Entering Link 1 = C:\G09W\l1.exe PID= 6088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Nov-2011 ****************************************** %chk=D:\3rdyearlab\chair_ts_opt2part2.chk ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.05911 1.21036 -0.25306 C 1.44005 -0.00412 0.30476 H 0.90303 1.27726 -1.31288 H 1.35784 2.12908 0.21719 H 1.80255 -0.00197 1.31785 C 1.0807 -1.20591 -0.25437 H 1.35798 -2.12915 0.2194 H 0.88738 -1.27332 -1.30719 C -1.05937 1.21007 0.25298 H -0.90304 1.27701 1.31277 H -1.35875 2.12869 -0.21706 C -1.08024 -1.2062 0.25433 H -1.35744 -2.12954 -0.21928 H -0.88629 -1.27349 1.30704 C -1.4402 -0.00453 -0.3047 H -1.80358 -0.00258 -1.31748 The following ModRedundant input section has been read: B 1 9 D B 6 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.0744 estimate D2E/DX2 ! ! R4 R(1,9) 2.1781 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5112 estimate D2E/DX2 ! ! R6 R(1,11) 2.5866 estimate D2E/DX2 ! ! R7 R(1,15) 2.7794 estimate D2E/DX2 ! ! R8 R(2,5) 1.076 estimate D2E/DX2 ! ! R9 R(2,6) 1.3733 estimate D2E/DX2 ! ! R10 R(2,9) 2.7792 estimate D2E/DX2 ! ! R11 R(2,12) 2.7927 estimate D2E/DX2 ! ! R12 R(3,9) 2.5115 estimate D2E/DX2 ! ! R13 R(4,9) 2.5863 estimate D2E/DX2 ! ! R14 R(6,7) 1.0741 estimate D2E/DX2 ! ! R15 R(6,8) 1.0725 estimate D2E/DX2 ! ! R16 R(6,12) 2.22 calc D2E/DXDY, step= 0.0026 ! ! R17 R(6,13) 2.6075 estimate D2E/DX2 ! ! R18 R(6,14) 2.5123 estimate D2E/DX2 ! ! R19 R(6,15) 2.793 estimate D2E/DX2 ! ! R20 R(7,12) 2.6073 estimate D2E/DX2 ! ! R21 R(8,12) 2.5128 estimate D2E/DX2 ! ! R22 R(9,10) 1.0734 estimate D2E/DX2 ! ! R23 R(9,11) 1.0744 estimate D2E/DX2 ! ! R24 R(9,15) 1.3897 estimate D2E/DX2 ! ! R25 R(12,13) 1.0741 estimate D2E/DX2 ! ! R26 R(12,14) 1.0725 estimate D2E/DX2 ! ! R27 R(12,15) 1.3734 estimate D2E/DX2 ! ! R28 R(15,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.3852 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.6947 estimate D2E/DX2 ! ! A3 A(2,1,10) 89.2606 estimate D2E/DX2 ! ! A4 A(2,1,11) 124.1191 estimate D2E/DX2 ! ! A5 A(2,1,15) 82.6436 estimate D2E/DX2 ! ! A6 A(3,1,4) 114.7894 estimate D2E/DX2 ! ! A7 A(3,1,10) 120.0262 estimate D2E/DX2 ! ! A8 A(3,1,11) 81.7019 estimate D2E/DX2 ! ! A9 A(3,1,15) 83.0002 estimate D2E/DX2 ! ! A10 A(4,1,10) 85.5058 estimate D2E/DX2 ! ! A11 A(4,1,11) 87.1465 estimate D2E/DX2 ! ! A12 A(4,1,15) 129.1898 estimate D2E/DX2 ! ! A13 A(10,1,11) 41.5422 estimate D2E/DX2 ! ! A14 A(10,1,15) 47.2018 estimate D2E/DX2 ! ! A15 A(11,1,15) 46.756 estimate D2E/DX2 ! ! A16 A(1,2,5) 117.9392 estimate D2E/DX2 ! ! A17 A(1,2,6) 121.979 estimate D2E/DX2 ! ! A18 A(1,2,12) 96.9808 estimate D2E/DX2 ! ! A19 A(5,2,6) 118.2444 estimate D2E/DX2 ! ! A20 A(5,2,9) 108.6419 estimate D2E/DX2 ! ! A21 A(5,2,12) 108.7775 estimate D2E/DX2 ! ! A22 A(6,2,9) 98.0131 estimate D2E/DX2 ! ! A23 A(9,2,12) 51.3999 estimate D2E/DX2 ! ! A24 A(2,6,7) 120.3339 estimate D2E/DX2 ! ! A25 A(2,6,8) 120.1196 estimate D2E/DX2 ! ! A26 A(2,6,13) 123.3104 estimate D2E/DX2 ! ! A27 A(2,6,14) 88.589 estimate D2E/DX2 ! ! A28 A(2,6,15) 82.3627 estimate D2E/DX2 ! ! A29 A(7,6,8) 115.1812 estimate D2E/DX2 ! ! A30 A(7,6,13) 86.0425 estimate D2E/DX2 ! ! A31 A(7,6,14) 84.5408 estimate D2E/DX2 ! ! A32 A(7,6,15) 127.6385 estimate D2E/DX2 ! ! A33 A(8,6,13) 79.7707 estimate D2E/DX2 ! ! A34 A(8,6,14) 117.8572 estimate D2E/DX2 ! ! A35 A(8,6,15) 81.1797 estimate D2E/DX2 ! ! A36 A(13,6,14) 41.4098 estimate D2E/DX2 ! ! A37 A(13,6,15) 46.2623 estimate D2E/DX2 ! ! A38 A(14,6,15) 46.8507 estimate D2E/DX2 ! ! A39 A(2,9,3) 47.2027 estimate D2E/DX2 ! ! A40 A(2,9,4) 46.7614 estimate D2E/DX2 ! ! A41 A(2,9,10) 82.9844 estimate D2E/DX2 ! ! A42 A(2,9,11) 129.2171 estimate D2E/DX2 ! ! A43 A(2,9,15) 82.651 estimate D2E/DX2 ! ! A44 A(3,9,4) 41.545 estimate D2E/DX2 ! ! A45 A(3,9,10) 120.0086 estimate D2E/DX2 ! ! A46 A(3,9,11) 85.5316 estimate D2E/DX2 ! ! A47 A(3,9,15) 89.2727 estimate D2E/DX2 ! ! A48 A(4,9,10) 81.684 estimate D2E/DX2 ! ! A49 A(4,9,11) 87.1662 estimate D2E/DX2 ! ! A50 A(4,9,15) 124.1344 estimate D2E/DX2 ! ! A51 A(10,9,11) 114.7845 estimate D2E/DX2 ! ! A52 A(10,9,15) 119.383 estimate D2E/DX2 ! ! A53 A(11,9,15) 119.6919 estimate D2E/DX2 ! ! A54 A(2,12,7) 46.2656 estimate D2E/DX2 ! ! A55 A(2,12,8) 46.8494 estimate D2E/DX2 ! ! A56 A(2,12,13) 127.6526 estimate D2E/DX2 ! ! A57 A(2,12,14) 81.1466 estimate D2E/DX2 ! ! A58 A(2,12,15) 82.372 estimate D2E/DX2 ! ! A59 A(7,12,8) 41.4071 estimate D2E/DX2 ! ! A60 A(7,12,13) 86.051 estimate D2E/DX2 ! ! A61 A(7,12,14) 79.7372 estimate D2E/DX2 ! ! A62 A(7,12,15) 123.325 estimate D2E/DX2 ! ! A63 A(8,12,13) 84.5554 estimate D2E/DX2 ! ! A64 A(8,12,14) 117.8176 estimate D2E/DX2 ! ! A65 A(8,12,15) 88.6049 estimate D2E/DX2 ! ! A66 A(13,12,14) 115.1831 estimate D2E/DX2 ! ! A67 A(13,12,15) 120.3349 estimate D2E/DX2 ! ! A68 A(14,12,15) 120.1205 estimate D2E/DX2 ! ! A69 A(1,15,6) 51.3957 estimate D2E/DX2 ! ! A70 A(1,15,12) 98.002 estimate D2E/DX2 ! ! A71 A(1,15,16) 108.6859 estimate D2E/DX2 ! ! A72 A(6,15,9) 96.9716 estimate D2E/DX2 ! ! A73 A(6,15,16) 108.8176 estimate D2E/DX2 ! ! A74 A(9,15,12) 121.9763 estimate D2E/DX2 ! ! A75 A(9,15,16) 117.9485 estimate D2E/DX2 ! ! A76 A(12,15,16) 118.2447 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 166.543 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -29.1696 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -77.8611 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 15.4893 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.7767 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 131.0853 estimate D2E/DX2 ! ! D7 D(10,1,2,5) -68.9113 estimate D2E/DX2 ! ! D8 D(10,1,2,6) 95.376 estimate D2E/DX2 ! ! D9 D(10,1,2,12) 46.6846 estimate D2E/DX2 ! ! D10 D(11,1,2,5) -93.0016 estimate D2E/DX2 ! ! D11 D(11,1,2,6) 71.2858 estimate D2E/DX2 ! ! D12 D(11,1,2,12) 22.5944 estimate D2E/DX2 ! ! D13 D(15,1,2,5) -115.7976 estimate D2E/DX2 ! ! D14 D(15,1,2,6) 48.4897 estimate D2E/DX2 ! ! D15 D(15,1,2,12) -0.2017 estimate D2E/DX2 ! ! D16 D(2,1,15,6) -23.5575 estimate D2E/DX2 ! ! D17 D(2,1,15,12) 0.4111 estimate D2E/DX2 ! ! D18 D(2,1,15,16) -123.095 estimate D2E/DX2 ! ! D19 D(3,1,15,6) 97.3943 estimate D2E/DX2 ! ! D20 D(3,1,15,12) 121.3629 estimate D2E/DX2 ! ! D21 D(3,1,15,16) -2.1432 estimate D2E/DX2 ! ! D22 D(4,1,15,6) -146.1867 estimate D2E/DX2 ! ! D23 D(4,1,15,12) -122.218 estimate D2E/DX2 ! ! D24 D(4,1,15,16) 114.2758 estimate D2E/DX2 ! ! D25 D(10,1,15,6) -119.401 estimate D2E/DX2 ! ! D26 D(10,1,15,12) -95.4323 estimate D2E/DX2 ! ! D27 D(10,1,15,16) 141.0616 estimate D2E/DX2 ! ! D28 D(11,1,15,6) -177.4321 estimate D2E/DX2 ! ! D29 D(11,1,15,12) -153.4634 estimate D2E/DX2 ! ! D30 D(11,1,15,16) 83.0304 estimate D2E/DX2 ! ! D31 D(1,2,6,7) -177.6682 estimate D2E/DX2 ! ! D32 D(1,2,6,8) 26.9111 estimate D2E/DX2 ! ! D33 D(1,2,6,13) -70.8799 estimate D2E/DX2 ! ! D34 D(1,2,6,14) -94.8301 estimate D2E/DX2 ! ! D35 D(1,2,6,15) -48.2176 estimate D2E/DX2 ! ! D36 D(5,2,6,7) -13.4267 estimate D2E/DX2 ! ! D37 D(5,2,6,8) -168.8474 estimate D2E/DX2 ! ! D38 D(5,2,6,13) 93.3616 estimate D2E/DX2 ! ! D39 D(5,2,6,14) 69.4114 estimate D2E/DX2 ! ! D40 D(5,2,6,15) 116.0239 estimate D2E/DX2 ! ! D41 D(9,2,6,7) -129.6618 estimate D2E/DX2 ! ! D42 D(9,2,6,8) 74.9175 estimate D2E/DX2 ! ! D43 D(9,2,6,13) -22.8735 estimate D2E/DX2 ! ! D44 D(9,2,6,14) -46.8237 estimate D2E/DX2 ! ! D45 D(9,2,6,15) -0.2112 estimate D2E/DX2 ! ! D46 D(5,2,9,3) 141.0771 estimate D2E/DX2 ! ! D47 D(5,2,9,4) 83.0452 estimate D2E/DX2 ! ! D48 D(5,2,9,10) -2.1184 estimate D2E/DX2 ! ! D49 D(5,2,9,11) 114.288 estimate D2E/DX2 ! ! D50 D(5,2,9,15) -123.0699 estimate D2E/DX2 ! ! D51 D(6,2,9,3) -95.4287 estimate D2E/DX2 ! ! D52 D(6,2,9,4) -153.4607 estimate D2E/DX2 ! ! D53 D(6,2,9,10) 121.3757 estimate D2E/DX2 ! ! D54 D(6,2,9,11) -122.2179 estimate D2E/DX2 ! ! D55 D(6,2,9,15) 0.4242 estimate D2E/DX2 ! ! D56 D(12,2,9,3) -119.4034 estimate D2E/DX2 ! ! D57 D(12,2,9,4) -177.4353 estimate D2E/DX2 ! ! D58 D(12,2,9,10) 97.4011 estimate D2E/DX2 ! ! D59 D(12,2,9,11) -146.1925 estimate D2E/DX2 ! ! D60 D(12,2,9,15) -23.5504 estimate D2E/DX2 ! ! D61 D(1,2,12,7) 153.9512 estimate D2E/DX2 ! ! D62 D(1,2,12,8) 95.68 estimate D2E/DX2 ! ! D63 D(1,2,12,13) 123.1108 estimate D2E/DX2 ! ! D64 D(1,2,12,14) -121.8179 estimate D2E/DX2 ! ! D65 D(1,2,12,15) 0.4085 estimate D2E/DX2 ! ! D66 D(5,2,12,7) -83.3516 estimate D2E/DX2 ! ! D67 D(5,2,12,8) -141.6227 estimate D2E/DX2 ! ! D68 D(5,2,12,13) -114.192 estimate D2E/DX2 ! ! D69 D(5,2,12,14) 0.8793 estimate D2E/DX2 ! ! D70 D(5,2,12,15) 123.1057 estimate D2E/DX2 ! ! D71 D(9,2,12,7) 177.4069 estimate D2E/DX2 ! ! D72 D(9,2,12,8) 119.1358 estimate D2E/DX2 ! ! D73 D(9,2,12,13) 146.5665 estimate D2E/DX2 ! ! D74 D(9,2,12,14) -98.3622 estimate D2E/DX2 ! ! D75 D(9,2,12,15) 23.8642 estimate D2E/DX2 ! ! D76 D(2,6,15,1) 23.8717 estimate D2E/DX2 ! ! D77 D(2,6,15,9) 0.4214 estimate D2E/DX2 ! ! D78 D(2,6,15,16) 123.1392 estimate D2E/DX2 ! ! D79 D(7,6,15,1) 146.5603 estimate D2E/DX2 ! ! D80 D(7,6,15,9) 123.1099 estimate D2E/DX2 ! ! D81 D(7,6,15,16) -114.1723 estimate D2E/DX2 ! ! D82 D(8,6,15,1) -98.3478 estimate D2E/DX2 ! ! D83 D(8,6,15,9) -121.7981 estimate D2E/DX2 ! ! D84 D(8,6,15,16) 0.9197 estimate D2E/DX2 ! ! D85 D(13,6,15,1) 177.4059 estimate D2E/DX2 ! ! D86 D(13,6,15,9) 153.9556 estimate D2E/DX2 ! ! D87 D(13,6,15,16) -83.3266 estimate D2E/DX2 ! ! D88 D(14,6,15,1) 119.1298 estimate D2E/DX2 ! ! D89 D(14,6,15,9) 95.6794 estimate D2E/DX2 ! ! D90 D(14,6,15,16) -141.6028 estimate D2E/DX2 ! ! D91 D(2,9,15,6) -0.2081 estimate D2E/DX2 ! ! D92 D(2,9,15,12) 48.4667 estimate D2E/DX2 ! ! D93 D(2,9,15,16) -115.8497 estimate D2E/DX2 ! ! D94 D(3,9,15,6) 46.6779 estimate D2E/DX2 ! ! D95 D(3,9,15,12) 95.3527 estimate D2E/DX2 ! ! D96 D(3,9,15,16) -68.9637 estimate D2E/DX2 ! ! D97 D(4,9,15,6) 22.5856 estimate D2E/DX2 ! ! D98 D(4,9,15,12) 71.2603 estimate D2E/DX2 ! ! D99 D(4,9,15,16) -93.0561 estimate D2E/DX2 ! ! D100 D(10,9,15,6) -77.8539 estimate D2E/DX2 ! ! D101 D(10,9,15,12) -29.1792 estimate D2E/DX2 ! ! D102 D(10,9,15,16) 166.5045 estimate D2E/DX2 ! ! D103 D(11,9,15,6) 131.1154 estimate D2E/DX2 ! ! D104 D(11,9,15,12) 179.7902 estimate D2E/DX2 ! ! D105 D(11,9,15,16) 15.4738 estimate D2E/DX2 ! ! D106 D(2,12,15,1) -0.2047 estimate D2E/DX2 ! ! D107 D(2,12,15,9) -48.1955 estimate D2E/DX2 ! ! D108 D(2,12,15,16) 116.0764 estimate D2E/DX2 ! ! D109 D(7,12,15,1) -22.8652 estimate D2E/DX2 ! ! D110 D(7,12,15,9) -70.856 estimate D2E/DX2 ! ! D111 D(7,12,15,16) 93.4159 estimate D2E/DX2 ! ! D112 D(8,12,15,1) -46.8142 estimate D2E/DX2 ! ! D113 D(8,12,15,9) -94.805 estimate D2E/DX2 ! ! D114 D(8,12,15,16) 69.4669 estimate D2E/DX2 ! ! D115 D(13,12,15,1) -129.6785 estimate D2E/DX2 ! ! D116 D(13,12,15,9) -177.6693 estimate D2E/DX2 ! ! D117 D(13,12,15,16) -13.3974 estimate D2E/DX2 ! ! D118 D(14,12,15,1) 74.8902 estimate D2E/DX2 ! ! D119 D(14,12,15,9) 26.8994 estimate D2E/DX2 ! ! D120 D(14,12,15,16) -168.8287 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 1.059113 1.210357 -0.253057 2 6 0 1.440052 -0.004124 0.304760 3 1 0 0.903026 1.277263 -1.312884 4 1 0 1.357835 2.129082 0.217190 5 1 0 1.802554 -0.001974 1.317854 6 6 0 1.080696 -1.205910 -0.254369 7 1 0 1.357983 -2.129145 0.219403 8 1 0 0.887381 -1.273318 -1.307190 9 6 0 -1.059374 1.210068 0.252976 10 1 0 -0.903036 1.277010 1.312769 11 1 0 -1.358755 2.128692 -0.217062 12 6 0 -1.080238 -1.206200 0.254330 13 1 0 -1.357436 -2.129543 -0.219276 14 1 0 -0.886293 -1.273490 1.307037 15 6 0 -1.440196 -0.004525 -0.304700 16 1 0 -1.803577 -0.002578 -1.317477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389689 0.000000 3 H 1.073347 2.132398 0.000000 4 H 1.074440 2.136585 1.809302 0.000000 5 H 2.119012 1.075999 3.060455 2.439393 0.000000 6 C 2.416363 1.373335 2.705211 3.379547 2.107706 7 H 3.385973 2.128318 3.762779 4.258228 2.434973 8 H 2.703577 2.124778 2.550635 3.757843 3.056913 9 C 2.178085 2.779221 2.511463 2.586265 3.285369 10 H 2.511232 2.854374 3.186835 2.652897 2.992666 11 H 2.586643 3.557319 2.653565 2.751079 4.109694 12 C 3.267110 2.792739 3.543597 4.131547 3.300263 13 H 4.122594 3.552176 4.232256 5.069426 4.107902 14 H 3.519658 2.833324 4.070870 4.219167 2.974352 15 C 2.779416 2.944022 2.854838 3.557194 3.626033 16 H 3.286213 3.626677 2.993946 4.110195 4.466448 6 7 8 9 10 6 C 0.000000 7 H 1.074110 0.000000 8 H 1.072543 1.812290 0.000000 9 C 3.267146 4.122509 3.520110 0.000000 10 H 3.543446 4.231968 4.071113 1.073353 0.000000 11 H 4.131813 5.069550 4.219855 1.074446 1.809261 12 C 2.220002 2.607291 2.512842 2.416358 2.705185 13 H 2.607455 2.750625 2.637401 3.385980 3.762744 14 H 2.512290 2.636639 3.159130 2.703528 2.550562 15 C 2.792983 3.552252 2.834155 1.389699 2.132389 16 H 3.301097 4.108497 2.975927 2.119120 3.060476 11 12 13 14 15 11 H 0.000000 12 C 3.379539 0.000000 13 H 4.258235 1.074106 0.000000 14 H 3.757784 1.072536 1.812300 0.000000 15 C 2.136569 1.373356 2.128344 2.124800 0.000000 16 H 2.439485 2.107724 2.434968 3.056910 1.075996 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 1.059113 1.210357 -0.253057 2 6 0 1.440052 -0.004124 0.304760 3 1 0 0.903026 1.277263 -1.312884 4 1 0 1.357835 2.129082 0.217190 5 1 0 1.802554 -0.001974 1.317854 6 6 0 1.080696 -1.205909 -0.254369 7 1 0 1.357983 -2.129145 0.219403 8 1 0 0.887381 -1.273318 -1.307190 9 6 0 -1.059374 1.210068 0.252976 10 1 0 -0.903036 1.277010 1.312769 11 1 0 -1.358755 2.128692 -0.217062 12 6 0 -1.080238 -1.206200 0.254330 13 1 0 -1.357436 -2.129543 -0.219275 14 1 0 -0.886293 -1.273490 1.307037 15 6 0 -1.440196 -0.004525 -0.304700 16 1 0 -1.803577 -0.002578 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610109 3.6657733 2.3306227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7342705551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615463555 A.U. after 12 cycles Convg = 0.3061D-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 -- -11.17179 -11.17110 -11.16857 -11.16787 -11.15291 Alpha occ. eigenvalues -- -11.15289 -1.08960 -1.03942 -0.94017 -0.87938 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65310 -0.63686 -0.60332 Alpha occ. eigenvalues -- -0.57881 -0.52961 -0.51267 -0.50386 -0.49622 Alpha occ. eigenvalues -- -0.47965 -0.30282 -0.30114 Alpha virt. eigenvalues -- 0.15858 0.16896 0.28180 0.28799 0.31313 Alpha virt. eigenvalues -- 0.31972 0.32721 0.32989 0.37697 0.38172 Alpha virt. eigenvalues -- 0.38740 0.38743 0.41740 0.53919 0.53983 Alpha virt. eigenvalues -- 0.58242 0.58630 0.87515 0.87955 0.88712 Alpha virt. eigenvalues -- 0.93229 0.98191 0.99659 1.06211 1.07140 Alpha virt. eigenvalues -- 1.07185 1.08328 1.11733 1.13219 1.18325 Alpha virt. eigenvalues -- 1.24318 1.29970 1.30324 1.31678 1.33883 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40388 1.41090 1.43317 Alpha virt. eigenvalues -- 1.46194 1.50982 1.60780 1.64763 1.65692 Alpha virt. eigenvalues -- 1.75786 1.86443 1.97278 2.23399 2.26208 Alpha virt. eigenvalues -- 2.66221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303963 0.427489 0.396004 0.389036 -0.040564 -0.105939 2 C 0.427489 5.273115 -0.051470 -0.045712 0.405892 0.454677 3 H 0.396004 -0.051470 0.471510 -0.023728 0.002184 0.000678 4 H 0.389036 -0.045712 -0.023728 0.472298 -0.002139 0.003098 5 H -0.040564 0.405892 0.002184 -0.002139 0.464307 -0.041298 6 C -0.105939 0.454677 0.000678 0.003098 -0.041298 5.304652 7 H 0.003033 -0.046511 -0.000017 -0.000058 -0.002146 0.390322 8 H 0.000476 -0.051829 0.001812 -0.000015 0.002209 0.398116 9 C 0.115670 -0.037770 -0.012495 -0.007603 0.000193 -0.016760 10 H -0.012512 -0.003542 0.000534 -0.000228 0.000259 0.000326 11 H -0.007590 0.000546 -0.000227 -0.000024 -0.000008 0.000130 12 C -0.016760 -0.035072 0.000326 0.000130 0.000080 0.077428 13 H 0.000116 0.000489 -0.000005 0.000000 -0.000007 -0.005634 14 H 0.000318 -0.003932 0.000002 -0.000005 0.000276 -0.011287 15 C -0.037744 -0.038374 -0.003533 0.000545 0.000026 -0.035036 16 H 0.000193 0.000026 0.000258 -0.000008 0.000003 0.000079 7 8 9 10 11 12 1 C 0.003033 0.000476 0.115670 -0.012512 -0.007590 -0.016760 2 C -0.046511 -0.051829 -0.037770 -0.003542 0.000546 -0.035072 3 H -0.000017 0.001812 -0.012495 0.000534 -0.000227 0.000326 4 H -0.000058 -0.000015 -0.007603 -0.000228 -0.000024 0.000130 5 H -0.002146 0.002209 0.000193 0.000259 -0.000008 0.000080 6 C 0.390322 0.398116 -0.016760 0.000326 0.000130 0.077428 7 H 0.469815 -0.023520 0.000116 -0.000005 0.000000 -0.005642 8 H -0.023520 0.468084 0.000317 0.000002 -0.000005 -0.011261 9 C 0.000116 0.000317 5.303964 0.396014 0.389036 -0.105935 10 H -0.000005 0.000002 0.396014 0.471545 -0.023736 0.000678 11 H 0.000000 -0.000005 0.389036 -0.023736 0.472318 0.003098 12 C -0.005642 -0.011261 -0.105935 0.000678 0.003098 5.304654 13 H -0.000067 -0.000263 0.003032 -0.000017 -0.000058 0.390323 14 H -0.000264 0.000518 0.000480 0.001811 -0.000015 0.398129 15 C 0.000489 -0.003919 0.427477 -0.051476 -0.045711 0.454671 16 H -0.000007 0.000274 -0.040542 0.002183 -0.002140 -0.041292 13 14 15 16 1 C 0.000116 0.000318 -0.037744 0.000193 2 C 0.000489 -0.003932 -0.038374 0.000026 3 H -0.000005 0.000002 -0.003533 0.000258 4 H 0.000000 -0.000005 0.000545 -0.000008 5 H -0.000007 0.000276 0.000026 0.000003 6 C -0.005634 -0.011287 -0.035036 0.000079 7 H -0.000067 -0.000264 0.000489 -0.000007 8 H -0.000263 0.000518 -0.003919 0.000274 9 C 0.003032 0.000480 0.427477 -0.040542 10 H -0.000017 0.001811 -0.051476 0.002183 11 H -0.000058 -0.000015 -0.045711 -0.002140 12 C 0.390323 0.398129 0.454671 -0.041292 13 H 0.469804 -0.023519 -0.046506 -0.002145 14 H -0.023519 0.468095 -0.051831 0.002208 15 C -0.046506 -0.051831 5.273083 0.405891 16 H -0.002145 0.002208 0.405891 0.464259 Mulliken atomic charges: 1 1 C -0.415188 2 C -0.248022 3 H 0.218166 4 H 0.214413 5 H 0.210735 6 C -0.413553 7 H 0.214464 8 H 0.219004 9 C -0.415196 10 H 0.218164 11 H 0.214388 12 C -0.413555 13 H 0.214457 14 H 0.219017 15 C -0.248053 16 H 0.210759 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017391 2 C -0.037287 6 C 0.019915 9 C 0.017356 12 C 0.019919 15 C -0.037294 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.5590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0068 Z= 0.0000 Tot= 0.0068 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9801 YY= -35.6274 ZZ= -36.6121 XY= -0.0017 XZ= 1.9059 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2402 YY= 3.1125 ZZ= 2.1278 XY= -0.0017 XZ= 1.9059 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0091 YYY= -0.3789 ZZZ= 0.0003 XYY= 0.0000 XXY= 0.3703 XXZ= -0.0065 XZZ= 0.0021 YZZ= -0.0304 YYZ= 0.0007 XYZ= -0.0840 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7062 YYYY= -307.8725 ZZZZ= -87.0969 XXXY= -0.0121 XXXZ= 13.5516 YYYX= -0.0042 YYYZ= 0.0033 ZZZX= 2.6002 ZZZY= 0.0013 XXYY= -116.4035 XXZZ= -78.7268 YYZZ= -68.7756 XXYZ= 0.0023 YYXZ= 4.1295 ZZXY= -0.0010 N-N= 2.277342705551D+02 E-N=-9.937415248157D+02 KE= 2.311162367996D+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 -0.016825915 0.000010395 0.004000593 2 6 -0.000023931 -0.000030449 0.000076527 3 1 0.000004402 -0.000002381 0.000003338 4 1 0.000014340 0.000006530 -0.000014822 5 1 0.000056628 0.000011948 -0.000021474 6 6 -0.005242570 0.000010675 0.001247009 7 1 0.000006977 -0.000001536 0.000000714 8 1 -0.000028575 -0.000000029 0.000024998 9 6 0.016796640 0.000011488 -0.003996057 10 1 -0.000002495 -0.000005243 -0.000007658 11 1 0.000003676 0.000007588 0.000006945 12 6 0.005259387 0.000026013 -0.001259450 13 1 -0.000010458 -0.000004017 0.000000213 14 1 0.000006896 -0.000002955 -0.000020809 15 6 0.000015356 -0.000060347 -0.000054098 16 1 -0.000030357 0.000022322 0.000014032 ------------------------------------------------------------------- Cartesian Forces: Max 0.016825915 RMS 0.003695499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003779490 RMS 0.000566762 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007311 RMS(Int)= 0.00029552 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058825 1.210396 -0.253026 2 6 0 1.439972 -0.004151 0.304793 3 1 0 0.902877 1.277303 -1.312950 4 1 0 1.357733 2.129209 0.217256 5 1 0 1.802487 -0.001995 1.317883 6 6 0 1.080691 -1.205961 -0.254367 7 1 0 1.358000 -2.129196 0.219394 8 1 0 0.887375 -1.273374 -1.307198 9 6 0 -1.059085 1.210107 0.252945 10 1 0 -0.902887 1.277051 1.312835 11 1 0 -1.358653 2.128819 -0.217129 12 6 0 -1.080233 -1.206251 0.254328 13 1 0 -1.357454 -2.129593 -0.219266 14 1 0 -0.886287 -1.273546 1.307044 15 6 0 -1.440117 -0.004553 -0.304733 16 1 0 -1.803510 -0.002599 -1.317506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389806 0.000000 3 H 1.073422 2.132531 0.000000 4 H 1.074584 2.136739 1.809466 0.000000 5 H 2.119123 1.075999 3.060585 2.439512 0.000000 6 C 2.416456 1.373349 2.705331 3.379725 2.107722 7 H 3.386083 2.128339 3.762904 4.258406 2.435001 8 H 2.703661 2.124807 2.550730 3.758027 3.056940 9 C 2.177510 2.778921 2.511142 2.585930 3.285100 10 H 2.510911 2.854228 3.186774 2.652710 2.992496 11 H 2.586308 3.557284 2.653379 2.750899 4.109676 12 C 3.266980 2.792674 3.543604 4.131628 3.300221 13 H 4.122507 3.552145 4.232278 5.069536 4.107886 14 H 3.519552 2.833258 4.070909 4.219243 2.974301 15 C 2.779115 2.943881 2.854693 3.557159 3.625930 16 H 3.285944 3.626573 2.993777 4.110178 4.466373 6 7 8 9 10 6 C 0.000000 7 H 1.074110 0.000000 8 H 1.072552 1.812292 0.000000 9 C 3.267016 4.122423 3.520004 0.000000 10 H 3.543452 4.231990 4.071152 1.073427 0.000000 11 H 4.131894 5.069659 4.219930 1.074590 1.809425 12 C 2.219992 2.607303 2.512837 2.416451 2.705305 13 H 2.607466 2.750656 2.637416 3.386090 3.762870 14 H 2.512285 2.636654 3.159136 2.703611 2.550657 15 C 2.792918 3.552221 2.834089 1.389816 2.132522 16 H 3.301055 4.108481 2.975876 2.119231 3.060607 11 12 13 14 15 11 H 0.000000 12 C 3.379717 0.000000 13 H 4.258413 1.074106 0.000000 14 H 3.757968 1.072546 1.812302 0.000000 15 C 2.136723 1.373370 2.128365 2.124829 0.000000 16 H 2.439604 2.107741 2.434995 3.056937 1.075996 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 1.058824 1.210405 -0.253026 2 6 0 1.439972 -0.004142 0.304793 3 1 0 0.902876 1.277312 -1.312950 4 1 0 1.357733 2.129218 0.217256 5 1 0 1.802487 -0.001986 1.317883 6 6 0 1.080692 -1.205952 -0.254367 7 1 0 1.358000 -2.129187 0.219394 8 1 0 0.887375 -1.273365 -1.307198 9 6 0 -1.059085 1.210115 0.252945 10 1 0 -0.902888 1.277059 1.312835 11 1 0 -1.358654 2.128828 -0.217129 12 6 0 -1.080233 -1.206243 0.254328 13 1 0 -1.357453 -2.129585 -0.219266 14 1 0 -0.886287 -1.273537 1.307044 15 6 0 -1.440117 -0.004544 -0.304733 16 1 0 -1.803510 -0.002591 -1.317506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606810 3.6663382 2.3307811 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7348054013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615482430 A.U. after 8 cycles Convg = 0.3729D-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 -0.016847454 0.000069599 0.004021554 2 6 -0.000035968 -0.000077380 0.000030430 3 1 0.000023383 -0.000004341 0.000055482 4 1 -0.000014116 -0.000080943 -0.000064981 5 1 0.000055123 0.000015197 -0.000023206 6 6 -0.005162154 0.000081632 0.001257409 7 1 0.000003860 -0.000000676 0.000004978 8 1 -0.000035905 0.000002075 0.000035217 9 6 0.016818076 0.000070693 -0.004017119 10 1 -0.000021501 -0.000007205 -0.000059740 11 1 0.000032231 -0.000079925 0.000057112 12 6 0.005178946 0.000096930 -0.001269827 13 1 -0.000007348 -0.000003155 -0.000004049 14 1 0.000014225 -0.000000855 -0.000031036 15 6 0.000027457 -0.000107233 -0.000007993 16 1 -0.000028856 0.000025586 0.000015771 ------------------------------------------------------------------- Cartesian Forces: Max 0.016847454 RMS 0.003696120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003770567 RMS 0.000564746 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007287 RMS(Int)= 0.00029589 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059108 1.210409 -0.253056 2 6 0 