00002 0.00000 -0.00110 -0.00110 0.31641 D39 -2.02256 -0.00001 0.00000 -0.00049 -0.00049 -2.02305 D40 -1.61087 -0.00001 0.00000 -0.00040 -0.00040 -1.61128 D41 -1.38782 -0.00001 0.00000 -0.00006 -0.00006 -1.38788 D42 2.34022 -0.00001 0.00000 -0.00063 -0.00063 2.33959 D43 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00012 D44 0.41183 0.00000 0.00000 0.00007 0.00007 0.41190 D45 -1.74341 -0.00001 0.00000 -0.00003 -0.00003 -1.74344 D46 1.98463 -0.00001 0.00000 -0.00060 -0.00060 1.98403 D47 -0.35544 0.00000 0.00000 0.00001 0.00001 -0.35543 D48 0.05624 0.00000 0.00000 0.00010 0.00010 0.05635 D49 2.70558 -0.00001 0.00000 -0.00034 -0.00034 2.70524 D50 1.67709 -0.00001 0.00000 -0.00025 -0.00025 1.67684 D51 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D52 2.15515 0.00000 0.00000 -0.00006 -0.00006 2.15509 D53 -1.43444 0.00000 0.00000 0.00001 0.00001 -1.43443 D54 -2.46293 0.00000 0.00000 0.00010 0.00010 -2.46283 D55 2.14288 0.00001 0.00000 0.00040 0.00040 2.14328 D56 -1.98487 0.00001 0.00000 0.00029 0.00029 -1.98458 D57 3.09993 0.00000 0.00000 -0.00015 -0.00015 3.09978 D58 2.07145 0.00000 0.00000 -0.00007 -0.00007 2.07137 D59 0.39407 0.00000 0.00000 0.00023 0.00023 0.39430 D60 2.54951 0.00000 0.00000 0.00012 0.00012 2.54963 D61 -2.72439 0.00000 0.00000 -0.00014 -0.00014 -2.72453 D62 2.53031 0.00000 0.00000 -0.00005 -0.00005 2.53026 D63 0.85293 0.00001 0.00000 0.00025 0.00025 0.85318 D64 3.00837 0.00000 0.00000 0.00014 0.00014 3.00851 D65 -1.67692 0.00001 0.00000 0.00021 0.00021 -1.67671 D66 -2.70532 0.00001 0.00000 0.00029 0.00029 -2.70503 D67 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 D68 -2.15600 0.00000 0.00000 0.00018 0.00018 -2.15582 D69 2.46312 0.00000 0.00000 -0.00015 -0.00015 2.46296 D70 1.43472 0.00000 0.00000 -0.00008 -0.00008 1.43464 D71 -2.14345 -0.00001 0.00000 -0.00032 -0.00032 -2.14377 D72 1.98404 0.00000 0.00000 -0.00018 -0.00018 1.98385 D73 -2.07068 0.00000 0.00000 -0.00006 -0.00006 -2.07075 D74 -3.09908 0.00000 0.00000 0.00001 0.00001 -3.09907 D75 -0.39407 0.00000 0.00000 -0.00023 -0.00023 -0.39429 D76 -2.54976 0.00000 0.00000 -0.00010 -0.00010 -2.54986 D77 -2.52948 0.00000 0.00000 -0.00009 -0.00009 -2.52957 D78 2.72530 0.00000 0.00000 -0.00002 -0.00002 2.72529 D79 -0.85286 -0.00001 0.00000 -0.00025 -0.00025 -0.85312 D80 -3.00856 0.00000 0.00000 -0.00012 -0.00012 -3.00868 D81 0.90338 -0.00001 0.00000 -0.00009 -0.00009 0.90329 D82 -0.39406 0.00000 0.00000 -0.00023 -0.00023 -0.39429 D83 -0.85286 -0.00001 0.00000 -0.00026 -0.00026 -0.85312 D84 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D85 -2.14345 -0.00001 0.00000 -0.00030 -0.00030 -2.14375 D86 -2.54978 0.00000 0.00000 -0.00008 -0.00008 -2.54985 D87 -3.00858 0.00000 0.00000 -0.00011 -0.00011 -3.00868 D88 -2.15600 0.00000 0.00000 0.00020 0.00020 -2.15581 D89 1.98402 0.00000 0.00000 -0.00014 -0.00014 1.98387 D90 -2.07068 0.00000 0.00000 -0.00005 -0.00005 -2.07073 D91 -2.52948 0.00000 0.00000 -0.00008 -0.00008 -2.52956 D92 -1.67691 0.00001 0.00000 0.00022 0.00022 -1.67668 D93 2.46312 0.00000 0.00000 -0.00012 -0.00012 2.46299 D94 -3.09911 0.00000 0.00000 0.00002 0.00002 -3.09908 D95 2.72528 0.00000 0.00000 0.00000 0.00000 2.72528 D96 -2.70533 0.00001 0.00000 0.00030 0.00030 -2.70503 D97 1.43469 0.00000 0.00000 -0.00004 -0.00004 1.43465 D98 2.02951 0.00000 0.00000 0.00004 0.00004 2.02955 D99 2.02883 0.00000 0.00000 0.00015 0.00015 2.02898 D100 0.90279 -0.00001 0.00000 0.00001 0.00001 0.90280 D101 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00012 D102 0.35591 0.00000 0.00000 -0.00009 -0.00009 0.35582 D103 -0.76258 -0.00001 0.00000 -0.00054 -0.00054 -0.76312 D104 2.02255 0.00001 0.00000 0.00049 0.00049 2.02304 D105 -0.41079 -0.00001 0.00000 -0.00024 -0.00024 -0.41103 D106 -0.05503 0.00000 0.00000 -0.00030 -0.00030 -0.05533 D107 -1.17352 -0.00001 0.00000 -0.00075 -0.00075 -1.17428 D108 1.61161 0.00001 0.00000 0.00028 0.00028 1.61189 D109 -2.33972 0.00001 0.00000 0.00056 0.00056 -2.33916 D110 -1.98396 0.00001 0.00000 0.00049 0.00049 -1.98346 D111 -3.10245 0.00000 0.00000 0.00004 0.00004 -3.10241 D112 -0.31732 0.00002 0.00000 0.00107 0.00107 -0.31624 D113 1.38837 0.00001 0.00000 -0.00001 -0.00001 1.38836 D114 1.74414 0.00001 0.00000 -0.00008 -0.00008 1.74406 D115 0.62564 0.00000 0.00000 -0.00053 -0.00053 0.62511 D116 -2.87241 0.00002 0.00000 0.00050 0.00050 -2.87190 D117 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00013 D118 0.41185 0.00000 0.00000 0.00006 0.00006 0.41191 D119 -1.38784 -0.00001 0.00000 -0.00003 -0.00003 -1.38787 D120 2.34009 -0.00001 0.00000 -0.00057 -0.00057 2.33952 D121 -0.35543 0.00000 0.00000 0.00001 0.00001 -0.35543 D122 0.05626 0.00000 0.00000 0.00009 0.00009 0.05635 D123 -1.74343 -0.00001 0.00000 0.00000 0.00000 -1.74343 D124 1.98450 -0.00001 0.00000 -0.00054 -0.00054 1.98396 D125 0.76264 0.00001 0.00000 0.00053 0.00053 0.76317 D126 1.17434 0.00001 0.00000 0.00061 0.00061 1.17495 D127 -0.62535 0.00000 0.00000 0.00052 0.00052 -0.62483 D128 3.10258 0.00000 0.00000 -0.00002 -0.00002 3.10255 D129 -2.02251 -0.00001 0.00000 -0.00050 -0.00050 -2.02301 D130 -1.61081 -0.00001 0.00000 -0.00042 -0.00042 -1.61123 D131 2.87268 -0.00002 0.00000 -0.00050 -0.00050 2.87218 D132 0.31743 -0.00002 0.00000 -0.00105 -0.00105 0.31638 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000975 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-2.844335D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.457 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3914 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,11) 2.6766 -DE/DX = 0.0 ! ! R12 R(2,13) 2.7769 -DE/DX = 0.0 ! ! R13 R(2,15) 2.7764 -DE/DX = 0.0 ! ! R14 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(3,8) 1.076 -DE/DX = 0.0 ! ! R16 R(3,10) 2.6766 -DE/DX = 0.0 ! ! R17 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R18 R(3,15) 2.3915 -DE/DX = 0.0 ! ! R19 R(3,16) 2.4569 -DE/DX = 0.0 ! ! R20 R(4,9) 2.457 -DE/DX = 0.0 ! ! R21 R(5,9) 2.3914 -DE/DX = 0.0 ! ! R22 R(5,10) 2.7769 -DE/DX = 0.0 ! ! R23 R(7,10) 2.7764 -DE/DX = 0.0 ! ! R24 R(7,11) 2.3915 -DE/DX = 0.0 ! ! R25 R(8,11) 2.457 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,12) 1.076 -DE/DX = 0.0 ! ! R28 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R30 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(11,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9953 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8772 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7796 -DE/DX = 0.0 ! ! A4 A(2,1,12) 127.3494 -DE/DX = 0.0 ! ! A5 A(4,1,5) 113.8183 -DE/DX = 0.0 ! ! A6 A(4,1,10) 131.0863 -DE/DX = 0.0 ! ! A7 A(4,1,12) 87.1107 -DE/DX = 0.0 ! ! A8 A(4,1,13) 85.5341 -DE/DX = 0.0 ! ! A9 A(5,1,12) 82.2193 -DE/DX = 0.0 ! ! A10 A(5,1,13) 122.6478 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.7963 -DE/DX = 0.0 ! ! A12 A(10,1,13) 49.2424 -DE/DX = 0.0 ! ! A13 A(12,1,13) 43.5965 -DE/DX = 0.0 ! ! A14 A(1,2,3) 120.5084 -DE/DX = 0.0 ! ! A15 A(1,2,6) 118.1712 -DE/DX = 0.0 ! ! A16 A(1,2,11) 96.2206 -DE/DX = 0.0 ! ! A17 A(1,2,15) 106.9294 -DE/DX = 0.0 ! ! A18 A(3,2,6) 118.1701 -DE/DX = 0.0 ! ! A19 A(3,2,9) 96.2125 -DE/DX = 0.0 ! ! A20 A(3,2,13) 106.9323 -DE/DX = 0.0 ! ! A21 A(6,2,9) 109.3665 -DE/DX = 0.0 ! ! A22 A(6,2,11) 109.3496 -DE/DX = 0.0 ! ! A23 A(6,2,13) 86.7675 -DE/DX = 0.0 ! ! A24 A(6,2,15) 86.7479 -DE/DX = 0.0 ! ! A25 A(9,2,11) 53.5707 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4629 -DE/DX = 0.0 ! ! A27 A(11,2,13) 59.4619 -DE/DX = 0.0 ! ! A28 A(13,2,15) 54.823 -DE/DX = 0.0 ! ! A29 A(2,3,7) 118.877 -DE/DX = 0.0 ! ! A30 A(2,3,8) 118.9992 -DE/DX = 0.0 ! ! A31 A(2,3,10) 83.7872 -DE/DX = 0.0 ! ! A32 A(2,3,16) 127.3423 -DE/DX = 0.0 ! ! A33 A(7,3,8) 113.8148 -DE/DX = 0.0 ! ! A34 A(7,3,15) 122.6563 -DE/DX = 0.0 ! ! A35 A(7,3,16) 82.2416 -DE/DX = 0.0 ! ! A36 A(8,3,10) 131.0939 -DE/DX = 0.0 ! ! A37 A(8,3,15) 85.5564 -DE/DX = 0.0 ! ! A38 A(8,3,16) 87.0948 -DE/DX = 0.0 ! ! A39 A(10,3,15) 49.2431 -DE/DX = 0.0 ! ! A40 A(10,3,16) 48.8011 -DE/DX = 0.0 ! ! A41 A(15,3,16) 43.597 -DE/DX = 0.0 ! ! A42 A(2,9,4) 48.7968 -DE/DX = 0.0 ! ! A43 A(2,9,5) 49.2419 -DE/DX = 0.0 ! ! A44 A(2,9,10) 83.779 -DE/DX = 0.0 ! ! A45 A(2,9,12) 131.0902 -DE/DX = 0.0 ! ! A46 A(4,9,5) 43.5975 -DE/DX = 0.0 ! ! A47 A(4,9,10) 127.3497 -DE/DX = 0.0 ! ! A48 A(4,9,12) 87.1139 -DE/DX = 0.0 ! ! A49 A(4,9,13) 82.218 -DE/DX = 0.0 ! ! A50 A(5,9,12) 85.5384 -DE/DX = 0.0 ! ! A51 A(5,9,13) 122.6473 -DE/DX = 0.0 ! ! A52 A(10,9,12) 118.9946 -DE/DX = 0.0 ! ! A53 A(10,9,13) 118.8781 -DE/DX = 0.0 ! ! A54 A(12,9,13) 113.8164 -DE/DX = 0.0 ! ! A55 A(1,10,3) 53.571 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.4639 -DE/DX = 0.0 ! ! A57 A(1,10,11) 96.2126 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.365 -DE/DX = 0.0 ! ! A59 A(3,10,5) 59.462 -DE/DX = 0.0 ! ! A60 A(3,10,9) 96.2212 -DE/DX = 0.0 ! ! A61 A(3,10,14) 109.3465 -DE/DX = 0.0 ! ! A62 A(5,10,7) 54.8238 -DE/DX = 0.0 ! ! A63 A(5,10,11) 106.9323 -DE/DX = 0.0 ! ! A64 A(5,10,14) 86.7659 -DE/DX = 0.0 ! ! A65 A(7,10,9) 106.9309 -DE/DX = 0.0 ! ! A66 A(7,10,14) 86.7444 -DE/DX = 0.0 ! ! A67 A(9,10,11) 120.5082 -DE/DX = 0.0 ! ! A68 A(9,10,14) 118.1726 -DE/DX = 0.0 ! ! A69 A(11,10,14) 118.1682 -DE/DX = 0.0 ! ! A70 A(2,11,7) 49.2437 -DE/DX = 0.0 ! ! A71 A(2,11,8) 48.7999 -DE/DX = 0.0 ! ! A72 A(2,11,10) 83.7872 -DE/DX = 0.0 ! ! A73 A(2,11,16) 131.0871 -DE/DX = 0.0 ! ! A74 A(7,11,8) 43.5956 -DE/DX = 0.0 ! ! A75 A(7,11,15) 122.6585 -DE/DX = 0.0 ! ! A76 A(7,11,16) 85.5491 -DE/DX = 0.0 ! ! A77 A(8,11,10) 127.3406 -DE/DX = 0.0 ! ! A78 A(8,11,15) 82.2448 -DE/DX = 0.0 ! ! A79 A(8,11,16) 87.0895 -DE/DX = 0.0 ! ! A80 A(10,11,15) 118.8758 -DE/DX = 0.0 ! ! A81 A(10,11,16) 119.0005 -DE/DX = 0.0 ! ! A82 A(15,11,16) 113.8176 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7522 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -18.1736 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) -134.0515 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -113.6677 -DE/DX = 0.0 ! ! D5 D(5,1,2,3) 35.8481 -DE/DX = 0.0 ! ! D6 D(5,1,2,6) -164.5732 -DE/DX = 0.0 ! ! D7 D(5,1,2,11) 79.5489 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) 99.9326 -DE/DX = 0.0 ! ! D9 D(10,1,2,3) -43.6918 -DE/DX = 0.0 ! ! D10 D(10,1,2,6) 115.8869 -DE/DX = 0.0 ! ! D11 