1.439970 -0.004096 0.304793 3 1 0 0.903019 1.277319 -1.312892 4 1 0 1.357852 2.129133 0.217179 5 1 0 1.802485 -0.001954 1.317883 6 6 0 1.080410 -1.205948 -0.254340 7 1 0 1.357878 -2.129271 0.219468 8 1 0 0.887231 -1.273360 -1.307252 9 6 0 -1.059369 1.210120 0.252975 10 1 0 -0.903030 1.277066 1.312777 11 1 0 -1.358772 2.128743 -0.217052 12 6 0 -1.079952 -1.206238 0.254302 13 1 0 -1.357332 -2.129669 -0.219341 14 1 0 -0.886143 -1.273532 1.307098 15 6 0 -1.440114 -0.004498 -0.304733 16 1 0 -1.803508 -0.002557 -1.317505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389703 0.000000 3 H 1.073357 2.132427 0.000000 4 H 1.074441 2.136606 1.809304 0.000000 5 H 2.119028 1.075999 3.060483 2.439421 0.000000 6 C 2.416451 1.373448 2.705293 3.379655 2.107814 7 H 3.386149 2.128470 3.762961 4.258404 2.435091 8 H 2.703697 2.124909 2.550734 3.757969 3.057040 9 C 2.178075 2.779155 2.511458 2.586276 3.285325 10 H 2.511227 2.854306 3.186841 2.652912 2.992613 11 H 2.586654 3.557285 2.653580 2.751109 4.109676 12 C 3.266982 2.792436 3.543490 4.131460 3.299992 13 H 4.122673 3.552136 4.232329 5.069533 4.107879 14 H 3.519665 2.833176 4.070908 4.219190 2.974181 15 C 2.779349 2.943876 2.854770 3.557160 3.625926 16 H 3.286170 3.626569 2.993893 4.110177 4.466370 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.072607 1.812448 0.000000 9 C 3.267018 4.122589 3.520118 0.000000 10 H 3.543339 4.232040 4.071150 1.073362 0.000000 11 H 4.131726 5.069657 4.219878 1.074446 1.809263 12 C 2.219432 2.606956 2.512521 2.416446 2.705268 13 H 2.607119 2.750440 2.637210 3.386156 3.762927 14 H 2.511969 2.636448 3.159063 2.703648 2.550661 15 C 2.792680 3.552212 2.834006 1.389713 2.132418 16 H 3.300826 4.108475 2.975756 2.119136 3.060504 11 12 13 14 15 11 H 0.000000 12 C 3.379647 0.000000 13 H 4.258412 1.074244 0.000000 14 H 3.757910 1.072600 1.812458 0.000000 15 C 2.136591 1.373469 2.128496 2.124931 0.000000 16 H 2.439514 2.107833 2.435086 3.057038 1.075996 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 1.059108 1.210400 -0.253056 2 6 0 1.439970 -0.004105 0.304793 3 1 0 0.903019 1.277310 -1.312892 4 1 0 1.357851 2.129124 0.217179 5 1 0 1.802485 -0.001962 1.317883 6 6 0 1.080410 -1.205956 -0.254340 7 1 0 1.357879 -2.129279 0.219468 8 1 0 0.887231 -1.273369 -1.307252 9 6 0 -1.059369 1.210111 0.252975 10 1 0 -0.903030 1.277057 1.312777 11 1 0 -1.358772 2.128733 -0.217052 12 6 0 -1.079951 -1.206247 0.254302 13 1 0 -1.357331 -2.129678 -0.219341 14 1 0 -0.886143 -1.273541 1.307098 15 6 0 -1.440114 -0.004507 -0.304733 16 1 0 -1.803508 -0.002566 -1.317505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606810 3.6663474 2.3307850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7348815868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615469675 A.U. after 8 cycles Convg = 0.6421D-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 -0.016746759 -0.000057644 0.004009649 2 6 -0.000036436 0.000005335 0.000026726 3 1 -0.000002752 -0.000004659 0.000013232 4 1 0.000010755 0.000005454 -0.000010354 5 1 0.000054799 0.000008528 -0.000023211 6 6 -0.005255964 -0.000037276 0.001275722 7 1 -0.000020491 0.000083624 -0.000047792 8 1 -0.000009324 0.000001794 0.000069948 9 6 0.016717491 -0.000056566 -0.004005094 10 1 0.000004665 -0.000007513 -0.000017557 11 1 0.000007253 0.000006512 0.000002479 12 6 0.005272728 -0.000021896 -0.001288338 13 1 0.000017024 0.000081177 0.000048720 14 1 -0.000012384 -0.000001147 -0.000065627 15 6 0.000027924 -0.000024609 -0.000004280 16 1 -0.000028528 0.000018887 0.000015777 ------------------------------------------------------------------- Cartesian Forces: Max 0.016746759 RMS 0.003682184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003758209 RMS 0.000563518 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 --- -0.02371 0.00497 0.01477 0.02482 0.02542 Eigenvalues --- 0.03161 0.03402 0.03470 0.03601 0.04208 Eigenvalues --- 0.04353 0.04722 0.04891 0.05597 0.05826 Eigenvalues --- 0.05919 0.05953 0.06257 0.06373 0.06748 Eigenvalues --- 0.06827 0.07292 0.07806 0.07925 0.08144 Eigenvalues --- 0.08590 0.08920 0.12597 0.26855 0.27259 Eigenvalues --- 0.28364 0.28515 0.28858 0.29055 0.29294 Eigenvalues --- 0.30011 0.33338 0.34599 0.35507 0.36481 Eigenvalues --- 0.36482 0.36979 Eigenvectors required to have negative eigenvalues: R4 R16 R6 R13 R17 1 -0.32864 0.30794 -0.23828 -0.23822 0.22741 R20 R12 R5 R21 R18 1 0.22738 -0.17447 -0.17440 0.16167 0.16158 RFO step: Lambda0=6.630632587D-04 Lambda=-5.05892233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.00914792 RMS(Int)= 0.00013397 Iteration 2 RMS(Cart)= 0.00009292 RMS(Int)= 0.00009102 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62613 0.00080 0.00000 -0.00406 -0.00417 2.62197 R2 2.02833 0.00050 0.00000 0.00055 0.00049 2.02883 R3 2.03040 0.00094 0.00000 0.00059 0.00057 2.03097 R4 4.11598 -0.00378 0.00000 -0.07452 -0.07451 4.04148 R5 4.74554 -0.00210 0.00000 -0.05076 -0.05074 4.69480 R6 4.88805 -0.00216 0.00000 -0.05042 -0.05043 4.83762 R7 5.25233 -0.00209 0.00000 -0.06111 -0.06101 5.19132 R8 2.03334 0.00000 0.00000 -0.00110 -0.00110 2.03224 R9 2.59523 0.00032 0.00000 0.00806 0.00791 2.60314 R10 5.25197 -0.00209 0.00000 -0.06109 -0.06100 5.19097 R11 5.27751 -0.00103 0.00000 -0.08190 -0.08183 5.19569 R12 4.74598 -0.00210 0.00000 -0.05077 -0.05075 4.69523 R13 4.88733 -0.00216 0.00000 -0.05036 -0.05037 4.83696 R14 2.02977 0.00028 0.00000 0.00048 0.00041 2.03019 R15 2.02681 0.00018 0.00000 0.00041 0.00033 2.02715 R16 4.19520 -0.00123 0.00000 -0.12699 -0.12702 4.06818 R17 4.92738 -0.00060 0.00000 -0.08991 -0.08987 4.83750 R18 4.74754 -0.00069 0.00000 -0.07687 -0.07686 4.67068 R19 5.27797 -0.00104 0.00000 -0.08194 -0.08187 5.19611 R20 4.92707 -0.00060 0.00000 -0.08991 -0.08987 4.83720 R21 4.74858 -0.00070 0.00000 -0.07696 -0.07696 4.67163 R22 2.02834 0.00050 0.00000 0.00054 0.00049 2.02883 R23 2.03041 0.00094 0.00000 0.00059 0.00057 2.03098 R24 2.62615 0.00080 0.00000 -0.00406 -0.00416 2.62199 R25 2.02977 0.00029 0.00000 0.00048 0.00041 2.03018 R26 2.02680 0.00018 0.00000 0.00041 0.00034 2.02714 R27 2.59527 0.00031 0.00000 0.00805 0.00790 2.60317 R28 2.03334 0.00000 0.00000 -0.00111 -0.00111 2.03223 A1 2.08366 -0.00017 0.00000 -0.00261 -0.00269 2.08097 A2 2.08907 -0.00038 0.00000 -0.00551 -0.00557 2.08349 A3 1.55789 0.00016 0.00000 0.00017 0.00020 1.55809 A4 2.16629 0.00071 0.00000 0.00711 0.00717 2.17345 A5 1.44240 0.00015 0.00000 0.00053 0.00054 1.44295 A6 2.00345 -0.00013 0.00000 -0.00276 -0.00291 2.00055 A7 2.09485 0.00090 0.00000 0.01414 0.01417 2.10902 A8 1.42597 0.00034 0.00000 0.00665 0.00664 1.43261 A9 1.44863 0.00037 0.00000 0.00544 0.00542 1.45405 A10 1.49236 0.00023 0.00000 0.00692 0.00689 1.49925 A11 1.52099 0.00029 0.00000 0.00792 0.00791 1.52891 A12 2.25479 0.00082 0.00000 0.01566 0.01570 2.27048 A13 0.72505 0.00058 0.00000 0.00751 0.00754 0.73259 A14 0.82383 0.00057 0.00000 0.00868 0.00872 0.83254 A15 0.81605 0.00059 0.00000 0.00765 0.00769 0.82373 A16 2.05843 0.00005 0.00000 0.00209 0.00207 2.06050 A17 2.12893 -0.00016 0.00000 -0.00675 -0.00686 2.12208 A18 1.69264 -0.00027 0.00000 0.00225 0.00225 1.69489 A19 2.06375 0.00004 0.00000 0.00079 0.00079 2.06454 A20 1.89616 0.00010 0.00000 0.00379 0.00379 1.89995 A21 1.89853 0.00011 0.00000 0.00306 0.00308 1.90160 A22 1.71065 0.00028 0.00000 -0.00923 -0.00923 1.70142 A23 0.89710 0.00045 0.00000 0.01203 0.01210 0.90920 A24 2.10022 -0.00007 0.00000 -0.00992 -0.01027 2.08995 A25 2.09648 0.00001 0.00000 -0.00522 -0.00558 2.09091 A26 2.15217 0.00003 0.00000 0.01906 0.01913 2.17131 A27 1.54617 -0.00012 0.00000 0.00730 0.00728 1.55345 A28 1.43750 -0.00016 0.00000 0.00647 0.00645 1.44395 A29 2.01029 -0.00006 0.00000 -0.00449 -0.00506 2.00524 A30 1.50172 0.00016 0.00000 0.01133 0.01134 1.51307 A31 1.47552 0.00013 0.00000 0.00959 0.00957 1.48509 A32 2.22771 0.00040 0.00000 0.02435 0.02449 2.25220 A33 1.39226 0.00011 0.00000 0.01550 0.01547 1.40774 A34 2.05700 0.00028 0.00000 0.02822 0.02830 2.08530 A35 1.41685 0.00009 0.00000 0.01472 0.01471 1.43156 A36 0.72274 0.00017 0.00000 0.01226 0.01231 0.73504 A37 0.80743 0.00024 0.00000 0.01352 0.01361 0.82104 A38 0.81770 0.00026 0.00000 0.01426 0.01436 0.83206 A39 0.82384 0.00057 0.00000 0.00867 0.00871 0.83256 A40 0.81614 0.00059 0.00000 0.00764 0.00768 0.82382 A41 1.44835 0.00037 0.00000 0.00544 0.00542 1.45377 A42 2.25526 0.00081 0.00000 0.01563 0.01566 2.27093 A43 1.44253 0.00015 0.00000 0.00053 0.00054 1.44307 A44 0.72510 0.00057 0.00000 0.00750 0.00754 0.73263 A45 2.09455 0.00090 0.00000 0.01414 0.01417 2.10872 A46 1.49281 0.00022 0.00000 0.00690 0.00687 1.49967 A47 1.55810 0.00016 0.00000 0.00017 0.00019 1.55830 A48 1.42566 0.00034 0.00000 0.00666 0.00664 1.43230 A49 1.52134 0.00029 0.00000 0.00789 0.00788 1.52922 A50 2.16655 0.00071 0.00000 0.00710 0.00716 2.17371 A51 2.00337 -0.00013 0.00000 -0.00276 -0.00291 2.00046 A52 2.08363 -0.00017 0.00000 -0.00261 -0.00269 2.08094 A53 2.08902 -0.00038 0.00000 -0.00550 -0.00557 2.08345 A54 0.80749 0.00024 0.00000 0.01352 0.01361 0.82110 A55 0.81768 0.00026 0.00000 0.01426 0.01436 0.83204 A56 2.22796 0.00040 0.00000 0.02435 0.02449 2.25245 A57 1.41628 0.00009 0.00000 0.01476 0.01475 1.43102 A58 1.43766 -0.00016 0.00000 0.00646 0.00644 1.44410 A59 0.72269 0.00017 0.00000 0.01226 0.01231 0.73500 A60 1.50187 0.00016 0.00000 0.01133 0.01134 1.51322 A61 1.39168 0.00011 0.00000 0.01554 0.01551 1.40719 A62 2.15243 0.00002 0.00000 0.01905 0.01912 2.17155 A63 1.47577 0.00013 0.00000 0.00959 0.00958 1.48535 A64 2.05630 0.00029 0.00000 0.02827 0.02835 2.08465 A65 1.54645 -0.00012 0.00000 0.00728 0.00726 1.55371 A66 2.01032 -0.00006 0.00000 -0.00449 -0.00506 2.00526 A67 2.10024 -0.00007 0.00000 -0.00993 -0.01027 2.08997 A68 2.09650 0.00001 0.00000 -0.00522 -0.00557 2.09092 A69 0.89702 0.00045 0.00000 0.01203 0.01210 0.90913 A70 1.71046 0.00028 0.00000 -0.00922 -0.00921 1.70125 A71 1.89693 0.00010 0.00000 0.00373 0.00374 1.90067 A72 1.69247 -0.00027 0.00000 0.00226 0.00226 1.69473 A73 1.89923 0.00011 0.00000 0.00302 0.00304 1.90226 A74 2.12889 -0.00015 0.00000 -0.00674 -0.00685 2.12204 A75 2.05859 0.00004 0.00000 0.00207 0.00205 2.06064 A76 2.06376 0.00004 0.00000 0.00080 0.00080 2.06456 D1 2.90672 -0.00063 0.00000 -0.01150 -0.01149 2.89524 D2 -0.50911 -0.00092 0.00000 -0.02752 -0.02750 -0.53660 D3 -1.35893 -0.00065 0.00000 -0.00556 -0.00552 -1.36445 D4 0.27034 0.00089 0.00000 0.01317 0.01316 0.28350 D5 3.13770 0.00060 0.00000 -0.00285 -0.00285 3.13485 D6 2.28787 0.00087 0.00000 0.01911 0.01913 2.30700 D7 -1.20273 0.00051 0.00000 0.00470 0.00474 -1.19799 D8 1.66463 0.00022 0.00000 -0.01131 -0.01127 1.65336 D9 0.81480 0.00049 0.00000 0.01064 0.01071 0.82551 D10 -1.62318 0.00021 0.00000 0.00067 0.00068 -1.62250 D11 1.24417 -0.00008 0.00000 -0.01535 -0.01533 1.22884 D12 0.39435 0.00019 0.00000 0.00661 0.00665 0.40099 D13 -2.02105 -0.00006 0.00000 -0.00412 -0.00411 -2.02516 D14 0.84631 -0.00035 0.00000 -0.02013 -0.02013 0.82618 D15 -0.00352 -0.00008 0.00000 0.00182 0.00185 -0.00167 D16 -0.41116 0.00011 0.00000 0.00200 0.00209 -0.40907 D17 0.00718 0.00017 0.00000 -0.00385 -0.00385 0.00333 D18 -2.14841 -0.00005 0.00000 -0.00163 -0.00162 -2.15003 D19 1.69985 -0.00018 0.00000 -0.00204 -0.00201 1.69784 D20 2.11818 -0.00012 0.00000 -0.00788 -0.00795 2.11024 D21 -0.03741 -0.00034 0.00000 -0.00566 -0.00571 -0.04312 D22 -2.55144 0.00019 0.00000 0.00314 0.00322 -2.54822 D23 -2.13311 0.00025 0.00000 -0.00270 -0.00272 -2.13582 D24 1.99449 0.00002 0.00000 -0.00048 -0.00048 1.99401 D25 -2.08394 0.00016 0.00000 0.00421 0.00426 -2.07968 D26 -1.66561 0.00022 0.00000 -0.00164 -0.00168 -1.66728 D27 2.46199 -0.00001 0.00000 0.00059 0.00056 2.46254 D28 -3.09677 -0.00008 0.00000 0.00169 0.00172 -3.09505 D29 -2.67844 -0.00002 0.00000 -0.00416 -0.00421 -2.68265 D30 1.44915 -0.00024 0.00000 -0.00193 -0.00198 1.44717 D31 -3.10089 0.00018 0.00000 -0.01384 -0.01374 -3.11463 D32 0.46969 0.00053 0.00000 0.03969 0.03960 0.50929 D33 -1.23709 0.00036 0.00000 0.00939 0.00932 -1.22777 D34 -1.65510 0.00026 0.00000 0.00261 0.00253 -1.65257 D35 -0.84156 0.00053 0.00000 0.01648 0.01651 -0.82504 D36 -0.23434 -0.00011 0.00000 -0.02971 -0.02960 -0.26394 D37 -2.94694 0.00024 0.00000 0.02382 0.02374 -2.92321 D38 1.62947 0.00007 0.00000 -0.00648 -0.00654 1.62292 D39 1.21146 -0.00002 0.00000 -0.01326 -0.01333 1.19812 D40 2.02500 0.00024 0.00000 0.00061 0.00065 2.02565 D41 -2.26303 -0.00044 0.00000 -0.02845 -0.02836 -2.29138 D42 1.30756 -0.00009 0.00000 0.02507 0.02498 1.33253 D43 -0.39922 -0.00025 0.00000 -0.00523 -0.00531 -0.40452 D44 -0.81723 -0.00035 0.00000 -0.01200 -0.01210 -0.82932 D45 -0.00369 -0.00009 0.00000 0.00187 0.00189 -0.00180 D46 2.46226 0.00000 0.00000 0.00059 0.00056 2.46282 D47 1.44941 -0.00024 0.00000 -0.00192 -0.00197 1.44744 D48 -0.03697 -0.00034 0.00000 -0.00565 -0.00571 -0.04268 D49 1.99470 0.00002 0.00000 -0.00048 -0.00048 1.99422 D50 -2.14798 -0.00005 0.00000 -0.00162 -0.00161 -2.14959 D51 -1.66555 0.00022 0.00000 -0.00163 -0.00167 -1.66722 D52 -2.67839 -0.00002 0.00000 -0.00415 -0.00420 -2.68260 D53 2.11841 -0.00012 0.00000 -0.00788 -0.00794 2.11047 D54 -2.13310 0.00025 0.00000 -0.00270 -0.00271 -2.13582 D55 0.00740 0.00017 0.00000 -0.00385 -0.00384 0.00356 D56 -2.08398 0.00016 0.00000 0.00422 0.00427 -2.07972 D57 -3.09683 -0.00008 0.00000 0.00170 0.00173 -3.09510 D58 1.69997 -0.00018 0.00000 -0.00203 -0.00200 1.69797 D59 -2.55154 0.00019 0.00000 0.00315 0.00322 -2.54832 D60 -0.41103 0.00011 0.00000 0.00200 0.00209 -0.40894 D61 2.68695 0.00009 0.00000 0.00042 0.00047 2.68742 D62 1.66993 0.00009 0.00000 -0.00299 -0.00296 1.66697 D63 2.14869 0.00007 0.00000 -0.00320 -0.00324 2.14545 D64 -2.12612 0.00014 0.00000 0.00717 0.00727 -2.11885 D65 0.00713 0.00017 0.00000 -0.00379 -0.00381 0.00332 D66 -1.45476 0.00005 0.00000 0.00496 0.00501 -1.44975 D67 -2.47178 0.00006 0.00000 0.00155 0.00159 -2.47020 D68 -1.99303 0.00003 0.00000 0.00133 0.00131 -1.99172 D69 0.01535 0.00010 0.00000 0.01171 0.01181 0.02716 D70 2.14860 0.00013 0.00000 0.00074 0.00074 2.14934 D71 3.09633 -0.00009 0.00000 -0.00022 -0.00022 3.09612 D72 2.07931 -0.00009 0.00000 -0.00364 -0.00364 2.07567 D73 2.55807 -0.00011 0.00000 -0.00385 -0.00392 2.55415 D74 -1.71674 -0.00004 0.00000 0.00653 0.00659 -1.71016 D75 0.41651 -0.00001 0.00000 -0.00444 -0.00449 0.41202 D76 0.41664 -0.00001 0.00000 -0.00444 -0.00449 0.41215 D77 0.00735 0.00017 0.00000 -0.00379 -0.00380 0.00355 D78 2.14918 0.00013 0.00000 0.00072 0.00071 2.14989 D79 2.55796 -0.00011 0.00000 -0.00385 -0.00392 2.55404 D80 2.14867 0.00007 0.00000 -0.00321 -0.00324 2.14543 D81 -1.99268 0.00003 0.00000 0.00130 0.00127 -1.99141 D82 -1.71649 -0.00004 0.00000 0.00652 0.00658 -1.70992 D83 -2.12578 0.00014 0.00000 0.00717 0.00726 -2.11852 D84 0.01605 0.00010 0.00000 0.01167 0.01177 0.02782 D85 3.09632 -0.00009 0.00000 -0.00022 -0.00022 3.09610 D86 2.68703 0.00009 0.00000 0.00042 0.00047 2.68750 D87 -1.45432 0.00005 0.00000 0.00493 0.00498 -1.44934 D88 2.07921 -0.00009 0.00000 -0.00363 -0.00363 2.07558 D89 1.66992 0.00009 0.00000 -0.00298 -0.00295 1.66698 D90 -2.47143 0.00005 0.00000 0.00152 0.00156 -2.46987 D91 -0.00363 -0.00008 0.00000 0.00182 0.00185 -0.00178 D92 0.84590 -0.00035 0.00000 -0.02012 -0.02011 0.82579 D93 -2.02196 -0.00006 0.00000 -0.00408 -0.00407 -2.02603 D94 0.81468 0.00049 0.00000 0.01063 0.01070 0.82539 D95 1.66422 0.00022 0.00000 -0.01130 -0.01125 1.65296 D96 -1.20364 0.00051 0.00000 0.00474 0.00478 -1.19886 D97 0.39419 0.00019 0.00000 0.00660 0.00664 0.40083 D98 1.24373 -0.00008 0.00000 -0.01533 -0.01532 1.22841 D99 -1.62413 0.00021 0.00000 0.00071 0.00072 -1.62341 D100 -1.35881 -0.00065 0.00000 -0.00557 -0.00552 -1.36433 D101 -0.50927 -0.00091 0.00000 -0.02750 -0.02748 -0.53675 D102 2.90605 -0.00062 0.00000 -0.01146 -0.01144 2.89461 D103 2.28840 0.00086 0.00000 0.01906 0.01908 2.30748 D104 3.13793 0.00059 0.00000 -0.00287 -0.00287 3.13506 D105 0.27007 0.00089 0.00000 0.01317 0.01316 0.28323 D106 -0.00357 -0.00009 0.00000 0.00187 0.00189 -0.00168 D107 -0.84117 0.00053 0.00000 0.01647 0.01650 -0.82467 D108 2.02592 0.00023 0.00000 0.00057 0.00061 2.02653 D109 -0.39907 -0.00025 0.00000 -0.00522 -0.00530 -0.40437 D110 -1.23667 0.00036 0.00000 0.00938 0.00931 -1.22736 D111 1.63042 0.00007 0.00000 -0.00652 -0.00658 1.62383 D112 -0.81706 -0.00035 0.00000 -0.01200 -0.01210 -0.82916 D113 -1.65466 0.00026 0.00000 0.00260 0.00251 -1.65215 D114 1.21243 -0.00003 0.00000 -0.01330 -0.01338 1.19905 D115 -2.26332 -0.00044 0.00000 -0.02844 -0.02835 -2.29167 D116 -3.10091 0.00018 0.00000 -0.01384 -0.01374 -3.11466 D117 -0.23383 -0.00012 0.00000 -0.02974 -0.02963 -0.26346 D118 1.30708 -0.00008 0.00000 0.02511 0.02502 1.33210 D119 0.46948 0.00053 0.00000 0.03972 0.03963 0.50911 D120 -2.94662 0.00024 0.00000 0.02381 0.02374 -2.92288 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.063086 0.001800 NO RMS Displacement 0.009146 0.001200 NO Predicted change in Energy=-1.777382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039690 1.208559 -0.249488 2 6 0 1.424992 -0.002677 0.306899 3 1 0 0.892476 1.274728 -1.310895 4 1 0 1.349420 2.125573 0.217654 5 1 0 1.789393 -0.001428 1.318693 6 6 0 1.047312 -1.204908 -0.249491 7 1 0 1.341590 -2.125350 0.219944 8 1 0 0.873503 -1.272255 -1.305891 9 6 0 -1.039962 1.208269 0.249409 10 1 0 -0.892499 1.274481 1.310783 11 1 0 -1.350323 2.125176 -0.217537 12 6 0 -1.046860 -1.205198 0.249448 13 1 0 -1.341042 -2.125751 -0.219820 14 1 0 -0.872464 -1.272441 1.305753 15 6 0 -1.425130 -0.003087 -0.306836 16 1 0 -1.790363 -0.002025 -1.318323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387485 0.000000 3 H 1.073609 2.128989 0.000000 4 H 1.074742 2.131460 1.808092 0.000000 5 H 2.117856 1.075415 3.057412 2.435158 0.000000 6 C 2.413479 1.377524 2.701694 3.376625 2.111456 7 H 3.380304 2.126091 3.755756 4.250931 2.432863 8 H 2.701489 2.125338 2.547059 3.754054 3.056517 9 C 2.138657 2.746943 2.484609 2.559610 3.257605 10 H 2.484380 2.830138 3.171644 2.635429 2.969942 11 H 2.559956 3.536264 2.636065 2.734594 4.091487 12 C 3.229373 2.749438 3.513649 4.103316 3.261392 13 H 4.097119 3.526446 4.212162 5.050121 4.084042 14 H 3.497208 2.808615 4.055851 4.203240 2.949767 15 C 2.747128 2.915454 2.830591 3.536158 3.602154 16 H 3.258393 3.602757 2.971158 4.091960 4.446180 6 7 8 9 10 6 C 0.000000 7 H 1.074329 0.000000 8 H 1.072719 1.809709 0.000000 9 C 3.229402 4.097032 3.497614 0.000000 10 H 3.513501 4.211880 4.056058 1.073612 0.000000 11 H 4.103552 5.050224 4.203862 1.074747 1.808050 12 C 2.152788 2.559734 2.472118 2.413477 2.701679 13 H 2.559896 2.718438 2.610022 3.380313 3.755731 14 H 2.471616 2.609304 3.141510 2.701452 2.547006 15 C 2.749661 3.526505 2.809380 1.387496 2.128982 16 H 3.262167 4.084594 2.951241 2.117946 3.057421 11 12 13 14 15 11 H 0.000000 12 C 3.376619 0.000000 13 H 4.250938 1.074325 0.000000 14 H 3.754006 1.072715 1.809718 0.000000 15 C 2.131449 1.377538 2.126111 2.125357 0.000000 16 H 2.435231 2.111476 2.432861 3.056514 1.075409 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 1.038394 1.208420 -0.254825 2 6 0 1.426551 -0.002814 0.299576 3 1 0 0.885731 1.274589 -1.315462 4 1 0 1.350517 2.125435 0.210720 5 1 0 1.796143 -0.001564 1.309486 6 6 0 1.046021 -1.205047 -0.254865 7 1 0 1.342706 -2.125488 0.213053 8 1 0 0.866789 -1.272395 -1.310359 9 6 0 -1.038669 1.208127 0.254745 10 1 0 -0.885757 1.274340 1.315347 11 1 0 -1.351425 2.125033 -0.210601 12 6 0 -1.045561 -1.205340 0.254821 13 1 0 -1.342148 -2.125894 -0.212929 14 1 0 -0.865743 -1.272582 1.310218 15 6 0 -1.426686 -0.003230 -0.299513 16 1 0 -1.797109 -0.002169 -1.309112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5740905 3.7786700 2.3776579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0650278106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617193731 A.U. after 11 cycles Convg = 0.3959D-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 -0.010790232 -0.000168210 0.003243615 2 6 0.001157199 0.001241168 -0.000452561 3 1 -0.000537035 0.000170490 0.000176868 4 1 -0.000656984 0.000345677 0.000015622 5 1 0.000120352 -0.000078364 0.000345825 6 6 -0.005113773 -0.000948783 0.001344315 7 1 -0.000393412 -0.000487398 -0.000062868 8 1 0.000180808 -0.000069524 -0.000185537 9 6 0.010763535 -0.000169479 -0.003238132 10 1 0.000537750 0.000168141 -0.000179826 11 1 0.000673094 0.000346560 -0.000023614 12 6 0.005129940 -0.000938440 -0.001351390 13 1 0.000391488 -0.000489775 0.000062798 14 1 -0.000202901 -0.000072180 0.000188474 15 6 -0.001162738 0.001220669 0.000471456 16 1 -0.000097090 -0.000070553 -0.000355047 ------------------------------------------------------------------- Cartesian Forces: Max 0.010790232 RMS 0.002583714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002539848 RMS 0.000429696 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 --- -0.02403 0.00608 0.01468 0.02508 0.02527 Eigenvalues --- 0.03145 0.03403 0.03460 0.03599 0.04167 Eigenvalues --- 0.04315 0.04701 0.04822 0.05629 0.05874 Eigenvalues --- 0.05942 0.05989 0.06323 0.06410 0.06837 Eigenvalues --- 0.06884 0.07265 0.07792 0.07883 0.08135 Eigenvalues --- 0.08666 0.08887 0.12785 0.26662 0.26932 Eigenvalues --- 0.28191 0.28320 0.28674 0.28754 0.29067 Eigenvalues --- 0.29733 0.33232 0.34482 0.35361 0.36480 Eigenvalues --- 0.36482 0.36754 Eigenvectors required to have negative eigenvalues: R4 R16 R17 R20 R6 1 -0.32175 0.31548 0.23271 0.23268 -0.23176 R13 R12 R5 R21 R18 1 -0.23172 -0.16744 -0.16738 0.16590 0.16578 RFO step: Lambda0=1.521058294D-04 Lambda=-3.05759043D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.00921673 RMS(Int)= 0.00012771 Iteration 2 RMS(Cart)= 0.00008958 RMS(Int)= 0.00008489 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62197 0.00073 0.00000 0.00028 0.00017 2.62214 R2 2.02883 0.00039 0.00000 0.00083 0.00073 2.02956 R3 2.03097 0.00075 0.00000 0.00092 0.00085 2.03182 R4 4.04148 -0.00254 0.00000 -0.08872 -0.08871 3.95276 R5 4.69480 -0.00164 0.00000 -0.06514 -0.06510 4.62970 R6 4.83762 -0.00162 0.00000 -0.06460 -0.06459 4.77302 R7 5.19132 -0.00118 0.00000 -0.06226 -0.06216 5.12916 R8 2.03224 0.00037 0.00000 0.00044 0.00044 2.03268 R9 2.60314 0.00129 0.00000 0.00982 0.00969 2.61283 R10 5.19097 -0.00118 0.00000 -0.06222 -0.06212 5.12885 R11 5.19569 -0.00031 0.00000 -0.07230 -0.07222 5.12347 R12 4.69523 -0.00164 0.00000 -0.06515 -0.06511 4.63012 R13 4.83696 -0.00162 0.00000 -0.06450 -0.06448 4.77248 R14 2.03019 0.00057 0.00000 0.00154 0.00146 2.03165 R15 2.02715 0.00025 0.00000 0.00126 0.00120 2.02834 R16 4.06818 -0.00123 0.00000 -0.11755 -0.11760 3.95058 R17 4.83750 -0.00072 0.00000 -0.08448 -0.08446 4.75304 R18 4.67068 -0.00054 0.00000 -0.07155 -0.07153 4.59915 R19 5.19611 -0.00032 0.00000 -0.07237 -0.07229 5.12382 R20 4.83720 -0.00072 0.00000 -0.08448 -0.08446 4.75274 R21 4.67163 -0.00054 0.00000 -0.07170 -0.07169 4.59994 R22 2.02883 0.00039 0.00000 0.00083 0.00073 2.02956 R23 2.03098 0.00076 0.00000 0.00091 0.00085 2.03182 R24 2.62199 0.00073 0.00000 0.00028 0.00017 2.62215 R25 2.03018 0.00057 0.00000 0.00154 0.00146 2.03164 R26 2.02714 0.00025 0.00000 0.00127 0.00120 2.02834 R27 2.60317 0.00129 0.00000 0.00981 0.00968 2.61285 R28 2.03223 0.00037 0.00000 0.00044 0.00044 2.03267 A1 2.08097 -0.00006 0.00000 -0.00371 -0.00381 2.07716 A2 2.08349 -0.00015 0.00000 -0.00379 -0.00392 2.07957 A3 1.55809 0.00015 0.00000 0.00388 0.00390 1.56199 A4 2.17345 0.00059 0.00000 0.01276 0.01286 2.18631 A5 1.44295 0.00012 0.00000 0.00301 0.00301 1.44596 A6 2.00055 -0.00015 0.00000 -0.00525 -0.00538 1.99517 A7 2.10902 0.00050 0.00000 0.01469 0.01475 2.12377 A8 1.43261 0.00007 0.00000 0.00534 0.00531 1.43792 A9 1.45405 0.00013 0.00000 0.00495 0.00494 1.45899 A10 1.49925 0.00000 0.00000 0.00569 0.00564 1.50489 A11 1.52891 -0.00002 0.00000 0.00493 0.00489 1.53380 A12 2.27048 0.00042 0.00000 0.01567 