D(10,1,2,11) 0.0089 -DE/DX = 0.0 ! ! D12 D(10,1,2,15) 20.3927 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -67.2374 -DE/DX = 0.0 ! ! D14 D(12,1,2,6) 92.3413 -DE/DX = 0.0 ! ! D15 D(12,1,2,11) -23.5367 -DE/DX = 0.0 ! ! D16 D(12,1,2,15) -3.1529 -DE/DX = 0.0 ! ! D17 D(2,1,10,3) 22.5779 -DE/DX = 0.0 ! ! D18 D(2,1,10,7) 48.8687 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -0.0172 -DE/DX = 0.0 ! ! D20 D(2,1,10,14) 122.7745 -DE/DX = 0.0 ! ! D21 D(4,1,10,3) 146.0752 -DE/DX = 0.0 ! ! D22 D(4,1,10,7) 172.366 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) 123.4801 -DE/DX = 0.0 ! ! D24 D(4,1,10,14) -113.7282 -DE/DX = 0.0 ! ! D25 D(12,1,10,3) 177.6115 -DE/DX = 0.0 ! ! D26 D(12,1,10,7) -156.0977 -DE/DX = 0.0 ! ! D27 D(12,1,10,11) 155.0164 -DE/DX = 0.0 ! ! D28 D(12,1,10,14) -82.1919 -DE/DX = 0.0 ! ! D29 D(13,1,10,3) 118.685 -DE/DX = 0.0 ! ! D30 D(13,1,10,7) 144.9759 -DE/DX = 0.0 ! ! D31 D(13,1,10,11) 96.0899 -DE/DX = 0.0 ! ! D32 D(13,1,10,14) -141.1184 -DE/DX = 0.0 ! ! D33 D(1,2,3,7) -35.8299 -DE/DX = 0.0 ! ! D34 D(1,2,3,8) 177.7711 -DE/DX = 0.0 ! ! D35 D(1,2,3,10) 43.6949 -DE/DX = 0.0 ! ! D36 D(1,2,3,16) 67.2828 -DE/DX = 0.0 ! ! D37 D(6,2,3,7) 164.5912 -DE/DX = 0.0 ! ! D38 D(6,2,3,8) 18.1922 -DE/DX = 0.0 ! ! D39 D(6,2,3,10) -115.884 -DE/DX = 0.0 ! ! D40 D(6,2,3,16) -92.2961 -DE/DX = 0.0 ! ! D41 D(9,2,3,7) -79.5164 -DE/DX = 0.0 ! ! D42 D(9,2,3,8) 134.0846 -DE/DX = 0.0 ! ! D43 D(9,2,3,10) 0.0085 -DE/DX = 0.0 ! ! D44 D(9,2,3,16) 23.5964 -DE/DX = 0.0 ! ! D45 D(13,2,3,7) -99.8901 -DE/DX = 0.0 ! ! D46 D(13,2,3,8) 113.7109 -DE/DX = 0.0 ! ! D47 D(13,2,3,10) -20.3653 -DE/DX = 0.0 ! ! D48 D(13,2,3,16) 3.2226 -DE/DX = 0.0 ! ! D49 D(3,2,9,4) 155.0181 -DE/DX = 0.0 ! ! D50 D(3,2,9,5) 96.0903 -DE/DX = 0.0 ! ! D51 D(3,2,9,10) -0.0163 -DE/DX = 0.0 ! ! D52 D(3,2,9,12) 123.4812 -DE/DX = 0.0 ! ! D53 D(6,2,9,4) -82.1876 -DE/DX = 0.0 ! ! D54 D(6,2,9,5) -141.1155 -DE/DX = 0.0 ! ! D55 D(6,2,9,10) 122.778 -DE/DX = 0.0 ! ! D56 D(6,2,9,12) -113.7245 -DE/DX = 0.0 ! ! D57 D(11,2,9,4) 177.6129 -DE/DX = 0.0 ! ! D58 D(11,2,9,5) 118.6851 -DE/DX = 0.0 ! ! D59 D(11,2,9,10) 22.5785 -DE/DX = 0.0 ! ! D60 D(11,2,9,12) 146.076 -DE/DX = 0.0 ! ! D61 D(15,2,9,4) -156.0962 -DE/DX = 0.0 ! ! D62 D(15,2,9,5) 144.976 -DE/DX = 0.0 ! ! D63 D(15,2,9,10) 48.8694 -DE/DX = 0.0 ! ! D64 D(15,2,9,12) 172.3669 -DE/DX = 0.0 ! ! D65 D(1,2,11,7) -96.0804 -DE/DX = 0.0 ! ! D66 D(1,2,11,8) -155.0033 -DE/DX = 0.0 ! ! D67 D(1,2,11,10) -0.0172 -DE/DX = 0.0 ! ! D68 D(1,2,11,16) -123.5296 -DE/DX = 0.0 ! ! D69 D(6,2,11,7) 141.1261 -DE/DX = 0.0 ! ! D70 D(6,2,11,8) 82.2033 -DE/DX = 0.0 ! ! D71 D(6,2,11,10) -122.8107 -DE/DX = 0.0 ! ! D72 D(6,2,11,16) 113.677 -DE/DX = 0.0 ! ! D73 D(9,2,11,7) -118.6415 -DE/DX = 0.0 ! ! D74 D(9,2,11,8) -177.5643 -DE/DX = 0.0 ! ! D75 D(9,2,11,10) -22.5783 -DE/DX = 0.0 ! ! D76 D(9,2,11,16) -146.0906 -DE/DX = 0.0 ! ! D77 D(13,2,11,7) -144.9287 -DE/DX = 0.0 ! ! D78 D(13,2,11,8) 156.1485 -DE/DX = 0.0 ! ! D79 D(13,2,11,10) -48.8655 -DE/DX = 0.0 ! ! D80 D(13,2,11,16) -172.3779 -DE/DX = 0.0 ! ! D81 D(9,2,13,1) 51.7599 -DE/DX = 0.0 ! ! D82 D(2,3,10,1) -22.5778 -DE/DX = 0.0 ! ! D83 D(2,3,10,5) -48.8651 -DE/DX = 0.0 ! ! D84 D(2,3,10,9) -0.0163 -DE/DX = 0.0 ! ! D85 D(2,3,10,14) -122.8105 -DE/DX = 0.0 ! ! D86 D(8,3,10,1) -146.0915 -DE/DX = 0.0 ! ! D87 D(8,3,10,5) -172.3787 -DE/DX = 0.0 ! ! D88 D(8,3,10,9) -123.53 -DE/DX = 0.0 ! ! D89 D(8,3,10,14) 113.6758 -DE/DX = 0.0 ! ! D90 D(15,3,10,1) -118.6411 -DE/DX = 0.0 ! ! D91 D(15,3,10,5) -144.9283 -DE/DX = 0.0 ! ! D92 D(15,3,10,9) -96.0796 -DE/DX = 0.0 ! ! D93 D(15,3,10,14) 141.1262 -DE/DX = 0.0 ! ! D94 D(16,3,10,1) -177.5656 -DE/DX = 0.0 ! ! D95 D(16,3,10,5) 156.1471 -DE/DX = 0.0 ! ! D96 D(16,3,10,9) -155.0042 -DE/DX = 0.0 ! ! D97 D(16,3,10,14) 82.2016 -DE/DX = 0.0 ! ! D98 D(11,3,15,2) 116.2821 -DE/DX = 0.0 ! ! D99 D(1,5,9,10) 116.2435 -DE/DX = 0.0 ! ! D100 D(3,7,10,11) 51.7262 -DE/DX = 0.0 ! ! D101 D(2,9,10,3) 0.0085 -DE/DX = 0.0 ! ! D102 D(2,9,10,7) 20.3922 -DE/DX = 0.0 ! ! D103 D(2,9,10,11) -43.6928 -DE/DX = 0.0 ! ! D104 D(2,9,10,14) 115.8836 -DE/DX = 0.0 ! ! D105 D(4,9,10,3) -23.5367 -DE/DX = 0.0 ! ! D106 D(4,9,10,7) -3.153 -DE/DX = 0.0 ! ! D107 D(4,9,10,11) -67.238 -DE/DX = 0.0 ! ! D108 D(4,9,10,14) 92.3384 -DE/DX = 0.0 ! ! D109 D(12,9,10,3) -134.056 -DE/DX = 0.0 ! ! D110 D(12,9,10,7) -113.6723 -DE/DX = 0.0 ! ! D111 D(12,9,10,11) -177.7573 -DE/DX = 0.0 ! ! D112 D(12,9,10,14) -18.1809 -DE/DX = 0.0 ! ! D113 D(13,9,10,3) 79.548 -DE/DX = 0.0 ! ! D114 D(13,9,10,7) 99.9317 -DE/DX = 0.0 ! ! D115 D(13,9,10,11) 35.8467 -DE/DX = 0.0 ! ! D116 D(13,9,10,14) -164.5769 -DE/DX = 0.0 ! ! D117 D(1,10,11,2) 0.0089 -DE/DX = 0.0 ! ! D118 D(1,10,11,8) 23.5975 -DE/DX = 0.0 ! ! D119 D(1,10,11,15) -79.5174 -DE/DX = 0.0 ! ! D120 D(1,10,11,16) 134.0774 -DE/DX = 0.0 ! ! D121 D(5,10,11,2) -20.3649 -DE/DX = 0.0 ! ! D122 D(5,10,11,8) 3.2237 -DE/DX = 0.0 ! ! D123 D(5,10,11,15) -99.8912 -DE/DX = 0.0 ! ! D124 D(5,10,11,16) 113.7035 -DE/DX = 0.0 ! ! D125 D(9,10,11,2) 43.6962 -DE/DX = 0.0 ! ! D126 D(9,10,11,8) 67.2848 -DE/DX = 0.0 ! ! D127 D(9,10,11,15) -35.8302 -DE/DX = 0.0 ! ! D128 D(9,10,11,16) 177.7646 -DE/DX = 0.0 ! ! D129 D(14,10,11,2) -115.8811 -DE/DX = 0.0 ! ! D130 D(14,10,11,8) -92.2925 -DE/DX = 0.0 ! ! D131 D(14,10,11,15) 164.5926 -DE/DX = 0.0 ! ! D132 D(14,10,11,16) 18.1873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981301 -1.206915 -0.235366 2 6 0 1.406214 -0.000837 0.307824 3 6 0 0.982785 1.205598 -0.235696 4 1 0 1.294827 -2.126470 0.227090 5 1 0 0.849742 -1.279103 -1.299049 6 1 0 1.775307 -0.000913 1.318409 7 1 0 0.851030 1.277564 -1.299380 8 1 0 1.297652 2.124943 0.226273 9 6 0 -0.983029 -1.205641 0.235344 10 6 0 -1.406349 0.001011 -0.307805 11 6 0 -0.981346 1.206869 0.235775 12 1 0 -1.297825 -2.124761 -0.227115 13 1 0 -0.851557 -1.278055 1.299029 14 1 0 -1.775390 0.001493 -1.318408 15 1 0 -0.849527 1.278596 1.299460 16 1 0 -1.294898 2.126654 -0.226206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389327 0.000000 3 C 2.412513 1.389314 0.000000 4 H 1.075986 2.130080 3.378494 0.000000 5 H 1.074217 2.127362 2.705949 1.801453 0.000000 6 H 2.121109 1.075877 2.121085 2.437177 3.056392 7 H 2.705870 2.127357 1.074227 3.756930 2.556668 8 H 3.378530 2.130112 1.075988 4.251414 3.756962 9 C 2.019941 2.676805 3.146486 2.456954 2.391403 10 C 2.676790 2.879151 2.676600 3.479747 2.776905 11 C 3.146475 2.676600 2.019925 4.036358 3.447988 12 H 2.457016 3.479805 4.036403 2.632139 2.544843 13 H 2.391401 2.776924 3.448003 2.544765 3.105548 14 H 3.198840 3.573128 3.198385 4.042651 2.920894 15 H 3.447519 2.776448 2.391527 4.164458 4.022635 16 H 4.036564 3.479571 2.456883 5.000123 4.165292 6 7 8 9 10 6 H 0.000000 7 H 3.056405 0.000000 8 H 2.437248 1.801427 0.000000 9 C 3.198877 3.447529 4.036629 0.000000 10 C 3.573164 2.776430 3.479647 1.389323 0.000000 11 C 3.198431 2.391506 2.456986 2.412510 1.389316 12 H 4.042711 4.164511 5.000205 1.075987 2.130070 13 H 2.920938 4.022651 4.165369 1.074223 2.127374 14 H 4.422698 2.920069 4.042112 2.121121 1.075877 15 H 2.920146 3.105780 2.545273 2.705845 2.127339 16 H 4.042096 2.545125 2.631741 3.378533 2.130126 11 12 13 14 15 11 C 0.000000 12 H 3.378488 0.000000 13 H 2.705956 1.801439 0.000000 14 H 2.121067 2.437200 3.056418 0.000000 15 H 1.074219 3.756893 2.556652 3.056379 0.000000 16 H 1.075987 4.251417 3.756986 2.437230 1.801449 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 -0.976667 1.206428 -0.256536 2 6 0 -1.412609 0.000128 0.277342 3 6 0 -0.976916 -1.206085 -0.256899 4 1 0 -1.300584 2.125819 0.199036 5 1 0 -0.822182 1.278696 -1.317127 6 1 0 -1.803459 0.000005 1.279713 7 1 0 -0.822162 -1.277972 -1.317487 8 1 0 -1.301228 -2.125595 0.198155 9 6 0 0.977030 1.206148 0.256525 10 6 0 1.412605 -0.000283 -0.277347 11 6 0 0.976565 -1.206362 0.256918 12 1 0 1.301282 2.125433 -0.199021 13 1 0 0.822559 1.278483 1.317120 14 1 0 1.803406 -0.000565 -1.279737 15 1 0 0.821821 -1.278169 1.317505 16 1 0 1.300498 -2.125983 -0.198178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904677 4.0347303 2.4718181 ********************************************************************** 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 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50788 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87994 0.88837 0.89380 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12110 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61258 1.62728 1.67692 Alpha virt. eigenvalues -- 1.77699 1.95875 2.00074 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373421 0.438457 -0.112794 0.387649 0.397051 -0.042436 2 C 0.438457 5.303563 0.438442 -0.044487 -0.049698 0.407690 3 C -0.112794 0.438442 5.373454 0.003386 0.000551 -0.042442 4 H 0.387649 -0.044487 0.003386 0.471751 -0.024076 -0.002382 5 H 0.397051 -0.049698 0.000551 -0.024076 0.474405 0.002276 6 H -0.042436 0.407690 -0.042442 -0.002382 0.002276 0.468927 7 H 0.000552 -0.049699 0.397048 -0.000042 0.001854 0.002277 8 H 0.003386 -0.044478 0.387647 -0.000062 -0.000042 -0.002381 9 C 0.093266 -0.055829 -0.018446 -0.010557 -0.021054 0.000220 10 C -0.055834 -0.052675 -0.055858 0.001084 -0.006385 0.000011 11 C -0.018448 -0.055859 0.093276 0.000187 0.000461 0.000217 12 H -0.010555 0.001084 0.000187 -0.000291 -0.000568 -0.000016 13 H -0.021055 -0.006384 0.000461 -0.000568 0.000964 0.000401 14 H 0.000219 0.000011 0.000217 -0.000016 0.000401 0.000004 15 H 0.000462 -0.006390 -0.021049 -0.000011 -0.000005 0.000402 16 H 0.000187 0.001084 -0.010561 0.000000 -0.000011 -0.000017 7 8 9 10 11 12 1 C 0.000552 0.003386 0.093266 -0.055834 -0.018448 -0.010555 2 C -0.049699 -0.044478 -0.055829 -0.052675 -0.055859 0.001084 3 C 0.397048 0.387647 -0.018446 -0.055858 0.093276 0.000187 4 H -0.000042 -0.000062 -0.010557 0.001084 0.000187 -0.000291 5 H 0.001854 -0.000042 -0.021054 -0.006385 0.000461 -0.000568 6 H 0.002277 -0.002381 0.000220 0.000011 0.000217 -0.000016 7 H 0.474418 -0.024077 0.000462 -0.006390 -0.021052 -0.000011 8 H -0.024077 0.471732 0.000187 0.001084 -0.010557 0.000000 9 C 0.000462 0.000187 5.373411 0.438457 -0.112796 0.387650 10 C -0.006390 0.001084 0.438457 5.303566 0.438443 -0.044488 11 C -0.021052 -0.010557 -0.112796 0.438443 5.373461 0.003387 12 H -0.000011 0.000000 0.387650 -0.044488 0.003387 0.471754 13 H -0.000005 -0.000011 0.397049 -0.049695 0.000551 -0.024078 14 H 0.000402 -0.000017 -0.042434 0.407690 -0.042445 -0.002382 15 H 0.000964 -0.000566 0.000552 -0.049702 0.397049 -0.000042 16 H -0.000566 -0.000291 0.003386 -0.044477 0.387647 -0.000062 13 14 15 16 1 C -0.021055 0.000219 0.000462 0.000187 2 C -0.006384 0.000011 -0.006390 0.001084 3 C 0.000461 0.000217 -0.021049 -0.010561 4 H -0.000568 -0.000016 -0.000011 0.000000 5 H 0.000964 0.000401 -0.000005 -0.000011 6 H 0.000401 0.000004 0.000402 -0.000017 7 H -0.000005 0.000402 0.000964 -0.000566 8 H -0.000011 -0.000017 -0.000566 -0.000291 9 C 0.397049 -0.042434 0.000552 0.003386 10 C -0.049695 0.407690 -0.049702 -0.044477 11 C 0.000551 -0.042445 0.397049 0.387647 12 H -0.024078 -0.002382 -0.000042 -0.000062 13 H 0.474409 0.002276 0.001854 -0.000042 14 H 0.002276 0.468930 0.002277 -0.002381 15 H 0.001854 0.002277 0.474409 -0.024074 16 H -0.000042 -0.002381 -0.024074 0.471726 Mulliken atomic charges: 1 1 C -0.433526 2 C -0.224832 3 C -0.433520 4 H 0.218435 5 H 0.223875 6 H 0.207250 7 H 0.223867 8 H 0.218448 9 C -0.433522 10 C -0.224831 11 C -0.433522 12 H 0.218433 13 H 0.223873 14 H 0.207248 15 H 0.223870 16 H 0.218453 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008784 2 C -0.017582 3 C 0.008795 9 C 0.008785 10 C -0.017583 11 C 0.008801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3839 YY= -35.6401 ZZ= -36.8782 XY= 0.0015 XZ= -2.0272 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4165 YY= 3.3273 ZZ= 2.0892 XY= 0.0015 XZ= -2.0272 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0014 XXZ= 0.0003 XZZ= 0.0001 YZZ= 0.0013 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6159 YYYY= -308.2545 ZZZZ= -86.4851 XXXY= 0.0108 XXXZ= -13.2192 YYYX= 0.0041 YYYZ= 0.0031 ZZZX= -2.6622 ZZZY= 0.0007 XXYY= -111.4664 XXZZ= -73.4694 YYZZ= -68.8280 XXYZ= 0.0009 YYXZ= -4.0319 ZZXY= 0.0001 N-N= 2.317676785040D+02 E-N=-1.001875674033D+03 KE= 2.312270767325D+02 1|1|UNPC-CHWS-273|FTS|RHF|3-21G|C6H10|NF710|11-Mar-2013|0||# opt=(ts,m odredundant,noeigen) freq hf/3-21g||Chair ts 2.1||0,1|C,0.9813008516,- 1.2069147195,-0.2353656897|C,1.4062141761,-0.000837239,0.3078241956|C, 0.9827850557,1.2055980045,-0.2356956208|H,1.2948272992,-2.1264703191,0 .227090259|H,0.8497415603,-1.2791032853,-1.2990490933|H,1.7753065336,- 0.0009130505,1.3184092682|H,0.8510296777,1.2775643911,-1.2993801083|H, 1.2976523514,2.1249427154,0.2262731379|C,-0.983028883,-1.2056406501,0. 2353441516|C,-1.4063485541,0.0010114997,-0.3078045379|C,-0.9813455233, 1.2068686203,0.2357753042|H,-1.2978254958,-2.1247609671,-0.2271151659| H,-0.8515571428,-1.2780551139,1.2990292883|H,-1.7753904094,0.001492899 9,-1.3184082361|H,-0.8495272738,1.2785958467,1.2994604943|H,-1.2948980 835,2.1266544568,-0.2262062871||Version=EM64W-G09RevC.01|State=1-A|HF= -231.619322|RMSD=2.612e-009|RMSF=5.320e-005|Dipole=0.0000131,0.0001437 ,0.0000008|Quadrupole=-4.0895715,2.47375,1.6158215,0.0044615,1.3851921 ,-0.0010856|PG=C01 [X(C6H10)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:24:54 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\chairts211.chk ------------ Chair ts 2.1 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9813008516,-1.2069147195,-0.2353656897 C,0,1.4062141761,-0.000837239,0.3078241956 C,0,0.9827850557,1.2055980045,-0.2356956208 H,0,1.2948272992,-2.1264703191,0.227090259 H,0,0.8497415603,-1.2791032853,-1.2990490933 H,0,1.7753065336,-0.0009130505,1.3184092682 H,0,0.8510296777,1.2775643911,-1.2993801083 H,0,1.2976523514,2.1249427154,0.2262731379 C,0,-0.983028883,-1.2056406501,0.2353441516 C,0,-1.4063485541,0.0010114997,-0.3078045379 C,0,-0.9813455233,1.2068686203,0.2357753042 H,0,-1.2978254958,-2.1247609671,-0.2271151659 H,0,-0.8515571428,-1.2780551139,1.2990292883 H,0,-1.7753904094,0.0014928999,-1.3184082361 H,0,-0.8495272738,1.2785958467,1.2994604943 H,0,-1.2948980835,2.1266544568,-0.2262062871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.457 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.3914 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.6766 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.7769 calculate D2E/DX2 analytically ! ! R13 R(2,15) 2.7764 calculate D2E/DX2 analytically ! ! R14 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.6766 calculate D2E/DX2 analytically ! ! R17 R(3,11) 2.0199 calculate D2E/DX2 analytically ! ! R18 R(3,15) 2.3915 calculate D2E/DX2 analytically ! ! R19 R(3,16) 2.4569 calculate D2E/DX2 analytically ! ! R20 R(4,9) 2.457 calculate D2E/DX2 analytically ! ! R21 R(5,9) 2.3914 calculate D2E/DX2 analytically ! ! R22 R(5,10) 2.7769 calculate D2E/DX2 analytically ! ! R23 R(7,10) 2.7764 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.3915 calculate D2E/DX2 analytically ! ! R25 R(8,11) 2.457 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(11,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(11,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.9953 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8772 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 83.7796 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 127.3494 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 113.8183 calculate D2E/DX2 analytically ! ! A6 A(4,1,10) 131.0863 calculate D2E/DX2 analytically ! ! A7 A(4,1,12) 87.1107 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 85.5341 calculate D2E/DX2 analytically ! ! A9 A(5,1,12) 82.2193 calculate D2E/DX2 analytically ! ! A10 A(5,1,13) 122.6478 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 48.7963 calculate D2E/DX2 analytically ! ! A12 A(10,1,13) 49.2424 calculate D2E/DX2 analytically ! ! A13 A(12,1,13) 43.5965 calculate D2E/DX2 analytically ! ! A14 A(1,2,3) 120.5084 calculate D2E/DX2 analytically ! ! A15 A(1,2,6) 118.1712 calculate D2E/DX2 analytically ! ! A16 A(1,2,11) 96.2206 calculate D2E/DX2 analytically ! ! A17 A(1,2,15) 106.9294 calculate D2E/DX2 analytically ! ! A18 A(3,2,6) 118.1701 calculate D2E/DX2 analytically ! ! A19 A(3,2,9) 96.2125 calculate D2E/DX2 analytically ! ! A20 A(3,2,13) 106.9323 calculate D2E/DX2 analytically ! ! A21 A(6,2,9) 109.3665 calculate D2E/DX2 analytically ! ! A22 A(6,2,11) 109.3496 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 86.7675 calculate D2E/DX2 analytically ! ! A24 A(6,2,15) 86.7479 calculate D2E/DX2 analytically ! ! A25 A(9,2,11) 53.5707 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 59.4629 calculate D2E/DX2 analytically ! ! A27 A(11,2,13) 59.4619 calculate D2E/DX2 analytically ! ! A28 A(13,2,15) 54.823 calculate D2E/DX2 analytically ! ! A29 A(2,3,7) 118.877 calculate D2E/DX2 analytically ! ! A30 A(2,3,8) 118.9992 calculate D2E/DX2 analytically ! ! A31 A(2,3,10) 83.7872 calculate D2E/DX2 analytically ! ! A32 A(2,3,16) 127.3423 calculate D2E/DX2 analytically ! ! A33 A(7,3,8) 113.8148 calculate D2E/DX2 analytically ! ! A34 A(7,3,15) 122.6563 calculate D2E/DX2 analytically ! ! A35 A(7,3,16) 82.2416 calculate D2E/DX2 analytically ! ! A36 A(8,3,10) 131.0939 calculate D2E/DX2 analytically ! ! A37 A(8,3,15) 85.5564 calculate D2E/DX2 analytically ! ! A38 A(8,3,16) 87.0948 calculate D2E/DX2 analytically ! ! A39 A(10,3,15) 49.2431 calculate D2E/DX2 analytically ! ! A40 A(10,3,16) 48.8011 calculate D2E/DX2 analytically ! ! A41 A(15,3,16) 43.597 calculate D2E/DX2 analytically ! ! A42 A(2,9,4) 48.7968 calculate D2E/DX2 analytically ! ! A43 A(2,9,5) 49.2419 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 83.779 calculate D2E/DX2 analytically ! ! A45 A(2,9,12) 131.0902 calculate D2E/DX2 analytically ! ! A46 A(4,9,5) 43.5975 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 127.3497 calculate D2E/DX2 analytically ! ! A48 A(4,9,12) 87.1139 calculate D2E/DX2 analytically ! ! A49 A(4,9,13) 82.218 calculate D2E/DX2 analytically ! ! A50 A(5,9,12) 85.5384 calculate D2E/DX2 analytically ! ! A51 A(5,9,13) 122.6473 calculate D2E/DX2 analytically ! ! A52 A(10,9,12) 118.9946 calculate D2E/DX2 analytically ! ! A53 A(10,9,13) 118.8781 calculate D2E/DX2 analytically ! ! A54 A(12,9,13) 113.8164 calculate D2E/DX2 analytically ! ! A55 A(1,10,3) 53.571 calculate D2E/DX2 analytically ! ! A56 A(1,10,7) 59.4639 calculate D2E/DX2 analytically ! ! A57 A(1,10,11) 96.2126 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.365 calculate D2E/DX2 analytically ! ! A59 A(3,10,5) 59.462 calculate D2E/DX2 analytically ! ! A60 A(3,10,9) 96.2212 calculate D2E/DX2 analytically ! ! A61 A(3,10,14) 109.3465 calculate D2E/DX2 analytically ! ! A62 A(5,10,7) 54.8238 calculate D2E/DX2 analytically ! ! A63 A(5,10,11) 106.9323 calculate D2E/DX2 analytically ! ! A64 A(5,10,14) 86.7659 calculate D2E/DX2 analytically ! ! A65 A(7,10,9) 106.9309 calculate D2E/DX2 analytically ! ! A66 A(7,10,14) 86.7444 calculate D2E/DX2 analytically ! ! A67 A(9,10,11) 120.5082 calculate D2E/DX2 analytically ! ! A68 A(9,10,14) 118.1726 calculate D2E/DX2 analytically ! ! A69 A(11,10,14) 118.1682 calculate D2E/DX2 analytically ! ! A70 A(2,11,7) 49.2437 calculate D2E/DX2 analytically ! ! A71 A(2,11,8) 48.7999 calculate D2E/DX2 analytically ! ! A72 A(2,11,10) 83.7872 calculate D2E/DX2 analytically ! ! A73 A(2,11,16) 131.0871 calculate D2E/DX2 analytically ! ! A74 A(7,11,8) 43.5956 calculate D2E/DX2 analytically ! ! A75 A(7,11,15) 122.6585 calculate D2E/DX2 analytically ! ! A76 A(7,11,16) 85.5491 calculate D2E/DX2 analytically ! ! A77 A(8,11,10) 127.3406 calculate D2E/DX2 analytically ! ! A78 A(8,11,15) 82.2448 calculate D2E/DX2 analytically ! ! A79 A(8,11,16) 87.0895 calculate D2E/DX2 analytically ! ! A80 A(10,11,15) 118.8758 calculate D2E/DX2 analytically ! ! A81 A(10,11,16) 119.0005 calculate D2E/DX2 analytically ! ! A82 A(15,11,16) 113.8176 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.7522 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -18.1736 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) -134.0515 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) -113.6677 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,3) 35.8481 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,6) -164.5732 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,11) 79.5489 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,15) 99.9326 