0.01570 2.28619 A13 0.73259 0.00044 0.00000 0.00948 0.00955 0.74214 A14 0.83254 0.00044 0.00000 0.01061 0.01068 0.84322 A15 0.82373 0.00048 0.00000 0.01029 0.01036 0.83409 A16 2.06050 0.00001 0.00000 0.00120 0.00118 2.06168 A17 2.12208 -0.00004 0.00000 -0.00573 -0.00591 2.11617 A18 1.69489 -0.00004 0.00000 -0.00095 -0.00094 1.69395 A19 2.06454 -0.00005 0.00000 -0.00059 -0.00058 2.06396 A20 1.89995 0.00009 0.00000 0.00409 0.00409 1.90404 A21 1.90160 0.00005 0.00000 0.00331 0.00332 1.90492 A22 1.70142 0.00018 0.00000 -0.00741 -0.00740 1.69403 A23 0.90920 0.00051 0.00000 0.01299 0.01306 0.92226 A24 2.08995 0.00014 0.00000 -0.00630 -0.00661 2.08334 A25 2.09091 -0.00013 0.00000 -0.00724 -0.00753 2.08338 A26 2.17131 0.00016 0.00000 0.01910 0.01920 2.19051 A27 1.55345 -0.00005 0.00000 0.00787 0.00787 1.56132 A28 1.44395 -0.00027 0.00000 0.00535 0.00532 1.44927 A29 2.00524 -0.00013 0.00000 -0.00668 -0.00715 1.99809 A30 1.51307 -0.00011 0.00000 0.00767 0.00765 1.52072 A31 1.48509 0.00002 0.00000 0.00835 0.00832 1.49341 A32 2.25220 0.00037 0.00000 0.02172 0.02182 2.27403 A33 1.40774 0.00016 0.00000 0.01428 0.01425 1.42198 A34 2.08530 0.00035 0.00000 0.02602 0.02610 2.11140 A35 1.43156 0.00012 0.00000 0.01364 0.01365 1.44521 A36 0.73504 0.00023 0.00000 0.01165 0.01170 0.74674 A37 0.82104 0.00047 0.00000 0.01406 0.01417 0.83521 A38 0.83206 0.00034 0.00000 0.01331 0.01339 0.84545 A39 0.83256 0.00044 0.00000 0.01061 0.01068 0.84323 A40 0.82382 0.00048 0.00000 0.01028 0.01035 0.83417 A41 1.45377 0.00013 0.00000 0.00496 0.00495 1.45873 A42 2.27093 0.00042 0.00000 0.01560 0.01564 2.28656 A43 1.44307 0.00012 0.00000 0.00299 0.00300 1.44607 A44 0.73263 0.00044 0.00000 0.00947 0.00954 0.74217 A45 2.10872 0.00050 0.00000 0.01469 0.01475 2.12347 A46 1.49967 0.00000 0.00000 0.00563 0.00558 1.50526 A47 1.55830 0.00015 0.00000 0.00386 0.00388 1.56218 A48 1.43230 0.00007 0.00000 0.00536 0.00532 1.43762 A49 1.52922 -0.00003 0.00000 0.00488 0.00484 1.53406 A50 2.17371 0.00058 0.00000 0.01273 0.01283 2.18654 A51 2.00046 -0.00015 0.00000 -0.00524 -0.00537 1.99509 A52 2.08094 -0.00006 0.00000 -0.00370 -0.00380 2.07714 A53 2.08345 -0.00014 0.00000 -0.00378 -0.00391 2.07954 A54 0.82110 0.00047 0.00000 0.01406 0.01416 0.83526 A55 0.83204 0.00034 0.00000 0.01331 0.01339 0.84543 A56 2.25245 0.00037 0.00000 0.02172 0.02182 2.27427 A57 1.43102 0.00013 0.00000 0.01371 0.01373 1.44475 A58 1.44410 -0.00027 0.00000 0.00533 0.00530 1.44940 A59 0.73500 0.00023 0.00000 0.01166 0.01171 0.74671 A60 1.51322 -0.00011 0.00000 0.00767 0.00765 1.52086 A61 1.40719 0.00017 0.00000 0.01435 0.01432 1.42151 A62 2.17155 0.00016 0.00000 0.01908 0.01917 2.19072 A63 1.48535 0.00002 0.00000 0.00835 0.00832 1.49367 A64 2.08465 0.00036 0.00000 0.02611 0.02619 2.11084 A65 1.55371 -0.00006 0.00000 0.00783 0.00784 1.56155 A66 2.00526 -0.00013 0.00000 -0.00670 -0.00717 1.99810 A67 2.08997 0.00014 0.00000 -0.00629 -0.00661 2.08336 A68 2.09092 -0.00013 0.00000 -0.00724 -0.00753 2.08339 A69 0.90913 0.00051 0.00000 0.01299 0.01306 0.92219 A70 1.70125 0.00019 0.00000 -0.00738 -0.00737 1.69388 A71 1.90067 0.00008 0.00000 0.00399 0.00400 1.90466 A72 1.69473 -0.00003 0.00000 -0.00093 -0.00092 1.69381 A73 1.90226 0.00005 0.00000 0.00324 0.00324 1.90551 A74 2.12204 -0.00004 0.00000 -0.00571 -0.00589 2.11615 A75 2.06064 0.00001 0.00000 0.00116 0.00114 2.06178 A76 2.06456 -0.00005 0.00000 -0.00058 -0.00057 2.06399 D1 2.89524 -0.00030 0.00000 -0.01113 -0.01111 2.88413 D2 -0.53660 -0.00062 0.00000 -0.03130 -0.03126 -0.56787 D3 -1.36445 -0.00026 0.00000 -0.00730 -0.00727 -1.37172 D4 0.28350 0.00048 0.00000 0.01679 0.01680 0.30030 D5 3.13485 0.00015 0.00000 -0.00338 -0.00336 3.13149 D6 2.30700 0.00052 0.00000 0.02063 0.02064 2.32764 D7 -1.19799 0.00038 0.00000 0.00782 0.00790 -1.19009 D8 1.65336 0.00006 0.00000 -0.01235 -0.01226 1.64110 D9 0.82551 0.00042 0.00000 0.01166 0.01174 0.83725 D10 -1.62250 0.00016 0.00000 0.00237 0.00239 -1.62012 D11 1.22884 -0.00016 0.00000 -0.01780 -0.01777 1.21107 D12 0.40099 0.00020 0.00000 0.00621 0.00623 0.40722 D13 -2.02516 -0.00005 0.00000 -0.00261 -0.00259 -2.02776 D14 0.82618 -0.00038 0.00000 -0.02278 -0.02275 0.80343 D15 -0.00167 -0.00001 0.00000 0.00123 0.00125 -0.00042 D16 -0.40907 0.00007 0.00000 0.00429 0.00438 -0.40469 D17 0.00333 0.00003 0.00000 -0.00252 -0.00250 0.00083 D18 -2.15003 -0.00004 0.00000 0.00027 0.00028 -2.14975 D19 1.69784 -0.00004 0.00000 -0.00126 -0.00124 1.69660 D20 2.11024 -0.00009 0.00000 -0.00807 -0.00812 2.10212 D21 -0.04312 -0.00015 0.00000 -0.00528 -0.00533 -0.04845 D22 -2.54822 0.00000 0.00000 0.00066 0.00071 -2.54751 D23 -2.13582 -0.00005 0.00000 -0.00614 -0.00617 -2.14199 D24 1.99401 -0.00011 0.00000 -0.00335 -0.00339 1.99062 D25 -2.07968 0.00007 0.00000 0.00410 0.00415 -2.07553 D26 -1.66728 0.00003 0.00000 -0.00270 -0.00273 -1.67001 D27 2.46254 -0.00003 0.00000 0.00008 0.00006 2.46260 D28 -3.09505 -0.00010 0.00000 0.00104 0.00104 -3.09402 D29 -2.68265 -0.00014 0.00000 -0.00577 -0.00584 -2.68850 D30 1.44717 -0.00021 0.00000 -0.00298 -0.00306 1.44411 D31 -3.11463 0.00020 0.00000 -0.00647 -0.00642 -3.12105 D32 0.50929 0.00052 0.00000 0.04236 0.04225 0.55154 D33 -1.22777 0.00029 0.00000 0.01483 0.01479 -1.21298 D34 -1.65257 0.00017 0.00000 0.00821 0.00813 -1.64444 D35 -0.82504 0.00050 0.00000 0.02095 0.02096 -0.80408 D36 -0.26394 -0.00012 0.00000 -0.02640 -0.02632 -0.29026 D37 -2.92321 0.00020 0.00000 0.02243 0.02235 -2.90085 D38 1.62292 -0.00003 0.00000 -0.00510 -0.00512 1.61781 D39 1.19812 -0.00014 0.00000 -0.01172 -0.01177 1.18635 D40 2.02565 0.00019 0.00000 0.00102 0.00106 2.02671 D41 -2.29138 -0.00032 0.00000 -0.02617 -0.02612 -2.31751 D42 1.33253 0.00000 0.00000 0.02266 0.02255 1.35508 D43 -0.40452 -0.00023 0.00000 -0.00487 -0.00492 -0.40944 D44 -0.82932 -0.00034 0.00000 -0.01149 -0.01157 -0.84090 D45 -0.00180 -0.00001 0.00000 0.00125 0.00126 -0.00054 D46 2.46282 -0.00003 0.00000 0.00008 0.00005 2.46287 D47 1.44744 -0.00020 0.00000 -0.00298 -0.00306 1.44438 D48 -0.04268 -0.00015 0.00000 -0.00528 -0.00534 -0.04802 D49 1.99422 -0.00011 0.00000 -0.00336 -0.00339 1.99083 D50 -2.14959 -0.00004 0.00000 0.00025 0.00026 -2.14933 D51 -1.66722 0.00003 0.00000 -0.00270 -0.00272 -1.66993 D52 -2.68260 -0.00014 0.00000 -0.00576 -0.00583 -2.68843 D53 2.11047 -0.00009 0.00000 -0.00806 -0.00811 2.10236 D54 -2.13582 -0.00005 0.00000 -0.00613 -0.00616 -2.14198 D55 0.00356 0.00003 0.00000 -0.00252 -0.00251 0.00105 D56 -2.07972 0.00007 0.00000 0.00412 0.00416 -2.07555 D57 -3.09510 -0.00010 0.00000 0.00105 0.00105 -3.09405 D58 1.69797 -0.00004 0.00000 -0.00125 -0.00122 1.69674 D59 -2.54832 0.00000 0.00000 0.00068 0.00072 -2.54760 D60 -0.40894 0.00007 0.00000 0.00429 0.00438 -0.40457 D61 2.68742 0.00004 0.00000 0.00331 0.00340 2.69082 D62 1.66697 0.00013 0.00000 0.00045 0.00051 1.66748 D63 2.14545 0.00010 0.00000 0.00180 0.00181 2.14726 D64 -2.11885 0.00013 0.00000 0.00953 0.00964 -2.10922 D65 0.00332 0.00003 0.00000 -0.00251 -0.00250 0.00083 D66 -1.44975 0.00006 0.00000 0.00542 0.00549 -1.44426 D67 -2.47020 0.00014 0.00000 0.00256 0.00260 -2.46759 D68 -1.99172 0.00012 0.00000 0.00391 0.00390 -1.98782 D69 0.02716 0.00014 0.00000 0.01164 0.01173 0.03889 D70 2.14934 0.00004 0.00000 -0.00040 -0.00040 2.14893 D71 3.09612 -0.00013 0.00000 -0.00024 -0.00022 3.09590 D72 2.07567 -0.00004 0.00000 -0.00310 -0.00310 2.07257 D73 2.55415 -0.00007 0.00000 -0.00174 -0.00180 2.55235 D74 -1.71016 -0.00004 0.00000 0.00599 0.00603 -1.70413 D75 0.41202 -0.00015 0.00000 -0.00605 -0.00611 0.40591 D76 0.41215 -0.00015 0.00000 -0.00605 -0.00611 0.40604 D77 0.00355 0.00003 0.00000 -0.00251 -0.00250 0.00105 D78 2.14989 0.00004 0.00000 -0.00046 -0.00046 2.14943 D79 2.55404 -0.00007 0.00000 -0.00174 -0.00180 2.55224 D80 2.14543 0.00011 0.00000 0.00181 0.00181 2.14725 D81 -1.99141 0.00011 0.00000 0.00386 0.00384 -1.98757 D82 -1.70992 -0.00004 0.00000 0.00597 0.00601 -1.70391 D83 -2.11852 0.00013 0.00000 0.00951 0.00961 -2.10890 D84 0.02782 0.00014 0.00000 0.01156 0.01165 0.03947 D85 3.09610 -0.00013 0.00000 -0.00023 -0.00021 3.09589 D86 2.68750 0.00004 0.00000 0.00331 0.00340 2.69090 D87 -1.44934 0.00005 0.00000 0.00536 0.00543 -1.44391 D88 2.07558 -0.00004 0.00000 -0.00308 -0.00308 2.07250 D89 1.66698 0.00013 0.00000 0.00047 0.00053 1.66750 D90 -2.46987 0.00014 0.00000 0.00252 0.00256 -2.46731 D91 -0.00178 -0.00001 0.00000 0.00123 0.00124 -0.00054 D92 0.82579 -0.00038 0.00000 -0.02274 -0.02272 0.80308 D93 -2.02603 -0.00005 0.00000 -0.00252 -0.00251 -2.02853 D94 0.82539 0.00042 0.00000 0.01165 0.01174 0.83712 D95 1.65296 0.00006 0.00000 -0.01232 -0.01223 1.64074 D96 -1.19886 0.00039 0.00000 0.00791 0.00798 -1.19087 D97 0.40083 0.00020 0.00000 0.00621 0.00623 0.40706 D98 1.22841 -0.00016 0.00000 -0.01776 -0.01773 1.21067 D99 -1.62341 0.00016 0.00000 0.00246 0.00248 -1.62094 D100 -1.36433 -0.00026 0.00000 -0.00730 -0.00727 -1.37160 D101 -0.53675 -0.00062 0.00000 -0.03127 -0.03123 -0.56798 D102 2.89461 -0.00029 0.00000 -0.01104 -0.01102 2.88359 D103 2.30748 0.00051 0.00000 0.02054 0.02056 2.32804 D104 3.13506 0.00015 0.00000 -0.00343 -0.00341 3.13165 D105 0.28323 0.00048 0.00000 0.01680 0.01681 0.30004 D106 -0.00168 -0.00001 0.00000 0.00125 0.00126 -0.00042 D107 -0.82467 0.00050 0.00000 0.02092 0.02093 -0.80374 D108 2.02653 0.00019 0.00000 0.00093 0.00097 2.02749 D109 -0.40437 -0.00023 0.00000 -0.00486 -0.00491 -0.40928 D110 -1.22736 0.00028 0.00000 0.01481 0.01476 -1.21260 D111 1.62383 -0.00003 0.00000 -0.00518 -0.00520 1.61863 D112 -0.82916 -0.00035 0.00000 -0.01150 -0.01158 -0.84074 D113 -1.65215 0.00017 0.00000 0.00818 0.00809 -1.64405 D114 1.19905 -0.00015 0.00000 -0.01182 -0.01187 1.18718 D115 -2.29167 -0.00032 0.00000 -0.02615 -0.02611 -2.31777 D116 -3.11466 0.00020 0.00000 -0.00648 -0.00643 -3.12109 D117 -0.26346 -0.00012 0.00000 -0.02647 -0.02640 -0.28986 D118 1.33210 0.00001 0.00000 0.02273 0.02263 1.35473 D119 0.50911 0.00052 0.00000 0.04241 0.04230 0.55141 D120 -2.92288 0.00020 0.00000 0.02241 0.02234 -2.90054 Item Value Threshold Converged? Maximum Force 0.002540 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.057888 0.001800 NO RMS Displacement 0.009210 0.001200 NO Predicted change in Energy=-1.340304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016756 1.208402 -0.244419 2 6 0 1.411809 -0.001302 0.308672 3 1 0 0.877961 1.274568 -1.307352 4 1 0 1.335994 2.124942 0.218265 5 1 0 1.778425 -0.000845 1.319912 6 6 0 1.016679 -1.205624 -0.243785 7 1 0 1.324738 -2.125022 0.220599 8 1 0 0.861549 -1.272847 -1.303739 9 6 0 -1.017050 1.208109 0.244349 10 1 0 -0.878013 1.274328 1.307250 11 1 0 -1.336870 2.124535 -0.218168 12 6 0 -1.016234 -1.205923 0.243744 13 1 0 -1.324187 -2.125433 -0.220482 14 1 0 -0.860598 -1.273063 1.303627 15 6 0 -1.411933 -0.001727 -0.308602 16 1 0 -1.779291 -0.001431 -1.319568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387574 0.000000 3 H 1.073996 2.127057 0.000000 4 H 1.075191 2.129516 1.805669 0.000000 5 H 2.118857 1.075646 3.056147 2.434819 0.000000 6 C 2.414027 1.382653 2.702179 3.377592 2.115869 7 H 3.379765 2.127328 3.753859 4.249980 2.434430 8 H 2.702378 2.125907 2.547471 3.753208 3.056501 9 C 2.091712 2.714068 2.450155 2.525486 3.230029 10 H 2.449933 2.804937 3.149538 2.609839 2.946674 11 H 2.525775 3.514538 2.610411 2.708260 4.072836 12 C 3.193794 2.711221 3.485213 4.077780 3.228076 13 H 4.073701 3.503942 4.194133 5.033364 4.063606 14 H 3.475424 2.787677 4.041067 4.189208 2.929718 15 C 2.714233 2.890423 2.805360 3.514458 3.581962 16 H 3.230715 3.582497 2.947764 4.073254 4.429921 6 7 8 9 10 6 C 0.000000 7 H 1.075102 0.000000 8 H 1.073352 1.806752 0.000000 9 C 3.193812 4.073610 3.475752 0.000000 10 H 3.485073 4.193865 4.041217 1.073999 0.000000 11 H 4.077967 5.033429 4.189716 1.075195 1.805631 12 C 2.090556 2.515041 2.434184 2.414032 2.702184 13 H 2.515203 2.685397 2.584142 3.379778 3.753853 14 H 2.433763 2.583501 3.124763 2.702362 2.547453 15 C 2.711407 3.503970 2.788326 1.387584 2.127056 16 H 3.228752 4.064080 2.931004 2.118923 3.056148 11 12 13 14 15 11 H 0.000000 12 C 3.377591 0.000000 13 H 4.249988 1.075099 0.000000 14 H 3.753181 1.073350 1.806753 0.000000 15 C 2.129508 1.382661 2.127344 2.125923 0.000000 16 H 2.434862 2.115893 2.434439 3.056500 1.075641 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 1.013916 1.208141 -0.256028 2 6 0 1.415247 -0.001569 0.292513 3 1 0 0.862982 1.274308 -1.317305 4 1 0 1.338435 2.124676 0.202977 5 1 0 1.793399 -0.001117 1.299497 6 6 0 1.013812 -1.205886 -0.255391 7 1 0 1.327145 -2.125288 0.205442 8 1 0 0.846575 -1.273107 -1.313502 9 6 0 -1.014170 1.207877 0.255955 10 1 0 -0.862992 1.274095 1.317197 11 1 0 -1.339242 2.124308 -0.202877 12 6 0 -1.013397 -1.206155 0.255343 13 1 0 -1.326648 -2.125660 -0.205332 14 1 0 -0.845657 -1.273296 1.313377 15 6 0 -1.415365 -0.001953 -0.292446 16 1 0 -1.794255 -0.001653 -1.299147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779170 3.8953495 2.4216450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.2850092022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618515848 A.U. after 11 cycles Convg = 0.4407D-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 -0.005428086 -0.000976931 0.002033755 2 6 0.002079294 0.001427295 -0.000470776 3 1 -0.000684623 0.000236890 0.000278882 4 1 -0.001026555 0.000374764 0.000211642 5 1 0.000041546 -0.000073927 0.000168932 6 6 -0.003821761 -0.000520600 0.000945191 7 1 -0.000575716 -0.000317151 -0.000020676 8 1 0.000314990 -0.000146372 -0.000125764 9 6 0.005408217 -0.000979478 -0.002026686 10 1 0.000682849 0.000234902 -0.000280850 11 1 0.001039481 0.000375387 -0.000219007 12 6 0.003834719 -0.000514638 -0.000945805 13 1 0.000575870 -0.000318579 0.000018840 14 1 -0.000335003 -0.000148106 0.000127333 15 6 -0.002083875 0.001416027 0.000481848 16 1 -0.000021348 -0.000069484 -0.000176858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005428086 RMS 0.001571912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001288463 RMS 0.000265675 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 --- -0.02414 0.00668 0.01457 0.02509 0.02535 Eigenvalues --- 0.03125 0.03401 0.03451 0.03599 0.04115 Eigenvalues --- 0.04261 0.04675 0.04748 0.05664 0.05925 Eigenvalues --- 0.05978 0.06039 0.06381 0.06449 0.06914 Eigenvalues --- 0.06944 0.07235 0.07784 0.07853 0.08127 Eigenvalues --- 0.08746 0.08856 0.12998 0.26444 0.26624 Eigenvalues --- 0.28017 0.28115 0.28485 0.28486 0.28852 Eigenvalues --- 0.29471 0.33130 0.34356 0.35247 0.36463 Eigenvalues --- 0.36482 0.36542 Eigenvectors required to have negative eigenvalues: R16 R4 R17 R20 R6 1 0.32342 -0.31449 0.23838 0.23834 -0.22472 R13 R21 R18 R12 R5 1 -0.22470 0.17044 0.17030 -0.16089 -0.16083 RFO step: Lambda0=1.098783475D-05 Lambda=-1.29568340D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.00937004 RMS(Int)= 0.00012995 Iteration 2 RMS(Cart)= 0.00008952 RMS(Int)= 0.00008561 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62214 0.00008 0.00000 0.00210 0.00202 2.62415 R2 2.02956 0.00020 0.00000 0.00055 0.00041 2.02997 R3 2.03182 0.00046 0.00000 0.00076 0.00063 2.03245 R4 3.95276 -0.00129 0.00000 -0.10036 -0.10036 3.85240 R5 4.62970 -0.00106 0.00000 -0.07661 -0.07656 4.55314 R6 4.77302 -0.00101 0.00000 -0.07860 -0.07855 4.69448 R7 5.12916 -0.00056 0.00000 -0.06228 -0.06219 5.06696 R8 2.03268 0.00017 0.00000 0.00028 0.00028 2.03296 R9 2.61283 0.00093 0.00000 0.00840 0.00831 2.62115 R10 5.12885 -0.00055 0.00000 -0.06221 -0.06213 5.06672 R11 5.12347 0.00003 0.00000 -0.06229 -0.06222 5.06124 R12 4.63012 -0.00107 0.00000 -0.07665 -0.07659 4.55353 R13 4.77248 -0.00101 0.00000 -0.07844 -0.07839 4.69409 R14 2.03165 0.00036 0.00000 0.00109 0.00100 2.03265 R15 2.02834 0.00014 0.00000 0.00125 0.00120 2.02954 R16 3.95058 -0.00081 0.00000 -0.10601 -0.10606 3.84451 R17 4.75304 -0.00060 0.00000 -0.07873 -0.07871 4.67433 R18 4.59915 -0.00032 0.00000 -0.06421 -0.06420 4.53494 R19 5.12382 0.00002 0.00000 -0.06239 -0.06232 5.06150 R20 4.75274 -0.00060 0.00000 -0.07872 -0.07870 4.67404 R21 4.59994 -0.00033 0.00000 -0.06443 -0.06442 4.53552 R22 2.02956 0.00020 0.00000 0.00055 0.00041 2.02998 R23 2.03182 0.00046 0.00000 0.00075 0.00063 2.03245 R24 2.62215 0.00008 0.00000 0.00209 0.00201 2.62416 R25 2.03164 0.00036 0.00000 0.00109 0.00100 2.03264 R26 2.02834 0.00013 0.00000 0.00125 0.00121 2.02955 R27 2.61285 0.00093 0.00000 0.00839 0.00830 2.62116 R28 2.03267 0.00017 0.00000 0.00028 0.00028 2.03295 A1 2.07716 0.00008 0.00000 -0.00411 -0.00425 2.07291 A2 2.07957 -0.00010 0.00000 -0.00402 -0.00419 2.07538 A3 1.56199 0.00016 0.00000 0.00766 0.00768 1.56967 A4 2.18631 0.00047 0.00000 0.01880 0.01895 2.20526 A5 1.44596 0.00027 0.00000 0.00687 0.00689 1.45285 A6 1.99517 -0.00008 0.00000 -0.00636 -0.00648 1.98869 A7 2.12377 0.00014 0.00000 0.01532 0.01541 2.13918 A8 1.43792 -0.00013 0.00000 0.00388 0.00382 1.44174 A9 1.45899 -0.00004 0.00000 0.00477 0.00479 1.46378 A10 1.50489 -0.00016 0.00000 0.00301 0.00295 1.50784 A11 1.53380 -0.00020 0.00000 0.00162 0.00157 1.53537 A12 2.28619 -0.00001 0.00000 0.01373 0.01376 2.29995 A13 0.74214 0.00028 0.00000 0.01152 0.01163 0.75377 A14 0.84322 0.00021 0.00000 0.01192 0.01201 0.85523 A15 0.83409 0.00021 0.00000 0.01188 0.01196 0.84605 A16 2.06168 0.00008 0.00000 0.00098 0.00096 2.06264 A17 2.11617 -0.00018 0.00000 -0.00715 -0.00742 2.10875 A18 1.69395 -0.00012 0.00000 -0.00566 -0.00566 1.68828 A19 2.06396 0.00001 0.00000 -0.00054 -0.00054 2.06342 A20 1.90404 0.00010 0.00000 0.00432 0.00433 1.90837 A21 1.90492 0.00005 0.00000 0.00362 0.00362 1.90854 A22 1.69403 -0.00009 0.00000 -0.00723 -0.00724 1.68679 A23 0.92226 0.00019 0.00000 0.01206 0.01210 0.93435 A24 2.08334 0.00006 0.00000 -0.00521 -0.00546 2.07788 A25 2.08338 -0.00006 0.00000 -0.00744 -0.00771 2.07567 A26 2.19051 0.00021 0.00000 0.01918 0.01930 2.20981 A27 1.56132 0.00004 0.00000 0.00872 0.00876 1.57008 A28 1.44927 -0.00007 0.00000 0.00601 0.00601 1.45528 A29 1.99809 -0.00011 0.00000 -0.00753 -0.00788 1.99021 A30 1.52072 -0.00016 0.00000 0.00481 0.00478 1.52549 A31 1.49341 -0.00005 0.00000 0.00612 0.00609 1.49950 A32 2.27403 0.00015 0.00000 0.01773 0.01779 2.29181 A33 1.42198 0.00012 0.00000 0.01272 0.01268 1.43466 A34 2.11140 0.00025 0.00000 0.02359 0.02366 2.13506 A35 1.44521 0.00010 0.00000 0.01290 0.01294 1.45816 A36 0.74674 0.00015 0.00000 0.01065 0.01070 0.75744 A37 0.83521 0.00031 0.00000 0.01296 0.01305 0.84826 A38 0.84545 0.00022 0.00000 0.01171 0.01176 0.85721 A39 0.84323 0.00021 0.00000 0.01191 0.01200 0.85523 A40 0.83417 0.00021 0.00000 0.01186 0.01194 0.84611 A41 1.45873 -0.00004 0.00000 0.00480 0.00482 1.46354 A42 2.28656 -0.00001 0.00000 0.01363 0.01366 2.30023 A43 1.44607 0.00027 0.00000 0.00685 0.00687 1.45293 A44 0.74217 0.00028 0.00000 0.01151 0.01162 0.75379 A45 2.12347 0.00014 0.00000 0.01534 0.01543 2.13890 A46 1.50526 -0.00016 0.00000 0.00292 0.00286 1.50812 A47 1.56218 0.00016 0.00000 0.00763 0.00765 1.56982 A48 1.43762 -0.00013 0.00000 0.00391 0.00385 1.44148 A49 1.53406 -0.00020 0.00000 0.00155 0.00149 1.53555 A50 2.18654 0.00047 0.00000 0.01875 0.01890 2.20544 A51 1.99509 -0.00008 0.00000 -0.00634 -0.00646 1.98864 A52 2.07714 0.00008 0.00000 -0.00409 -0.00423 2.07291 A53 2.07954 -0.00010 0.00000 -0.00401 -0.00418 2.07536 A54 0.83526 0.00031 0.00000 0.01295 0.01304 0.84830 A55 0.84543 0.00022 0.00000 0.01171 0.01176 0.85719 A56 2.27427 0.00015 0.00000 0.01771 0.01777 2.29204 A57 1.44475 0.00011 0.00000 0.01302 0.01306 1.45781 A58 1.44940 -0.00007 0.00000 0.00598 0.00597 1.45537 A59 0.74671 0.00015 0.00000 0.01067 0.01072 0.75742 A60 1.52086 -0.00016 0.00000 0.00481 0.00477 1.52564 A61 1.42151 0.00013 0.00000 0.01284 0.01279 1.43430 A62 2.19072 0.00021 0.00000 0.01914 0.01926 2.20998 A63 1.49367 -0.00005 0.00000 0.00611 0.00607 1.49974 A64 2.11084 0.00025 0.00000 0.02373 0.02380 2.13464 A65 1.56155 0.00004 0.00000 0.00866 0.00870 1.57025 A66 1.99810 -0.00011 0.00000 -0.00755 -0.00791 1.99019 A67 2.08336 0.00006 0.00000 -0.00521 -0.00547 2.07790 A68 2.08339 -0.00006 0.00000 -0.00744 -0.00772 2.07568 A69 0.92219 0.00019 0.00000 0.01207 0.01211 0.93430 A70 1.69388 -0.00009 0.00000 -0.00719 -0.00720 1.68668 A71 1.90466 0.00009 0.00000 0.00418 0.00419 1.90885 A72 1.69381 -0.00012 0.00000 -0.00563 -0.00563 1.68818 A73 1.90551 0.00005 0.00000 0.00350 0.00351 1.90901 A74 2.11615 -0.00017 0.00000 -0.00713 -0.00739 2.10876 A75 2.06178 0.00007 0.00000 0.00094 0.00092 2.06269 A76 2.06399 0.00001 0.00000 -0.00054 -0.00053 2.06346 D1 2.88413 -0.00009 0.00000 -0.01121 -0.01119 2.87294 D2 -0.56787 -0.00041 0.00000 -0.03573 -0.03567 -0.60354 D3 -1.37172 -0.00008 0.00000 -0.01017 -0.01016 -1.38188 D4 0.30030 0.00013 0.00000 0.01891 0.01892 0.31922 D5 3.13149 -0.00019 0.00000 -0.00562 -0.00556 3.12592 D6 2.32764 0.00014 0.00000 0.01994 0.01994 2.34758 D7 -1.19009 0.00022 0.00000 0.01095 0.01106 -1.17902 D8 1.64110 -0.00010 0.00000 -0.01357 -0.01342 1.62768 D9 0.83725 0.00023 0.00000 0.01199 0.01209 0.84934 D10 -1.62012 0.00013 0.00000 0.00432 0.00433 -1.61579 D11 1.21107 -0.00019 0.00000 -0.02020 -0.02015 1.19092 D12 0.40722 0.00014 0.00000 0.00536 0.00535 0.41257 D13 -2.02776 0.00000 0.00000 -0.00058 -0.00058 -2.02833 D14 0.80343 -0.00032 0.00000 -0.02511 -0.02506 0.77837 D15 -0.00042 0.00002 0.00000 0.00045 0.00045 0.00003 D16 -0.40469 0.00000 0.00000 0.00584 0.00594 -0.39876 D17 0.00083 -0.00003 0.00000 -0.00090 -0.00087 -0.00005 D18 -2.14975 -0.00004 0.00000 0.00170 0.00173 -2.14802 D19 1.69660 0.00004 0.00000 -0.00079 -0.00077 1.69583 D20 2.10212 0.00001 0.00000 -0.00753 -0.00758 2.09454 D21 -0.04845 0.00000 0.00000 -0.00493 -0.00498 -0.05343 D22 -2.54751 -0.00011 0.00000 -0.00076 -0.00075 -2.54826 D23 -2.14199 -0.00014 0.00000 -0.00750 -0.00756 -2.14955 D24 1.99062 -0.00015 0.00000 -0.00490 -0.00495 1.98566 D25 -2.07553 0.00008 0.00000 0.00426 0.00430 -2.07123 D26 -1.67001 0.00005 0.00000 -0.00249 -0.00251 -1.67252 D27 2.46260 0.00004 0.00000 0.00011 0.00009 2.46269 D28 -3.09402 -0.00011 0.00000 -0.00034 -0.00038 -3.09440 D29 -2.68850 -0.00014 0.00000 -0.00708 -0.00719 -2.69569 D30 1.44411 -0.00015 0.00000 -0.00448 -0.00459 1.43953 D31 -3.12105 0.00023 0.00000 0.00160 0.00159 -3.11946 D32 0.55154 0.00049 0.00000 0.04558 0.04547 0.59700 D33 -1.21298 0.00022 0.00000 0.02005 0.02000 -1.19299 D34 -1.64444 0.00018 0.00000 0.01390 0.01379 -1.63065 D35 -0.80408 0.00039 0.00000 0.02497 0.02493 -0.77915 D36 -0.29026 -0.00008 0.00000 -0.02270 -0.02265 -0.31291 D37 -2.90085 0.00018 0.00000 0.02129 0.02123 -2.87962 D38 1.61781 -0.00009 0.00000 -0.00424 -0.00424 1.61357 D39 1.18635 -0.00013 0.00000 -0.01040 -0.01044 1.17591 D40 2.02671 0.00008 0.00000 0.00068 0.00069 2.02740 D41 -2.31751 -0.00015 0.00000 -0.02291 -0.02288 -2.34039 D42 1.35508 0.00011 0.00000 0.02108 0.02100 1.37608 D43 -0.40944 -0.00016 0.00000 -0.00445 -0.00447 -0.41391 D44 -0.84090 -0.00019 0.00000 -0.01061 -0.01068 -0.85158 D45 -0.00054 0.00002 0.00000 0.00046 0.00046 -0.00008 D46 2.46287 0.00004 0.00000 0.00009 0.00006 2.46294 D47 1.44438 -0.00015 0.00000 -0.00450 -0.00461 1.43977 D48 -0.04802 0.00000 0.00000 -0.00497 -0.00501 -0.05303 D49 1.99083 -0.00015 0.00000 -0.00492 -0.00497 1.98585 D50 -2.14933 -0.00004 0.00000 0.00165 0.00168 -2.14765 D51 -1.66993 0.00005 0.00000 -0.00248 -0.00251 -1.67245 D52 -2.68843 -0.00014 0.00000 -0.00707 -0.00718 -2.69561 D53 2.10236 0.00001 0.00000 -0.00754 -0.00759 2.09477 D54 -2.14198 -0.00014 0.00000 -0.00749 -0.00755 -2.14953 D55 0.00105 -0.00003 0.00000 -0.00092 -0.00090 0.00015 D56 -2.07555 0.00008 0.00000 0.00427 0.00431 -2.07124 D57 -3.09405 -0.00011 0.00000 -0.00031 -0.00036 -3.09441 D58 1.69674 0.00004 0.00000 -0.00079 -0.00077 1.69597 D59 -2.54760 -0.00011 0.00000 -0.00074 -0.00073 -2.54833 D60 -0.40457 0.00000 0.00000 0.00583 0.00592 -0.39864 D61 2.69082 -0.00002 0.00000 0.00591 0.00603 