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,3) -43.6918 calculate D2E/DX2 analytically ! ! D10 D(10,1,2,6) 115.8869 calculate D2E/DX2 analytically ! ! D11 D(10,1,2,11) 0.0089 calculate D2E/DX2 analytically ! ! D12 D(10,1,2,15) 20.3927 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -67.2374 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,6) 92.3413 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,11) -23.5367 calculate D2E/DX2 analytically ! ! D16 D(12,1,2,15) -3.1529 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,3) 22.5779 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,7) 48.8687 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -0.0172 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,14) 122.7745 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,3) 146.0752 calculate D2E/DX2 analytically ! ! D22 D(4,1,10,7) 172.366 calculate D2E/DX2 analytically ! ! D23 D(4,1,10,11) 123.4801 calculate D2E/DX2 analytically ! ! D24 D(4,1,10,14) -113.7282 calculate D2E/DX2 analytically ! ! D25 D(12,1,10,3) 177.6115 calculate D2E/DX2 analytically ! ! D26 D(12,1,10,7) -156.0977 calculate D2E/DX2 analytically ! ! D27 D(12,1,10,11) 155.0164 calculate D2E/DX2 analytically ! ! D28 D(12,1,10,14) -82.1919 calculate D2E/DX2 analytically ! ! D29 D(13,1,10,3) 118.685 calculate D2E/DX2 analytically ! ! D30 D(13,1,10,7) 144.9759 calculate D2E/DX2 analytically ! ! D31 D(13,1,10,11) 96.0899 calculate D2E/DX2 analytically ! ! D32 D(13,1,10,14) -141.1184 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,7) -35.8299 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,8) 177.7711 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,10) 43.6949 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,16) 67.2828 calculate D2E/DX2 analytically ! ! D37 D(6,2,3,7) 164.5912 calculate D2E/DX2 analytically ! ! D38 D(6,2,3,8) 18.1922 calculate D2E/DX2 analytically ! ! D39 D(6,2,3,10) -115.884 calculate D2E/DX2 analytically ! ! D40 D(6,2,3,16) -92.2961 calculate D2E/DX2 analytically ! ! D41 D(9,2,3,7) -79.5164 calculate D2E/DX2 analytically ! ! D42 D(9,2,3,8) 134.0846 calculate D2E/DX2 analytically ! ! D43 D(9,2,3,10) 0.0085 calculate D2E/DX2 analytically ! ! D44 D(9,2,3,16) 23.5964 calculate D2E/DX2 analytically ! ! D45 D(13,2,3,7) -99.8901 calculate D2E/DX2 analytically ! ! D46 D(13,2,3,8) 113.7109 calculate D2E/DX2 analytically ! ! D47 D(13,2,3,10) -20.3653 calculate D2E/DX2 analytically ! ! D48 D(13,2,3,16) 3.2226 calculate D2E/DX2 analytically ! ! D49 D(3,2,9,4) 155.0181 calculate D2E/DX2 analytically ! ! D50 D(3,2,9,5) 96.0903 calculate D2E/DX2 analytically ! ! D51 D(3,2,9,10) -0.0163 calculate D2E/DX2 analytically ! ! D52 D(3,2,9,12) 123.4812 calculate D2E/DX2 analytically ! ! D53 D(6,2,9,4) -82.1876 calculate D2E/DX2 analytically ! ! D54 D(6,2,9,5) -141.1155 calculate D2E/DX2 analytically ! ! D55 D(6,2,9,10) 122.778 calculate D2E/DX2 analytically ! ! D56 D(6,2,9,12) -113.7245 calculate D2E/DX2 analytically ! ! D57 D(11,2,9,4) 177.6129 calculate D2E/DX2 analytically ! ! D58 D(11,2,9,5) 118.6851 calculate D2E/DX2 analytically ! ! D59 D(11,2,9,10) 22.5785 calculate D2E/DX2 analytically ! ! D60 D(11,2,9,12) 146.076 calculate D2E/DX2 analytically ! ! D61 D(15,2,9,4) -156.0962 calculate D2E/DX2 analytically ! ! D62 D(15,2,9,5) 144.976 calculate D2E/DX2 analytically ! ! D63 D(15,2,9,10) 48.8694 calculate D2E/DX2 analytically ! ! D64 D(15,2,9,12) 172.3669 calculate D2E/DX2 analytically ! ! D65 D(1,2,11,7) -96.0804 calculate D2E/DX2 analytically ! ! D66 D(1,2,11,8) -155.0033 calculate D2E/DX2 analytically ! ! D67 D(1,2,11,10) -0.0172 calculate D2E/DX2 analytically ! ! D68 D(1,2,11,16) -123.5296 calculate D2E/DX2 analytically ! ! D69 D(6,2,11,7) 141.1261 calculate D2E/DX2 analytically ! ! D70 D(6,2,11,8) 82.2033 calculate D2E/DX2 analytically ! ! D71 D(6,2,11,10) -122.8107 calculate D2E/DX2 analytically ! ! D72 D(6,2,11,16) 113.677 calculate D2E/DX2 analytically ! ! D73 D(9,2,11,7) -118.6415 calculate D2E/DX2 analytically ! ! D74 D(9,2,11,8) -177.5643 calculate D2E/DX2 analytically ! ! D75 D(9,2,11,10) -22.5783 calculate D2E/DX2 analytically ! ! D76 D(9,2,11,16) -146.0906 calculate D2E/DX2 analytically ! ! D77 D(13,2,11,7) -144.9287 calculate D2E/DX2 analytically ! ! D78 D(13,2,11,8) 156.1485 calculate D2E/DX2 analytically ! ! D79 D(13,2,11,10) -48.8655 calculate D2E/DX2 analytically ! ! D80 D(13,2,11,16) -172.3779 calculate D2E/DX2 analytically ! ! D81 D(9,2,13,1) 51.7599 calculate D2E/DX2 analytically ! ! D82 D(2,3,10,1) -22.5778 calculate D2E/DX2 analytically ! ! D83 D(2,3,10,5) -48.8651 calculate D2E/DX2 analytically ! ! D84 D(2,3,10,9) -0.0163 calculate D2E/DX2 analytically ! ! D85 D(2,3,10,14) -122.8105 calculate D2E/DX2 analytically ! ! D86 D(8,3,10,1) -146.0915 calculate D2E/DX2 analytically ! ! D87 D(8,3,10,5) -172.3787 calculate D2E/DX2 analytically ! ! D88 D(8,3,10,9) -123.53 calculate D2E/DX2 analytically ! ! D89 D(8,3,10,14) 113.6758 calculate D2E/DX2 analytically ! ! D90 D(15,3,10,1) -118.6411 calculate D2E/DX2 analytically ! ! D91 D(15,3,10,5) -144.9283 calculate D2E/DX2 analytically ! ! D92 D(15,3,10,9) -96.0796 calculate D2E/DX2 analytically ! ! D93 D(15,3,10,14) 141.1262 calculate D2E/DX2 analytically ! ! D94 D(16,3,10,1) -177.5656 calculate D2E/DX2 analytically ! ! D95 D(16,3,10,5) 156.1471 calculate D2E/DX2 analytically ! ! D96 D(16,3,10,9) -155.0042 calculate D2E/DX2 analytically ! ! D97 D(16,3,10,14) 82.2016 calculate D2E/DX2 analytically ! ! D98 D(11,3,15,2) 116.2821 calculate D2E/DX2 analytically ! ! D99 D(1,5,9,10) 116.2435 calculate D2E/DX2 analytically ! ! D100 D(3,7,10,11) 51.7262 calculate D2E/DX2 analytically ! ! D101 D(2,9,10,3) 0.0085 calculate D2E/DX2 analytically ! ! D102 D(2,9,10,7) 20.3922 calculate D2E/DX2 analytically ! ! D103 D(2,9,10,11) -43.6928 calculate D2E/DX2 analytically ! ! D104 D(2,9,10,14) 115.8836 calculate D2E/DX2 analytically ! ! D105 D(4,9,10,3) -23.5367 calculate D2E/DX2 analytically ! ! D106 D(4,9,10,7) -3.153 calculate D2E/DX2 analytically ! ! D107 D(4,9,10,11) -67.238 calculate D2E/DX2 analytically ! ! D108 D(4,9,10,14) 92.3384 calculate D2E/DX2 analytically ! ! D109 D(12,9,10,3) -134.056 calculate D2E/DX2 analytically ! ! D110 D(12,9,10,7) -113.6723 calculate D2E/DX2 analytically ! ! D111 D(12,9,10,11) -177.7573 calculate D2E/DX2 analytically ! ! D112 D(12,9,10,14) -18.1809 calculate D2E/DX2 analytically ! ! D113 D(13,9,10,3) 79.548 calculate D2E/DX2 analytically ! ! D114 D(13,9,10,7) 99.9317 calculate D2E/DX2 analytically ! ! D115 D(13,9,10,11) 35.8467 calculate D2E/DX2 analytically ! ! D116 D(13,9,10,14) -164.5769 calculate D2E/DX2 analytically ! ! D117 D(1,10,11,2) 0.0089 calculate D2E/DX2 analytically ! ! D118 D(1,10,11,8) 23.5975 calculate D2E/DX2 analytically ! ! D119 D(1,10,11,15) -79.5174 calculate D2E/DX2 analytically ! ! D120 D(1,10,11,16) 134.0774 calculate D2E/DX2 analytically ! ! D121 D(5,10,11,2) -20.3649 calculate D2E/DX2 analytically ! ! D122 D(5,10,11,8) 3.2237 calculate D2E/DX2 analytically ! ! D123 D(5,10,11,15) -99.8912 calculate D2E/DX2 analytically ! ! D124 D(5,10,11,16) 113.7035 calculate D2E/DX2 analytically ! ! D125 D(9,10,11,2) 43.6962 calculate D2E/DX2 analytically ! ! D126 D(9,10,11,8) 67.2848 calculate D2E/DX2 analytically ! ! D127 D(9,10,11,15) -35.8302 calculate D2E/DX2 analytically ! ! D128 D(9,10,11,16) 177.7646 calculate D2E/DX2 analytically ! ! D129 D(14,10,11,2) -115.8811 calculate D2E/DX2 analytically ! ! D130 D(14,10,11,8) -92.2925 calculate D2E/DX2 analytically ! ! D131 D(14,10,11,15) 164.5926 calculate D2E/DX2 analytically ! ! D132 D(14,10,11,16) 18.1873 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 0.981301 -1.206915 -0.235366 2 6 0 1.406214 -0.000837 0.307824 3 6 0 0.982785 1.205598 -0.235696 4 1 0 1.294827 -2.126470 0.227090 5 1 0 0.849742 -1.279103 -1.299049 6 1 0 1.775307 -0.000913 1.318409 7 1 0 0.851030 1.277564 -1.299380 8 1 0 1.297652 2.124943 0.226273 9 6 0 -0.983029 -1.205641 0.235344 10 6 0 -1.406349 0.001011 -0.307805 11 6 0 -0.981346 1.206869 0.235775 12 1 0 -1.297825 -2.124761 -0.227115 13 1 0 -0.851557 -1.278055 1.299029 14 1 0 -1.775390 0.001493 -1.318408 15 1 0 -0.849527 1.278596 1.299460 16 1 0 -1.294898 2.126654 -0.226206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389327 0.000000 3 C 2.412513 1.389314 0.000000 4 H 1.075986 2.130080 3.378494 0.000000 5 H 1.074217 2.127362 2.705949 1.801453 0.000000 6 H 2.121109 1.075877 2.121085 2.437177 3.056392 7 H 2.705870 2.127357 1.074227 3.756930 2.556668 8 H 3.378530 2.130112 1.075988 4.251414 3.756962 9 C 2.019941 2.676805 3.146486 2.456954 2.391403 10 C 2.676790 2.879151 2.676600 3.479747 2.776905 11 C 3.146475 2.676600 2.019925 4.036358 3.447988 12 H 2.457016 3.479805 4.036403 2.632139 2.544843 13 H 2.391401 2.776924 3.448003 2.544765 3.105548 14 H 3.198840 3.573128 3.198385 4.042651 2.920894 15 H 3.447519 2.776448 2.391527 4.164458 4.022635 16 H 4.036564 3.479571 2.456883 5.000123 4.165292 6 7 8 9 10 6 H 0.000000 7 H 3.056405 0.000000 8 H 2.437248 1.801427 0.000000 9 C 3.198877 3.447529 4.036629 0.000000 10 C 3.573164 2.776430 3.479647 1.389323 0.000000 11 C 3.198431 2.391506 2.456986 2.412510 1.389316 12 H 4.042711 4.164511 5.000205 1.075987 2.130070 13 H 2.920938 4.022651 4.165369 1.074223 2.127374 14 H 4.422698 2.920069 4.042112 2.121121 1.075877 15 H 2.920146 3.105780 2.545273 2.705845 2.127339 16 H 4.042096 2.545125 2.631741 3.378533 2.130126 11 12 13 14 15 11 C 0.000000 12 H 3.378488 0.000000 13 H 2.705956 1.801439 0.000000 14 H 2.121067 2.437200 3.056418 0.000000 15 H 1.074219 3.756893 2.556652 3.056379 0.000000 16 H 1.075987 4.251417 3.756986 2.437230 1.801449 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 -0.976667 1.206428 -0.256536 2 6 0 -1.412609 0.000128 0.277342 3 6 0 -0.976916 -1.206085 -0.256899 4 1 0 -1.300584 2.125819 0.199036 5 1 0 -0.822182 1.278696 -1.317127 6 1 0 -1.803459 0.000005 1.279713 7 1 0 -0.822162 -1.277972 -1.317487 8 1 0 -1.301228 -2.125595 0.198155 9 6 0 0.977030 1.206148 0.256525 10 6 0 1.412605 -0.000283 -0.277347 11 6 0 0.976565 -1.206362 0.256918 12 1 0 1.301282 2.125433 -0.199021 13 1 0 0.822559 1.278483 1.317120 14 1 0 1.803406 -0.000565 -1.279737 15 1 0 0.821821 -1.278169 1.317505 16 1 0 1.300498 -2.125983 -0.198178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904677 4.0347303 2.4718181 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 231.7676785040 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\nf710\Chem labs\COMP 3\chairts211.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) = -231.619322006 A.U. after 1 cycles Convg = 0.8792D-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 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.06D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.57D-12 7.07D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.83D-13 2.82D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.56D-14 7.54D-08. 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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.56D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50788 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87994 0.88837 0.89380 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12110 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61258 1.62728 1.67692 Alpha virt. eigenvalues -- 1.77699 1.95875 2.00074 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373421 0.438457 -0.112794 0.387649 0.397051 -0.042436 2 C 0.438457 5.303563 0.438442 -0.044487 -0.049698 0.407690 3 C -0.112794 0.438442 5.373454 0.003386 0.000551 -0.042442 4 H 0.387649 -0.044487 0.003386 0.471751 -0.024076 -0.002382 5 H 0.397051 -0.049698 0.000551 -0.024076 0.474405 0.002276 6 H -0.042436 0.407690 -0.042442 -0.002382 0.002276 0.468927 7 H 0.000552 -0.049699 0.397048 -0.000042 0.001854 0.002277 8 H 0.003386 -0.044478 0.387647 -0.000062 -0.000042 -0.002381 9 C 0.093266 -0.055829 -0.018446 -0.010557 -0.021054 0.000220 10 C -0.055834 -0.052675 -0.055858 0.001084 -0.006385 0.000011 11 C -0.018448 -0.055859 0.093276 0.000187 0.000461 0.000217 12 H -0.010555 0.001084 0.000187 -0.000291 -0.000568 -0.000016 13 H -0.021055 -0.006384 0.000461 -0.000568 0.000964 0.000401 14 H 0.000219 0.000011 0.000217 -0.000016 0.000401 0.000004 15 H 0.000462 -0.006390 -0.021049 -0.000011 -0.000005 0.000402 16 H 0.000187 0.001084 -0.010561 0.000000 -0.000011 -0.000017 7 8 9 10 11 12 1 C 0.000552 0.003386 0.093266 -0.055834 -0.018448 -0.010555 2 C -0.049699 -0.044478 -0.055829 -0.052675 -0.055859 0.001084 3 C 0.397048 0.387647 -0.018446 -0.055858 0.093276 0.000187 4 H -0.000042 -0.000062 -0.010557 0.001084 0.000187 -0.000291 5 H 0.001854 -0.000042 -0.021054 -0.006385 0.000461 -0.000568 6 H 0.002277 -0.002381 0.000220 0.000011 0.000217 -0.000016 7 H 0.474418 -0.024077 0.000462 -0.006390 -0.021052 -0.000011 8 H -0.024077 0.471732 0.000187 0.001084 -0.010557 0.000000 9 C 0.000462 0.000187 5.373411 0.438457 -0.112796 0.387650 10 C -0.006390 0.001084 0.438457 5.303566 0.438443 -0.044488 11 C -0.021052 -0.010557 -0.112796 0.438443 5.373461 0.003387 12 H -0.000011 0.000000 0.387650 -0.044488 0.003387 0.471754 13 H -0.000005 -0.000011 0.397049 -0.049695 0.000551 -0.024078 14 H 0.000402 -0.000017 -0.042434 0.407690 -0.042445 -0.002382 15 H 0.000964 -0.000566 0.000552 -0.049702 0.397049 -0.000042 16 H -0.000566 -0.000291 0.003386 -0.044477 0.387647 -0.000062 13 14 15 16 1 C -0.021055 0.000219 0.000462 0.000187 2 C -0.006384 0.000011 -0.006390 0.001084 3 C 0.000461 0.000217 -0.021049 -0.010561 4 H -0.000568 -0.000016 -0.000011 0.000000 5 H 0.000964 0.000401 -0.000005 -0.000011 6 H 0.000401 0.000004 0.000402 -0.000017 7 H -0.000005 0.000402 0.000964 -0.000566 8 H -0.000011 -0.000017 -0.000566 -0.000291 9 C 0.397049 -0.042434 0.000552 0.003386 10 C -0.049695 0.407690 -0.049702 -0.044477 11 C 0.000551 -0.042445 0.397049 0.387647 12 H -0.024078 -0.002382 -0.000042 -0.000062 13 H 0.474409 0.002276 0.001854 -0.000042 14 H 0.002276 0.468930 0.002277 -0.002381 15 H 0.001854 0.002277 0.474409 -0.024074 16 H -0.000042 -0.002381 -0.024074 0.471726 Mulliken atomic charges: 1 1 C -0.433526 2 C -0.224832 3 C -0.433520 4 H 0.218435 5 H 0.223875 6 H 0.207250 7 H 0.223867 8 H 0.218448 9 C -0.433522 10 C -0.224831 11 C -0.433522 12 H 0.218433 13 H 0.223873 14 H 0.207248 15 H 0.223870 16 H 0.218453 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008784 2 C -0.017582 3 C 0.008795 9 C 0.008785 10 C -0.017583 11 C 0.008801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084203 2 C -0.212610 3 C 0.084245 4 H 0.018065 5 H -0.009709 6 H 0.027447 7 H -0.009725 8 H 0.018080 9 C 0.084243 10 C -0.212617 11 C 0.084212 12 H 0.018058 13 H -0.009713 14 H 0.027447 15 H -0.009717 16 H 0.018090 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092560 2 C -0.185163 3 C 0.092600 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092589 10 C -0.185170 11 C 0.092585 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3839 YY= -35.6401 ZZ= -36.8782 XY= 0.0015 XZ= -2.0272 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4165 YY= 3.3273 ZZ= 2.0892 XY= 0.0015 XZ= -2.0272 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0014 XXZ= 0.0003 XZZ= 0.0001 YZZ= 0.0013 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6159 YYYY= -308.2545 ZZZZ= -86.4851 XXXY= 0.0108 XXXZ= -13.2192 YYYX= 0.0041 YYYZ= 0.0031 ZZZX= -2.6622 ZZZY= 0.0007 XXYY= -111.4664 XXZZ= -73.4694 YYZZ= -68.8280 XXYZ= 0.0009 YYXZ= -4.0319 ZZXY= 0.0001 N-N= 2.317676785040D+02 E-N=-1.001875674453D+03 KE= 2.312270768757D+02 Exact polarizability: 64.170 0.002 70.930 -5.818 0.001 49.758 Approx polarizability: 63.902 0.001 69.179 -7.410 0.001 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0580 -4.9711 -4.5579 0.0009 0.0009 0.0010 Low frequencies --- 4.1257 209.4952 396.1846 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0580 209.4952 396.1846 Red. masses -- 9.8831 2.2185 6.7578 Frc consts -- 3.8968 0.0574 0.6250 IR Inten -- 5.9229 1.5687 0.0000 Raman Activ -- 0.0000 0.0000 16.8050 Depolar (P) -- 0.7482 0.3286 0.3856 Depolar (U) -- 0.8560 0.4947 0.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 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 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.20 0.04 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 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 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2724 421.9425 496.9454 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0000 6.3612 0.0000 Raman Activ -- 17.1893 0.0001 3.8597 Depolar (P) -- 0.7500 0.7500 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1231 575.0056 876.0989 Red. masses -- 1.5773 2.6391 1.6035 Frc consts -- 0.2592 0.5141 0.7251 IR Inten -- 1.2861 0.0000 172.4109 Raman Activ -- 0.0000 36.2658 0.0003 Depolar (P) -- 0.7488 0.7496 0.7225 Depolar (U) -- 0.8564 0.8569 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.12 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 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 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.7146 905.2963 909.7337 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6300 0.5706 0.5583 IR Inten -- 0.0055 30.2643 0.0001 Raman Activ -- 9.7658 0.0000 0.7445 Depolar (P) -- 0.7211 0.7357 0.7500 Depolar (U) -- 0.8380 0.8477 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 4 1 0.30 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.26 9 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 14 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2543 1086.9838 1097.1751 Red. masses -- 1.2976 1.9490 1.2746 Frc consts -- 0.7942 1.3567 0.9040 IR Inten -- 3.4375 0.0000 38.3513 Raman Activ -- 0.0000 36.7040 0.0000 Depolar (P) -- 0.2465 0.1279 0.6091 Depolar (U) -- 0.3955 0.2268 0.7571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 3 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 6 1 0.00 -0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 7 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 8 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 9 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 10 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 11 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 12 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -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 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 15 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5439 1135.3520 1137.5726 Red. masses -- 1.0523 1.7009 1.0262 Frc consts -- 0.7605 1.2918 0.7824 IR Inten -- 0.0001 4.3731 2.7745 Raman Activ -- 3.5610 0.0000 0.0000 Depolar (P) -- 0.7500 0.7308 0.6113 Depolar (U) -- 0.8571 0.8444 0.7587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 4 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 5 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 6 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 7 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.05 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 11 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 12 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.05 13 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 14 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0391 1222.2153 1247.5768 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0179 12.6321 7.7080 Depolar (P) -- 0.6669 0.0871 0.7500 Depolar (U) -- 0.8002 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 4 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 5 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 12 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 13 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.3447 1367.9422 1391.4168 Red. masses -- 1.3419 1.4598 1.8715 Frc consts -- 1.2698 1.6095 2.1347 IR Inten -- 6.2367 2.9536 0.0000 Raman Activ -- 0.0000 0.0000 23.9092 Depolar (P) -- 0.6467 0.6042 0.2114 Depolar (U) -- 0.7855 0.7533 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 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 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 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 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9882 1414.3136 1575.2569 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6045 2.3118 2.0470 IR Inten -- 0.0000 1.1674 4.8920 Raman Activ -- 26.1147 0.0006 0.0000 Depolar (P) -- 0.7500 0.7500 0.7485 