2.69685 D62 1.66748 0.00003 0.00000 0.00299 0.00309 1.67057 D63 2.14726 0.00006 0.00000 0.00469 0.00473 2.15199 D64 -2.10922 0.00004 0.00000 0.01093 0.01105 -2.09817 D65 0.00083 -0.00003 0.00000 -0.00090 -0.00088 -0.00005 D66 -1.44426 0.00003 0.00000 0.00557 0.00565 -1.43861 D67 -2.46759 0.00008 0.00000 0.00265 0.00271 -2.46489 D68 -1.98782 0.00010 0.00000 0.00435 0.00435 -1.98347 D69 0.03889 0.00009 0.00000 0.01059 0.01067 0.04956 D70 2.14893 0.00001 0.00000 -0.00124 -0.00126 2.14768 D71 3.09590 -0.00011 0.00000 -0.00003 0.00000 3.09590 D72 2.07257 -0.00006 0.00000 -0.00295 -0.00295 2.06962 D73 2.55235 -0.00003 0.00000 -0.00124 -0.00130 2.55105 D74 -1.70413 -0.00005 0.00000 0.00500 0.00501 -1.69912 D75 0.40591 -0.00012 0.00000 -0.00684 -0.00691 0.39900 D76 0.40604 -0.00012 0.00000 -0.00685 -0.00692 0.39912 D77 0.00105 -0.00003 0.00000 -0.00092 -0.00090 0.00015 D78 2.14943 0.00001 0.00000 -0.00134 -0.00136 2.14807 D79 2.55224 -0.00003 0.00000 -0.00122 -0.00128 2.55096 D80 2.14725 0.00006 0.00000 0.00470 0.00474 2.15199 D81 -1.98757 0.00010 0.00000 0.00428 0.00428 -1.98328 D82 -1.70391 -0.00005 0.00000 0.00496 0.00497 -1.69894 D83 -2.10890 0.00004 0.00000 0.01089 0.01100 -2.09790 D84 0.03947 0.00008 0.00000 0.01046 0.01053 0.05001 D85 3.09589 -0.00011 0.00000 -0.00002 0.00001 3.09590 D86 2.69090 -0.00002 0.00000 0.00590 0.00603 2.69693 D87 -1.44391 0.00002 0.00000 0.00548 0.00557 -1.43835 D88 2.07250 -0.00005 0.00000 -0.00291 -0.00291 2.06958 D89 1.66750 0.00003 0.00000 0.00301 0.00311 1.67061 D90 -2.46731 0.00008 0.00000 0.00259 0.00265 -2.46466 D91 -0.00054 0.00002 0.00000 0.00046 0.00046 -0.00008 D92 0.80308 -0.00032 0.00000 -0.02504 -0.02499 0.77808 D93 -2.02853 0.00001 0.00000 -0.00043 -0.00043 -2.02896 D94 0.83712 0.00023 0.00000 0.01199 0.01209 0.84922 D95 1.64074 -0.00010 0.00000 -0.01351 -0.01336 1.62738 D96 -1.19087 0.00022 0.00000 0.01110 0.01121 -1.17966 D97 0.40706 0.00014 0.00000 0.00537 0.00537 0.41243 D98 1.21067 -0.00019 0.00000 -0.02013 -0.02008 1.19059 D99 -1.62094 0.00013 0.00000 0.00448 0.00449 -1.61645 D100 -1.37160 -0.00008 0.00000 -0.01017 -0.01017 -1.38176 D101 -0.56798 -0.00041 0.00000 -0.03568 -0.03562 -0.60360 D102 2.88359 -0.00009 0.00000 -0.01107 -0.01105 2.87254 D103 2.32804 0.00014 0.00000 0.01983 0.01982 2.34786 D104 3.13165 -0.00019 0.00000 -0.00568 -0.00563 3.12602 D105 0.30004 0.00013 0.00000 0.01893 0.01894 0.31898 D106 -0.00042 0.00002 0.00000 0.00045 0.00045 0.00003 D107 -0.80374 0.00039 0.00000 0.02491 0.02487 -0.77887 D108 2.02749 0.00008 0.00000 0.00052 0.00054 2.02803 D109 -0.40928 -0.00016 0.00000 -0.00446 -0.00448 -0.41376 D110 -1.21260 0.00022 0.00000 0.02000 0.01994 -1.19266 D111 1.61863 -0.00010 0.00000 -0.00439 -0.00439 1.61424 D112 -0.84074 -0.00019 0.00000 -0.01063 -0.01070 -0.85144 D113 -1.64405 0.00018 0.00000 0.01383 0.01372 -1.63033 D114 1.18718 -0.00013 0.00000 -0.01056 -0.01061 1.17657 D115 -2.31777 -0.00015 0.00000 -0.02288 -0.02285 -2.34062 D116 -3.12109 0.00023 0.00000 0.00158 0.00157 -3.11952 D117 -0.28986 -0.00008 0.00000 -0.02281 -0.02276 -0.31261 D118 1.35473 0.00012 0.00000 0.02119 0.02111 1.37584 D119 0.55141 0.00049 0.00000 0.04565 0.04553 0.59694 D120 -2.90054 0.00018 0.00000 0.02126 0.02120 -2.87934 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.051858 0.001800 NO RMS Displacement 0.009366 0.001200 NO Predicted change in Energy=-6.940408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990916 1.207775 -0.238218 2 6 0 1.401482 -0.000202 0.310009 3 1 0 0.860382 1.274779 -1.302365 4 1 0 1.317258 2.124406 0.220086 5 1 0 1.770389 -0.000211 1.320574 6 6 0 0.989237 -1.205948 -0.237844 7 1 0 1.307696 -2.124686 0.222029 8 1 0 0.851945 -1.273596 -1.300871 9 6 0 -0.991246 1.207474 0.238165 10 1 0 -0.860489 1.274546 1.302282 11 1 0 -1.318094 2.123987 -0.220019 12 6 0 -0.988805 -1.206261 0.237814 13 1 0 -1.307137 -2.125110 -0.221923 14 1 0 -0.851131 -1.273851 1.300796 15 6 0 -1.401584 -0.000645 -0.309935 16 1 0 -1.771085 -0.000792 -1.320279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388641 0.000000 3 H 1.074215 2.125586 0.000000 4 H 1.075525 2.128177 1.802348 0.000000 5 H 2.120529 1.075795 3.055082 2.435241 0.000000 6 C 2.413724 1.387052 2.702557 3.377655 2.119592 7 H 3.378976 2.128373 3.752363 4.249103 2.436038 8 H 2.702915 2.125667 2.548389 3.751832 3.055655 9 C 2.038604 2.681191 2.409624 2.484004 3.202615 10 H 2.409419 2.779586 3.121792 2.576042 2.923502 11 H 2.484211 3.491303 2.576506 2.671848 4.052700 12 C 3.158081 2.678295 3.456472 4.051121 3.200013 13 H 4.048387 3.483504 4.174295 5.014101 4.045450 14 H 3.452560 2.770940 4.025076 4.173487 2.914605 15 C 2.681321 2.870803 2.779949 3.491256 3.566508 16 H 3.203145 3.566934 2.924383 4.053030 4.417708 6 7 8 9 10 6 C 0.000000 7 H 1.075630 0.000000 8 H 1.073988 1.803133 0.000000 9 C 3.158085 4.048294 3.452780 0.000000 10 H 3.456345 4.174057 4.025154 1.074217 0.000000 11 H 4.051242 5.014121 4.173832 1.075527 1.802319 12 C 2.034429 2.473393 2.400093 2.413736 2.702584 13 H 2.473549 2.652253 2.559461 3.378992 3.752380 14 H 2.399788 2.558944 3.109524 2.702923 2.548414 15 C 2.678428 3.483495 2.771417 1.388648 2.125592 16 H 3.200538 4.045805 2.915594 2.120567 3.055077 11 12 13 14 15 11 H 0.000000 12 C 3.377661 0.000000 13 H 4.249112 1.075629 0.000000 14 H 3.751831 1.073990 1.803124 0.000000 15 C 2.128172 1.387056 2.128384 2.125677 0.000000 16 H 2.435253 2.119616 2.436055 3.055655 1.075791 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 0.986396 1.207425 -0.256679 2 6 0 1.407030 -0.000584 0.283789 3 1 0 0.836026 1.274440 -1.318204 4 1 0 1.321306 2.124029 0.195454 5 1 0 1.794737 -0.000624 1.287292 6 6 0 0.984538 -1.206298 -0.256274 7 1 0 1.311455 -2.125062 0.197575 8 1 0 0.827422 -1.273934 -1.316552 9 6 0 -0.986529 1.207275 0.256620 10 1 0 -0.835927 1.274335 1.318112 11 1 0 -1.321802 2.123814 -0.195383 12 6 0 -0.984281 -1.206460 0.256224 13 1 0 -1.311209 -2.125284 -0.197490 14 1 0 -0.826795 -1.274062 1.316451 15 6 0 -1.407120 -0.000812 -0.283724 16 1 0 -1.795415 -0.000928 -1.286996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852927 4.0116536 2.4644359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.5187647019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619191515 A.U. after 11 cycles Convg = 0.5369D-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 -0.001000536 -0.000961479 0.000438451 2 6 0.002452675 0.000705825 -0.000123992 3 1 -0.000416859 0.000258103 0.000115297 4 1 -0.001034385 0.000447256 0.000381586 5 1 0.000025673 -0.000031845 0.000042665 6 6 -0.001112323 0.000042298 0.000092377 7 1 -0.000532066 -0.000243644 0.000135285 8 1 0.000236555 -0.000214608 -0.000055448 9 6 0.000990869 -0.000964225 -0.000430687 10 1 0.000411866 0.000256356 -0.000116425 11 1 0.001042638 0.000447889 -0.000387448 12 6 0.001119705 0.000045087 -0.000086123 13 1 0.000534785 -0.000244146 -0.000139152 14 1 -0.000251397 -0.000214831 0.000055066 15 6 -0.002457036 0.000702692 0.000127334 16 1 -0.000010164 -0.000030729 -0.000048783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457036 RMS 0.000708694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000475232 RMS 0.000147796 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 --- -0.02399 0.00731 0.01445 0.02488 0.02563 Eigenvalues --- 0.03103 0.03400 0.03447 0.03597 0.04061 Eigenvalues --- 0.04208 0.04648 0.04676 0.05707 0.05980 Eigenvalues --- 0.06030 0.06099 0.06436 0.06492 0.06971 Eigenvalues --- 0.06997 0.07206 0.07785 0.07835 0.08112 Eigenvalues --- 0.08789 0.08865 0.13235 0.26209 0.26344 Eigenvalues --- 0.27845 0.27915 0.28260 0.28294 0.28646 Eigenvalues --- 0.29223 0.33023 0.34215 0.35138 0.36303 Eigenvalues --- 0.36482 0.36491 Eigenvectors required to have negative eigenvalues: R16 R4 R17 R20 R6 1 0.32628 -0.31256 0.24017 0.24014 -0.22176 R13 R21 R18 R12 R5 1 -0.22175 0.17207 0.17193 -0.15868 -0.15863 RFO step: Lambda0=1.306797602D-09 Lambda=-1.38425459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00342031 RMS(Int)= 0.00002100 Iteration 2 RMS(Cart)= 0.00001305 RMS(Int)= 0.00001407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62415 0.00003 0.00000 0.00181 0.00182 2.62597 R2 2.02997 0.00007 0.00000 0.00016 0.00014 2.03011 R3 2.03245 0.00032 0.00000 0.00047 0.00045 2.03289 R4 3.85240 -0.00024 0.00000 -0.03451 -0.03451 3.81789 R5 4.55314 -0.00034 0.00000 -0.02863 -0.02862 4.52452 R6 4.69448 -0.00041 0.00000 -0.03214 -0.03213 4.66235 R7 5.06696 0.00015 0.00000 -0.01603 -0.01602 5.05094 R8 2.03296 0.00005 0.00000 0.00012 0.00012 2.03307 R9 2.62115 0.00048 0.00000 0.00354 0.00354 2.62469 R10 5.06672 0.00016 0.00000 -0.01598 -0.01597 5.05074 R11 5.06124 0.00039 0.00000 -0.01381 -0.01381 5.04744 R12 4.55353 -0.00034 0.00000 -0.02867 -0.02866 4.52486 R13 4.69409 -0.00041 0.00000 -0.03204 -0.03203 4.66205 R14 2.03265 0.00019 0.00000 0.00033 0.00031 2.03296 R15 2.02954 0.00001 0.00000 0.00041 0.00041 2.02996 R16 3.84451 -0.00015 0.00000 -0.03160 -0.03161 3.81290 R17 4.67433 -0.00024 0.00000 -0.02611 -0.02611 4.64822 R18 4.53494 -0.00002 0.00000 -0.01873 -0.01873 4.51621 R19 5.06150 0.00038 0.00000 -0.01387 -0.01386 5.04763 R20 4.67404 -0.00024 0.00000 -0.02609 -0.02608 4.64795 R21 4.53552 -0.00002 0.00000 -0.01886 -0.01887 4.51665 R22 2.02998 0.00007 0.00000 0.00016 0.00014 2.03011 R23 2.03245 0.00032 0.00000 0.00047 0.00044 2.03290 R24 2.62416 0.00003 0.00000 0.00181 0.00181 2.62598 R25 2.03264 0.00019 0.00000 0.00033 0.00031 2.03296 R26 2.02955 0.00001 0.00000 0.00041 0.00041 2.02996 R27 2.62116 0.00047 0.00000 0.00353 0.00354 2.62469 R28 2.03295 0.00005 0.00000 0.00012 0.00012 2.03307 A1 2.07291 0.00013 0.00000 -0.00105 -0.00107 2.07184 A2 2.07538 -0.00003 0.00000 -0.00061 -0.00062 2.07476 A3 1.56967 0.00012 0.00000 0.00504 0.00505 1.57472 A4 2.20526 0.00032 0.00000 0.00981 0.00984 2.21510 A5 1.45285 0.00026 0.00000 0.00474 0.00475 1.45759 A6 1.98869 -0.00002 0.00000 -0.00245 -0.00245 1.98624 A7 2.13918 -0.00005 0.00000 0.00417 0.00418 2.14336 A8 1.44174 -0.00017 0.00000 -0.00063 -0.00065 1.44110 A9 1.46378 -0.00009 0.00000 0.00114 0.00115 1.46493 A10 1.50784 -0.00026 0.00000 -0.00234 -0.00235 1.50550 A11 1.53537 -0.00032 0.00000 -0.00330 -0.00331 1.53205 A12 2.29995 -0.00026 0.00000 0.00088 0.00088 2.30082 A13 0.75377 0.00014 0.00000 0.00473 0.00475 0.75852 A14 0.85523 0.00006 0.00000 0.00406 0.00407 0.85930 A15 0.84605 0.00007 0.00000 0.00447 0.00448 0.85053 A16 2.06264 0.00010 0.00000 0.00027 0.00026 2.06290 A17 2.10875 -0.00024 0.00000 -0.00357 -0.00363 2.10513 A18 1.68828 -0.00018 0.00000 -0.00445 -0.00446 1.68382 A19 2.06342 0.00006 0.00000 -0.00027 -0.00027 2.06315 A20 1.90837 0.00007 0.00000 0.00169 0.00170 1.91007 A21 1.90854 0.00005 0.00000 0.00142 0.00143 1.90996 A22 1.68679 -0.00019 0.00000 -0.00399 -0.00400 1.68279 A23 0.93435 -0.00003 0.00000 0.00298 0.00296 0.93732 A24 2.07788 -0.00002 0.00000 -0.00135 -0.00137 2.07651 A25 2.07567 0.00005 0.00000 -0.00241 -0.00245 2.07321 A26 2.20981 0.00018 0.00000 0.00825 0.00827 2.21808 A27 1.57008 0.00009 0.00000 0.00495 0.00497 1.57504 A28 1.45528 0.00011 0.00000 0.00370 0.00371 1.45899 A29 1.99021 -0.00005 0.00000 -0.00316 -0.00318 1.98702 A30 1.52549 -0.00018 0.00000 -0.00048 -0.00049 1.52500 A31 1.49950 -0.00013 0.00000 0.00008 0.00007 1.49957 A32 2.29181 -0.00008 0.00000 0.00314 0.00314 2.29495 A33 1.43466 0.00001 0.00000 0.00345 0.00344 1.43811 A34 2.13506 0.00006 0.00000 0.00708 0.00709 2.14215 A35 1.45816 0.00003 0.00000 0.00476 0.00477 1.46293 A36 0.75744 0.00005 0.00000 0.00326 0.00327 0.76071 A37 0.84826 0.00010 0.00000 0.00392 0.00392 0.85218 A38 0.85721 0.00007 0.00000 0.00316 0.00316 0.86036 A39 0.85523 0.00006 0.00000 0.00406 0.00406 0.85929 A40 0.84611 0.00007 0.00000 0.00445 0.00446 0.85058 A41 1.46354 -0.00009 0.00000 0.00117 0.00118 1.46472 A42 2.30023 -0.00026 0.00000 0.00082 0.00081 2.30104 A43 1.45293 0.00026 0.00000 0.00472 0.00473 1.45766 A44 0.75379 0.00013 0.00000 0.00472 0.00474 0.75853 A45 2.13890 -0.00004 0.00000 0.00420 0.00421 2.14310 A46 1.50812 -0.00026 0.00000 -0.00240 -0.00241 1.50571 A47 1.56982 0.00012 0.00000 0.00501 0.00502 1.57484 A48 1.44148 -0.00017 0.00000 -0.00059 -0.00061 1.44086 A49 1.53555 -0.00032 0.00000 -0.00335 -0.00336 1.53219 A50 2.20544 0.00032 0.00000 0.00977 0.00980 2.21524 A51 1.98864 -0.00002 0.00000 -0.00243 -0.00243 1.98620 A52 2.07291 0.00014 0.00000 -0.00104 -0.00107 2.07184 A53 2.07536 -0.00003 0.00000 -0.00060 -0.00061 2.07475 A54 0.84830 0.00010 0.00000 0.00391 0.00392 0.85222 A55 0.85719 0.00007 0.00000 0.00316 0.00316 0.86035 A56 2.29204 -0.00008 0.00000 0.00311 0.00311 2.29515 A57 1.45781 0.00003 0.00000 0.00484 0.00485 1.46266 A58 1.45537 0.00011 0.00000 0.00368 0.00369 1.45906 A59 0.75742 0.00005 0.00000 0.00327 0.00328 0.76070 A60 1.52564 -0.00018 0.00000 -0.00050 -0.00050 1.52513 A61 1.43430 0.00001 0.00000 0.00353 0.00352 1.43782 A62 2.20998 0.00018 0.00000 0.00822 0.00824 2.21822 A63 1.49974 -0.00013 0.00000 0.00005 0.00004 1.49978 A64 2.13464 0.00006 0.00000 0.00718 0.00718 2.14183 A65 1.57025 0.00008 0.00000 0.00491 0.00493 1.57518 A66 1.99019 -0.00006 0.00000 -0.00316 -0.00319 1.98700 A67 2.07790 -0.00002 0.00000 -0.00136 -0.00138 2.07652 A68 2.07568 0.00005 0.00000 -0.00241 -0.00246 2.07322 A69 0.93430 -0.00002 0.00000 0.00299 0.00298 0.93727 A70 1.68668 -0.00019 0.00000 -0.00396 -0.00397 1.68271 A71 1.90885 0.00007 0.00000 0.00159 0.00160 1.91045 A72 1.68818 -0.00018 0.00000 -0.00443 -0.00444 1.68374 A73 1.90901 0.00004 0.00000 0.00133 0.00133 1.91034 A74 2.10876 -0.00024 0.00000 -0.00356 -0.00362 2.10514 A75 2.06269 0.00010 0.00000 0.00025 0.00024 2.06294 A76 2.06346 0.00006 0.00000 -0.00027 -0.00027 2.06318 D1 2.87294 0.00001 0.00000 -0.00324 -0.00324 2.86970 D2 -0.60354 -0.00022 0.00000 -0.01523 -0.01521 -0.61875 D3 -1.38188 -0.00001 0.00000 -0.00433 -0.00434 -1.38623 D4 0.31922 -0.00012 0.00000 0.00503 0.00504 0.32426 D5 3.12592 -0.00036 0.00000 -0.00696 -0.00693 3.11899 D6 2.34758 -0.00014 0.00000 0.00393 0.00394 2.35152 D7 -1.17902 0.00010 0.00000 0.00489 0.00491 -1.17411 D8 1.62768 -0.00013 0.00000 -0.00710 -0.00706 1.62062 D9 0.84934 0.00008 0.00000 0.00379 0.00380 0.85314 D10 -1.61579 0.00011 0.00000 0.00210 0.00209 -1.61370 D11 1.19092 -0.00012 0.00000 -0.00989 -0.00988 1.18104 D12 0.41257 0.00009 0.00000 0.00100 0.00099 0.41356 D13 -2.02833 0.00003 0.00000 0.00108 0.00109 -2.02725 D14 0.77837 -0.00020 0.00000 -0.01091 -0.01089 0.76748 D15 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 D16 -0.39876 -0.00003 0.00000 0.00297 0.00298 -0.39578 D17 -0.00005 -0.00002 0.00000 0.00003 0.00003 -0.00002 D18 -2.14802 -0.00003 0.00000 0.00171 0.00172 -2.14629 D19 1.69583 0.00008 0.00000 0.00075 0.00075 1.69658 D20 2.09454 0.00008 0.00000 -0.00219 -0.00219 2.09234 D21 -0.05343 0.00008 0.00000 -0.00050 -0.00051 -0.05394 D22 -2.54826 -0.00012 0.00000 -0.00125 -0.00125 -2.54952 D23 -2.14955 -0.00012 0.00000 -0.00419 -0.00420 -2.15376 D24 1.98566 -0.00012 0.00000 -0.00251 -0.00251 1.98315 D25 -2.07123 0.00005 0.00000 0.00125 0.00125 -2.06998 D26 -1.67252 0.00005 0.00000 -0.00169 -0.00170 -1.67422 D27 2.46269 0.00005 0.00000 -0.00001 -0.00001 2.46269 D28 -3.09440 -0.00008 0.00000 -0.00127 -0.00128 -3.09568 D29 -2.69569 -0.00007 0.00000 -0.00421 -0.00423 -2.69992 D30 1.43953 -0.00008 0.00000 -0.00252 -0.00254 1.43699 D31 -3.11946 0.00026 0.00000 0.00549 0.00547 -3.11399 D32 0.59700 0.00031 0.00000 0.01947 0.01945 0.61645 D33 -1.19299 0.00012 0.00000 0.01057 0.01056 -1.18242 D34 -1.63065 0.00016 0.00000 0.00841 0.00838 -1.62227 D35 -0.77915 0.00023 0.00000 0.01121 0.01119 -0.76797 D36 -0.31291 0.00003 0.00000 -0.00640 -0.00640 -0.31931 D37 -2.87962 0.00008 0.00000 0.00757 0.00757 -2.87205 D38 1.61357 -0.00011 0.00000 -0.00132 -0.00131 1.61226 D39 1.17591 -0.00007 0.00000 -0.00349 -0.00350 1.17241 D40 2.02740 0.00000 0.00000 -0.00068 -0.00069 2.02672 D41 -2.34039 0.00004 0.00000 -0.00572 -0.00572 -2.34611 D42 1.37608 0.00009 0.00000 0.00826 0.00826 1.38434 D43 -0.41391 -0.00009 0.00000 -0.00064 -0.00063 -0.41454 D44 -0.85158 -0.00006 0.00000 -0.00280 -0.00281 -0.85439 D45 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00008 D46 2.46294 0.00005 0.00000 -0.00005 -0.00005 2.46289 D47 1.43977 -0.00008 0.00000 -0.00256 -0.00258 1.43719 D48 -0.05303 0.00008 0.00000 -0.00056 -0.00056 -0.05359 D49 1.98585 -0.00012 0.00000 -0.00254 -0.00254 1.98331 D50 -2.14765 -0.00003 0.00000 0.00165 0.00166 -2.14599 D51 -1.67245 0.00005 0.00000 -0.00170 -0.00171 -1.67416 D52 -2.69561 -0.00007 0.00000 -0.00421 -0.00424 -2.69985 D53 2.09477 0.00008 0.00000 -0.00221 -0.00222 2.09255 D54 -2.14953 -0.00012 0.00000 -0.00419 -0.00420 -2.15373 D55 0.00015 -0.00002 0.00000 0.00000 0.00000 0.00015 D56 -2.07124 0.00005 0.00000 0.00125 0.00125 -2.06999 D57 -3.09441 -0.00008 0.00000 -0.00126 -0.00127 -3.09568 D58 1.69597 0.00008 0.00000 0.00074 0.00074 1.69671 D59 -2.54833 -0.00012 0.00000 -0.00124 -0.00124 -2.54957 D60 -0.39864 -0.00003 0.00000 0.00295 0.00296 -0.39568 D61 2.69685 -0.00003 0.00000 0.00389 0.00391 2.70076 D62 1.67057 -0.00002 0.00000 0.00272 0.00274 1.67331 D63 2.15199 0.00003 0.00000 0.00308 0.00309 2.15509 D64 -2.09817 -0.00005 0.00000 0.00421 0.00422 -2.09395 D65 -0.00005 -0.00002 0.00000 0.00003 0.00003 -0.00002 D66 -1.43861 0.00001 0.00000 0.00251 0.00252 -1.43609 D67 -2.46489 0.00002 0.00000 0.00134 0.00135 -2.46354 D68 -1.98347 0.00007 0.00000 0.00170 0.00170 -1.98176 D69 0.04956 -0.00001 0.00000 0.00283 0.00283 0.05238 D70 2.14768 0.00002 0.00000 -0.00135 -0.00136 2.14632 D71 3.09590 -0.00005 0.00000 0.00068 0.00069 3.09659 D72 2.06962 -0.00003 0.00000 -0.00049 -0.00048 2.06914 D73 2.55105 0.00001 0.00000 -0.00012 -0.00013 2.55092 D74 -1.69912 -0.00006 0.00000 0.00100 0.00100 -1.69812 D75 0.39900 -0.00004 0.00000 -0.00318 -0.00319 0.39582 D76 0.39912 -0.00004 0.00000 -0.00320 -0.00321 0.39592 D77 0.00015 -0.00002 0.00000 0.00000 0.00000 0.00015 D78 2.14807 0.00002 0.00000 -0.00143 -0.00144 2.14663 D79 2.55096 0.00001 0.00000 -0.00011 -0.00011 2.55085 D80 2.15199 0.00003 0.00000 0.00309 0.00310 2.15509 D81 -1.98328 0.00006 0.00000 0.00166 0.00166 -1.98162 D82 -1.69894 -0.00006 0.00000 0.00096 0.00096 -1.69797 D83 -2.09790 -0.00005 0.00000 0.00416 0.00417 -2.09373 D84 0.05001 -0.00001 0.00000 0.00273 0.00273 0.05274 D85 3.09590 -0.00005 0.00000 0.00068 0.00069 3.09659 D86 2.69693 -0.00003 0.00000 0.00387 0.00390 2.70082 D87 -1.43835 0.00001 0.00000 0.00245 0.00246 -1.43589 D88 2.06958 -0.00003 0.00000 -0.00047 -0.00047 2.06912 D89 1.67061 -0.00002 0.00000 0.00272 0.00274 1.67335 D90 -2.46466 0.00002 0.00000 0.00130 0.00130 -2.46336 D91 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00008 D92 0.77808 -0.00020 0.00000 -0.01085 -0.01083 0.76725 D93 -2.02896 0.00004 0.00000 0.00121 0.00121 -2.02775 D94 0.84922 0.00008 0.00000 0.00381 0.00382 0.85304 D95 1.62738 -0.00013 0.00000 -0.00705 -0.00701 1.62037 D96 -1.17966 0.00010 0.00000 0.00501 0.00503 -1.17464 D97 0.41243 0.00009 0.00000 0.00102 0.00101 0.41344 D98 1.19059 -0.00012 0.00000 -0.00983 -0.00982 1.18077 D99 -1.61645 0.00012 0.00000 0.00222 0.00222 -1.61423 D100 -1.38176 -0.00001 0.00000 -0.00434 -0.00435 -1.38611 D101 -0.60360 -0.00022 0.00000 -0.01519 -0.01518 -0.61878 D102 2.87254 0.00001 0.00000 -0.00314 -0.00314 2.86940 D103 2.34786 -0.00015 0.00000 0.00386 0.00387 2.35173 D104 3.12602 -0.00036 0.00000 -0.00699 -0.00697 3.11906 D105 0.31898 -0.00012 0.00000 0.00507 0.00508 0.32405 D106 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 D107 -0.77887 0.00023 0.00000 0.01116 0.01114 -0.76773 D108 2.02803 0.00000 0.00000 -0.00081 -0.00081 2.02722 D109 -0.41376 -0.00009 0.00000 -0.00066 -0.00065 -0.41441 D110 -1.19266 0.00012 0.00000 0.01052 0.01050 -1.18215 D111 1.61424 -0.00011 0.00000 -0.00145 -0.00144 1.61280 D112 -0.85144 -0.00006 0.00000 -0.00283 -0.00284 -0.85427 D113 -1.63033 0.00016 0.00000 0.00835 0.00832 -1.62201 D114 1.17657 -0.00007 0.00000 -0.00362 -0.00363 1.17294 D115 -2.34062 0.00004 0.00000 -0.00569 -0.00569 -2.34631 D116 -3.11952 0.00026 0.00000 0.00549 0.00547 -3.11405 D117 -0.31261 0.00003 0.00000 -0.00648 -0.00648 -0.31909 D118 1.37584 0.00010 0.00000 0.00833 0.00832 1.38416 D119 0.59694 0.00031 0.00000 0.01950 0.01948 0.61642 D120 -2.87934 0.00008 0.00000 0.00753 0.00753 -2.87181 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.018651 0.001800 NO RMS Displacement 0.003421 0.001200 NO Predicted change in Energy=-6.996817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982133 1.207520 -0.235632 2 6 0 1.400986 0.000130 0.310050 3 1 0 0.853451 1.275732 -1.300001 4 1 0 1.307413 2.125106 0.222068 5 1 0 1.770858 0.000004 1.320328 6 6 0 0.981176 -1.206176 -0.235565 7 1 0 1.300826 -2.125098 0.223502 8 1 0 0.849965 -1.274876 -1.299512 9 6 0 -0.982487 1.207213 0.235594 10 1 0 -0.853610 1.275495 1.299937 11 1 0 -1.308224 2.124683 -0.222017 12 6 0 -0.980754 -1.206495 0.235547 13 1 0 -1.300256 -2.125525 -0.223403 14 1 0 -0.849246 -1.275146 1.299463 15 6 0 -1.401074 -0.000323 -0.309979 16 1 0 -1.771422 -0.000578 -1.320079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389603 0.000000 3 H 1.074288 2.125846 0.000000 4 H 1.075761 2.128854 1.801170 0.000000 5 H 2.121601 1.075856 3.055363 2.436599 0.000000 6 C 2.413696 1.388925 2.703555 3.378358 2.121149 7 H 3.379158 2.129346 3.753245 4.250209 2.437214 8 H 2.703996 2.126018 2.550611 3.752911 3.055638 9 C 2.020343 2.672739 2.394455 2.467053 3.196077 10 H 2.394273 2.773018 3.110263 2.560012 2.918068 11 H 2.467207 3.483768 2.560392 2.653068 4.046460 12 C 3.146809 2.670989 3.447270 4.041715 3.194333 13 H 4.039634 3.478461 4.167262 5.006621 4.041377 14 H 3.445881 2.769262 4.020370 4.168174 2.913999 15 C 2.672843 2.869839 2.773327 3.483737 3.566378 16 H 3.196497 3.566720 2.918789 4.046724 4.418088 6 7 8 9 10 6 C 0.000000 7 H 1.075795 0.000000 8 H 1.074206 1.801589 0.000000 9 C 3.146809 4.039549 3.446040 0.000000 10 H 3.447157 4.167053 4.020409 1.074289 0.000000 11 H 4.041801 5.006622 4.168426 1.075762 1.801149 12 C 2.017701 2.459590 2.390108 2.413709 2.703584 13 H 2.459732 2.639195 2.550503 3.379172 3.753265 14 H 2.389877 2.550082 3.105155 2.704011 2.550645 15 C 2.671092 3.478438 2.769628 1.389607 2.125854 16 H 3.194751 4.041650 2.914777 2.121626 3.055360 11 12 13 14 15 11 H 0.000000 12 C 3.378365 0.000000 13 H 4.250216 1.075794 0.000000 14 H 3.752919 1.074208 1.801576 0.000000 15 C 2.128852 1.388927 2.129353 2.126027 0.000000 16 H 2.436602 2.121171 2.437231 3.055640 1.075854 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 0.976987 1.207154 -0.256764 2 6 0 1.407354 -0.000291 0.279759 3 1 0 0.825392 1.275387 -1.318110 4 1 0 1.312179 2.124698 0.193816 5 1 0 1.798925 -0.000468 1.281826 6 6 0 0.975720 -1.206541 -0.256677 7 1 0 1.305077 -2.125505 0.195390 8 1 0 0.821589 -1.275220 -1.317547 9 6 0 -0.977014 1.207100 0.256717 10 1 0 -0.825207 1.275361 1.318034 11 1 0 -1.312426 2.124613 -0.193762 12 6 0 -0.975595 -1.206609 0.256632 13 1 0 -1.305038 -2.125596 -0.195323 14 1 0 -0.821184 -1.275280 1.317464 15 6 0 -1.407425 -0.000381 -0.279703 16 1 0 -1.799468 -0.000584 -1.281582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876143 4.0443369 2.4755830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8475275023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619275923 A.U. after 11 cycles Convg = 0.2258D-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 0.000341376 -0.000905360 -0.000130075 2 6 0.001569048 0.000315588 -0.000111441 3 1 -0.000175036 0.000200996 0.000029426 4 1 -0.000782460 0.000314408 0.000348196 5 1 0.000022914 -0.000005977 -0.000013721 6 6 0.000101105 0.000435849 -0.000191671 7 1 -0.000364815 -0.000181343 0.000194232 8 1 0.000115174 -0.000173495 -0.000028750 9 6 -0.000345593 -0.000907473 0.000136533 10 1 0.000168904 0.000199554 -0.000030182 11 1 0.000788107 0.000314969 -0.000352563 12 6 -0.000097922 0.000437696 0.000198556 13 1 0.000368679 -0.000181497 -0.000198375 14 1 -0.000126067 -0.000172950 0.000028121 15 6 -0.001572711 0.000315041 0.000112653 16 1 -0.000010703 -0.000006006 0.000009061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572711 RMS 0.000453535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294781 RMS 0.000101255 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 --- -0.02390 0.00781 0.01440 0.02482 0.02574 Eigenvalues --- 0.03093 0.03395 0.03450 0.03592 0.04049 Eigenvalues --- 0.04188 0.04638 0.04656 0.05728 0.05992 Eigenvalues --- 0.06055 0.06125 0.06451 0.06505 0.06939 Eigenvalues --- 0.07007 0.07194 0.07730 0.07832 0.08100 Eigenvalues --- 0.08769 0.08900 0.13281 0.26138 0.26263 Eigenvalues --- 0.27798 0.27874 0.28209 0.28232 0.28591 Eigenvalues --- 0.29152 0.32999 0.34174 0.35104 0.36243 Eigenvalues --- 0.36482 0.36489 Eigenvectors required to have negative eigenvalues: R16 R4 R17 R20 R13 1 0.32878 -0.31037 0.24209 0.24205 -0.21876 R6 R21 R18 R12 R5 1 -0.21876 0.17357 0.17342 -0.15651 -0.15647 RFO step: Lambda0=5.178963382D-08 Lambda=-3.22304562D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125616 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62597 -0.00015 0.00000 0.00031 0.00031 2.62628 R2 2.03011 0.00001 0.00000 -0.00005 -0.00005 2.03006 R3 2.03289 0.00018 0.00000 0.00020 0.00020 2.03309 R4 3.81789 0.00008 0.00000 -0.00661 -0.00661 3.81129 R5 4.52452 -0.00005 0.00000 -0.00664 -0.00664 4.51788 R6 4.66235 -0.00016 0.00000 -0.01057 -0.01057 4.65178 R7 5.05094 0.00018 0.00000 -0.00022 -0.00022 5.05072 R8 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R9 2.62469 0.00005 0.00000 0.00077 0.00077 2.62546 R10 5.05074 0.00018 0.00000 -0.00019 -0.00019 5.05056 R11 5.04744 0.00028 0.00000 0.00110 0.00110 5.04854 R12 4.52486 -0.00005 0.00000 -0.00668 -0.00668 4.51818 R13 4.66205 -0.00016 0.00000 -0.01051 -0.01051 4.65154 R14 2.03296 0.00011 0.00000 0.00017 0.00017 2.03312 R15 2.02996 -0.00001 0.00000 0.00005 0.00005 2.03001 R16 3.81290 0.00011 0.00000 -0.00453 -0.00453 3.80837 R17 4.64822 -0.00003 0.00000 -0.00598 -0.00598 4.64224 R18 4.51621 0.00008 0.00000 -0.00230 -0.00230 4.51391 R19 5.04763 0.00028 0.00000 0.00107 0.00107 5.04870 R20 4.64795 -0.00003 0.00000 -0.00594 -0.00594 4.64201 R21 4.51665 0.00007 0.00000 -0.00239 -0.00239 4.51426 R22 2.03011 0.00001 0.00000 -0.00005 -0.00005 2.03006 R23 2.03290 0.00018 0.00000 0.00020 0.00020 2.03309 R24 2.62598 -0.00015 0.00000 0.00031 0.00031 2.62628 R25 2.03296 0.00011 0.00000 0.00017 0.00017 2.03312 R26 2.02996 -0.00002 0.00000 0.00005 0.00005 2.03001 R27 2.62469 0.00005 0.00000 0.00077 0.00077 2.62546 R28 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03305 A1 2.07184 0.00012 0.00000 0.00032 0.00032 2.07215 A2 2.07476 -0.00002 0.00000 0.00034 0.00035 2.07511 A3 1.57472 0.00008 0.00000 0.00257 0.00257 1.57729 A4 2.21510 0.00019 0.00000 0.00411 0.00412 2.21922 A5 1.45759 0.00020 0.00000 0.00256 0.00256 1.46016 A6 1.98624 0.00000 0.00000 -0.00044 -0.00044 1.98580 A7 2.14336 -0.00007 0.00000 0.00017 0.00017 2.14352 A8 1.44110 -0.00013 0.00000 -0.00143 -0.00143 1.43967 A9 1.46493 -0.00006 0.00000 0.00019 0.00019 1.46512 A10 1.50550 -0.00021 0.00000 -0.00333 -0.00333 1.50216 A11 1.53205 -0.00026 0.00000 -0.00358 -0.00358 1.52848 A12 2.30082 -0.00028 0.00000 -0.00308 -0.00308 2.29774 A13 0.75852 0.00006 0.00000 0.00144 0.00145 0.75996 A14 0.85930 -0.00002 0.00000 0.00064 0.00064 0.85993 A15 0.85053 -0.00001 0.00000 0.00101 0.00101 0.85154 A16 2.06290 0.00008 0.00000 0.00009 0.00009 2.06299 A17 2.10513 -0.00019 0.00000 -0.00152 -0.00153 2.10360 A18 1.68382 -0.00017 0.00000 -0.00250 -0.00250 1.68132 A19 2.06315 0.00007 0.00000 -0.00007 -0.00007 2.06308 A20 1.91007 0.00005 0.00000 0.00042 0.00043 1.91049 A21 1.90996 0.00003 0.00000 0.00040 0.00040 1.91036 A22 1.68279 -0.00018 0.00000 -0.00209 -0.00209 1.68070 A23 0.93732 -0.00012 0.00000 -0.00032 -0.00033 0.93699 A24 2.07651 -0.00003 0.00000 -0.00019 -0.00019 2.07632 A25 2.07321 0.00008 0.00000 -0.00020 -0.00021 2.07301 A26 2.21808 0.00012 0.00000 0.00306 0.00306 2.22114 A27 1.57504 0.00007 0.00000 0.00249 0.00249 1.57753 A28 1.45899 0.00014 0.00000 0.00202 0.00202 1.46101 A29 1.98702 -0.00002 0.00000 -0.00083 -0.00083 1.98619 A30 1.52500 -0.00014 0.00000 -0.00147 -0.00147 1.52354 A31 1.49957 -0.00012 0.00000 -0.00160 -0.00160 1.49798 A32 2.29495 -0.00015 0.00000 -0.00143 -0.00143 2.29352 A33 1.43811 -0.00004 0.00000 0.00011 0.00011 1.43822 A34 2.14215 -0.00003 0.00000 0.00104 0.00104 2.14319 A35 1.46293 0.00000 0.00000 0.00149 0.00149 1.46442 A36 0.76071 0.00001 0.00000 0.00058 0.00058 0.76128 A37 0.85218 -0.00001 0.00000 0.00047 0.00047 0.85264 A38 0.86036 -0.00001 0.00000 0.00015 0.00015 0.86051 A39 0.85929 -0.00002 0.00000 0.00064 0.00064 0.85993 A40 0.85058 -0.00001 0.00000 0.00100 0.00100 0.85158 A41 1.46472 -0.00005 0.00000 0.00022 0.00022 1.46494 A42 2.30104 -0.00028 0.00000 -0.00312 -0.00312 2.29791 A43 1.45766 0.00020 0.00000 0.00255 0.00255 1.46021 A44 0.75853 0.00006 0.00000 0.00144 0.00144 0.75997 A45 2.14310 -0.00007 0.00000 0.00020 0.00020 2.14331 A46 1.50571 -0.00022 0.00000 -0.00337 -0.00337 1.50234 A47 1.57484 0.00008 0.00000 0.00255 0.00255 1.57739 A48 1.44086 -0.00013 0.00000 -0.00139 -0.00140 1.43947 A49 1.53219 -0.00026 0.00000 -0.00360 -0.00360 1.52859 A50 2.21524 0.00019 0.00000 0.00409 0.00409 2.21934 A51 1.98620 0.00000 0.00000 -0.00043 -0.00043 1.98577 A52 2.07184 0.00012 0.00000 0.00032 0.00032 2.07216 A53 2.07475 -0.00002 0.00000 0.00035 0.00035 2.07510 A54 0.85222 -0.00001 0.00000 0.00046 0.00046 0.85268 A55 0.86035 -0.00001 0.00000 0.00015 0.00015 0.86050 A56 2.29515 -0.00015 0.00000 -0.00146 -0.00146 2.29369 A57 1.46266 0.00000 0.00000 0.00154 0.00154 1.46421 A58 1.45906 0.00014 0.00000 0.00201 0.00201 1.46107 A59 0.76070 0.00001 0.00000 0.00058 0.00058 0.76128 A60 1.52513 -0.00014 0.00000 -0.00148 -0.00148 1.52365 A61 1.43782 -0.00004 0.00000 0.00017 0.00017 1.43799 A62 2.21822 0.00012 0.00000 0.00304 0.00304 2.22126 A63 1.49978 -0.00012 0.00000 -0.00163 -0.00163 1.49816 A64 2.14183 -0.00002 0.00000 0.00110 0.00110 2.14293 A65 1.57518 0.00007 0.00000 0.00246 0.00247 1.57765 A66 1.98700 -0.00002 0.00000 -0.00083 -0.00083 1.98617 A67 2.07652 -0.00003 0.00000 -0.00019 -0.00019 2.07632 A68 2.07322 0.00008 0.00000 -0.00020 -0.00021 2.07301 A69 0.93727 -0.00012 0.00000 -0.00032 -0.00032 0.93695 A70 1.68271 -0.00018 0.00000 -0.00207 -0.00207 1.68064 A71 1.91045 0.00004 0.00000 0.00035 0.00035 1.91080 A72 1.68374 -0.00016 0.00000 -0.00248 -0.00248 1.68126 A73 1.91034 0.00003 0.00000 0.00033 0.00033 1.91067 A74 2.10514 -0.00019 0.00000 -0.00153 -0.00154 2.10360 A75 2.06294 0.00008 0.00000 0.00008 0.00008 2.06302 A76 2.06318 0.00007 0.00000 -0.00007 -0.00007 2.06311 D1 2.86970 0.00002 0.00000 -0.00053 -0.00053 2.86917 D2 -0.61875 -0.00012 0.00000 -0.00538 -0.00538 -0.62413 D3 -1.38623 -0.00002 0.00000 -0.00165 -0.00165 -1.38788 D4 0.32426 -0.00016 0.00000 -0.00078 -0.00078 0.32348 D5 3.11899 -0.00029 0.00000 -0.00563 -0.00563 3.11337 D6 2.35152 -0.00020 0.00000 -0.00190 -0.00190 2.34961 D7 -1.17411 0.00004 0.00000 0.00162 0.00162 -1.17250 D8 1.62062 -0.00009 0.00000 -0.00323 -0.00323 1.61739 D9 0.85314 0.00000 0.00000 0.00050 0.00050 0.85364 D10 -1.61370 0.00008 0.00000 0.00072 0.00072 -1.61298 D11 1.18104 -0.00005 0.00000 -0.00413 -0.00413 1.17691 D12 0.41356 0.00004 0.00000 -0.00040 -0.00041 0.41315 D13 -2.02725 0.00004 0.00000 0.00110 0.00110 -2.02615 D14 0.76748 -0.00009 0.00000 -0.00375 -0.00375 0.76374 D15 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 D16 -0.39578 -0.00003 0.00000 0.00112 0.00112 -0.39466 D17 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00002 D18 -2.14629 -0.00001 0.00000 0.00102 0.00102 -2.14528 D19 1.69658 0.00006 0.00000 0.00092 0.00092 1.69750 D20 2.09234 0.00008 0.00000 -0.00015 -0.00015 2.09219 D21 -0.05394 0.00008 0.00000 0.00082 0.00082 -0.05311 D22 -2.54952 -0.00009 0.00000 -0.00052 -0.00052 -2.55004 D23 -2.15376 -0.00007 0.00000 -0.00160 -0.00160 -2.15535 D24 1.98315 -0.00007 0.00000 -0.00062 -0.00062 1.98253 D25 -2.06998 0.00003 0.00000 0.00006 0.00006 -2.06992 D26 -1.67422 0.00005 0.00000 -0.00102 -0.00102 -1.67524 D27 2.46269 0.00005 0.00000 -0.00004 -0.00004 2.46265 D28 -3.09568 -0.00006 0.00000 -0.00118 -0.00118 -3.09686 D29 -2.69992 -0.00004 0.00000 -0.00225 -0.00226 -2.70218 D30 1.43699 -0.00004 0.00000 -0.00128 -0.00128 1.43571 D31 -3.11399 0.00020 0.00000 0.00439 0.00439 -3.10960 D32 0.61645 0.00016 0.00000 0.00689 0.00689 0.62334 D33 -1.18242 0.00006 0.00000 0.00464 0.00464 -1.17779 D34 -1.62227 0.00011 0.00000 0.00396 0.00395 -1.61832 D35 -0.76797 0.00010 0.00000 0.00394 0.00393 -0.76403 D36 -0.31931 0.00007 0.00000 -0.00043 -0.00043 -0.31974 D37 -2.87205 0.00003 0.00000 0.00207 0.00207 -2.86998 D38 1.61226 -0.00007 0.00000 -0.00018 -0.00018 1.61208 D39 1.17241 -0.00002 0.00000 -0.00086 -0.00086 1.17155 D40 2.02672 -0.00003 0.00000 -0.00088 -0.00088 2.02584 D41 -2.34611 0.00011 0.00000 0.00045 0.00045 -2.34566 D42 1.38434 0.00007 0.00000 0.00295 0.00295 1.38729 D43 -0.41454 -0.00003 0.00000 0.00070 0.00070 -0.41384 D44 -0.85439 0.00001 0.00000 0.00002 0.00001 -0.85437 D45 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00009 D46 2.46289 0.00005 0.00000 -0.00008 -0.00008 2.46281 D47 1.43719 -0.00004 0.00000 -0.00132 -0.00132 1.43588 D48 -0.05359 0.00008 0.00000 0.00077 0.00077 -0.05283 D49 1.98331 -0.00007 0.00000 -0.00065 -0.00065 1.98266 D50 -2.14599 -0.00002 0.00000 0.00096 0.00096 -2.14502 D51 -1.67416 0.00005 0.00000 -0.00103 -0.00103 -1.67519 D52 -2.69985 -0.00004 0.00000 -0.00227 -0.00227 -2.70212 D53 2.09255 0.00008 0.00000 -0.00019 -0.00019 2.09236 D54 -2.15373 -0.00007 0.00000 -0.00161 -0.00160 -2.15534 D55 0.00015 -0.00001 0.00000 0.00001 0.00001 0.00016 D56 -2.06999 0.00003 0.00000 0.00006 0.00006 -2.06993 D57 -3.09568 -0.00006 0.00000 -0.00118 -0.00118 -3.09686 D58 1.69671 0.00006 0.00000 0.00090 0.00090 1.69762 D59 -2.54957 -0.00009 0.00000 -0.00052 -0.00052 -2.55008 D60 -0.39568 -0.00003 0.00000 0.00110 0.00110 -0.39458 D61 2.70076 -0.00002 0.00000 0.00206 0.00206 2.70282 D62 1.67331 -0.00004 0.00000 0.00154 0.00154 1.67485 D63 2.15509 0.00001 0.00000 0.00109 0.00110 2.15618 D64 -2.09395 -0.00007 0.00000 0.00093 0.00093 -2.09302 D65 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00002 D66 -1.43609 0.00001 0.00000 0.00107 0.00107 -1.43502 D67 -2.46354 -0.00002 0.00000 0.00054 0.00054 -2.46300 D68 -1.98176 0.00003 0.00000 0.00010 0.00010 -1.98166 D69 0.05238 -0.00004 0.00000 -0.00007 -0.00007 0.05232 D70 2.14632 0.00001 0.00000 -0.00095 -0.00095 2.14537 D71 3.09659 0.00000 0.00000 0.00088 0.00088 3.09747 D72 2.06914 -0.00002 0.00000 0.00035 0.00035 2.06949 D73 2.55092 0.00002 0.00000 -0.00009 -0.00009 2.55083 D74 -1.69812 -0.00005 0.00000 -0.00026 -0.00026 -1.69838 D75 0.39582 0.00000 0.00000 -0.00114 -0.00115 0.39467 D76 0.39592 0.00000 0.00000 -0.00116 -0.00116 0.39475 D77 0.00015 -0.00001 0.00000 0.00001 0.00001 0.00016 D78 2.14663 0.00001 0.00000 -0.00101 -0.00101 2.14562 D79 2.55085 0.00003 0.00000 -0.00008 -0.00008 2.55077 D80 2.15509 0.00001 0.00000 0.00109 0.00109 2.15618 D81 -1.98162 0.00003 0.00000 0.00007 0.00007 -1.98155 D82 -1.69797 -0.00005 0.00000 -0.00029 -0.00029 -1.69826 D83 -2.09373 -0.00007 0.00000 0.00088 0.00088 -2.09285 D84 0.05274 -0.00005 0.00000 -0.00014 -0.00014 0.05260 D85 3.09659 0.00000 0.00000 0.00088 0.00088 3.09746 D86 2.70082 -0.00002 0.00000 0.00205 0.00205 2.70287 D87 -1.43589 0.00001 0.00000 0.00103 0.00103 -1.43486 D88 2.06912 -0.00002 0.00000 0.00036 0.00036 2.06947 D89 1.67335 -0.00004 0.00000 0.00153 0.00153 1.67488 D90 -2.46336 -0.00002 0.00000 0.00051 0.00051 -2.46285 D91 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00009 D92 0.76725 -0.00009 0.00000 -0.00371 -0.00370 0.76355 D93 -2.02775 0.00005 0.00000 0.00119 0.00119 -2.02656 D94 0.85304 0.00000 0.00000 0.00051 0.00051 0.85355 D95 1.62037 -0.00009 0.00000 -0.00319 -0.00318 1.61718 D96 -1.17464 0.00004 0.00000 0.00171 0.00171 -1.17292 D97 0.41344 0.00004 0.00000 -0.00038 -0.00039 0.41306 D98 1.18077 -0.00005 0.00000 -0.00409 -0.00408 1.17669 D99 -1.61423 0.00008 0.00000 0.00081 0.00081 -1.61342 D100 -1.38611 -0.00002 0.00000 -0.00166 -0.00166 -1.38778 D101 -0.61878 -0.00012 0.00000 -0.00536 -0.00536 -0.62414 D102 2.86940 0.00002 0.00000 -0.00046 -0.00046 2.86893 D103 2.35173 -0.00020 0.00000 -0.00194 -0.00194 2.34978 D104 3.11906 -0.00029 0.00000 -0.00564 -0.00564 3.11342 D105 0.32405 -0.00016 0.00000 -0.00075 -0.00074 0.32331 D106 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 D107 -0.76773 0.00010 0.00000 0.00389 0.00389 -0.76384 D108 2.02722 -0.00003 0.00000 -0.00098 -0.00098 2.02625 D109 -0.41441 -0.00003 0.00000 0.00068 0.00068 -0.41374 D110 -1.18215 0.00006 0.00000 0.00459 0.00459 -1.17756 D111 1.61280 -0.00007 0.00000 -0.00028 -0.00028 1.61253 D112 -0.85427 0.00001 0.00000 -0.00001 -0.00001 -0.85428 D113 -1.62201 0.00010 0.00000 0.00391 0.00390 -1.61811 D114 1.17294 -0.00003 0.00000 -0.00096 -0.00096 1.17198 D115 -2.34631 0.00011 0.00000 0.00048 0.00048 -2.34583 D116 -3.11405 0.00020 0.00000 0.00439 0.00439 -3.10966 D117 -0.31909 0.00007 0.00000 -0.00048 -0.00048 -0.31957 D118 1.38416 0.00007 0.00000 0.00298 0.00298 1.38714 D119 0.61642 0.00016 0.00000 0.00690 0.00690 0.62332 D120 -2.87181 0.00003 0.00000 0.00203 0.00203 -2.86978 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.008812 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-1.609073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980488 1.207119 -0.234958 2 6 0 1.402752 0.000226 0.309609 3 1 0 0.851640 1.276370 -1.299216 4 1 0 1.302764 2.125440 0.223639 5 1 0 1.772988 0.000118 1.319745 6 6 0 0.980081 -1.206018 -0.234970 7 1 0 1.298428 -2.125191 0.224704 8 1 0 0.850239 -1.275711 -1.299050 9 6 0 -0.980857 1.206808 0.234932 10 1 0 -0.851843 1.276122 1.299166 11 1 0 -1.303561 2.125016 -0.223593 12 6 0 -0.979669 -1.206338 0.234964 13 1 0 -1.297848 -2.125619 -0.224610 14 1 0 -0.849583 -1.275981 1.299019 15 6 0 -1.402831 -0.000231 -0.309545 16 1 0 -1.773456 -0.000467 -1.319535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389766 0.000000 3 H 1.074263 2.126167 0.000000 4 H 1.075866 2.129301 1.800978 0.000000 5 H 2.121794 1.075848 3.055594 2.437119 0.000000 6 C 2.413137 1.389332 2.703954 3.378322 2.121464 7 H 3.378855 2.129669 3.754007 4.250633 2.437470 8 H 2.704385 2.126281 2.552081 3.753823 3.055699 9 C 2.016846 2.672640 2.390919 2.461491 3.196339 10 H 2.390761 2.773145 3.106999 2.553514 2.918621 11 H 2.461614 3.481834 2.553832 2.644418 4.045026 12 C 3.144489 2.671572 3.445466 4.038610 3.195216 13 H 4.037086 3.478196 4.165165 5.003560 4.041513 14 H 3.445001 2.771398 4.019885 4.166378 2.916631 15 C 2.672726 2.873090 2.773409 3.481811 3.569371 16 H 3.196682 3.569651 2.919221 4.045244 4.420754 6 7 8 9 10 6 C 0.000000 7 H 1.075883 0.000000 8 H 1.074235 1.801199 0.000000 9 C 3.144490 4.037011 3.445129 0.000000 10 H 3.445365 4.164981 4.019908 1.074264 0.000000 11 H 4.038681 5.003557 4.166582 1.075867 1.800962 12 C 2.015305 2.456445 2.388844 2.413147 2.703974 13 H 2.456569 2.634868 2.547752 3.378866 3.754019 14 H 2.388658 2.547403 3.104731 2.704396 2.552104 15 C 2.671657 3.478171 2.771695 1.389770 2.126174 16 H 3.195559 4.041732 2.917266 2.121814 3.055593 11 12 13 14 15 11 H 0.000000 12 C 3.378328 0.000000 13 H 4.250639 1.075883 0.000000 14 H 3.753828 1.074237 1.801186 0.000000 15 C 2.129300 1.389334 2.129674 2.126288 0.000000 16 H 2.437123 2.121483 2.437486 3.055700 1.075846 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 0.975199 1.206768 -0.256752 2 6 0 1.409310 -0.000189 0.278273 3 1 0 0.822685 1.276042 -1.317875 4 1 0 1.307748 2.125040 0.194553 5 1 0 1.801958 -0.000356 1.279910 6 6 0 0.974433 -1.206369 -0.256756 7 1 0 1.302806 -2.125591 0.195712 8 1 0 0.820909 -1.276038 -1.317680 9 6 0 -0.975191 1.206746 0.256715 10 1 0 -0.822491 1.276037 1.317811 11 1 0 -1.307894 2.125004 -0.194507 12 6 0 -0.974361 -1.206400 0.256719 13 1 0 -1.302835 -2.125632 -0.195654 14 1 0 -0.820613 -1.276067 1.317612 15 6 0 -1.409369 -0.000228 -0.278227 16 1 0 -1.802401 -0.000405 -1.279711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896905 4.0464392 2.4762816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8799105987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.619300384 A.U. after 10 cycles Convg = 0.5993D-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 0.000532656 -0.000634574 -0.000229882 2 6 0.000804281 0.000188336 -0.000051449 3 1 -0.000094238 0.000149789 -0.000018482 4 1 -0.000550973 0.000218147 0.000252510 5 1 0.000021133 0.000002755 -0.000008575 6 6 0.000375634 0.000328068 -0.000230609 7 1 -0.000247383 -0.000127690 0.000155158 8 1 0.000030495 -0.000124631 -0.000032160 9 6 -0.000534741 -0.000636259 0.000234883 10 1 0.000088194 0.000148725 0.000017923 11 1 0.000555323 0.000218663 -0.000255947 12 6 -0.000374491 0.000329522 0.000236521 13 1 0.000251374 -0.000127806 -0.000158903 14 1 -0.000039031 -0.000123952 0.000031550 15 6 -0.000806890 0.000188327 0.000052636 16 1 -0.000011342 0.000002581 0.000004826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806890 RMS 0.000309808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205900 RMS 0.000067720 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 --- -0.02382 0.01112 0.01439 0.02482 0.02578 Eigenvalues --- 0.02886 0.03278 0.03453 0.03587 0.04053 Eigenvalues --- 0.04168 0.04637 0.04657 0.05735 0.05816 Eigenvalues --- 0.06063 0.06134 0.06377 0.06451 0.06507 Eigenvalues --- 0.07003 0.07190 0.07394 0.07834 0.08092 Eigenvalues --- 0.08757 0.08914 0.13020 0.26130 0.26253 Eigenvalues --- 0.27792 0.27888 0.28136 0.28216 0.28582 Eigenvalues --- 0.29125 0.33001 0.34155 0.35096 0.36237 Eigenvalues --- 0.36482 0.36489 Eigenvectors required to have negative eigenvalues: R16 R4 R17 R20 R13 1 0.33458 -0.30404 0.24648 0.24644 -0.21306 R6 R21 R18 R12 R5 1 -0.21304 0.17706 0.17690 -0.15150 -0.15147 RFO step: Lambda0=1.123017024D-08 Lambda=-2.49342271D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141056 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62628 -0.00012 0.00000 -0.00002 -0.00002 2.62626 R2 2.03006 0.00002 0.00000 -0.00005 -0.00005 2.03001 R3 2.03309 0.00012 0.00000 0.00015 0.00016 2.03325 R4 3.81129 0.00011 0.00000 -0.00294 -0.00294 3.80835 R5 4.51788 0.00002 0.00000 -0.00394 -0.00394 4.51395 R6 4.65178 -0.00009 0.00000 -0.00999 -0.01000 4.64178 R7 5.05072 0.00012 0.00000 0.00230 0.00230 5.05302 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62546 0.00000 0.00000 0.00055 0.00055 2.62601 R10 5.05056 0.00012 0.00000 0.00235 0.00235 5.05291 R11 5.04854 0.00018 0.00000 0.00357 0.00357 5.05211 R12 4.51818 0.00002 0.00000 -0.00401 -0.00401 4.51417 R13 4.65154 -0.00008 0.00000 -0.00991 -0.00992 4.64162 R14 2.03312 0.00007 0.00000 0.00017 0.00017 2.03330 R15 2.03001 0.00000 0.00000 0.00005 0.00005 2.03006 R16 3.80837 0.00012 0.00000 -0.00127 -0.00127 3.80711 R17 4.64224 0.00001 0.00000 -0.00462 -0.00462 4.63762 R18 4.51391 0.00008 0.00000 -0.00024 -0.00024 4.51366 R19 5.04870 0.00018 0.00000 0.00352 0.00352 5.05222 R20 4.64201 0.00001 0.00000 -0.00456 -0.00456 4.63745 R21 4.51426 0.00007 0.00000 -0.00036 -0.00036 4.51390 R22 2.03006 0.00001 0.00000 -0.00005 -0.00005 2.03001 R23 2.03309 0.00012 0.00000 0.00015 0.00015 2.03325 R24 2.62628 -0.00012 0.00000 -0.00002 -0.00002 2.62626 R25 2.03312 0.00008 0.00000 0.00017 0.00017 2.03330 R26 2.03001 0.00000 0.00000 0.00005 0.00005 2.03006 R27 2.62546 0.00000 0.00000 0.00055 0.00055 2.62601 R28 2.03305 0.00000 0.00000 0.00000 0.00000 2.03305 A1 2.07215 0.00008 0.00000 0.00084 0.00084 2.07299 A2 2.07511 0.00000 0.00000 0.00076 0.00076 2.07587 A3 1.57729 0.00005 0.00000 0.00272 0.00272 1.58001 A4 2.21922 0.00011 0.00000 0.00400 0.00400 2.22322 A5 1.46016 0.00012 0.00000 0.00252 0.00253 1.46268 A6 1.98580 -0.00001 0.00000 -0.00013 -0.00014 1.98566 A7 2.14352 -0.00005 0.00000 -0.00053 -0.00053 2.14299 A8 1.43967 -0.00009 0.00000 -0.00210 -0.00210 1.43757 A9 1.46512 -0.00003 0.00000 0.00026 0.00026 1.46538 A10 1.50216 -0.00016 0.00000 -0.00499 -0.00499 1.49718 A11 1.52848 -0.00018 0.00000 -0.00492 -0.00491 1.52357 A12 2.29774 -0.00020 0.00000 -0.00508 -0.00508 2.29266 A13 0.75996 0.00003 0.00000 0.00125 0.00125 0.76121 A14 0.85993 -0.00002 0.00000 0.00021 0.00021 0.86014 A15 0.85154 -0.00001 0.00000 0.00072 0.00071 0.85226 A16 2.06299 0.00005 0.00000 -0.00006 -0.00006 2.06292 A17 2.10360 -0.00011 0.00000 -0.00121 -0.00122 2.10238 A18 1.68132 -0.00010 0.00000 -0.00244 -0.00244 1.67888 A19 2.06308 0.00004 0.00000 -0.00018 -0.00018 2.06290 A20 1.91049 0.00002 0.00000 0.00017 0.00017 1.91066 A21 1.91036 0.00001 0.00000 0.00023 0.00023 1.91059 A22 1.68070 -0.00010 0.00000 -0.00208 -0.00208 1.67862 A23 0.93699 -0.00009 0.00000 -0.00085 -0.00085 0.93614 A24 2.07632 -0.00001 0.00000 0.00001 0.00001 2.07633 A25 2.07301 0.00006 0.00000 0.00022 0.00022 2.07322 A26 2.22114 0.00006 0.00000 0.00291 0.00291 2.22405 A27 1.57753 0.00004 0.00000 0.00274 0.00274 1.58027 A28 1.46101 0.00008 0.00000 0.00200 0.00200 1.46301 A29 1.98619 -0.00001 0.00000 -0.00058 -0.00058 1.98561 A30 1.52354 -0.00010 0.00000 -0.00207 -0.00207 1.52147 A31 1.49798 -0.00009 0.00000 -0.00265 -0.00265 1.49532 A32 2.29352 -0.00011 0.00000 -0.00272 -0.00273 2.29079 A33 1.43822 -0.00004 0.00000 -0.00063 -0.00063 1.43759 A34 2.14319 -0.00003 0.00000 0.00026 0.00026 2.14344 A35 1.46442 -0.00001 0.00000 0.00145 0.00145 1.46587 A36 0.76128 0.00000 0.00000 0.00035 0.00035 0.76164 A37 0.85264 -0.00001 0.00000 0.00009 0.00009 0.85274 A38 0.86051 -0.00001 0.00000 -0.00023 -0.00023 0.86028 A39 0.85993 -0.00002 0.00000 0.00021 0.00021 0.86014 A40 0.85158 -0.00001 0.00000 0.00070 0.00070 0.85228 A41 1.46494 -0.00003 0.00000 0.00030 0.00030 1.46524 A42 2.29791 -0.00021 0.00000 -0.00514 -0.00514 2.29277 A43 1.46021 0.00012 0.00000 0.00251 0.00251 1.46272 A44 0.75997 0.00003 0.00000 0.00125 0.00125 0.76121 A45 2.14331 -0.00005 0.00000 -0.00048 -0.00048 2.14283 A46 1.50234 -0.00016 0.00000 -0.00504 -0.00504 1.49729 A47 1.57739 0.00005 0.00000 0.00269 0.00270 1.58009 A48 1.43947 -0.00008 0.00000 -0.00204 -0.00204 1.43742 A49 1.52859 -0.00019 0.00000 -0.00495 -0.00495 1.52364 A50 2.21934 0.00011 0.00000 0.00396 0.00396 2.22330 A51 1.98577 -0.00001 0.00000 -0.00012 -0.00013 1.98565 A52 2.07216 0.00008 0.00000 0.00084 0.00083 2.07299 A53 2.07510 0.00001 0.00000 0.00076 0.00077 2.07587 A54 0.85268 -0.00001 0.00000 0.00008 0.00008 0.85276 A55 0.86050 -0.00001 0.00000 -0.00023 -0.00023 0.86028 A56 2.29369 -0.00011 0.00000 -0.00277 -0.00277 2.29092 A57 1.46421 -0.00001 0.00000 0.00152 0.00152 1.46572 A58 1.46107 0.00008 0.00000 0.00198 0.00198 1.46305 A59 0.76128 0.00000 0.00000 0.00035 0.00035 0.76164 A60 1.52365 -0.00010 0.00000 -0.00210 -0.00210 1.52155 A61 1.43799 -0.00004 0.00000 -0.00056 -0.00056 1.43743 A62 2.22126 0.00006 0.00000 0.00288 0.00288 2.22414 A63 1.49816 -0.00009 0.00000 -0.00270 -0.00270 1.49545 A64 2.14293 -0.00003 0.00000 0.00034 0.00034 2.14327 A65 1.57765 0.00004 0.00000 0.00270 0.00270 1.58035 A66 1.98617 -0.00001 0.00000 -0.00058 -0.00058 1.98559 A67 2.07632 -0.00001 0.00000 0.00000 0.00001 2.07633 A68 2.07301 0.00006 0.00000 0.00022 0.00021 2.07322 A69 0.93695 -0.00009 0.00000 -0.00083 -0.00083 0.93612 A70 1.68064 -0.00010 0.00000 -0.00206 -0.00206 1.67857 A71 1.91080 0.00002 0.00000 0.00007 0.00007 1.91087 A72 1.68126 -0.00009 0.00000 -0.00242 -0.00242 1.67883 A73 1.91067 0.00001 0.00000 0.00013 0.00013 1.91080 A74 2.10360 -0.00011 0.00000 -0.00122 -0.00123 2.10237 A75 2.06302 0.00005 0.00000 -0.00007 -0.00007 2.06295 A76 2.06311 0.00004 0.00000 -0.00019 -0.00019 2.06292 D1 2.86917 0.00001 0.00000 -0.00022 -0.00022 2.86895 D2 -0.62413 -0.00005 0.00000 -0.00485 -0.00485 -0.62898 D3 -1.38788 -0.00001 0.00000 -0.00155 -0.00156 -1.38944 D4 0.32348 -0.00014 0.00000 -0.00280 -0.00279 0.32069 D5 3.11337 -0.00020 0.00000 -0.00743 -0.00743 3.10594 D6 2.34961 -0.00016 0.00000 -0.00413 -0.00413 2.34548 D7 -1.17250 0.00002 0.00000 0.00142 0.00143 -1.17107 D8 1.61739 -0.00004 0.00000 -0.00321 -0.00321 1.61418 D9 0.85364 -0.00001 0.00000 0.00009 0.00009 0.85373 D10 -1.61298 0.00005 0.00000 0.00045 0.00045 -1.61253 D11 1.17691 -0.00002 0.00000 -0.00419 -0.00419 1.17272 D12 0.41315 0.00002 0.00000 -0.00089 -0.00089 0.41226 D13 -2.02615 0.00003 0.00000 0.00136 0.00136 -2.02478 D14 0.76374 -0.00003 0.00000 -0.00327 -0.00327 0.76047 D15 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D16 -0.39466 -0.00002 0.00000 0.00107 0.00107 -0.39359 D17 0.00002 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D18 -2.14528 -0.00001 0.00000 0.00115 0.00115 -2.14413 D19 1.69750 0.00005 0.00000 0.00142 0.00141 1.69892 D20 2.09219 0.00006 0.00000 0.00029 0.00029 2.09248 D21 -0.05311 0.00006 0.00000 0.00149 0.00149 -0.05162 D22 -2.55004 -0.00006 0.00000 -0.00019 -0.00018 -2.55022 D23 -2.15535 -0.00004 0.00000 -0.00131 -0.00131 -2.15666 D24 1.98253 -0.00004 0.00000 -0.00011 -0.00011 1.98242 D25 -2.06992 0.00001 0.00000 -0.00030 -0.00030 -2.07023 D26 -1.67524 0.00003 0.00000 -0.00143 -0.00143 -1.67667 D27 2.46265 0.00003 0.00000 -0.00023 -0.00023 2.46242 D28 -3.09686 -0.00004 0.00000 -0.00162 -0.00162 -3.09849 D29 -2.70218 -0.00003 0.00000 -0.00275 -0.00275 -2.70493 D30 1.43571 -0.00003 0.00000 -0.00155 -0.00155 1.43416 D31 -3.10960 0.00013 0.00000 0.00540 0.00540 -3.10420 D32 0.62334 0.00006 0.00000 0.00623 0.00623 0.62957 D33 -1.17779 0.00002 0.00000 0.00479 0.00479 -1.17299 D34 -1.61832 0.00005 0.00000 0.00389 0.00388 -1.61443 D35 -0.76403 0.00004 0.00000 0.00345 0.00345 -0.76059 D36 -0.31974 0.00007 0.00000 0.00079 0.00079 -0.31894 D37 -2.86998 0.00000 0.00000 0.00162 0.00162 -2.86836 D38 1.61208 -0.00004 0.00000 0.00018 0.00018 1.61226 D39 1.17155 -0.00001 0.00000 -0.00072 -0.00073 1.17082 D40 2.02584 -0.00002 0.00000 -0.00116 -0.00116 2.02467 D41 -2.34566 0.00009 0.00000 0.00201 0.00201 -2.34365 D42 1.38729 0.00003 0.00000 0.00284 0.00284 1.39013 D43 -0.41384 -0.00001 0.00000 0.00140 0.00140 -0.41244 D44 -0.85437 0.00001 0.00000 0.00049 0.00049 -0.85388 D45 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00003 D46 2.46281 0.00003 0.00000 -0.00030 -0.00029 2.46251 D47 1.43588 -0.00003 0.00000 -0.00161 -0.00161 1.43426 D48 -0.05283 0.00006 0.00000 0.00139 0.00139 -0.05144 D49 1.98266 -0.00004 0.00000 -0.00017 -0.00017 1.98249 D50 -2.14502 -0.00001 0.00000 0.00106 0.00106 -2.14396 D51 -1.67519 0.00003 0.00000 -0.00146 -0.00146 -1.67665 D52 -2.70212 -0.00003 0.00000 -0.00278 -0.00278 -2.70490 D53 2.09236 0.00006 0.00000 0.00023 0.00022 2.09258 D54 -2.15534 -0.00004 0.00000 -0.00133 -0.00133 -2.15667 D55 0.00016 -0.00001 0.00000 -0.00011 -0.00011 0.00006 D56 -2.06993 0.00001 0.00000 -0.00031 -0.00031 -2.07025 D57 -3.09686 -0.00004 0.00000 -0.00163 -0.00163 -3.09850 D58 1.69762 0.00004 0.00000 0.00137 0.00137 1.69899 D59 -2.55008 -0.00006 0.00000 -0.00018 -0.00018 -2.55027 D60 -0.39458 -0.00002 0.00000 0.00104 0.00104 -0.39354 D61 2.70282 -0.00001 0.00000 0.00244 0.00244 2.70526 D62 1.67485 -0.00003 0.00000 0.00187 0.00187 1.67671 D63 2.15618 0.00000 0.00000 0.00065 0.00065 2.15683 D64 -2.09302 -0.00006 0.00000 0.00038 0.00038 -2.09264 D65 0.00002 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D66 -1.43502 0.00000 0.00000 0.00125 0.00125 -1.43377 D67 -2.46300 -0.00001 0.00000 0.00068 0.00068 -2.46232 D68 -1.98166 0.00001 0.00000 -0.00054 -0.00054 -1.98220 D69 0.05232 -0.00004 0.00000 -0.00080 -0.00081 0.05151 D70 2.14537 0.00000 0.00000 -0.00124 -0.00124 2.14413 D71 3.09747 0.00001 0.00000 0.00138 0.00138 3.09885 D72 2.06949 -0.00001 0.00000 0.00081 0.00081 2.07030 D73 2.55083 0.00002 0.00000 -0.00041 -0.00041 2.55042 D74 -1.69838 -0.00004 0.00000 -0.00067 -0.00067 -1.69905 D75 0.39467 0.00001 0.00000 -0.00111 -0.00111 0.39356 D76 0.39475 0.00001 0.00000 -0.00114 -0.00114 0.39361 D77 0.00016 -0.00001 0.00000 -0.00011 -0.00011 0.00006 D78 2.14562 0.00000 0.00000 -0.00133 -0.00133 2.14429 D79 2.55077 0.00002 0.00000 -0.00040 -0.00040 2.55037 D80 2.15618 0.00000 0.00000 0.00064 0.00064 2.15682 D81 -1.98155 0.00001 0.00000 -0.00059 -0.00059 -1.98214 D82 -1.69826 -0.00004 0.00000 -0.00072 -0.00072 -1.69898 D83 -2.09285 -0.00006 0.00000 0.00031 0.00031 -2.09254 D84 0.05260 -0.00004 0.00000 -0.00091 -0.00091 0.05169 D85 3.09746 0.00001 0.00000 0.00138 0.00138 3.09884 D86 2.70287 -0.00001 0.00000 0.00241 0.00241 2.70528 D87 -1.43486 0.00000 0.00000 0.00119 0.00119 -1.43367 D88 2.06947 -0.00001 0.00000 0.00081 0.00081 2.07028 D89 1.67488 -0.00002 0.00000 0.00184 0.00184 1.67673 D90 -2.46285 -0.00001 0.00000 0.00062 0.00062 -2.46223 D91 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00003 D92 0.76355 -0.00003 0.00000 -0.00320 -0.00320 0.76035 D93 -2.02656 0.00003 0.00000 0.00151 0.00151 -2.02505 D94 0.85355 -0.00001 0.00000 0.00012 0.00012 0.85367 D95 1.61718 -0.00004 0.00000 -0.00314 -0.00314 1.61405 D96 -1.17292 0.00002 0.00000 0.00157 0.00157 -1.17135 D97 0.41306 0.00002 0.00000 -0.00085 -0.00086 0.41220 D98 1.17669 -0.00001 0.00000 -0.00411 -0.00411 1.17257 D99 -1.61342 0.00005 0.00000 0.00060 0.00059 -1.61282 D100 -1.38778 -0.00001 0.00000 -0.00157 -0.00157 -1.38935 D101 -0.62414 -0.00005 0.00000 -0.00483 -0.00483 -0.62897 D102 2.86893 0.00001 0.00000 -0.00012 -0.00012 2.86882 D103 2.34978 -0.00016 0.00000 -0.00418 -0.00418 2.34561 D104 3.11342 -0.00020 0.00000 -0.00744 -0.00744 3.10598 D105 0.32331 -0.00014 0.00000 -0.00273 -0.00273 0.32058 D106 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D107 -0.76384 0.00004 0.00000 0.00338 0.00338 -0.76046 D108 2.02625 -0.00002 0.00000 -0.00131 -0.00131 2.02494 D109 -0.41374 -0.00001 0.00000 0.00136 0.00137 -0.41237 D110 -1.17756 0.00002 0.00000 0.00472 0.00472 -1.17285 D111 1.61253 -0.00004 0.00000 0.00003 0.00003 1.61256 D112 -0.85428 0.00001 0.00000 0.00046 0.00046 -0.85382 D113 -1.61811 0.00005 0.00000 0.00381 0.00381 -1.61430 D114 1.17198 -0.00001 0.00000 -0.00088 -0.00088 1.17110 D115 -2.34583 0.00010 0.00000 0.00205 0.00205 -2.34378 D116 -3.10966 0.00013 0.00000 0.00540 0.00540 -3.10426 D117 -0.31957 0.00007 0.00000 0.00072 0.00071 -0.31886 D118 1.38714 0.00003 0.00000 0.00289 0.00289 1.39003 D119 0.62332 0.00006 0.00000 0.00624 0.00624 0.62955 D120 -2.86978 0.00000 0.00000 0.00155 0.00155 -2.86823 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.010026 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-1.247577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979768 1.206664 -0.234576 2 6 0 1.405146 0.000331 0.308778 3 1 0 0.850306 1.277447 -1.298630 4 1 0 1.297479 2.125812 0.225741 5 1 0 1.775744 0.000304 1.318781 6 6 0 0.979823 -1.205876 -0.234562 7 1 0 1.295980 -2.125285 0.226367 8 1 0 0.850817 -1.277033 -1.298672 9 6 0 -0.980158 1.206347 0.234566 10 1 0 -0.850579 1.277179 1.298603 11 1 0 -1.298256 2.125389 -0.225696 12 6 0 -0.979427 -1.206193 0.234573 13 1 0 -1.295382 -2.125713 -0.226273 14 1 0 -0.850251 -1.277291 1.298668 15 6 0 -1.405212 -0.000130 -0.308729 16 1 0 -1.776065 -0.000286 -1.318635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389756 0.000000 3 H 1.074236 2.126649 0.000000 4 H 1.075949 2.129826 1.800943 0.000000 5 H 2.121744 1.075847 3.055875 2.437469 0.000000 6 C 2.412539 1.389623 2.704794 3.378302 2.121611 7 H 3.378511 2.130011 3.755373 4.251097 2.437554 8 H 2.705121 2.126696 2.554481 3.755356 3.055837 9 C 2.015293 2.673885 2.388796 2.456242 3.197665 10 H 2.388677 2.774597 3.104615 2.546637 2.920340 11 H 2.456324 3.479931 2.546863 2.634698 4.043621 12 C 3.143314 2.673462 3.444867 4.035670 3.197203 13 H 4.034985 3.478389 4.163583 5.000270 4.042147 14 H 3.445263 2.774710 4.020515 4.164736 2.920360 15 C 2.673944 2.877400 2.774792 3.479917 3.573131 16 H 3.197894 3.573315 2.920758 4.043768 4.423948 6 7 8 9 10 6 C 0.000000 7 H 1.075975 0.000000 8 H 1.074261 1.800956 0.000000 9 C 3.143315 4.034928 3.445354 0.000000 10 H 3.444783 4.163432 4.020521 1.074237 0.000000 11 H 4.035722 5.000265 4.164886 1.075948 1.800934 12 C 2.014635 2.454033 2.388651 2.412540 2.704792 13 H 2.454125 2.630597 2.544890 3.378515 3.755366 14 H 2.388528 2.544648 3.104804 2.705115 2.554470 15 C 2.673521 3.478369 2.774912 1.389758 2.126653 16 H 3.197434 4.042291 2.920786 2.121760 3.055876 11 12 13 14 15 11 H 0.000000 12 C 3.378304 0.000000 13 H 4.251103 1.075975 0.000000 14 H 3.755347 1.074262 1.800946 0.000000 15 C 2.129828 1.389625 2.130015 2.126699 0.000000 16 H 2.437481 2.121627 2.437571 3.055839 1.075846 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 0.974412 1.206343 -0.256728 2 6 0 1.411794 -0.000062 0.276847 3 1 0 0.820884 1.277153 -1.317575 4 1 0 1.302622 2.125437 0.196274 5 1 0 1.805183 -0.000155 1.278193 6 6 0 0.974070 -1.206196 -0.256718 7 1 0 1.300439 -2.125659 0.196928 8 1 0 0.820974 -1.277327 -1.317631 9 6 0 -0.974381 1.206347 0.256704 10 1 0 -0.820713 1.277152 1.317532 11 1 0 -1.302675 2.125443 -0.196230 12 6 0 -0.974047 -1.206193 0.256692 13 1 0 -1.300514 -2.125659 -0.196877 14 1 0 -0.820804 -1.277318 1.317587 15 6 0 -1.411835 -0.000058 -0.276821 16 1 0 -1.805476 -0.000148 -1.278065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916280 4.0443437 2.4753845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8697666156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619315319 A.U. after 10 cycles Convg = 0.4673D-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 0.000574296 -0.000303901 -0.000274960 2 6 -0.000029018 0.000096339 0.000073050 3 1 -0.000035564 0.000078161 -0.000051084 4 1 -0.000222541 0.000108332 0.000121273 5 1 0.000009166 0.000007101 0.000000815 6 6 0.000461668 0.000129108 -0.000246195 7 1 -0.000084644 -0.000056563 0.000081942 8 1 -0.000049615 -0.000058749 -0.000029925 9 6 -0.000574424 -0.000305016 0.000278005 10 1 0.000030207 0.000077750 0.000050598 11 1 0.000225374 0.000108810 -0.000123737 12 6 -0.000462445 0.000130104 0.000250461 13 1 0.000088281 -0.000056808 -0.000085003 14 1 0.000043997 -0.000058258 0.000029137 15 6 0.000028342 0.000096621 -0.000071231 16 1 -0.000003079 0.000006969 -0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574424 RMS 0.000195501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102784 RMS 0.000031589 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 --- -0.02365 0.01246 0.01437 0.01990 0.02484 Eigenvalues --- 0.02582 0.03236 0.03458 0.03583 0.04063 Eigenvalues --- 0.04200 0.04638 0.04661 0.05103 0.05743 Eigenvalues --- 0.06068 0.06134 0.06140 0.06448 0.06506 Eigenvalues --- 0.06996 0.07187 0.07299 0.07838 0.08085 Eigenvalues --- 0.08744 0.08925 0.12886 0.26131 0.26253 Eigenvalues --- 0.27790 0.27918 0.28030 0.28234 0.28586 Eigenvalues --- 0.29108 0.33008 0.34140 0.35092 0.36235 Eigenvalues --- 0.36482 0.36489 Eigenvectors required to have negative eigenvalues: R16 R4 R17 R20 R13 1 -0.33751 0.30055 -0.24915 -0.24911 0.20852 R6 R21 R18 R12 R5 1 0.20848 -0.17862 -0.17843 0.14839 0.14838 RFO step: Lambda0=9.792473755D-09 Lambda=-6.31621072D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049900 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62626 -0.00008 0.00000 -0.00030 -0.00030 2.62595 R2 2.03001 0.00002 0.00000 -0.00001 -0.00001 2.03000 R3 2.03325 0.00006 0.00000 0.00001 0.00001 2.03326 R4 3.80835 0.00010 0.00000 0.00420 0.00420 3.81256 R5 4.51395 0.00007 0.00000 0.00280 0.00280 4.51675 R6 4.64178 0.00000 0.00000 0.00033 0.00033 4.64211 R7 5.05302 0.00003 0.00000 0.00330 0.00330 5.05633 R8 2.03306 0.00000 0.00000 0.00002 0.00002 2.03307 R9 2.62601 -0.00001 0.00000 -0.00016 -0.00016 2.62585 R10 5.05291 0.00003 0.00000 0.00332 0.00332 5.05623 R11 5.05211 0.00006 0.00000 0.00353 0.00353 5.05565 R12 4.51417 0.00007 0.00000 0.00276 0.00276 4.51693 R13 4.64162 0.00000 0.00000 0.00036 0.00036 4.64198 R14 2.03330 0.00003 0.00000 0.00003 0.00003 2.03333 R15 2.03006 0.00001 0.00000 -0.00001 -0.00001 2.03005 R16 3.80711 0.00009 0.00000 0.00432 0.00432 3.81143 R17 4.63762 0.00003 0.00000 0.00184 0.00184 4.63946 R18 4.51366 0.00006 0.00000 0.00282 0.00282 4.51649 R19 5.05222 0.00006 0.00000 0.00351 0.00351 5.05574 R20 4.63745 0.00003 0.00000 0.00187 0.00187 4.63932 R21 4.51390 0.00005 0.00000 0.00278 0.00278 4.51667 R22 2.03001 0.00002 0.00000 -0.00001 -0.00001 2.03001 R23 2.03325 0.00006 0.00000 0.00001 0.00001 2.03326 R24 2.62626 -0.00008 0.00000 -0.00030 -0.00030 2.62596 R25 2.03330 0.00003 0.00000 0.00003 0.00003 2.03333 R26 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R27 2.62601 -0.00001 0.00000 -0.00016 -0.00016 2.62585 R28 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 A1 2.07299 0.00004 0.00000 0.00070 0.00070 2.07368 A2 2.07587 0.00002 0.00000 0.00048 0.00047 2.07634 A3 1.58001 0.00000 0.00000 0.00035 0.00035 1.58037 A4 2.22322 0.00002 0.00000 0.00011 0.00010 2.22332 A5 1.46268 0.00002 0.00000 0.00016 0.00016 1.46284 A6 1.98566 -0.00001 0.00000 0.00035 0.00035 1.98601 A7 2.14299 -0.00003 0.00000 -0.00095 -0.00095 2.14205 A8 1.43757 -0.00004 0.00000 -0.00099 -0.00099 1.43659 A9 1.46538 0.00000 0.00000 -0.00002 -0.00002 1.46536 A10 1.49718 -0.00008 0.00000 -0.00215 -0.00215 1.49503 A11 1.52357 -0.00008 0.00000 -0.00177 -0.00177 1.52179 A12 2.29266 -0.00010 0.00000 -0.00256 -0.00256 2.29010 A13 0.76121 0.00001 0.00000 -0.00016 -0.00016 0.76105 A14 0.86014 -0.00001 0.00000 -0.00048 -0.00048 0.85966 A15 0.85226 0.00000 0.00000 -0.00033 -0.00033 0.85193 A16 2.06292 0.00001 0.00000 -0.00016 -0.00016 2.06276 A17 2.10238 -0.00002 0.00000 0.00029 0.00029 2.10266 A18 1.67888 -0.00001 0.00000 -0.00014 -0.00014 1.67874 A19 2.06290 0.00001 0.00000 -0.00012 -0.00012 2.06277 A20 1.91066 0.00000 0.00000 -0.00029 -0.00029 1.91038 A21 1.91059 -0.00001 0.00000 -0.00019 -0.00019 1.91040 A22 1.67862 -0.00002 0.00000 -0.00009 -0.00009 1.67853 A23 0.93614 -0.00003 0.00000 -0.00069 -0.00069 0.93545 A24 2.07633 0.00001 0.00000 0.00023 0.00023 2.07656 A25 2.07322 0.00003 0.00000 0.00056 0.00056 2.07379 A26 2.22405 0.00000 0.00000 -0.00012 -0.00012 2.22393 A27 1.58027 0.00000 0.00000 0.00040 0.00040 1.58067 A28 1.46301 0.00000 0.00000 0.00006 0.00006 1.46307 A29 1.98561 0.00000 0.00000 0.00028 0.00028 1.98589 A30 1.52147 -0.00004 0.00000 -0.00081 -0.00081 1.52066 A31 1.49532 -0.00004 0.00000 -0.00137 -0.00137 1.49396 A32 2.29079 -0.00005 0.00000 -0.00170 -0.00170 2.28909 A33 1.43759 -0.00003 0.00000 -0.00092 -0.00092 1.43666 A34 2.14344 -0.00002 0.00000 -0.00099 -0.00099 2.14245 A35 1.46587 -0.00001 0.00000 -0.00002 -0.00002 1.46584 A36 0.76164 0.00000 0.00000 -0.00032 -0.00032 0.76131 A37 0.85274 0.00000 0.00000 -0.00050 -0.00050 0.85224 A38 0.86028 0.00000 0.00000 -0.00051 -0.00051 0.85977 A39 0.86014 -0.00001 0.00000 -0.00048 -0.00048 0.85966 A40 0.85228 0.00000 0.00000 -0.00034 -0.00034 0.85194 A41 1.46524 0.00000 0.00000 0.00000 0.00000 1.46524 A42 2.29277 -0.00010 0.00000 -0.00258 -0.00258 2.29019 A43 1.46272 0.00002 0.00000 0.00015 0.00015 1.46288 A44 0.76121 0.00001 0.00000 -0.00016 -0.00016 0.76105 A45 2.14283 -0.00002 0.00000 -0.00092 -0.00092 2.14191 A46 1.49729 -0.00008 0.00000 -0.00217 -0.00217 1.49513 A47 1.58009 0.00000 0.00000 0.00034 0.00034 1.58043 A48 1.43742 -0.00004 0.00000 -0.00096 -0.00096 1.43646 A49 1.52364 -0.00008 0.00000 -0.00179 -0.00179 1.52185 A50 2.22330 0.00002 0.00000 0.00009 0.00009 2.22338 A51 1.98565 -0.00001 0.00000 0.00036 0.00036 1.98600 A52 2.07299 0.00004 0.00000 0.00069 0.00069 2.07368 A53 2.07587 0.00002 0.00000 0.00048 0.00048 2.07635 A54 0.85276 0.00000 0.00000 -0.00051 -0.00051 0.85226 A55 0.86028 0.00000 0.00000 -0.00051 -0.00051 0.85977 A56 2.29092 -0.00005 0.00000 -0.00172 -0.00172 2.28919 A57 1.46572 -0.00001 0.00000 0.00000 0.00000 1.46573 A58 1.46305 0.00000 0.00000 0.00006 0.00006 1.46311 A59 0.76164 0.00000 0.00000 -0.00032 -0.00032 0.76132 A60 1.52155 -0.00004 0.00000 -0.00082 -0.00082 1.52073 A61 1.43743 -0.00003 0.00000 -0.00089 -0.00089 1.43654 A62 2.22414 0.00000 0.00000 -0.00013 -0.00014 2.22400 A63 1.49545 -0.00004 0.00000 -0.00139 -0.00139 1.49406 A64 2.14327 -0.00002 0.00000 -0.00096 -0.00096 2.14231 A65 1.58035 0.00000 0.00000 0.00039 0.00039 1.58074 A66 1.98559 0.00000 0.00000 0.00028 0.00028 1.98587 A67 2.07633 0.00001 0.00000 0.00023 0.00023 2.07656 A68 2.07322 0.00003 0.00000 0.00056 0.00056 2.07378 A69 0.93612 -0.00003 0.00000 -0.00069 -0.00069 0.93543 A70 1.67857 -0.00002 0.00000 -0.00008 -0.00008 1.67849 A71 1.91087 0.00000 0.00000 -0.00033 -0.00033 1.91053 A72 1.67883 -0.00001 0.00000 -0.00013 -0.00013 1.67871 A73 1.91080 -0.00001 0.00000 -0.00024 -0.00024 1.91055 A74 2.10237 -0.00002 0.00000 0.00028 0.00028 2.10265 A75 2.06295 0.00001 0.00000 -0.00016 -0.00016 2.06279 A76 2.06292 0.00001 0.00000 -0.00013 -0.00013 2.06280 D1 2.86895 0.00001 0.00000 0.00050 0.00050 2.86945 D2 -0.62898 0.00002 0.00000 0.00048 0.00048 -0.62850 D3 -1.38944 0.00000 0.00000 0.00011 0.00011 -1.38932 D4 0.32069 -0.00008 0.00000 -0.00238 -0.00238 0.31831 D5 3.10594 -0.00007 0.00000 -0.00239 -0.00239 3.10355 D6 2.34548 -0.00009 0.00000 -0.00276 -0.00276 2.34273 D7 -1.17107 0.00000 0.00000 -0.00010 -0.00010 -1.17117 D8 1.61418 0.00001 0.00000 -0.00011 -0.00011 1.61407 D9 0.85373 -0.00001 0.00000 -0.00048 -0.00048 0.85324 D10 -1.61253 0.00001 0.00000 -0.00023 -0.00023 -1.61277 D11 1.17272 0.00002 0.00000 -0.00024 -0.00024 1.17247 D12 0.41226 0.00000 0.00000 -0.00061 -0.00061 0.41165 D13 -2.02478 0.00001 0.00000 0.00042 0.00042 -2.02436 D14 0.76047 0.00002 0.00000 0.00040 0.00040 0.76087 D15 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D16 -0.39359 -0.00002 0.00000 0.00000 0.00000 -0.39359 D17 -0.00003 -0.00001 0.00000 -0.00007 -0.00007 -0.00009 D18 -2.14413 0.00000 0.00000 0.00023 0.00023 -2.14390 D19 1.69892 0.00002 0.00000 0.00068 0.00068 1.69960 D20 2.09248 0.00003 0.00000 0.00062 0.00062 2.09310 D21 -0.05162 0.00004 0.00000 0.00092 0.00092 -0.05071 D22 -2.55022 -0.00002 0.00000 0.00033 0.00033 -2.54990 D23 -2.15666 -0.00001 0.00000 0.00026 0.00026 -2.15640 D24 1.98242 -0.00001 0.00000 0.00056 0.00056 1.98298 D25 -2.07023 0.00000 0.00000 -0.00043 -0.00043 -2.07066 D26 -1.67667 0.00001 0.00000 -0.00049 -0.00049 -1.67716 D27 2.46242 0.00001 0.00000 -0.00019 -0.00019 2.46222 D28 -3.09849 -0.00002 0.00000 -0.00060 -0.00060 -3.09909 D29 -2.70493 -0.00001 0.00000 -0.00066 -0.00066 -2.70559 D30 1.43416 -0.00001 0.00000 -0.00037 -0.00036 1.43379 D31 -3.10420 0.00003 0.00000 0.00155 0.00155 -3.10266 D32 0.62957 -0.00003 0.00000 -0.00049 -0.00049 0.62909 D33 -1.17299 -0.00002 0.00000 0.00044 0.00044 -1.17255 D34 -1.61443 -0.00002 0.00000 0.00020 0.00020 -1.61424 D35 -0.76059 -0.00002 0.00000 -0.00038 -0.00038 -0.76096 D36 -0.31894 0.00005 0.00000 0.00153 0.00153 -0.31742 D37 -2.86836 -0.00002 0.00000 -0.00051 -0.00051 -2.86886 D38 1.61226 -0.00001 0.00000 0.00042 0.00042 1.61268 D39 1.17082 0.00000 0.00000 0.00017 0.00017 1.17100 D40 2.02467 -0.00001 0.00000 -0.00040 -0.00040 2.02428 D41 -2.34365 0.00006 0.00000 0.00197 0.00197 -2.34167 D42 1.39013 -0.00001 0.00000 -0.00006 -0.00006 1.39007 D43 -0.41244 0.00000 0.00000 0.00086 0.00086 -0.41157 D44 -0.85388 0.00001 0.00000 0.00062 0.00062 -0.85326 D45 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D46 2.46251 0.00001 0.00000 -0.00023 -0.00023 2.46229 D47 1.43426 -0.00001 0.00000 -0.00040 -0.00040 1.43386 D48 -0.05144 0.00004 0.00000 0.00086 0.00086 -0.05058 D49 1.98249 -0.00001 0.00000 0.00053 0.00053 1.98302 D50 -2.14396 0.00000 0.00000 0.00019 0.00019 -2.14378 D51 -1.67665 0.00001 0.00000 -0.00051 -0.00051 -1.67716 D52 -2.70490 -0.00001 0.00000 -0.00068 -0.00068 -2.70558 D53 2.09258 0.00003 0.00000 0.00058 0.00058 2.09316 D54 -2.15667 -0.00001 0.00000 0.00024 0.00024 -2.15643 D55 0.00006 -0.00001 0.00000 -0.00010 -0.00010 -0.00004 D56 -2.07025 0.00000 0.00000 -0.00044 -0.00044 -2.07068 D57 -3.09850 -0.00002 0.00000 -0.00061 -0.00061 -3.09910 D58 1.69899 0.00002 0.00000 0.00066 0.00066 1.69964 D59 -2.55027 -0.00002 0.00000 0.00032 0.00032 -2.54995 D60 -0.39354 -0.00002 0.00000 -0.00002 -0.00002 -0.39356 D61 2.70526 -0.00001 0.00000 0.00054 0.00054 2.70581 D62 1.67671 -0.00001 0.00000 0.00050 0.00050 1.67721 D63 2.15683 -0.00001 0.00000 -0.00047 -0.00047 2.15637 D64 -2.09264 -0.00004 0.00000 -0.00063 -0.00063 -2.09327 D65 -0.00003 -0.00001 0.00000 -0.00007 -0.00007 -0.00009 D66 -1.43377 0.00000 0.00000 0.00023 0.00023 -1.43354 D67 -2.46232 0.00000 0.00000 0.00019 0.00019 -2.46213 D68 -1.98220 -0.00001 0.00000 -0.00078 -0.00078 -1.98298 D69 0.05151 -0.00003 0.00000 -0.00094 -0.00094 0.05057 D70 2.14413 0.00000 0.00000 -0.00038 -0.00038 2.14374 D71 3.09885 0.00001 0.00000 0.00061 0.00061 3.09947 D72 2.07030 0.00000 0.00000 0.00057 0.00057 2.07087 D73 2.55042 0.00000 0.00000 -0.00040 -0.00040 2.55003 D74 -1.69905 -0.00002 0.00000 -0.00056 -0.00056 -1.69961 D75 0.39356 0.00001 0.00000 0.00000 0.00000 0.39357 D76 0.39361 0.00001 0.00000 -0.00001 -0.00001 0.39360 D77 0.00006 -0.00001 0.00000 -0.00010 -0.00010 -0.00004 D78 2.14429 0.00000 0.00000 -0.00043 -0.00043 2.14386 D79 2.55037 0.00000 0.00000 -0.00040 -0.00040 2.54997 D80 2.15682 -0.00001 0.00000 -0.00048 -0.00048 2.15634 D81 -1.98214 -0.00001 0.00000 -0.00081 -0.00081 -1.98294 D82 -1.69898 -0.00002 0.00000 -0.00058 -0.00058 -1.69957 D83 -2.09254 -0.00004 0.00000 -0.00067 -0.00067 -2.09320 D84 0.05169 -0.00003 0.00000 -0.00099 -0.00099 0.05070 D85 3.09884 0.00001 0.00000 0.00061 0.00061 3.09945 D86 2.70528 -0.00001 0.00000 0.00052 0.00052 2.70581 D87 -1.43367 0.00000 0.00000 0.00020 0.00020 -1.43347 D88 2.07028 0.00000 0.00000 0.00057 0.00057 2.07085 D89 1.67673 -0.00001 0.00000 0.00048 0.00048 1.67721 D90 -2.46223 0.00000 0.00000 0.00016 0.00016 -2.46207 D91 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D92 0.76035 0.00002 0.00000 0.00044 0.00044 0.76078 D93 -2.02505 0.00001 0.00000 0.00049 0.00049 -2.02457 D94 0.85367 -0.00001 0.00000 -0.00047 -0.00047 0.85321 D95 1.61405 0.00001 0.00000 -0.00008 -0.00008 1.61397 D96 -1.17135 0.00000 0.00000 -0.00003 -0.00003 -1.17138 D97 0.41220 0.00000 0.00000 -0.00060 -0.00060 0.41160 D98 1.17257 0.00002 0.00000 -0.00021 -0.00021 1.17237 D99 -1.61282 0.00001 0.00000 -0.00016 -0.00016 -1.61299 D100 -1.38935 0.00000 0.00000 0.00011 0.00011 -1.38924 D101 -0.62897 0.00002 0.00000 0.00049 0.00049 -0.62848 D102 2.86882 0.00001 0.00000 0.00054 0.00054 2.86936 D103 2.34561 -0.00009 0.00000 -0.00277 -0.00277 2.34283 D104 3.10598 -0.00007 0.00000 -0.00238 -0.00238 3.10360 D105 0.32058 -0.00008 0.00000 -0.00234 -0.00234 0.31825 D106 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D107 -0.76046 -0.00002 0.00000 -0.00041 -0.00041 -0.76087 D108 2.02494 -0.00001 0.00000 -0.00046 -0.00046 2.02448 D109 -0.41237 0.00000 0.00000 0.00085 0.00085 -0.41152 D110 -1.17285 -0.00002 0.00000 0.00040 0.00040 -1.17244 D111 1.61256 -0.00001 0.00000 0.00035 0.00035 1.61290 D112 -0.85382 0.00001 0.00000 0.00060 0.00060 -0.85322 D113 -1.61430 -0.00002 0.00000 0.00016 0.00016 -1.61414 D114 1.17110 -0.00001 0.00000 0.00010 0.00010 1.17121 D115 -2.34378 0.00006 0.00000 0.00199 0.00199 -2.34179 D116 -3.10426 0.00003 0.00000 0.00155 0.00155 -3.10271 D117 -0.31886 0.00005 0.00000 0.00149 0.00149 -0.31737 D118 1.39003 -0.00001 0.00000 -0.00005 -0.00005 1.38998 D119 0.62955 -0.00003 0.00000 -0.00049 -0.00049 0.62906 D120 -2.86823 -0.00002 0.00000 -0.00055 -0.00055 -2.86878 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002126 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-3.154344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980833 1.206603 -0.234882 2 6 0 1.406108 0.000349 0.308319 3 1 0 0.850704 1.278044 -1.298806 4 1 0 