Depolar (U) -- 0.8571 0.8571 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.05 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 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9694 1677.6854 1679.4075 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3747 2.0323 IR Inten -- 0.0000 0.2016 11.5274 Raman Activ -- 18.2419 0.0002 0.0000 Depolar (P) -- 0.7500 0.7498 0.7459 Depolar (U) -- 0.8571 0.8570 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 4 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.05 6 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 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 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6461 1731.9014 3299.2311 Red. masses -- 1.2184 2.5152 1.0606 Frc consts -- 2.0276 4.4450 6.8017 IR Inten -- 0.0000 0.0000 18.9625 Raman Activ -- 18.7704 3.2958 0.0011 Depolar (P) -- 0.7470 0.7500 0.7274 Depolar (U) -- 0.8552 0.8571 0.8422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.32 0.16 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.25 6 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 7 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.26 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.17 9 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 11 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.11 -0.32 0.17 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.25 14 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.11 0.32 0.17 34 35 36 A A A Frequencies -- 3299.7849 3303.9759 3306.1613 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8413 6.8078 IR Inten -- 0.0004 0.0001 42.1664 Raman Activ -- 48.8280 146.6458 0.0005 Depolar (P) -- 0.7500 0.2774 0.4854 Depolar (U) -- 0.8571 0.4344 0.6535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 6 1 0.00 0.00 0.00 -0.15 0.00 0.36 0.00 0.00 0.00 7 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 8 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 13 1 -0.05 0.01 0.32 0.04 -0.01 -0.22 -0.06 0.02 0.33 14 1 0.00 0.00 0.00 0.15 0.00 -0.36 0.00 0.00 0.00 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.6842 3319.3321 3372.6108 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0323 7.4698 IR Inten -- 26.7402 0.0000 6.2005 Raman Activ -- 0.0000 322.4647 0.0003 Depolar (P) -- 0.3561 0.1389 0.5549 Depolar (U) -- 0.5251 0.2439 0.7138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 0.08 0.04 -0.04 0.13 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.22 0.04 0.02 -0.26 -0.06 -0.03 0.36 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 0.06 -0.03 -0.36 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 12 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.2109 3378.6234 3383.1168 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0001 0.0004 43.2929 Raman Activ -- 124.5410 93.2951 0.0013 Depolar (P) -- 0.6453 0.7495 0.7448 Depolar (U) -- 0.7844 0.8568 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 1 -0.09 0.27 0.13 -0.10 0.29 0.14 0.09 -0.27 -0.13 5 1 -0.05 -0.03 0.33 -0.06 -0.03 0.39 0.06 0.03 -0.37 6 1 -0.06 0.00 0.16 0.00 0.00 0.01 0.06 0.00 -0.16 7 1 -0.06 0.03 0.37 0.05 -0.02 -0.35 0.06 -0.03 -0.36 8 1 -0.10 -0.30 0.14 0.09 0.26 -0.12 0.09 0.27 -0.13 9 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.01 0.02 0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 12 1 0.10 0.30 -0.14 -0.09 -0.26 0.12 0.09 0.27 -0.13 13 1 0.06 -0.03 -0.37 -0.05 0.02 0.35 0.06 -0.03 -0.36 14 1 0.06 0.00 -0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 15 1 0.05 0.03 -0.32 0.06 0.03 -0.40 0.06 0.03 -0.36 16 1 0.09 -0.27 -0.13 0.10 -0.30 -0.14 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14974 447.30158 730.12703 X 0.99990 0.00010 -0.01385 Y -0.00010 1.00000 0.00000 Z 0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59047 4.03473 2.47182 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.9 (Joules/Mol) 95.77434 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.02 603.24 607.08 714.99 (Kelvin) 759.85 827.30 1260.51 1261.40 1302.52 1308.90 1466.48 1563.93 1578.59 1593.51 1633.52 1636.71 1676.23 1758.49 1794.98 1823.42 1968.16 2001.94 2031.53 2034.88 2266.44 2310.63 2413.81 2416.29 2418.07 2491.82 4746.85 4747.65 4753.68 4756.82 4771.96 4775.77 4852.43 4860.49 4861.08 4867.54 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810391D-57 -57.091305 -131.457589 Total V=0 0.129328D+14 13.111692 30.190787 Vib (Bot) 0.216159D-69 -69.665228 -160.410114 Vib (Bot) 1 0.948262D+00 -0.023072 -0.053124 Vib (Bot) 2 0.451135D+00 -0.345693 -0.795989 Vib (Bot) 3 0.419028D+00 -0.377757 -0.869817 Vib (Bot) 4 0.415527D+00 -0.381401 -0.878208 Vib (Bot) 5 0.331622D+00 -0.479356 -1.103759 Vib (Bot) 6 0.303354D+00 -0.518050 -1.192854 Vib (Bot) 7 0.266334D+00 -0.574573 -1.323003 Vib (V=0) 0.344961D+01 0.537770 1.238261 Vib (V=0) 1 0.157201D+01 0.196455 0.452354 Vib (V=0) 2 0.117344D+01 0.069461 0.159940 Vib (V=0) 3 0.115237D+01 0.061591 0.141819 Vib (V=0) 4 0.115012D+01 0.060745 0.139871 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108483D+01 0.035361 0.081421 Vib (V=0) 7 0.106651D+01 0.027965 0.064392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128270D+06 5.108125 11.761892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033566 0.000039186 -0.000069732 2 6 -0.000165376 -0.000010695 0.000089400 3 6 0.000037378 -0.000027803 -0.000071996 4 1 -0.000023637 -0.000014896 0.000001715 5 1 0.000053818 0.000003776 -0.000028741 6 1 0.000085116 -0.000000351 -0.000036753 7 1 0.000052784 -0.000005751 -0.000021629 8 1 -0.000028663 0.000010565 0.000011663 9 6 -0.000038525 0.000037046 0.000075098 10 6 0.000166264 0.000002158 -0.000090542 11 6 -0.000028985 -0.000029326 0.000065031 12 1 0.000029656 -0.000015687 -0.000005292 13 1 -0.000055079 0.000007710 0.000024973 14 1 -0.000086766 -0.000005262 0.000037366 15 1 -0.000051860 -0.000000530 0.000026267 16 1 0.000020313 0.000009861 -0.000006827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166264 RMS 0.000053197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027828 RMS 0.000007869 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00772 0.00812 0.01056 0.01377 Eigenvalues --- 0.01540 0.01627 0.01649 0.01671 0.01719 Eigenvalues --- 0.02068 0.02104 0.02385 0.02423 0.02622 Eigenvalues --- 0.03081 0.03568 0.03666 0.05117 0.06303 Eigenvalues --- 0.06349 0.06999 0.08607 0.19809 0.23522 Eigenvalues --- 0.23616 0.25289 0.26344 0.26527 0.26731 Eigenvalues --- 0.28236 0.29834 0.31413 0.31583 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R25 R20 1 -0.30515 0.30513 -0.20030 0.20025 -0.19978 R19 R24 R7 R18 R21 1 0.19972 0.12196 -0.12191 0.11937 -0.11931 Angle between quadratic step and forces= 36.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029246 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R4 3.81713 0.00001 0.00000 0.00093 0.00093 3.81806 R5 5.05840 -0.00001 0.00000 -0.00006 -0.00006 5.05834 R6 4.64309 0.00000 0.00000 0.00022 0.00022 4.64331 R7 4.51909 0.00003 0.00000 0.00161 0.00161 4.52070 R8 2.62542 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R9 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R10 5.05843 -0.00001 0.00000 -0.00009 -0.00009 5.05834 R11 5.05804 -0.00001 0.00000 0.00030 0.00030 5.05834 R12 5.24762 0.00000 0.00000 -0.00010 -0.00010 5.24753 R13 5.24673 0.00000 0.00000 0.00080 0.00080 5.24753 R14 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R15 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R16 5.05804 -0.00001 0.00000 0.00030 0.00030 5.05834 R17 3.81710 0.00001 0.00000 0.00096 0.00096 3.81806 R18 4.51933 0.00003 0.00000 0.00137 0.00137 4.52070 R19 4.64284 0.00000 0.00000 0.00047 0.00047 4.64331 R20 4.64297 0.00000 0.00000 0.00034 0.00034 4.64331 R21 4.51910 0.00003 0.00000 0.00160 0.00160 4.52070 R22 5.24759 0.00000 0.00000 -0.00006 -0.00006 5.24753 R23 5.24669 0.00000 0.00000 0.00084 0.00084 5.24753 R24 4.51929 0.00002 0.00000 0.00141 0.00141 4.52070 R25 4.64303 0.00000 0.00000 0.00028 0.00028 4.64331 R26 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R27 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R28 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R29 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R30 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R31 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.07686 0.00000 0.00000 0.00022 0.00022 2.07707 A2 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A3 1.46223 0.00000 0.00000 -0.00007 -0.00007 1.46216 A4 2.22267 0.00000 0.00000 -0.00039 -0.00039 2.22228 A5 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A6 2.28789 -0.00001 0.00000 -0.00025 -0.00026 2.28763 A7 1.52037 -0.00001 0.00000 -0.00056 -0.00056 1.51981 A8 1.49285 0.00000 0.00000 0.00012 0.00012 1.49297 A9 1.43500 0.00001 0.00000 0.00069 0.00069 1.43568 A10 2.14061 0.00001 0.00000 0.00031 0.00031 2.14092 A11 0.85166 0.00000 0.00000 0.00003 0.00003 0.85169 A12 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A13 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A14 2.10327 0.00000 0.00000 -0.00013 -0.00013 2.10314 A15 2.06248 0.00000 0.00000 0.00035 0.00035 2.06283 A16 1.67937 0.00000 0.00000 0.00007 0.00007 1.67943 A17 1.86627 0.00000 0.00000 0.00013 0.00013 1.86640 A18 2.06246 0.00000 0.00000 0.00037 0.00037 2.06283 A19 1.67922 0.00000 0.00000 0.00021 0.00021 1.67943 A20 1.86632 0.00000 0.00000 0.00008 0.00008 1.86640 A21 1.90881 0.00001 0.00000 0.00082 0.00082 1.90962 A22 1.90851 0.00001 0.00000 0.00111 0.00111 1.90962 A23 1.51438 0.00001 0.00000 0.00082 0.00082 1.51520 A24 1.51404 0.00001 0.00000 0.00116 0.00116 1.51520 A25 0.93499 0.00000 0.00000 -0.00009 -0.00009 0.93489 A26 1.03782 0.00000 0.00000 -0.00021 -0.00021 1.03761 A27 1.03781 -0.00001 0.00000 -0.00020 -0.00020 1.03761 A28 0.95684 -0.00001 0.00000 -0.00033 -0.00033 0.95651 A29 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A30 2.07693 0.00000 0.00000 0.00015 0.00015 2.07707 A31 1.46236 0.00000 0.00000 -0.00020 -0.00020 1.46216 A32 2.22254 0.00000 0.00000 -0.00026 -0.00027 2.22228 A33 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A34 2.14076 0.00001 0.00000 0.00016 0.00016 2.14092 A35 1.43539 0.00001 0.00000 0.00030 0.00030 1.43568 A36 