1.296536 2.125934 0.226471 5 1 0 1.776697 0.000400 1.318334 6 6 0 0.980940 -1.205922 -0.234785 7 1 0 1.295922 -2.125336 0.226979 8 1 0 0.851307 -1.277708 -1.298772 9 6 0 -0.981233 1.206283 0.234878 10 1 0 -0.851011 1.277761 1.298790 11 1 0 -1.297305 2.125513 -0.226420 12 6 0 -0.980553 -1.206236 0.234804 13 1 0 -1.295314 -2.125764 -0.226882 14 1 0 -0.850779 -1.277952 1.298780 15 6 0 -1.406169 -0.000112 -0.308280 16 1 0 -1.776950 -0.000192 -1.318223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389595 0.000000 3 H 1.074232 2.126930 0.000000 4 H 1.075956 2.129980 1.801153 0.000000 5 H 2.121510 1.075856 3.056021 2.437338 0.000000 6 C 2.412525 1.389539 2.705400 3.378405 2.121467 7 H 3.378522 2.130092 3.756226 4.251269 2.437407 8 H 2.705632 2.126964 2.555753 3.756244 3.056003 9 C 2.017518 2.675644 2.390257 2.456431 3.199095 10 H 2.390160 2.776221 3.105372 2.545824 2.921794 11 H 2.456498 3.480045 2.546008 2.633082 4.043744 12 C 3.144747 2.675332 3.446318 4.035908 3.198817 13 H 4.035540 3.479149 4.164172 5.000014 4.042959 14 H 3.446728 2.776438 4.021892 4.165002 2.922019 15 C 2.675692 2.879079 2.776382 3.480034 3.574424 16 H 3.199274 3.574563 2.922127 4.043860 4.424911 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074256 1.801130 0.000000 9 C 3.144748 4.035490 3.446810 0.000000 10 H 3.446241 4.164032 4.021895 1.074233 0.000000 11 H 4.035955 5.000011 4.165140 1.075956 1.801146 12 C 2.016920 2.455023 2.390120 2.412520 2.705382 13 H 2.455097 2.630683 2.544824 3.378522 3.756203 14 H 2.390022 2.544630 3.105540 2.705611 2.555713 15 C 2.675381 3.479134 2.776603 1.389597 2.126931 16 H 3.198996 4.043071 2.922356 2.121525 3.056024 11 12 13 14 15 11 H 0.000000 12 C 3.378404 0.000000 13 H 4.251277 1.075993 0.000000 14 H 3.756221 1.074258 1.801122 0.000000 15 C 2.129984 1.389541 2.130096 2.126964 0.000000 16 H 2.437358 2.121482 2.437428 3.056006 1.075854 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 -0.975560 -1.206303 -0.256715 2 6 0 -1.412650 0.000023 0.276862 3 1 0 -0.821740 -1.277771 -1.317472 4 1 0 -1.301625 -2.125580 0.197481 5 1 0 -1.805678 0.000038 1.278359 6 6 0 -0.975275 1.206222 -0.256624 7 1 0 -1.300329 2.125689 0.197997 8 1 0 -0.821927 1.277982 -1.317454 9 6 0 0.975539 -1.206301 0.256697 10 1 0 0.821604 -1.277752 1.317440 11 1 0 1.301673 -2.125585 -0.197434 12 6 0 0.975254 1.206218 0.256605 13 1 0 1.300387 2.125693 -0.197945 14 1 0 0.821789 1.277961 1.317422 15 6 0 1.412683 0.000022 -0.276848 16 1 0 1.805901 0.000036 -1.278268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913244 4.0387831 2.4732200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8102415205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619319931 A.U. after 13 cycles Convg = 0.4467D-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 0.000380594 -0.000213815 -0.000194279 2 6 -0.000202976 0.000093714 0.000106873 3 1 -0.000043736 0.000046340 -0.000034682 4 1 -0.000106006 0.000068806 0.000063425 5 1 -0.000001195 0.000002471 0.000002950 6 6 0.000269027 0.000059873 -0.000184299 7 1 -0.000029013 -0.000027186 0.000037214 8 1 -0.000053762 -0.000030342 -0.000019275 9 6 -0.000380726 -0.000214620 0.000196496 10 1 0.000039046 0.000046291 0.000034170 11 1 0.000108512 0.000069225 -0.000065717 12 6 -0.000269939 0.000060621 0.000187411 13 1 0.000032168 -0.000027507 -0.000039905 14 1 0.000049022 -0.000030181 0.000018495 15 6 0.000203513 0.000093834 -0.000104281 16 1 0.000005470 0.000002478 -0.000004596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380726 RMS 0.000134418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070034 RMS 0.000019339 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 --- -0.02346 0.00847 0.01437 0.01565 0.02486 Eigenvalues --- 0.02582 0.03232 0.03459 0.03582 0.04069 Eigenvalues --- 0.04258 0.04632 0.04641 0.04749 0.05747 Eigenvalues --- 0.06065 0.06099 0.06137 0.06443 0.06503 Eigenvalues --- 0.06992 0.07187 0.07276 0.07838 0.08084 Eigenvalues --- 0.08743 0.08923 0.12864 0.26142 0.26265 Eigenvalues --- 0.27790 0.27938 0.27971 0.28251 0.28596 Eigenvalues --- 0.29114 0.33014 0.34130 0.35097 0.36242 Eigenvalues --- 0.36482 0.36489 Eigenvectors required to have negative eigenvalues: R16 R4 R17 R20 R13 1 -0.32567 0.31259 -0.24315 -0.24305 0.21162 R6 R21 R18 R5 R12 1 0.21153 -0.17070 -0.17043 0.15616 0.15610 RFO step: Lambda0=4.125081177D-08 Lambda=-4.07852945D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047472 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62595 -0.00007 0.00000 -0.00045 -0.00045 2.62551 R2 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R3 2.03326 0.00004 0.00000 0.00005 0.00005 2.03331 R4 3.81256 0.00006 0.00000 0.00566 0.00566 3.81821 R5 4.51675 0.00004 0.00000 0.00420 0.00420 4.52095 R6 4.64211 0.00001 0.00000 0.00254 0.00254 4.64465 R7 5.05633 -0.00002 0.00000 0.00298 0.00298 5.05930 R8 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 R9 2.62585 0.00000 0.00000 -0.00044 -0.00044 2.62541 R10 5.05623 -0.00002 0.00000 0.00300 0.00300 5.05923 R11 5.05565 0.00000 0.00000 0.00332 0.00332 5.05897 R12 4.51693 0.00004 0.00000 0.00416 0.00416 4.52109 R13 4.64198 0.00001 0.00000 0.00257 0.00257 4.64455 R14 2.03333 0.00002 0.00000 0.00002 0.00002 2.03335 R15 2.03005 0.00001 0.00000 -0.00003 -0.00003 2.03002 R16 3.81143 0.00004 0.00000 0.00616 0.00616 3.81759 R17 4.63946 0.00002 0.00000 0.00376 0.00376 4.64322 R18 4.51649 0.00003 0.00000 0.00386 0.00386 4.52034 R19 5.05574 0.00000 0.00000 0.00330 0.00330 5.05904 R20 4.63932 0.00002 0.00000 0.00380 0.00380 4.64312 R21 4.51667 0.00003 0.00000 0.00381 0.00381 4.52049 R22 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R23 2.03326 0.00004 0.00000 0.00005 0.00005 2.03331 R24 2.62596 -0.00007 0.00000 -0.00045 -0.00045 2.62551 R25 2.03333 0.00002 0.00000 0.00002 0.00002 2.03335 R26 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03003 R27 2.62585 0.00000 0.00000 -0.00044 -0.00044 2.62541 R28 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 A1 2.07368 0.00003 0.00000 0.00086 0.00086 2.07455 A2 2.07634 0.00001 0.00000 0.00034 0.00033 2.07668 A3 1.58037 -0.00001 0.00000 -0.00041 -0.00041 1.57996 A4 2.22332 0.00000 0.00000 -0.00092 -0.00093 2.22239 A5 1.46284 0.00000 0.00000 -0.00046 -0.00046 1.46238 A6 1.98601 -0.00001 0.00000 0.00045 0.00044 1.98646 A7 2.14205 -0.00002 0.00000 -0.00102 -0.00102 2.14102 A8 1.43659 -0.00002 0.00000 -0.00075 -0.00075 1.43583 A9 1.46536 0.00000 0.00000 -0.00017 -0.00017 1.46519 A10 1.49503 -0.00004 0.00000 -0.00152 -0.00152 1.49351 A11 1.52179 -0.00004 0.00000 -0.00108 -0.00108 1.52071 A12 2.29010 -0.00005 0.00000 -0.00192 -0.00192 2.28818 A13 0.76105 0.00000 0.00000 -0.00045 -0.00045 0.76060 A14 0.85966 -0.00001 0.00000 -0.00052 -0.00052 0.85915 A15 0.85193 0.00000 0.00000 -0.00052 -0.00052 0.85141 A16 2.06276 0.00001 0.00000 -0.00007 -0.00007 2.06269 A17 2.10266 0.00000 0.00000 0.00056 0.00056 2.10322 A18 1.67874 0.00001 0.00000 0.00045 0.00045 1.67920 A19 2.06277 0.00000 0.00000 -0.00001 -0.00001 2.06277 A20 1.91038 0.00000 0.00000 -0.00044 -0.00044 1.90994 A21 1.91040 -0.00001 0.00000 -0.00035 -0.00035 1.91005 A22 1.67853 0.00000 0.00000 0.00058 0.00058 1.67912 A23 0.93545 -0.00001 0.00000 -0.00064 -0.00064 0.93481 A24 2.07656 0.00001 0.00000 0.00026 0.00026 2.07682 A25 2.07379 0.00002 0.00000 0.00087 0.00087 2.07465 A26 2.22393 -0.00001 0.00000 -0.00116 -0.00116 2.22277 A27 1.58067 -0.00001 0.00000 -0.00046 -0.00046 1.58021 A28 1.46307 -0.00001 0.00000 -0.00058 -0.00058 1.46249 A29 1.98589 0.00000 0.00000 0.00053 0.00053 1.98642 A30 1.52066 -0.00002 0.00000 -0.00053 -0.00053 1.52014 A31 1.49396 -0.00002 0.00000 -0.00110 -0.00110 1.49286 A32 2.28909 -0.00002 0.00000 -0.00147 -0.00147 2.28762 A33 1.43666 -0.00001 0.00000 -0.00107 -0.00107 1.43559 A34 2.14245 -0.00001 0.00000 -0.00141 -0.00141 2.14103 A35 1.46584 0.00000 0.00000 -0.00053 -0.00053 1.46531 A36 0.76131 0.00000 0.00000 -0.00053 -0.00053 0.76079 A37 0.85224 0.00000 0.00000 -0.00067 -0.00067 0.85157 A38 0.85977 0.00000 0.00000 -0.00054 -0.00054 0.85923 A39 0.85966 0.00000 0.00000 -0.00052 -0.00052 0.85915 A40 0.85194 0.00000 0.00000 -0.00052 -0.00052 0.85142 A41 1.46524 0.00000 0.00000 -0.00014 -0.00014 1.46510 A42 2.29019 -0.00005 0.00000 -0.00194 -0.00194 2.28826 A43 1.46288 0.00000 0.00000 -0.00047 -0.00047 1.46241 A44 0.76105 0.00000 0.00000 -0.00045 -0.00045 0.76061 A45 2.14191 -0.00001 0.00000 -0.00099 -0.00099 2.14092 A46 1.49513 -0.00004 0.00000 -0.00154 -0.00154 1.49358 A47 1.58043 -0.00001 0.00000 -0.00042 -0.00042 1.58001 A48 1.43646 -0.00002 0.00000 -0.00072 -0.00072 1.43574 A49 1.52185 -0.00004 0.00000 -0.00110 -0.00110 1.52076 A50 2.22338 0.00000 0.00000 -0.00094 -0.00094 2.22244 A51 1.98600 -0.00001 0.00000 0.00045 0.00045 1.98645 A52 2.07368 0.00003 0.00000 0.00086 0.00086 2.07454 A53 2.07635 0.00001 0.00000 0.00034 0.00034 2.07669 A54 0.85226 0.00000 0.00000 -0.00067 -0.00067 0.85158 A55 0.85977 0.00000 0.00000 -0.00054 -0.00054 0.85923 A56 2.28919 -0.00002 0.00000 -0.00149 -0.00149 2.28770 A57 1.46573 0.00000 0.00000 -0.00051 -0.00051 1.46522 A58 1.46311 -0.00001 0.00000 -0.00059 -0.00059 1.46252 A59 0.76132 0.00000 0.00000 -0.00053 -0.00053 0.76079 A60 1.52073 -0.00002 0.00000 -0.00054 -0.00054 1.52019 A61 1.43654 -0.00001 0.00000 -0.00104 -0.00104 1.43550 A62 2.22400 -0.00001 0.00000 -0.00118 -0.00118 2.22283 A63 1.49406 -0.00002 0.00000 -0.00112 -0.00112 1.49294 A64 2.14231 -0.00001 0.00000 -0.00138 -0.00138 2.14093 A65 1.58074 -0.00001 0.00000 -0.00048 -0.00048 1.58026 A66 1.98587 0.00000 0.00000 0.00054 0.00053 1.98641 A67 2.07656 0.00001 0.00000 0.00027 0.00026 2.07683 A68 2.07378 0.00002 0.00000 0.00087 0.00086 2.07465 A69 0.93543 -0.00001 0.00000 -0.00064 -0.00064 0.93480 A70 1.67849 0.00000 0.00000 0.00059 0.00059 1.67909 A71 1.91053 -0.00001 0.00000 -0.00048 -0.00048 1.91005 A72 1.67871 0.00001 0.00000 0.00046 0.00046 1.67917 A73 1.91055 -0.00001 0.00000 -0.00039 -0.00039 1.91016 A74 2.10265 0.00000 0.00000 0.00056 0.00056 2.10321 A75 2.06279 0.00001 0.00000 -0.00008 -0.00008 2.06271 A76 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06278 D1 2.86945 0.00001 0.00000 0.00080 0.00080 2.87025 D2 -0.62850 0.00003 0.00000 0.00229 0.00229 -0.62620 D3 -1.38932 0.00001 0.00000 0.00066 0.00066 -1.38867 D4 0.31831 -0.00005 0.00000 -0.00233 -0.00233 0.31598 D5 3.10355 -0.00003 0.00000 -0.00084 -0.00084 3.10271 D6 2.34273 -0.00005 0.00000 -0.00247 -0.00248 2.34025 D7 -1.17117 0.00000 0.00000 -0.00035 -0.00035 -1.17152 D8 1.61407 0.00002 0.00000 0.00114 0.00114 1.61521 D9 0.85324 0.00000 0.00000 -0.00050 -0.00050 0.85275 D10 -1.61277 0.00000 0.00000 -0.00020 -0.00020 -1.61296 D11 1.17247 0.00003 0.00000 0.00129 0.00129 1.17377 D12 0.41165 0.00000 0.00000 -0.00034 -0.00034 0.41131 D13 -2.02436 0.00000 0.00000 0.00016 0.00016 -2.02420 D14 0.76087 0.00003 0.00000 0.00165 0.00165 0.76252 D15 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D16 -0.39359 -0.00001 0.00000 -0.00044 -0.00044 -0.39403 D17 -0.00009 -0.00001 0.00000 -0.00003 -0.00003 -0.00012 D18 -2.14390 0.00000 0.00000 -0.00013 -0.00013 -2.14403 D19 1.69960 0.00001 0.00000 0.00056 0.00056 1.70016 D20 2.09310 0.00002 0.00000 0.00097 0.00097 2.09407 D21 -0.05071 0.00002 0.00000 0.00087 0.00087 -0.04984 D22 -2.54990 -0.00001 0.00000 0.00040 0.00040 -2.54949 D23 -2.15640 0.00000 0.00000 0.00081 0.00081 -2.15559 D24 1.98298 0.00000 0.00000 0.00071 0.00071 1.98369 D25 -2.07066 0.00000 0.00000 -0.00040 -0.00040 -2.07106 D26 -1.67716 0.00000 0.00000 0.00001 0.00001 -1.67715 D27 2.46222 0.00001 0.00000 -0.00010 -0.00010 2.46213 D28 -3.09909 -0.00001 0.00000 -0.00028 -0.00028 -3.09936 D29 -2.70559 -0.00001 0.00000 0.00013 0.00013 -2.70546 D30 1.43379 0.00000 0.00000 0.00003 0.00003 1.43382 D31 -3.10266 0.00000 0.00000 0.00045 0.00045 -3.10220 D32 0.62909 -0.00004 0.00000 -0.00274 -0.00274 0.62635 D33 -1.17255 -0.00003 0.00000 -0.00110 -0.00110 -1.17366 D34 -1.61424 -0.00003 0.00000 -0.00106 -0.00107 -1.61530 D35 -0.76096 -0.00002 0.00000 -0.00160 -0.00160 -0.76256 D36 -0.31742 0.00003 0.00000 0.00193 0.00193 -0.31549 D37 -2.86886 -0.00002 0.00000 -0.00126 -0.00126 -2.87012 D38 1.61268 0.00000 0.00000 0.00038 0.00038 1.61306 D39 1.17100 0.00000 0.00000 0.00041 0.00041 1.17141 D40 2.02428 0.00000 0.00000 -0.00012 -0.00012 2.02415 D41 -2.34167 0.00003 0.00000 0.00208 0.00208 -2.33960 D42 1.39007 -0.00001 0.00000 -0.00111 -0.00112 1.38895 D43 -0.41157 0.00000 0.00000 0.00052 0.00052 -0.41105 D44 -0.85326 0.00000 0.00000 0.00056 0.00056 -0.85270 D45 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D46 2.46229 0.00001 0.00000 -0.00012 -0.00012 2.46217 D47 1.43386 0.00000 0.00000 0.00000 0.00000 1.43386 D48 -0.05058 0.00002 0.00000 0.00082 0.00082 -0.04975 D49 1.98302 0.00000 0.00000 0.00069 0.00069 1.98371 D50 -2.14378 0.00000 0.00000 -0.00017 -0.00017 -2.14394 D51 -1.67716 0.00001 0.00000 0.00000 0.00000 -1.67716 D52 -2.70558 -0.00001 0.00000 0.00012 0.00012 -2.70546 D53 2.09316 0.00002 0.00000 0.00095 0.00095 2.09411 D54 -2.15643 0.00000 0.00000 0.00081 0.00081 -2.15562 D55 -0.00004 -0.00001 0.00000 -0.00005 -0.00005 -0.00008 D56 -2.07068 0.00000 0.00000 -0.00040 -0.00040 -2.07108 D57 -3.09910 -0.00001 0.00000 -0.00028 -0.00028 -3.09938 D58 1.69964 0.00001 0.00000 0.00054 0.00054 1.70019 D59 -2.54995 -0.00001 0.00000 0.00041 0.00041 -2.54954 D60 -0.39356 -0.00001 0.00000 -0.00045 -0.00045 -0.39401 D61 2.70581 -0.00001 0.00000 -0.00019 -0.00019 2.70562 D62 1.67721 -0.00001 0.00000 -0.00004 -0.00004 1.67718 D63 2.15637 -0.00002 0.00000 -0.00090 -0.00090 2.15547 D64 -2.09327 -0.00003 0.00000 -0.00111 -0.00111 -2.09438 D65 -0.00009 -0.00001 0.00000 -0.00003 -0.00003 -0.00012 D66 -1.43354 0.00000 0.00000 -0.00017 -0.00017 -1.43371 D67 -2.46213 0.00000 0.00000 -0.00002 -0.00002 -2.46215 D68 -1.98298 -0.00001 0.00000 -0.00088 -0.00088 -1.98386 D69 0.05057 -0.00002 0.00000 -0.00109 -0.00109 0.04947 D70 2.14374 0.00000 0.00000 -0.00001 -0.00001 2.14374 D71 3.09947 0.00000 0.00000 0.00029 0.00029 3.09975 D72 2.07087 0.00000 0.00000 0.00044 0.00044 2.07131 D73 2.55003 0.00000 0.00000 -0.00042 -0.00042 2.54961 D74 -1.69961 -0.00002 0.00000 -0.00063 -0.00063 -1.70024 D75 0.39357 0.00000 0.00000 0.00045 0.00045 0.39402 D76 0.39360 0.00000 0.00000 0.00044 0.00044 0.39404 D77 -0.00004 -0.00001 0.00000 -0.00005 -0.00005 -0.00008 D78 2.14386 0.00000 0.00000 -0.00004 -0.00004 2.14382 D79 2.54997 0.00000 0.00000 -0.00041 -0.00041 2.54956 D80 2.15634 -0.00001 0.00000 -0.00090 -0.00090 2.15544 D81 -1.98294 -0.00001 0.00000 -0.00090 -0.00090 -1.98384 D82 -1.69957 -0.00002 0.00000 -0.00065 -0.00065 -1.70022 D83 -2.09320 -0.00003 0.00000 -0.00114 -0.00114 -2.09434 D84 0.05070 -0.00002 0.00000 -0.00113 -0.00113 0.04956 D85 3.09945 0.00000 0.00000 0.00029 0.00029 3.09973 D86 2.70581 -0.00001 0.00000 -0.00020 -0.00020 2.70561 D87 -1.43347 0.00000 0.00000 -0.00020 -0.00020 -1.43367 D88 2.07085 0.00000 0.00000 0.00044 0.00044 2.07129 D89 1.67721 -0.00001 0.00000 -0.00005 -0.00005 1.67716 D90 -2.46207 0.00000 0.00000 -0.00004 -0.00004 -2.46211 D91 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D92 0.76078 0.00003 0.00000 0.00168 0.00168 0.76246 D93 -2.02457 0.00001 0.00000 0.00022 0.00022 -2.02435 D94 0.85321 0.00000 0.00000 -0.00048 -0.00048 0.85272 D95 1.61397 0.00002 0.00000 0.00117 0.00117 1.61514 D96 -1.17138 0.00000 0.00000 -0.00029 -0.00029 -1.17167 D97 0.41160 0.00000 0.00000 -0.00033 -0.00033 0.41127 D98 1.17237 0.00003 0.00000 0.00132 0.00132 1.17369 D99 -1.61299 0.00001 0.00000 -0.00013 -0.00013 -1.61312 D100 -1.38924 0.00001 0.00000 0.00064 0.00064 -1.38860 D101 -0.62848 0.00003 0.00000 0.00229 0.00229 -0.62618 D102 2.86936 0.00001 0.00000 0.00084 0.00084 2.87020 D103 2.34283 -0.00005 0.00000 -0.00249 -0.00249 2.34034 D104 3.10360 -0.00003 0.00000 -0.00084 -0.00084 3.10276 D105 0.31825 -0.00005 0.00000 -0.00230 -0.00230 0.31595 D106 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D107 -0.76087 -0.00003 0.00000 -0.00163 -0.00163 -0.76250 D108 2.02448 0.00000 0.00000 -0.00018 -0.00018 2.02429 D109 -0.41152 0.00000 0.00000 0.00051 0.00051 -0.41101 D110 -1.17244 -0.00003 0.00000 -0.00113 -0.00113 -1.17357 D111 1.61290 0.00000 0.00000 0.00031 0.00031 1.61322 D112 -0.85322 0.00000 0.00000 0.00055 0.00055 -0.85267 D113 -1.61414 -0.00003 0.00000 -0.00109 -0.00109 -1.61524 D114 1.17121 -0.00001 0.00000 0.00035 0.00035 1.17156 D115 -2.34179 0.00003 0.00000 0.00210 0.00210 -2.33969 D116 -3.10271 0.00000 0.00000 0.00046 0.00046 -3.10225 D117 -0.31737 0.00003 0.00000 0.00191 0.00191 -0.31546 D118 1.38998 -0.00001 0.00000 -0.00110 -0.00110 1.38888 D119 0.62906 -0.00004 0.00000 -0.00274 -0.00274 0.62632 D120 -2.86878 -0.00002 0.00000 -0.00130 -0.00130 -2.87007 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002956 0.001800 NO RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-2.018873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982238 1.206551 -0.235420 2 6 0 1.406525 0.000349 0.308067 3 1 0 0.851337 1.278470 -1.299224 4 1 0 1.296559 2.125952 0.226797 5 1 0 1.776951 0.000482 1.318150 6 6 0 0.982495 -1.205951 -0.235266 7 1 0 1.296538 -2.125327 0.227240 8 1 0 0.851703 -1.278163 -1.299069 9 6 0 -0.982645 1.206231 0.235423 10 1 0 -0.851680 1.278182 1.299217 11 1 0 -1.297321 2.125533 -0.226749 12 6 0 -0.982117 -1.206264 0.235293 13 1 0 -1.295919 -2.125756 -0.227146 14 1 0 -0.851209 -1.278402 1.299087 15 6 0 -1.406580 -0.000111 -0.308032 16 1 0 -1.777142 -0.000110 -1.318064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389359 0.000000 3 H 1.074237 2.127254 0.000000 4 H 1.075984 2.129996 1.801441 0.000000 5 H 2.121262 1.075865 3.056249 2.437099 0.000000 6 C 2.412502 1.389306 2.705837 3.378420 2.121260 7 H 3.378498 2.130054 3.756877 4.251279 2.437201 8 H 2.705955 2.127276 2.556633 3.756882 3.056281 9 C 2.020510 2.677230 2.392457 2.457791 3.200234 10 H 2.392383 2.777539 3.106793 2.546317 2.922768 11 H 2.457843 3.480404 2.546458 2.633233 4.043971 12 C 3.146735 2.677092 3.448216 4.036843 3.200198 13 H 4.036625 3.479939 4.165190 5.000403 4.043681 14 H 3.448367 2.777533 4.023366 4.165614 2.922864 15 C 2.677267 2.879780 2.777664 3.480395 3.574819 16 H 3.200364 3.574917 2.923016 4.044054 4.425065 6 7 8 9 10 6 C 0.000000 7 H 1.076005 0.000000 8 H 1.074243 1.801439 0.000000 9 C 3.146736 4.036585 3.448436 0.000000 10 H 3.448152 4.165075 4.023370 1.074238 0.000000 11 H 4.036882 5.000402 4.165731 1.075983 1.801436 12 C 2.020179 2.457033 2.392139 2.412495 2.705813 13 H 2.457087 2.631977 2.545527 3.378497 3.756851 14 H 2.392062 2.545380 3.106497 2.705930 2.556584 15 C 2.677130 3.479929 2.777663 1.389361 2.127251 16 H 3.200328 4.043763 2.923116 2.121274 3.056251 11 12 13 14 15 11 H 0.000000 12 C 3.378418 0.000000 13 H 4.251289 1.076005 0.000000 14 H 3.756856 1.074244 1.801434 0.000000 15 C 2.130002 1.389308 2.130060 2.127274 0.000000 16 H 2.437120 2.121271 2.437221 3.056282 1.075863 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 -0.977089 -1.206272 -0.256753 2 6 0 -1.412911 0.000000 0.277369 3 1 0 -0.823078 -1.278217 -1.317456 4 1 0 -1.301541 -2.125621 0.198516 5 1 0 -1.805231 -0.000069 1.279152 6 6 0 -0.976965 1.206230 -0.256608 7 1 0 -1.300853 2.125658 0.198952 8 1 0 -0.823040 1.278416 -1.317313 9 6 0 0.977082 -1.206262 0.256740 10 1 0 0.822985 -1.278188 1.317432 11 1 0 1.301595 -2.125617 -0.198472 12 6 0 0.976941 1.206233 0.256595 13 1 0 1.300879 2.125672 -0.198906 14 1 0 0.822925 1.278397 1.317289 15 6 0 1.412936 0.000009 -0.277361 16 1 0 1.805392 -0.000056 -1.279089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906842 4.0327365 2.4710583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7458246280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619322148 A.U. after 10 cycles Convg = 0.3543D-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 0.000082431 -0.000073388 -0.000041055 2 6 -0.000147085 0.000053015 0.000056489 3 1 -0.000043269 0.000008657 -0.000002939 4 1 -0.000047957 0.000028604 0.000006438 5 1 -0.000013746 -0.000003516 -0.000001046 6 6 0.000036587 -0.000010084 -0.000048842 7 1 -0.000008376 -0.000004594 -0.000008778 8 1 -0.000029877 0.000001282 -0.000001182 9 6 -0.000082833 -0.000073840 0.000042888 10 1 0.000039690 0.000008892 0.000002721 11 1 0.000050128 0.000028698 -0.000008419 12 6 -0.000036956 -0.000009603 0.000050940 13 1 0.000010700 -0.000004696 0.000006694 14 1 0.000026010 0.000001079 0.000000911 15 6 0.000148142 0.000052919 -0.000054605 16 1 0.000016411 -0.000003424 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148142 RMS 0.000046515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030832 RMS 0.000008274 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02344 0.00827 0.01438 0.01546 0.02489 Eigenvalues --- 0.02582 0.03231 0.03459 0.03582 0.04075 Eigenvalues --- 0.04201 0.04622 0.04645 0.04736 0.05739 Eigenvalues --- 0.06060 0.06094 0.06132 0.06438 0.06499 Eigenvalues --- 0.06988 0.07188 0.07283 0.07837 0.08086 Eigenvalues --- 0.08746 0.08916 0.12798 0.26157 0.26281 Eigenvalues --- 0.27800 0.27956 0.27985 0.28267 0.28610 Eigenvalues --- 0.29129 0.33018 0.34138 0.35103 0.36254 Eigenvalues --- 0.36482 0.36490 Eigenvectors required to have negative eigenvalues: R16 R4 R17 R20 R13 1 -0.32033 0.31874 -0.23793 -0.23786 0.21912 R6 R21 R18 R5 R12 1 0.21907 -0.16746 -0.16726 0.16157 0.16155 RFO step: Lambda0=4.650648030D-09 Lambda=-2.52101357D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007855 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 -0.00003 0.00000 -0.00010 -0.00010 2.62541 R2 2.03001 0.00001 0.00000 0.00000 0.00000 2.03002 R3 2.03331 0.00002 0.00000 0.00002 0.00002 2.03334 R4 3.81821 0.00000 0.00000 0.00039 0.00039 3.81860 R5 4.52095 -0.00001 0.00000 0.00022 0.00022 4.52117 R6 4.64465 -0.00001 0.00000 -0.00003 -0.00003 4.64462 R7 5.05930 -0.00003 0.00000 -0.00017 -0.00017 5.05913 R8 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R9 2.62541 0.00001 0.00000 -0.00007 -0.00007 2.62534 R10 5.05923 -0.00003 0.00000 -0.00016 -0.00016 5.05907 R11 5.05897 -0.00002 0.00000 -0.00002 -0.00002 5.05895 R12 4.52109 -0.00001 0.00000 0.00020 0.00020 4.52129 R13 4.64455 -0.00001 0.00000 -0.00002 -0.00002 4.64453 R14 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R15 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 3.81759 0.00000 0.00000 0.00063 0.00063 3.81821 R17 4.64322 -0.00001 0.00000 0.00036 0.00036 4.64358 R18 4.52034 0.00000 0.00000 0.00035 0.00035 4.52069 R19 5.05904 -0.00002 0.00000 -0.00003 -0.00003 5.05901 R20 4.64312 -0.00001 0.00000 0.00038 0.00038 4.64350 R21 4.52049 0.00000 0.00000 0.00032 0.00032 4.52081 R22 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R23 2.03331 0.00002 0.00000 0.00002 0.00002 2.03334 R24 2.62551 -0.00003 0.00000 -0.00010 -0.00010 2.62542 R25 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R26 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R27 2.62541 0.00001 0.00000 -0.00007 -0.00007 2.62534 R28 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 A1 2.07455 0.00001 0.00000 0.00018 0.00018 2.07472 A2 2.07668 0.00001 0.00000 0.00009 0.00009 2.07677 A3 1.57996 -0.00001 0.00000 -0.00021 -0.00021 1.57975 A4 2.22239 0.00000 0.00000 -0.00019 -0.00019 2.22221 A5 1.46238 0.00000 0.00000 -0.00015 -0.00015 1.46223 A6 1.98646 0.00000 0.00000 0.00004 0.00004 1.98650 A7 2.14102 0.00000 0.00000 -0.00011 -0.00011 2.14091 A8 1.43583 -0.00001 0.00000 -0.00011 -0.00011 1.43573 A9 1.46519 0.00000 0.00000 -0.00011 -0.00011 1.46508 A10 1.49351 -0.00001 0.00000 -0.00021 -0.00021 1.49330 A11 1.52071 -0.00002 0.00000 -0.00024 -0.00024 1.52047 A12 2.28818 -0.00001 0.00000 -0.00020 -0.00020 2.28798 A13 0.76060 0.00000 0.00000 0.00000 0.00000 0.76061 A14 0.85915 0.00000 0.00000 0.00003 0.00003 0.85918 A15 0.85141 0.00000 0.00000 0.00003 0.00003 0.85144 A16 2.06269 0.00000 0.00000 0.00005 