2.28802 -0.00001 0.00000 -0.00039 -0.00039 2.28763 A37 1.49324 0.00000 0.00000 -0.00027 -0.00027 1.49297 A38 1.52009 -0.00001 0.00000 -0.00028 -0.00028 1.51981 A39 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A40 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A41 0.76091 0.00000 0.00000 -0.00014 -0.00014 0.76077 A42 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A43 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A44 1.46222 0.00000 0.00000 -0.00006 -0.00006 1.46216 A45 2.28795 -0.00001 0.00000 -0.00032 -0.00032 2.28763 A46 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A47 2.22267 0.00000 0.00000 -0.00039 -0.00039 2.22228 A48 1.52042 -0.00001 0.00000 -0.00062 -0.00062 1.51981 A49 1.43497 0.00001 0.00000 0.00071 0.00071 1.43568 A50 1.49293 0.00000 0.00000 0.00005 0.00005 1.49297 A51 2.14060 0.00001 0.00000 0.00032 0.00032 2.14092 A52 2.07685 0.00000 0.00000 0.00023 0.00023 2.07707 A53 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A54 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A55 0.93499 0.00000 0.00000 -0.00010 -0.00010 0.93489 A56 1.03784 -0.00001 0.00000 -0.00023 -0.00023 1.03761 A57 1.67923 0.00000 0.00000 0.00021 0.00021 1.67943 A58 1.90878 0.00001 0.00000 0.00084 0.00084 1.90962 A59 1.03781 0.00000 0.00000 -0.00020 -0.00020 1.03761 A60 1.67938 0.00000 0.00000 0.00006 0.00006 1.67943 A61 1.90846 0.00001 0.00000 0.00117 0.00117 1.90962 A62 0.95686 -0.00001 0.00000 -0.00034 -0.00034 0.95651 A63 1.86632 0.00000 0.00000 0.00008 0.00008 1.86640 A64 1.51435 0.00001 0.00000 0.00085 0.00085 1.51520 A65 1.86630 0.00000 0.00000 0.00011 0.00011 1.86640 A66 1.51398 0.00001 0.00000 0.00123 0.00122 1.51520 A67 2.10327 0.00000 0.00000 -0.00012 -0.00012 2.10314 A68 2.06250 0.00000 0.00000 0.00033 0.00033 2.06283 A69 2.06243 0.00001 0.00000 0.00040 0.00040 2.06283 A70 0.85946 0.00000 0.00000 -0.00016 -0.00016 0.85930 A71 0.85172 0.00000 0.00000 -0.00003 -0.00003 0.85169 A72 1.46236 0.00000 0.00000 -0.00020 -0.00020 1.46216 A73 2.28790 0.00000 0.00000 -0.00027 -0.00027 2.28763 A74 0.76089 0.00000 0.00000 -0.00011 -0.00011 0.76077 A75 2.14079 0.00001 0.00000 0.00012 0.00012 2.14092 A76 1.49311 0.00000 0.00000 -0.00014 -0.00014 1.49297 A77 2.22251 0.00000 0.00000 -0.00023 -0.00023 2.22228 A78 1.43544 0.00001 0.00000 0.00024 0.00024 1.43568 A79 1.52000 -0.00001 0.00000 -0.00019 -0.00019 1.51981 A80 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A81 2.07695 0.00000 0.00000 0.00012 0.00012 2.07707 A82 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 -3.10236 0.00000 0.00000 -0.00032 -0.00032 -3.10268 D2 -0.31719 0.00002 0.00000 0.00162 0.00162 -0.31557 D3 -2.33964 0.00001 0.00000 0.00012 0.00012 -2.33952 D4 -1.98388 0.00001 0.00000 0.00004 0.00004 -1.98384 D5 0.62567 0.00000 0.00000 -0.00064 -0.00064 0.62503 D6 -2.87234 0.00002 0.00000 0.00131 0.00131 -2.87104 D7 1.38839 0.00001 0.00000 -0.00020 -0.00020 1.38819 D8 1.74415 0.00001 0.00000 -0.00028 -0.00028 1.74388 D9 -0.76257 -0.00001 0.00000 -0.00059 -0.00059 -0.76316 D10 2.02261 0.00001 0.00000 0.00135 0.00135 2.02396 D11 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D12 0.35592 0.00000 0.00000 -0.00024 -0.00024 0.35568 D13 -1.17351 -0.00002 0.00000 -0.00130 -0.00130 -1.17482 D14 1.61166 0.00001 0.00000 0.00064 0.00064 1.61230 D15 -0.41079 -0.00001 0.00000 -0.00086 -0.00086 -0.41166 D16 -0.05503 0.00000 0.00000 -0.00094 -0.00094 -0.05597 D17 0.39406 0.00001 0.00000 0.00028 0.00028 0.39434 D18 0.85292 0.00001 0.00000 0.00031 0.00031 0.85323 D19 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D20 2.14282 0.00001 0.00000 0.00115 0.00115 2.14397 D21 2.54949 0.00000 0.00000 0.00040 0.00040 2.54989 D22 3.00835 0.00000 0.00000 0.00043 0.00043 3.00879 D23 2.15513 0.00000 0.00000 0.00042 0.00042 2.15555 D24 -1.98493 0.00001 0.00000 0.00127 0.00127 -1.98366 D25 3.09991 0.00000 0.00000 -0.00060 -0.00060 3.09930 D26 -2.72442 0.00000 0.00000 -0.00057 -0.00057 -2.72499 D27 2.70555 -0.00001 0.00000 -0.00058 -0.00058 2.70496 D28 -1.43452 0.00000 0.00000 0.00027 0.00027 -1.43425 D29 2.07144 0.00000 0.00000 -0.00047 -0.00047 2.07097 D30 2.53031 0.00000 0.00000 -0.00044 -0.00044 2.52987 D31 1.67709 -0.00001 0.00000 -0.00045 -0.00045 1.67663 D32 -2.46298 0.00000 0.00000 0.00040 0.00040 -2.46258 D33 -0.62535 0.00000 0.00000 0.00032 0.00032 -0.62503 D34 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D35 0.76262 0.00001 0.00000 0.00054 0.00054 0.76316 D36 1.17431 0.00001 0.00000 0.00051 0.00051 1.17482 D37 2.87266 -0.00002 0.00000 -0.00162 -0.00162 2.87104 D38 0.31751 -0.00002 0.00000 -0.00195 -0.00195 0.31557 D39 -2.02256 -0.00001 0.00000 -0.00140 -0.00140 -2.02396 D40 -1.61087 -0.00001 0.00000 -0.00143 -0.00143 -1.61230 D41 -1.38782 -0.00001 0.00000 -0.00037 -0.00037 -1.38819 D42 2.34022 -0.00001 0.00000 -0.00069 -0.00069 2.33952 D43 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D44 0.41183 0.00000 0.00000 -0.00018 -0.00018 0.41166 D45 -1.74341 -0.00001 0.00000 -0.00046 -0.00046 -1.74388 D46 1.98463 -0.00001 0.00000 -0.00079 -0.00079 1.98384 D47 -0.35544 0.00000 0.00000 -0.00024 -0.00024 -0.35568 D48 0.05624 0.00000 0.00000 -0.00027 -0.00027 0.05597 D49 2.70558 -0.00001 0.00000 -0.00061 -0.00061 2.70496 D50 1.67709 -0.00001 0.00000 -0.00046 -0.00046 1.67663 D51 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D52 2.15515 0.00000 0.00000 0.00040 0.00040 2.15555 D53 -1.43444 0.00000 0.00000 0.00020 0.00020 -1.43425 D54 -2.46293 0.00000 0.00000 0.00035 0.00035 -2.46258 D55 2.14288 0.00001 0.00000 0.00109 0.00109 2.14397 D56 -1.98487 0.00001 0.00000 0.00121 0.00121 -1.98366 D57 3.09993 0.00000 0.00000 -0.00063 -0.00063 3.09930 D58 2.07145 0.00000 0.00000 -0.00047 -0.00047 2.07097 D59 0.39407 0.00000 0.00000 0.00027 0.00027 0.39434 D60 2.54951 0.00000 0.00000 0.00039 0.00039 2.54989 D61 -2.72439 0.00000 0.00000 -0.00060 -0.00060 -2.72499 D62 2.53031 0.00000 0.00000 -0.00044 -0.00044 2.52987 D63 0.85293 0.00001 0.00000 0.00030 0.00030 0.85323 D64 3.00837 0.00000 0.00000 0.00042 0.00042 3.00879 D65 -1.67692 0.00001 0.00000 0.00029 0.00029 -1.67663 D66 -2.70532 0.00001 0.00000 0.00035 0.00035 -2.70496 D67 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D68 -2.15600 0.00000 0.00000 0.00044 0.00044 -2.15555 D69 2.46312 0.00000 0.00000 -0.00053 -0.00053 2.46258 D70 1.43472 0.00000 0.00000 -0.00047 -0.00047 1.43425 D71 -2.14345 -0.00001 0.00000 -0.00052 -0.00052 -2.14397 D72 1.98404 0.00000 0.00000 -0.00038 -0.00038 1.98366 D73 -2.07068 0.00000 0.00000 -0.00029 -0.00029 -2.07097 D74 -3.09908 0.00000 0.00000 -0.00022 -0.00022 -3.09930 D75 -0.39407 0.00000 0.00000 -0.00027 -0.00027 -0.39434 D76 -2.54976 0.00000 0.00000 -0.00013 -0.00013 -2.54989 D77 -2.52948 0.00000 0.00000 -0.00038 -0.00038 -2.52987 D78 2.72530 0.00000 0.00000 -0.00032 -0.00032 2.72499 D79 -0.85286 -0.00001 0.00000 -0.00037 -0.00037 -0.85323 D80 -3.00856 0.00000 0.00000 -0.00023 -0.00023 -3.00879 D81 0.90338 -0.00001 0.00000 -0.00057 -0.00057 0.90281 D82 -0.39406 0.00000 0.00000 -0.00028 -0.00028 -0.39434 D83 -0.85286 -0.00001 0.00000 -0.00038 -0.00038 -0.85323 D84 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D85 -2.14345 -0.00001 0.00000 -0.00052 -0.00052 -2.14397 D86 -2.54978 0.00000 0.00000 -0.00012 -0.00012 -2.54989 D87 -3.00858 0.00000 0.00000 -0.00021 -0.00021 -3.00879 D88 -2.15600 0.00000 0.00000 0.00045 0.00045 -2.15555 D89 1.98402 0.00000 0.00000 -0.00036 -0.00036 1.98366 D90 -2.07068 0.00000 0.00000 -0.00029 -0.00029 -2.07097 D91 -2.52948 0.00000 0.00000 -0.00039 -0.00039 -2.52987 D92 -1.67691 0.00001 0.00000 0.00027 0.00027 -1.67663 D93 2.46312 0.00000 0.00000 -0.00054 -0.00054 2.46258 D94 -3.09911 0.00000 0.00000 -0.00020 -0.00020 -3.09930 D95 2.72528 0.00000 0.00000 -0.00029 -0.00029 2.72499 D96 -2.70533 0.00001 0.00000 0.00037 0.00037 -2.70496 D97 1.43469 0.00000 0.00000 -0.00044 -0.00044 1.43425 D98 2.02951 0.00000 0.00000 -0.00010 -0.00010 2.02941 D99 2.02883 0.00000 0.00000 0.00057 0.00057 2.02941 D100 0.90279 -0.00001 0.00000 0.00002 0.00002 0.90281 D101 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D102 0.35591 0.00000 0.00000 -0.00023 -0.00023 0.35568 D103 -0.76258 -0.00001 0.00000 -0.00058 -0.00058 -0.76316 D104 2.02255 0.00001 0.00000 0.00141 0.00141 2.02396 D105 -0.41079 -0.00001 0.00000 -0.00086 -0.00086 -0.41166 D106 -0.05503 0.00000 0.00000 -0.00094 -0.00094 -0.05597 D107 -1.17352 -0.00001 0.00000 -0.00129 -0.00129 -1.17482 D108 1.61161 0.00001 0.00000 0.00069 0.00069 1.61230 D109 -2.33972 0.00001 0.00000 0.00019 0.00019 -2.33952 D110 -1.98396 0.00001 0.00000 0.00012 0.00012 -1.98384 D111 -3.10245 0.00000 0.00000 -0.00023 -0.00023 -3.10268 D112 -0.31732 0.00002 0.00000 0.00175 0.00175 -0.31557 D113 1.38837 0.00001 0.00000 -0.00018 -0.00018 1.38819 D114 1.74414 0.00001 0.00000 -0.00026 -0.00026 1.74388 D115 0.62564 0.00000 0.00000 -0.00061 -0.00061 0.62503 D116 -2.87241 0.00002 0.00000 0.00137 0.00137 -2.87104 D117 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D118 0.41185 0.00000 0.00000 -0.00020 -0.00020 0.41166 D119 -1.38784 -0.00001 0.00000 -0.00035 -0.00035 -1.38819 D120 2.34009 -0.00001 0.00000 -0.00057 -0.00057 2.33952 D121 -0.35543 0.00000 0.00000 -0.00025 -0.00025 -0.35568 D122 0.05626 0.00000 0.00000 -0.00029 -0.00029 0.05597 D123 -1.74343 -0.00001 0.00000 -0.00045 -0.00045 -1.74388 D124 1.98450 -0.00001 0.00000 -0.00066 -0.00066 1.98384 D125 0.76264 0.00001 0.00000 0.00052 0.00052 0.76316 D126 1.17434 0.00001 0.00000 0.00047 0.00047 1.17482 D127 -0.62535 0.00000 0.00000 0.00032 0.00032 -0.62503 D128 3.10258 0.00000 0.00000 0.00011 0.00011 3.10268 D129 -2.02251 -0.00001 0.00000 -0.00145 -0.00145 -2.02396 D130 -1.61081 -0.00001 0.00000 -0.00149 -0.00149 -1.61230 D131 2.87268 -0.00002 0.00000 -0.00165 -0.00165 2.87104 D132 0.31743 -0.00002 0.00000 -0.00186 -0.00186 0.31557 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.714601D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.457 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3914 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,11) 2.6766 -DE/DX = 0.0 ! ! R12 R(2,13) 2.7769 -DE/DX = 0.0 ! ! R13 R(2,15) 2.7764 -DE/DX = 0.0 ! ! R14 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(3,8) 1.076 -DE/DX = 0.0 ! ! R16 R(3,10) 2.6766 -DE/DX = 0.0 ! ! R17 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R18 R(3,15) 2.3915 -DE/DX = 0.0 ! ! R19 R(3,16) 2.4569 -DE/DX = 0.0 ! ! R20 R(4,9) 2.457 -DE/DX = 0.0 ! ! R21 R(5,9) 2.3914 -DE/DX = 0.0 ! ! R22 R(5,10) 2.7769 -DE/DX = 0.0 ! ! R23 R(7,10) 2.7764 -DE/DX = 0.0 ! ! R24 R(7,11) 2.3915 -DE/DX = 0.0 ! ! R25 R(8,11) 2.457 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,12) 1.076 -DE/DX = 0.0 ! ! R28 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R30 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(11,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.9953 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8772 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7796 -DE/DX = 0.0 ! ! A4 A(2,1,12) 127.3494 -DE/DX = 0.0 ! ! A5 A(4,1,5) 113.8183 -DE/DX = 0.0 ! ! A6 A(4,1,10) 131.0863 -DE/DX = 0.0 ! ! A7 A(4,1,12) 87.1107 -DE/DX = 0.0 ! ! A8 A(4,1,13) 85.5341 -DE/DX = 0.0 ! ! A9 A(5,1,12) 82.2193 -DE/DX = 0.0 ! ! A10 A(5,1,13) 122.6478 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.7963 -DE/DX = 0.0 ! ! A12 A(10,1,13) 49.2424 -DE/DX = 0.0 ! ! A13 A(12,1,13) 43.5965 -DE/DX = 0.0 ! ! A14 A(1,2,3) 120.5084 -DE/DX = 0.0 ! ! A15 A(1,2,6) 118.1712 -DE/DX = 0.0 ! ! A16 A(1,2,11) 96.2206 -DE/DX = 0.0 ! ! A17 A(1,2,15) 106.9294 -DE/DX = 0.0 ! ! A18 A(3,2,6) 118.1701 -DE/DX = 0.0 ! ! A19 A(3,2,9) 96.2125 -DE/DX = 0.0 ! ! A20 A(3,2,13) 106.9323 -DE/DX = 0.0 ! ! A21 A(6,2,9) 109.3665 -DE/DX = 0.0 ! ! A22 A(6,2,11) 109.3496 -DE/DX = 0.0 ! ! A23 A(6,2,13) 86.7675 -DE/DX = 0.0 ! ! A24 A(6,2,15) 86.7479 -DE/DX = 0.0 ! ! A25 A(9,2,11) 53.5707 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4629 -DE/DX = 0.0 ! ! A27 A(11,2,13) 59.4619 -DE/DX = 0.0 ! ! A28 A(13,2,15) 54.823 -DE/DX = 0.0 ! ! A29 A(2,3,7) 118.877 -DE/DX = 0.0 ! ! A30 A(2,3,8) 118.9992 -DE/DX = 0.0 ! ! A31 A(2,3,10) 83.7872 -DE/DX = 0.0 ! ! A32 A(2,3,16) 127.3423 -DE/DX = 0.0 ! ! A33 A(7,3,8) 113.8148 -DE/DX = 0.0 ! ! A34 A(7,3,15) 122.6563 -DE/DX = 0.0 ! ! A35 A(7,3,16) 82.2416 -DE/DX = 0.0 ! ! A36 A(8,3,10) 131.0939 -DE/DX = 0.0 ! ! A37 A(8,3,15) 85.5564 -DE/DX = 0.0 ! ! A38 A(8,3,16) 87.0948 -DE/DX = 0.0 ! ! A39 A(10,3,15) 49.2431 -DE/DX = 0.0 ! ! A40 A(10,3,16) 48.8011 -DE/DX = 0.0 ! ! A41 A(15,3,16) 43.597 -DE/DX = 0.0 ! ! A42 A(2,9,4) 48.7968 -DE/DX = 0.0 ! ! A43 A(2,9,5) 49.2419 -DE/DX = 0.0 ! ! A44 A(2,9,10) 83.779 -DE/DX = 0.0 ! ! A45 A(2,9,12) 131.0902 -DE/DX = 0.0 ! ! A46 A(4,9,5) 43.5975 -DE/DX = 0.0 ! ! A47 A(4,9,10) 127.3497 -DE/DX = 0.0 ! ! A48 A(4,9,12) 87.1139 -DE/DX = 0.0 ! ! A49 A(4,9,13) 82.218 -DE/DX = 0.0 ! ! A50 A(5,9,12) 85.5384 -DE/DX = 0.0 ! ! A51 A(5,9,13) 122.6473 -DE/DX = 0.0 ! ! A52 A(10,9,12) 118.9946 -DE/DX = 0.0 ! ! A53 A(10,9,13) 118.8781 -DE/DX = 0.0 ! ! A54 A(12,9,13) 113.8164 -DE/DX = 0.0 ! ! A55 A(1,10,3) 53.571 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.4639 -DE/DX = 0.0 ! ! A57 A(1,10,11) 96.2126 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.365 -DE/DX = 0.0 ! ! A59 A(3,10,5) 59.462 -DE/DX = 0.0 ! ! A60 A(3,10,9) 96.2212 -DE/DX = 0.0 ! ! A61 A(3,10,14) 109.3465 -DE/DX = 0.0 ! ! A62 A(5,10,7) 54.8238 -DE/DX = 0.0 ! ! A63 A(5,10,11) 106.9323 -DE/DX = 0.0 ! ! A64 A(5,10,14) 86.7659 -DE/DX = 0.0 ! ! A65 A(7,10,9) 106.9309 -DE/DX = 0.0 ! ! A66 A(7,10,14) 86.7444 -DE/DX = 0.0 ! ! A67 A(9,10,11) 120.5082 -DE/DX = 0.0 ! ! A68 A(9,10,14) 118.1726 -DE/DX = 0.0 ! ! A69 A(11,10,14) 118.1682 -DE/DX = 0.0 ! ! A70 A(2,11,7) 49.2437 -DE/DX = 0.0 ! ! A71 A(2,11,8) 48.7999 -DE/DX = 0.0 ! ! A72 A(2,11,10) 83.7872 -DE/DX = 0.0 ! ! A73 A(2,11,16) 131.0871 -DE/DX = 0.0 ! ! A74 A(7,11,8) 43.5956 -DE/DX = 0.0 ! ! A75 A(7,11,15) 122.6585 -DE/DX = 0.0 ! ! A76 A(7,11,16) 85.5491 -DE/DX = 0.0 ! ! A77 A(8,11,10) 127.3406 -DE/DX = 0.0 ! ! A78 A(8,11,15) 82.2448 -DE/DX = 0.0 ! ! A79 A(8,11,16) 87.0895 -DE/DX = 0.0 ! ! A80 A(10,11,15) 118.8758 -DE/DX = 0.0 ! ! A81 A(10,11,16) 119.0005 -DE/DX = 0.0 ! ! A82 A(15,11,16) 113.8176 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7522 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -18.1736 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) -134.0515 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -113.6677 -DE/DX = 0.0 ! ! D5 D(5,1,2,3) 35.8481 -DE/DX = 0.0 ! ! D6 D(5,1,2,6) -164.5732 -DE/DX = 0.0 ! ! D7 D(5,1,2,11) 79.5489 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) 99.9326 -DE/DX = 0.0 ! ! D9 D(10,1,2,3) -43.6918 -DE/DX = 0.0 ! ! D10 D(10,1,2,6) 115.8869 -DE/DX = 0.0 ! ! D11 D(10,1,2,11) 0.0089 -DE/DX = 0.0 ! ! D12 D(10,1,2,15) 20.3927 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -67.2374 -DE/DX = 0.0 ! ! D14 D(12,1,2,6) 92.3413 -DE/DX = 0.0 ! ! D15 D(12,1,2,11) -23.5367 -DE/DX = 0.0 ! ! D16 D(12,1,2,15) -3.1529 -DE/DX = 0.0 ! ! D17 D(2,1,10,3) 22.5779 -DE/DX = 0.0 ! ! D18 D(2,1,10,7) 48.8687 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -0.0172 -DE/DX = 0.0 ! ! D20 D(2,1,10,14) 122.7745 -DE/DX = 0.0 ! ! D21 D(4,1,10,3) 146.0752 -DE/DX = 0.0 ! ! D22 D(4,1,10,7) 172.366 -DE/DX = 0.0 ! ! D23 D(4,1,10,11) 123.4801 -DE/DX = 0.0 ! ! D24 D(4,1,10,14) -113.7282 -DE/DX = 0.0 ! ! D25 D(12,1,10,3) 177.6115 -DE/DX = 0.0 ! ! D26 D(12,1,10,7) -156.0977 -DE/DX = 0.0 ! ! D27 D(12,1,10,11) 155.0164 -DE/DX = 0.0 ! ! D28 D(12,1,10,14) -82.1919 -DE/DX = 0.0 ! ! D29 D(13,1,10,3) 118.685 -DE/DX = 0.0 ! ! D30 D(13,1,10,7) 144.9759 -DE/DX = 0.0 ! ! D31 D(13,1,10,11) 96.0899 -DE/DX = 0.0 ! ! D32 D(13,1,10,14) -141.1184 -DE/DX = 0.0 ! ! D33 D(1,2,3,7) -35.8299 -DE/DX = 0.0 ! ! D34 D(1,2,3,8) 177.7711 -DE/DX = 0.0 ! ! D35 D(1,2,3,10) 43.6949 -DE/DX = 0.0 ! ! D36 D(1,2,3,16) 67.2828 -DE/DX = 0.0 ! ! D37 D(6,2,3,7) 164.5912 -DE/DX = 0.0 ! ! D38 D(6,2,3,8) 18.1922 -DE/DX = 0.0 ! ! D39 D(6,2,3,10) -115.884 -DE/DX = 0.0 ! ! D40 D(6,2,3,16) -92.2961 -DE/DX = 0.0 ! ! D41 D(9,2,3,7) -79.5164 -DE/DX = 0.0 ! ! D42 D(9,2,3,8) 134.0846 -DE/DX = 0.0 ! ! D43 D(9,2,3,10) 0.0085 -DE/DX = 0.0 ! ! D44 D(9,2,3,16) 23.5964 -DE/DX = 0.0 ! ! D45 D(13,2,3,7) -99.8901 -DE/DX = 0.0 ! ! D46 D(13,2,3,8) 113.7109 -DE/DX = 0.0 ! ! D47 D(13,2,3,10) -20.3653 -DE/DX = 0.0 ! ! D48 D(13,2,3,16) 3.2226 -DE/DX = 0.0 ! ! D49 D(3,2,9,4) 155.0181 -DE/DX = 0.0 ! ! D50 D(3,2,9,5) 96.0903 -DE/DX = 0.0 ! ! D51 D(3,2,9,10) -0.0163 -DE/DX = 0.0 ! ! D52 D(3,2,9,12) 123.4812 -DE/DX = 0.0 ! ! D53 D(6,2,9,4) -82.1876 -DE/DX = 0.0 ! ! D54 D(6,2,9,5) -141.1155 -DE/DX = 0.0 ! ! D55 D(6,2,9,10) 122.778 -DE/DX = 0.0 ! ! D56 D(6,2,9,12) -113.7245 -DE/DX = 0.0 ! ! D57 D(11,2,9,4) 177.6129 -DE/DX = 0.0 ! ! D58 D(11,2,9,5) 118.6851 -DE/DX = 0.0 ! ! D59 D(11,2,9,10) 22.5785 -DE/DX = 0.0 ! ! D60 D(11,2,9,12) 146.076 -DE/DX = 0.0 ! ! D61 D(15,2,9,4) -156.0962 -DE/DX = 0.0 ! ! D62 D(15,2,9,5) 144.976 -DE/DX = 0.0 ! ! D63 D(15,2,9,10) 48.8694 -DE/DX = 0.0 ! ! D64 D(15,2,9,12) 172.3669 -DE/DX = 0.0 ! ! D65 D(1,2,11,7) -96.0804 -DE/DX = 0.0 ! ! D66 D(1,2,11,8) -155.0033 -DE/DX = 0.0 ! ! D67 D(1,2,11,10) -0.0172 -DE/DX = 0.0 ! ! D68 D(1,2,11,16) -123.5296 -DE/DX = 0.0 ! ! D69 D(6,2,11,7) 141.1261 -DE/DX = 0.0 ! ! D70 D(6,2,11,8) 82.2033 -DE/DX = 0.0 ! ! D71 D(6,2,11,10) -122.8107 -DE/DX = 0.0 ! ! D72 D(6,2,11,16) 113.677 -DE/DX = 0.0 ! ! D73 D(9,2,11,7) -118.6415 -DE/DX = 0.0 ! ! D74 D(9,2,11,8) -177.5643 -DE/DX = 0.0 ! ! D75 D(9,2,11,10) -22.5783 -DE/DX = 0.0 ! ! D76 D(9,2,11,16) -146.0906 -DE/DX = 0.0 ! ! D77 D(13,2,11,7) -144.9287 -DE/DX = 0.0 ! ! D78 D(13,2,11,8) 156.1485 -DE/DX = 0.0 ! ! D79 D(13,2,11,10) -48.8655 -DE/DX = 0.0 ! ! D80 D(13,2,11,16) -172.3779 -DE/DX = 0.0 ! ! D81 D(9,2,13,1) 51.7599 -DE/DX = 0.0 ! ! D82 D(2,3,10,1) -22.5778 -DE/DX = 0.0 ! ! D83 D(2,3,10,5) -48.8651 -DE/DX = 0.0 ! ! D84 D(2,3,10,9) -0.0163 -DE/DX = 0.0 ! ! D85 D(2,3,10,14) -122.8105 -DE/DX = 0.0 ! ! D86 D(8,3,10,1) -146.0915 -DE/DX = 0.0 ! ! D87 D(8,3,10,5) -172.3787 -DE/DX = 0.0 ! ! D88 D(8,3,10,9) -123.53 -DE/DX = 0.0 ! ! D89 D(8,3,10,14) 113.6758 -DE/DX = 0.0 ! ! D90 D(15,3,10,1) -118.6411 -DE/DX = 0.0 ! ! D91 D(15,3,10,5) -144.9283 -DE/DX = 0.0 ! ! D92 D(15,3,10,9) -96.0796 -DE/DX = 0.0 ! ! D93 D(15,3,10,14) 141.1262 -DE/DX = 0.0 ! ! D94 D(16,3,10,1) -177.5656 -DE/DX = 0.0 ! ! D95 D(16,3,10,5) 156.1471 -DE/DX = 0.0 ! ! D96 D(16,3,10,9) -155.0042 -DE/DX = 0.0 ! ! D97 D(16,3,10,14) 82.2016 -DE/DX = 0.0 ! ! D98 D(11,3,15,2) 116.2821 -DE/DX = 0.0 ! ! D99 D(1,5,9,10) 116.2435 -DE/DX = 0.0 ! ! D100 D(3,7,10,11) 51.7262 -DE/DX = 0.0 ! ! D101 D(2,9,10,3) 0.0085 -DE/DX = 0.0 ! ! D102 D(2,9,10,7) 20.3922 -DE/DX = 0.0 ! ! D103 D(2,9,10,11) -43.6928 -DE/DX = 0.0 ! ! D104 D(2,9,10,14) 115.8836 -DE/DX = 0.0 ! ! D105 D(4,9,10,3) -23.5367 -DE/DX = 0.0 ! ! D106 D(4,9,10,7) -3.153 -DE/DX = 0.0 ! ! D107 D(4,9,10,11) -67.238 -DE/DX = 0.0 ! ! D108 D(4,9,10,14) 92.3384 -DE/DX = 0.0 ! ! D109 D(12,9,10,3) -134.056 -DE/DX = 0.0 ! ! D110 D(12,9,10,7) -113.6723 -DE/DX = 0.0 ! ! D111 D(12,9,10,11) -177.7573 -DE/DX = 0.0 ! ! D112 D(12,9,10,14) -18.1809 -DE/DX = 0.0 ! ! D113 D(13,9,10,3) 79.548 -DE/DX = 0.0 ! ! D114 D(13,9,10,7) 99.9317 -DE/DX = 0.0 ! ! D115 D(13,9,10,11) 35.8467 -DE/DX = 0.0 ! ! D116 D(13,9,10,14) -164.5769 -DE/DX = 0.0 ! ! D117 D(1,10,11,2) 0.0089 -DE/DX = 0.0 ! ! D118 D(1,10,11,8) 23.5975 -DE/DX = 0.0 ! ! D119 D(1,10,11,15) -79.5174 -DE/DX = 0.0 ! ! D120 D(1,10,11,16) 134.0774 -DE/DX = 0.0 ! ! D121 D(5,10,11,2) -20.3649 -DE/DX = 0.0 ! ! D122 D(5,10,11,8) 3.2237 -DE/DX = 0.0 ! ! D123 D(5,10,11,15) -99.8912 -DE/DX = 0.0 ! ! D124 D(5,10,11,16) 113.7035 -DE/DX = 0.0 ! ! D125 D(9,10,11,2) 43.6962 -DE/DX = 0.0 ! ! D126 D(9,10,11,8) 67.2848 -DE/DX = 0.0 ! ! D127 D(9,10,11,15) -35.8302 -DE/DX = 0.0 ! ! D128 D(9,10,11,16) 177.7646 -DE/DX = 0.0 ! ! D129 D(14,10,11,2) -115.8811 -DE/DX = 0.0 ! ! D130 D(14,10,11,8) -92.2925 -DE/DX = 0.0 ! ! D131 D(14,10,11,15) 164.5926 -DE/DX = 0.0 ! ! 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0035,0.00003675,-0.00005278,0.00000575,0.00002163,0.00002866,-0.000010 56,-0.00001166,0.00003852,-0.00003705,-0.00007510,-0.00016626,-0.00000 216,0.00009054,0.00002899,0.00002933,-0.00006503,-0.00002966,0.0000156 9,0.00000529,0.00005508,-0.00000771,-0.00002497,0.00008677,0.00000526, -0.00003737,0.00005186,0.00000053,-0.00002627,-0.00002031,-0.00000986, 0.00000683|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 15:25:03 2013.