0.00005 2.06274 A17 2.10322 0.00001 0.00000 0.00006 0.00006 2.10328 A18 1.67920 0.00001 0.00000 0.00016 0.00016 1.67935 A19 2.06277 0.00000 0.00000 0.00002 0.00002 2.06279 A20 1.90994 0.00000 0.00000 -0.00009 -0.00009 1.90985 A21 1.91005 -0.00001 0.00000 -0.00010 -0.00010 1.90996 A22 1.67912 0.00001 0.00000 0.00020 0.00020 1.67932 A23 0.93481 0.00000 0.00000 0.00000 0.00000 0.93481 A24 2.07682 0.00001 0.00000 0.00006 0.00006 2.07689 A25 2.07465 0.00000 0.00000 0.00016 0.00016 2.07481 A26 2.22277 -0.00001 0.00000 -0.00029 -0.00029 2.22248 A27 1.58021 -0.00001 0.00000 -0.00025 -0.00025 1.57996 A28 1.46249 -0.00001 0.00000 -0.00021 -0.00021 1.46229 A29 1.98642 0.00000 0.00000 0.00007 0.00007 1.98649 A30 1.52014 0.00000 0.00000 -0.00008 -0.00008 1.52005 A31 1.49286 0.00000 0.00000 -0.00009 -0.00009 1.49277 A32 2.28762 0.00000 0.00000 -0.00009 -0.00009 2.28753 A33 1.43559 0.00000 0.00000 -0.00012 -0.00012 1.43548 A34 2.14103 0.00000 0.00000 -0.00017 -0.00017 2.14087 A35 1.46531 0.00000 0.00000 -0.00016 -0.00016 1.46515 A36 0.76079 0.00000 0.00000 -0.00004 -0.00004 0.76074 A37 0.85157 0.00001 0.00000 -0.00002 -0.00002 0.85155 A38 0.85923 0.00000 0.00000 0.00001 0.00001 0.85924 A39 0.85915 0.00000 0.00000 0.00003 0.00003 0.85918 A40 0.85142 0.00000 0.00000 0.00003 0.00003 0.85145 A41 1.46510 0.00000 0.00000 -0.00010 -0.00010 1.46500 A42 2.28826 -0.00001 0.00000 -0.00021 -0.00021 2.28804 A43 1.46241 0.00000 0.00000 -0.00016 -0.00016 1.46225 A44 0.76061 0.00001 0.00000 0.00000 0.00000 0.76061 A45 2.14092 0.00000 0.00000 -0.00010 -0.00010 2.14083 A46 1.49358 -0.00001 0.00000 -0.00022 -0.00022 1.49336 A47 1.58001 -0.00001 0.00000 -0.00022 -0.00022 1.57979 A48 1.43574 -0.00001 0.00000 -0.00009 -0.00009 1.43565 A49 1.52076 -0.00002 0.00000 -0.00024 -0.00024 1.52051 A50 2.22244 0.00000 0.00000 -0.00020 -0.00020 2.22225 A51 1.98645 0.00000 0.00000 0.00004 0.00004 1.98649 A52 2.07454 0.00001 0.00000 0.00018 0.00018 2.07472 A53 2.07669 0.00001 0.00000 0.00009 0.00009 2.07678 A54 0.85158 0.00001 0.00000 -0.00002 -0.00002 0.85156 A55 0.85923 0.00000 0.00000 0.00001 0.00001 0.85924 A56 2.28770 0.00000 0.00000 -0.00010 -0.00010 2.28760 A57 1.46522 0.00000 0.00000 -0.00015 -0.00015 1.46507 A58 1.46252 -0.00001 0.00000 -0.00021 -0.00021 1.46231 A59 0.76079 0.00000 0.00000 -0.00004 -0.00004 0.76074 A60 1.52019 -0.00001 0.00000 -0.00009 -0.00009 1.52010 A61 1.43550 0.00000 0.00000 -0.00010 -0.00010 1.43540 A62 2.22283 -0.00001 0.00000 -0.00030 -0.00030 2.22253 A63 1.49294 0.00000 0.00000 -0.00010 -0.00010 1.49284 A64 2.14093 0.00000 0.00000 -0.00015 -0.00015 2.14077 A65 1.58026 -0.00001 0.00000 -0.00026 -0.00026 1.58000 A66 1.98641 0.00000 0.00000 0.00007 0.00007 1.98648 A67 2.07683 0.00001 0.00000 0.00006 0.00006 2.07689 A68 2.07465 0.00000 0.00000 0.00016 0.00016 2.07481 A69 0.93480 0.00000 0.00000 0.00000 0.00000 0.93480 A70 1.67909 0.00001 0.00000 0.00021 0.00021 1.67930 A71 1.91005 0.00000 0.00000 -0.00011 -0.00011 1.90995 A72 1.67917 0.00001 0.00000 0.00016 0.00016 1.67933 A73 1.91016 -0.00001 0.00000 -0.00011 -0.00011 1.91005 A74 2.10321 0.00001 0.00000 0.00006 0.00006 2.10327 A75 2.06271 0.00000 0.00000 0.00004 0.00004 2.06275 A76 2.06278 0.00000 0.00000 0.00002 0.00002 2.06280 D1 2.87025 0.00001 0.00000 0.00025 0.00025 2.87050 D2 -0.62620 0.00002 0.00000 0.00065 0.00065 -0.62555 D3 -1.38867 0.00001 0.00000 0.00025 0.00025 -1.38841 D4 0.31598 -0.00001 0.00000 -0.00032 -0.00032 0.31566 D5 3.10271 0.00000 0.00000 0.00008 0.00008 3.10279 D6 2.34025 -0.00001 0.00000 -0.00032 -0.00032 2.33993 D7 -1.17152 0.00000 0.00000 0.00004 0.00004 -1.17148 D8 1.61521 0.00001 0.00000 0.00044 0.00044 1.61565 D9 0.85275 0.00000 0.00000 0.00005 0.00005 0.85279 D10 -1.61296 0.00000 0.00000 0.00011 0.00011 -1.61285 D11 1.17377 0.00001 0.00000 0.00052 0.00051 1.17428 D12 0.41131 0.00000 0.00000 0.00012 0.00012 0.41142 D13 -2.02420 0.00000 0.00000 -0.00001 -0.00001 -2.02421 D14 0.76252 0.00001 0.00000 0.00039 0.00039 0.76292 D15 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D16 -0.39403 -0.00001 0.00000 -0.00015 -0.00015 -0.39418 D17 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D18 -2.14403 0.00000 0.00000 -0.00008 -0.00008 -2.14411 D19 1.70016 0.00000 0.00000 0.00008 0.00008 1.70024 D20 2.09407 0.00001 0.00000 0.00024 0.00024 2.09430 D21 -0.04984 0.00001 0.00000 0.00015 0.00015 -0.04969 D22 -2.54949 -0.00001 0.00000 -0.00004 -0.00004 -2.54953 D23 -2.15559 -0.00001 0.00000 0.00012 0.00012 -2.15547 D24 1.98369 0.00000 0.00000 0.00003 0.00003 1.98372 D25 -2.07106 0.00000 0.00000 0.00001 0.00001 -2.07105 D26 -1.67715 0.00000 0.00000 0.00016 0.00016 -1.67699 D27 2.46213 0.00000 0.00000 0.00007 0.00007 2.46220 D28 -3.09936 -0.00001 0.00000 0.00004 0.00004 -3.09933 D29 -2.70546 0.00000 0.00000 0.00019 0.00019 -2.70527 D30 1.43382 0.00000 0.00000 0.00010 0.00010 1.43393 D31 -3.10220 -0.00001 0.00000 -0.00015 -0.00015 -3.10235 D32 0.62635 -0.00002 0.00000 -0.00071 -0.00071 0.62564 D33 -1.17366 -0.00001 0.00000 -0.00047 -0.00047 -1.17412 D34 -1.61530 -0.00001 0.00000 -0.00040 -0.00040 -1.61570 D35 -0.76256 -0.00001 0.00000 -0.00037 -0.00037 -0.76294 D36 -0.31549 0.00000 0.00000 0.00025 0.00025 -0.31523 D37 -2.87012 -0.00001 0.00000 -0.00031 -0.00031 -2.87043 D38 1.61306 0.00000 0.00000 -0.00006 -0.00006 1.61300 D39 1.17141 0.00000 0.00000 0.00001 0.00001 1.17142 D40 2.02415 0.00000 0.00000 0.00003 0.00003 2.02418 D41 -2.33960 0.00000 0.00000 0.00022 0.00022 -2.33938 D42 1.38895 -0.00001 0.00000 -0.00034 -0.00034 1.38861 D43 -0.41105 0.00000 0.00000 -0.00010 -0.00010 -0.41114 D44 -0.85270 0.00000 0.00000 -0.00003 -0.00003 -0.85272 D45 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D46 2.46217 0.00000 0.00000 0.00007 0.00007 2.46224 D47 1.43386 0.00000 0.00000 0.00010 0.00010 1.43397 D48 -0.04975 0.00001 0.00000 0.00014 0.00014 -0.04961 D49 1.98371 0.00000 0.00000 0.00003 0.00003 1.98374 D50 -2.14394 0.00000 0.00000 -0.00009 -0.00009 -2.14403 D51 -1.67716 0.00000 0.00000 0.00017 0.00017 -1.67699 D52 -2.70546 0.00000 0.00000 0.00020 0.00020 -2.70526 D53 2.09411 0.00001 0.00000 0.00024 0.00024 2.09435 D54 -2.15562 -0.00001 0.00000 0.00013 0.00013 -2.15549 D55 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00008 D56 -2.07108 0.00000 0.00000 0.00001 0.00001 -2.07107 D57 -3.09938 0.00000 0.00000 0.00004 0.00004 -3.09934 D58 1.70019 0.00000 0.00000 0.00008 0.00008 1.70027 D59 -2.54954 -0.00001 0.00000 -0.00003 -0.00003 -2.54956 D60 -0.39401 0.00000 0.00000 -0.00015 -0.00015 -0.39415 D61 2.70562 -0.00001 0.00000 -0.00021 -0.00021 2.70540 D62 1.67718 0.00000 0.00000 -0.00016 -0.00016 1.67702 D63 2.15547 0.00000 0.00000 -0.00016 -0.00016 2.15531 D64 -2.09438 0.00000 0.00000 -0.00022 -0.00022 -2.09461 D65 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D66 -1.43371 0.00000 0.00000 -0.00012 -0.00012 -1.43383 D67 -2.46215 0.00000 0.00000 -0.00006 -0.00006 -2.46222 D68 -1.98386 0.00000 0.00000 -0.00006 -0.00006 -1.98392 D69 0.04947 0.00000 0.00000 -0.00013 -0.00013 0.04935 D70 2.14374 0.00000 0.00000 0.00010 0.00010 2.14384 D71 3.09975 0.00000 0.00000 -0.00007 -0.00007 3.09968 D72 2.07131 0.00000 0.00000 -0.00002 -0.00002 2.07130 D73 2.54961 0.00000 0.00000 -0.00002 -0.00002 2.54959 D74 -1.70024 0.00000 0.00000 -0.00008 -0.00008 -1.70033 D75 0.39402 0.00000 0.00000 0.00015 0.00015 0.39416 D76 0.39404 0.00000 0.00000 0.00015 0.00015 0.39418 D77 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00008 D78 2.14382 0.00000 0.00000 0.00009 0.00009 2.14391 D79 2.54956 0.00000 0.00000 -0.00001 -0.00001 2.54955 D80 2.15544 0.00000 0.00000 -0.00015 -0.00015 2.15529 D81 -1.98384 0.00000 0.00000 -0.00006 -0.00006 -1.98390 D82 -1.70022 0.00000 0.00000 -0.00008 -0.00008 -1.70030 D83 -2.09434 0.00000 0.00000 -0.00022 -0.00022 -2.09456 D84 0.04956 0.00000 0.00000 -0.00014 -0.00014 0.04943 D85 3.09973 0.00000 0.00000 -0.00007 -0.00007 3.09967 D86 2.70561 -0.00001 0.00000 -0.00021 -0.00021 2.70540 D87 -1.43367 0.00000 0.00000 -0.00012 -0.00012 -1.43379 D88 2.07129 0.00000 0.00000 -0.00001 -0.00001 2.07128 D89 1.67716 0.00000 0.00000 -0.00015 -0.00015 1.67701 D90 -2.46211 0.00000 0.00000 -0.00007 -0.00007 -2.46218 D91 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D92 0.76246 0.00001 0.00000 0.00040 0.00040 0.76286 D93 -2.02435 0.00000 0.00000 0.00001 0.00001 -2.02434 D94 0.85272 0.00000 0.00000 0.00005 0.00005 0.85277 D95 1.61514 0.00001 0.00000 0.00045 0.00045 1.61559 D96 -1.17167 0.00000 0.00000 0.00006 0.00006 -1.17161 D97 0.41127 0.00000 0.00000 0.00012 0.00012 0.41139 D98 1.17369 0.00001 0.00000 0.00052 0.00052 1.17421 D99 -1.61312 0.00000 0.00000 0.00014 0.00014 -1.61298 D100 -1.38860 0.00001 0.00000 0.00024 0.00024 -1.38836 D101 -0.62618 0.00002 0.00000 0.00064 0.00064 -0.62554 D102 2.87020 0.00001 0.00000 0.00026 0.00026 2.87045 D103 2.34034 -0.00002 0.00000 -0.00033 -0.00033 2.34001 D104 3.10276 0.00000 0.00000 0.00007 0.00007 3.10283 D105 0.31595 -0.00001 0.00000 -0.00032 -0.00032 0.31563 D106 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D107 -0.76250 -0.00001 0.00000 -0.00038 -0.00038 -0.76288 D108 2.02429 0.00000 0.00000 0.00001 0.00001 2.02431 D109 -0.41101 0.00000 0.00000 -0.00010 -0.00010 -0.41111 D110 -1.17357 -0.00001 0.00000 -0.00047 -0.00047 -1.17405 D111 1.61322 0.00000 0.00000 -0.00008 -0.00008 1.61314 D112 -0.85267 0.00000 0.00000 -0.00003 -0.00003 -0.85270 D113 -1.61524 -0.00002 0.00000 -0.00040 -0.00040 -1.61564 D114 1.17156 0.00000 0.00000 -0.00001 -0.00001 1.17155 D115 -2.33969 0.00000 0.00000 0.00024 0.00024 -2.33945 D116 -3.10225 -0.00001 0.00000 -0.00014 -0.00014 -3.10239 D117 -0.31546 0.00000 0.00000 0.00025 0.00025 -0.31520 D118 1.38888 -0.00001 0.00000 -0.00033 -0.00033 1.38855 D119 0.62632 -0.00002 0.00000 -0.00070 -0.00070 0.62562 D120 -2.87007 -0.00001 0.00000 -0.00031 -0.00031 -2.87038 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.237382D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3924 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4578 -DE/DX = 0.0 ! ! R7 R(1,15) 2.6773 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6772 -DE/DX = 0.0 ! ! R11 R(2,12) 2.6771 -DE/DX = 0.0 ! ! R12 R(3,9) 2.3925 -DE/DX = 0.0 ! ! R13 R(4,9) 2.4578 -DE/DX = 0.0 ! ! R14 R(6,7) 1.076 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,12) 2.0202 -DE/DX = 0.0 ! ! R17 R(6,13) 2.4571 -DE/DX = 0.0 ! ! R18 R(6,14) 2.3921 -DE/DX = 0.0 ! ! R19 R(6,15) 2.6771 -DE/DX = 0.0 ! ! R20 R(7,12) 2.457 -DE/DX = 0.0 ! ! R21 R(8,12) 2.3921 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R23 R(9,11) 1.076 -DE/DX = 0.0 ! ! R24 R(9,15) 1.3894 -DE/DX = 0.0 ! ! R25 R(12,13) 1.076 -DE/DX = 0.0 ! ! R26 R(12,14) 1.0742 -DE/DX = 0.0 ! ! R27 R(12,15) 1.3893 -DE/DX = 0.0 ! ! R28 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8628 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.985 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.5249 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.3339 -DE/DX = 0.0 ! ! A5 A(2,1,15) 83.7884 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.8157 -DE/DX = 0.0 ! ! A7 A(3,1,10) 122.6716 -DE/DX = 0.0 ! ! A8 A(3,1,11) 82.2671 -DE/DX = 0.0 ! ! A9 A(3,1,15) 83.9492 -DE/DX = 0.0 ! ! A10 A(4,1,10) 85.5717 -DE/DX = 0.0 ! ! A11 A(4,1,11) 87.1302 -DE/DX = 0.0 ! ! A12 A(4,1,15) 131.1033 -DE/DX = 0.0 ! ! A13 A(10,1,11) 43.5794 -DE/DX = 0.0 ! ! A14 A(10,1,15) 49.2255 -DE/DX = 0.0 ! ! A15 A(11,1,15) 48.7821 -DE/DX = 0.0 ! ! A16 A(1,2,5) 118.1836 -DE/DX = 0.0 ! ! A17 A(1,2,6) 120.5057 -DE/DX = 0.0 ! ! A18 A(1,2,12) 96.2109 -DE/DX = 0.0 ! ! A19 A(5,2,6) 118.1878 -DE/DX = 0.0 ! ! A20 A(5,2,9) 109.4315 -DE/DX = 0.0 ! ! A21 A(5,2,12) 109.4379 -DE/DX = 0.0 ! ! A22 A(6,2,9) 96.2063 -DE/DX = 0.0 ! ! A23 A(9,2,12) 53.5605 -DE/DX = 0.0 ! ! A24 A(2,6,7) 118.9931 -DE/DX = 0.0 ! ! A25 A(2,6,8) 118.8689 -DE/DX = 0.0 ! ! A26 A(2,6,13) 127.3556 -DE/DX = 0.0 ! ! A27 A(2,6,14) 90.5393 -DE/DX = 0.0 ! ! A28 A(2,6,15) 83.7947 -DE/DX = 0.0 ! ! A29 A(7,6,8) 113.8133 -DE/DX = 0.0 ! ! A30 A(7,6,13) 87.0974 -DE/DX = 0.0 ! ! A31 A(7,6,14) 85.5346 -DE/DX = 0.0 ! ! A32 A(7,6,15) 131.0712 -DE/DX = 0.0 ! ! A33 A(8,6,13) 82.2535 -DE/DX = 0.0 ! ! A34 A(8,6,14) 122.6722 -DE/DX = 0.0 ! ! A35 A(8,6,15) 83.9561 -DE/DX = 0.0 ! ! A36 A(13,6,14) 43.5899 -DE/DX = 0.0 ! ! A37 A(13,6,15) 48.7913 -DE/DX = 0.0 ! ! A38 A(14,6,15) 49.2304 -DE/DX = 0.0 ! ! A39 A(2,9,3) 49.2255 -DE/DX = 0.0 ! ! A40 A(2,9,4) 48.7828 -DE/DX = 0.0 ! ! A41 A(2,9,10) 83.9441 -DE/DX = 0.0 ! ! A42 A(2,9,11) 131.1075 -DE/DX = 0.0 ! ! A43 A(2,9,15) 83.7898 -DE/DX = 0.0 ! ! A44 A(3,9,4) 43.5795 -DE/DX = 0.0 ! ! A45 A(3,9,10) 122.6658 -DE/DX = 0.0 ! ! A46 A(3,9,11) 85.576 -DE/DX = 0.0 ! ! A47 A(3,9,15) 90.5278 -DE/DX = 0.0 ! ! A48 A(4,9,10) 82.2619 -DE/DX = 0.0 ! ! A49 A(4,9,11) 87.1329 -DE/DX = 0.0 ! ! A50 A(4,9,15) 127.3367 -DE/DX = 0.0 ! ! A51 A(10,9,11) 113.8151 -DE/DX = 0.0 ! ! A52 A(10,9,15) 118.8624 -DE/DX = 0.0 ! ! A53 A(11,9,15) 118.9853 -DE/DX = 0.0 ! ! A54 A(2,12,7) 48.7921 -DE/DX = 0.0 ! ! A55 A(2,12,8) 49.2303 -DE/DX = 0.0 ! ! A56 A(2,12,13) 131.0756 -DE/DX = 0.0 ! ! A57 A(2,12,14) 83.9508 -DE/DX = 0.0 ! ! A58 A(2,12,15) 83.7961 -DE/DX = 0.0 ! ! A59 A(7,12,8) 43.5899 -DE/DX = 0.0 ! ! A60 A(7,12,13) 87.1002 -DE/DX = 0.0 ! ! A61 A(7,12,14) 82.248 -DE/DX = 0.0 ! ! A62 A(7,12,15) 127.3585 -DE/DX = 0.0 ! ! A63 A(8,12,13) 85.539 -DE/DX = 0.0 ! ! A64 A(8,12,14) 122.6661 -DE/DX = 0.0 ! ! A65 A(8,12,15) 90.5423 -DE/DX = 0.0 ! ! A66 A(13,12,14) 113.8127 -DE/DX = 0.0 ! ! A67 A(13,12,15) 118.9936 -DE/DX = 0.0 ! ! A68 A(14,12,15) 118.8686 -DE/DX = 0.0 ! ! A69 A(1,15,6) 53.5599 -DE/DX = 0.0 ! ! A70 A(1,15,12) 96.2046 -DE/DX = 0.0 ! ! A71 A(1,15,16) 109.4379 -DE/DX = 0.0 ! ! A72 A(6,15,9) 96.2092 -DE/DX = 0.0 ! ! A73 A(6,15,16) 109.4443 -DE/DX = 0.0 ! ! A74 A(9,15,12) 120.5048 -DE/DX = 0.0 ! ! A75 A(9,15,16) 118.1847 -DE/DX = 0.0 ! ! A76 A(12,15,16) 118.1888 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.4533 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8788 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -79.5647 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 18.1045 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 177.7723 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 134.0865 -DE/DX = 0.0 ! ! D7 D(10,1,2,5) -67.1232 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) 92.5446 -DE/DX = 0.0 ! ! D9 D(10,1,2,12) 48.8588 -DE/DX = 0.0 ! ! D10 D(11,1,2,5) -92.416 -DE/DX = 0.0 ! ! D11 D(11,1,2,6) 67.2519 -DE/DX = 0.0 ! ! D12 D(11,1,2,12) 23.5661 -DE/DX = 0.0 ! ! D13 D(15,1,2,5) -115.9784 -DE/DX = 0.0 ! ! D14 D(15,1,2,6) 43.6894 -DE/DX = 0.0 ! ! D15 D(15,1,2,12) 0.0036 -DE/DX = 0.0 ! ! D16 D(2,1,15,6) -22.5761 -DE/DX = 0.0 ! ! D17 D(2,1,15,12) -0.007 -DE/DX = 0.0 ! ! D18 D(2,1,15,16) -122.8437 -DE/DX = 0.0 ! ! D19 D(3,1,15,6) 97.4121 -DE/DX = 0.0 ! ! D20 D(3,1,15,12) 119.9813 -DE/DX = 0.0 ! ! D21 D(3,1,15,16) -2.8555 -DE/DX = 0.0 ! ! D22 D(4,1,15,6) -146.0752 -DE/DX = 0.0 ! ! D23 D(4,1,15,12) -123.506 -DE/DX = 0.0 ! ! D24 D(4,1,15,16) 113.6572 -DE/DX = 0.0 ! ! D25 D(10,1,15,6) -118.6628 -DE/DX = 0.0 ! ! D26 D(10,1,15,12) -96.0936 -DE/DX = 0.0 ! ! D27 D(10,1,15,16) 141.0696 -DE/DX = 0.0 ! ! D28 D(11,1,15,6) -177.5804 -DE/DX = 0.0 ! ! D29 D(11,1,15,12) -155.0113 -DE/DX = 0.0 ! ! D30 D(11,1,15,16) 82.152 -DE/DX = 0.0 ! ! D31 D(1,2,6,7) -177.7431 -DE/DX = 0.0 ! ! D32 D(1,2,6,8) 35.887 -DE/DX = 0.0 ! ! D33 D(1,2,6,13) -67.2455 -DE/DX = 0.0 ! ! D34 D(1,2,6,14) -92.5501 -DE/DX = 0.0 ! ! D35 D(1,2,6,15) -43.6916 -DE/DX = 0.0 ! ! D36 D(5,2,6,7) -18.0761 -DE/DX = 0.0 ! ! D37 D(5,2,6,8) -164.446 -DE/DX = 0.0 ! ! D38 D(5,2,6,13) 92.4215 -DE/DX = 0.0 ! ! D39 D(5,2,6,14) 67.1169 -DE/DX = 0.0 ! ! D40 D(5,2,6,15) 115.9754 -DE/DX = 0.0 ! ! D41 D(9,2,6,7) -134.049 -DE/DX = 0.0 ! ! D42 D(9,2,6,8) 79.5811 -DE/DX = 0.0 ! ! D43 D(9,2,6,13) -23.5514 -DE/DX = 0.0 ! ! D44 D(9,2,6,14) -48.856 -DE/DX = 0.0 ! ! D45 D(9,2,6,15) 0.0025 -DE/DX = 0.0 ! ! D46 D(5,2,9,3) 141.0717 -DE/DX = 0.0 ! ! D47 D(5,2,9,4) 82.1544 -DE/DX = 0.0 ! ! D48 D(5,2,9,10) -2.8505 -DE/DX = 0.0 ! ! D49 D(5,2,9,11) 113.6581 -DE/DX = 0.0 ! ! D50 D(5,2,9,15) -122.839 -DE/DX = 0.0 ! ! D51 D(6,2,9,3) -96.0942 -DE/DX = 0.0 ! ! D52 D(6,2,9,4) -155.0115 -DE/DX = 0.0 ! ! D53 D(6,2,9,10) 119.9836 -DE/DX = 0.0 ! ! D54 D(6,2,9,11) -123.5078 -DE/DX = 0.0 ! ! D55 D(6,2,9,15) -0.0048 -DE/DX = 0.0 ! ! D56 D(12,2,9,3) -118.6642 -DE/DX = 0.0 ! ! D57 D(12,2,9,4) -177.5815 -DE/DX = 0.0 ! ! D58 D(12,2,9,10) 97.4136 -DE/DX = 0.0 ! ! D59 D(12,2,9,11) -146.0778 -DE/DX = 0.0 ! ! D60 D(12,2,9,15) -22.5749 -DE/DX = 0.0 ! ! D61 D(1,2,12,7) 155.0204 -DE/DX = 0.0 ! ! D62 D(1,2,12,8) 96.0951 -DE/DX = 0.0 ! ! D63 D(1,2,12,13) 123.4993 -DE/DX = 0.0 ! ! D64 D(1,2,12,14) -119.9993 -DE/DX = 0.0 ! ! D65 D(1,2,12,15) -0.007 -DE/DX = 0.0 ! ! D66 D(5,2,12,7) -82.1456 -DE/DX = 0.0 ! ! D67 D(5,2,12,8) -141.0709 -DE/DX = 0.0 ! ! D68 D(5,2,12,13) -113.6667 -DE/DX = 0.0 ! ! D69 D(5,2,12,14) 2.8347 -DE/DX = 0.0 ! ! D70 D(5,2,12,15) 122.8271 -DE/DX = 0.0 ! ! D71 D(9,2,12,7) 177.6028 -DE/DX = 0.0 ! ! D72 D(9,2,12,8) 118.6776 -DE/DX = 0.0 ! ! D73 D(9,2,12,13) 146.0818 -DE/DX = 0.0 ! ! D74 D(9,2,12,14) -97.4169 -DE/DX = 0.0 ! ! D75 D(9,2,12,15) 22.5755 -DE/DX = 0.0 ! ! D76 D(2,6,15,1) 22.5767 -DE/DX = 0.0 ! ! D77 D(2,6,15,9) -0.0048 -DE/DX = 0.0 ! ! D78 D(2,6,15,16) 122.8319 -DE/DX = 0.0 ! ! D79 D(7,6,15,1) 146.0791 -DE/DX = 0.0 ! ! D80 D(7,6,15,9) 123.4975 -DE/DX = 0.0 ! ! D81 D(7,6,15,16) -113.6658 -DE/DX = 0.0 ! ! D82 D(8,6,15,1) -97.4153 -DE/DX = 0.0 ! ! D83 D(8,6,15,9) -119.9969 -DE/DX = 0.0 ! ! D84 D(8,6,15,16) 2.8398 -DE/DX = 0.0 ! ! D85 D(13,6,15,1) 177.6017 -DE/DX = 0.0 ! ! D86 D(13,6,15,9) 155.0201 -DE/DX = 0.0 ! ! D87 D(13,6,15,16) -82.1432 -DE/DX = 0.0 ! ! D88 D(14,6,15,1) 118.6761 -DE/DX = 0.0 ! ! D89 D(14,6,15,9) 96.0945 -DE/DX = 0.0 ! ! D90 D(14,6,15,16) -141.0688 -DE/DX = 0.0 ! ! D91 D(2,9,15,6) 0.0025 -DE/DX = 0.0 ! ! D92 D(2,9,15,12) 43.6858 -DE/DX = 0.0 ! ! D93 D(2,9,15,16) -115.9865 -DE/DX = 0.0 ! ! D94 D(3,9,15,6) 48.8574 -DE/DX = 0.0 ! ! D95 D(3,9,15,12) 92.5406 -DE/DX = 0.0 ! ! D96 D(3,9,15,16) -67.1317 -DE/DX = 0.0 ! ! D97 D(4,9,15,6) 23.564 -DE/DX = 0.0 ! ! D98 D(4,9,15,12) 67.2473 -DE/DX = 0.0 ! ! D99 D(4,9,15,16) -92.425 -DE/DX = 0.0 ! ! D100 D(10,9,15,6) -79.5608 -DE/DX = 0.0 ! ! D101 D(10,9,15,12) -35.8775 -DE/DX = 0.0 ! ! D102 D(10,9,15,16) 164.4502 -DE/DX = 0.0 ! ! D103 D(11,9,15,6) 134.0916 -DE/DX = 0.0 ! ! D104 D(11,9,15,12) 177.7749 -DE/DX = 0.0 ! ! D105 D(11,9,15,16) 18.1026 -DE/DX = 0.0 ! ! D106 D(2,12,15,1) 0.0036 -DE/DX = 0.0 ! ! D107 D(2,12,15,9) -43.688 -DE/DX = 0.0 ! ! D108 D(2,12,15,16) 115.9835 -DE/DX = 0.0 ! ! D109 D(7,12,15,1) -23.5493 -DE/DX = 0.0 ! ! D110 D(7,12,15,9) -67.2409 -DE/DX = 0.0 ! ! D111 D(7,12,15,16) 92.4306 -DE/DX = 0.0 ! ! D112 D(8,12,15,1) -48.8546 -DE/DX = 0.0 ! ! D113 D(8,12,15,9) -92.5462 -DE/DX = 0.0 ! ! D114 D(8,12,15,16) 67.1253 -DE/DX = 0.0 ! ! D115 D(13,12,15,1) -134.0543 -DE/DX = 0.0 ! ! D116 D(13,12,15,9) -177.7458 -DE/DX = 0.0 ! ! D117 D(13,12,15,16) -18.0743 -DE/DX = 0.0 ! ! D118 D(14,12,15,1) 79.577 -DE/DX = 0.0 ! ! D119 D(14,12,15,9) 35.8855 -DE/DX = 0.0 ! ! D120 D(14,12,15,16) -164.443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982238 1.206551 -0.235420 2 6 0 1.406525 0.000349 0.308067 3 1 0 0.851337 1.278470 -1.299224 4 1 0 1.296559 2.125952 0.226797 5 1 0 1.776951 0.000482 1.318150 6 6 0 0.982495 -1.205951 -0.235266 7 1 0 1.296538 -2.125327 0.227240 8 1 0 0.851703 -1.278163 -1.299069 9 6 0 -0.982645 1.206231 0.235423 10 1 0 -0.851680 1.278182 1.299217 11 1 0 -1.297321 2.125533 -0.226749 12 6 0 -0.982117 -1.206264 0.235293 13 1 0 -1.295919 -2.125756 -0.227146 14 1 0 -0.851209 -1.278402 1.299087 15 6 0 -1.406580 -0.000111 -0.308032 16 1 0 -1.777142 -0.000110 -1.318064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389359 0.000000 3 H 1.074237 2.127254 0.000000 4 H 1.075984 2.129996 1.801441 0.000000 5 H 2.121262 1.075865 3.056249 2.437099 0.000000 6 C 2.412502 1.389306 2.705837 3.378420 2.121260 7 H 3.378498 2.130054 3.756877 4.251279 2.437201 8 H 2.705955 2.127276 2.556633 3.756882 3.056281 9 C 2.020510 2.677230 2.392457 2.457791 3.200234 10 H 2.392383 2.777539 3.106793 2.546317 2.922768 11 H 2.457843 3.480404 2.546458 2.633233 4.043971 12 C 3.146735 2.677092 3.448216 4.036843 3.200198 13 H 4.036625 3.479939 4.165190 5.000403 4.043681 14 H 3.448367 2.777533 4.023366 4.165614 2.922864 15 C 2.677267 2.879780 2.777664 3.480395 3.574819 16 H 3.200364 3.574917 2.923016 4.044054 4.425065 6 7 8 9 10 6 C 0.000000 7 H 1.076005 0.000000 8 H 1.074243 1.801439 0.000000 9 C 3.146736 4.036585 3.448436 0.000000 10 H 3.448152 4.165075 4.023370 1.074238 0.000000 11 H 4.036882 5.000402 4.165731 1.075983 1.801436 12 C 2.020179 2.457033 2.392139 2.412495 2.705813 13 H 2.457087 2.631977 2.545527 3.378497 3.756851 14 H 2.392062 2.545380 3.106497 2.705930 2.556584 15 C 2.677130 3.479929 2.777663 1.389361 2.127251 16 H 3.200328 4.043763 2.923116 2.121274 3.056251 11 12 13 14 15 11 H 0.000000 12 C 3.378418 0.000000 13 H 4.251289 1.076005 0.000000 14 H 3.756856 1.074244 1.801434 0.000000 15 C 2.130002 1.389308 2.130060 2.127274 0.000000 16 H 2.437120 2.121271 2.437221 3.056282 1.075863 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 -0.977089 -1.206272 -0.256753 2 6 0 -1.412911 0.000000 0.277369 3 1 0 -0.823078 -1.278217 -1.317456 4 1 0 -1.301541 -2.125621 0.198516 5 1 0 -1.805231 -0.000069 1.279152 6 6 0 -0.976965 1.206230 -0.256608 7 1 0 -1.300853 2.125658 0.198952 8 1 0 -0.823040 1.278416 -1.317313 9 6 0 0.977082 -1.206262 0.256740 10 1 0 0.822985 -1.278188 1.317432 11 1 0 1.301595 -2.125617 -0.198472 12 6 0 0.976941 1.206233 0.256595 13 1 0 1.300879 2.125672 -0.198906 14 1 0 0.822925 1.278397 1.317289 15 6 0 1.412936 0.000009 -0.277361 16 1 0 1.805392 -0.000056 -1.279089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906842 4.0327365 2.4710583 ********************************************************************** 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 -1.10049 -1.03225 -0.95522 -0.87206 Alpha occ. eigenvalues -- -0.76459 -0.74760 -0.65468 -0.63081 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50794 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47894 -0.33720 -0.28104 Alpha virt. eigenvalues -- 0.14402 0.20682 0.28002 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32788 0.33096 0.34119 0.37753 0.38028 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41866 0.53015 0.53985 Alpha virt. eigenvalues -- 0.57295 0.57353 0.87995 0.88835 0.89373 Alpha virt. eigenvalues -- 0.93601 0.97955 0.98265 1.06959 1.07127 Alpha virt. eigenvalues -- 1.07488 1.09174 1.12135 1.14702 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28946 1.29580 1.31537 1.33170 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40622 1.41952 1.43379 Alpha virt. eigenvalues -- 1.45945 1.48830 1.61275 1.62676 1.67694 Alpha virt. eigenvalues -- 1.77732 1.95853 2.00022 2.28254 2.30778 Alpha virt. eigenvalues -- 2.75366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372936 0.438416 0.397057 0.387634 -0.042397 -0.112810 2 C 0.438416 5.303665 -0.049735 -0.044505 0.407690 0.438362 3 H 0.397057 -0.049735 0.474436 -0.024088 0.002276 0.000553 4 H 0.387634 -0.044505 -0.024088 0.471827 -0.002383 0.003387 5 H -0.042397 0.407690 0.002276 -0.002383 0.468794 -0.042398 6 C -0.112810 0.438362 0.000553 0.003387 -0.042398 5.373155 7 H 0.003387 -0.044494 -0.000042 -0.000062 -0.002383 0.387626 8 H 0.000551 -0.049720 0.001854 -0.000042 0.002275 0.397064 9 C 0.093416 -0.055741 -0.020996 -0.010529 0.000216 -0.018441 10 H -0.021003 -0.006386 0.000957 -0.000561 0.000396 0.000460 11 H -0.010526 0.001082 -0.000561 -0.000289 -0.000016 0.000187 12 C -0.018441 -0.055775 0.000460 0.000187 0.000218 0.093387 13 H 0.000187 0.001085 -0.000011 0.000000 -0.000016 -0.010555 14 H 0.000460 -0.006387 -0.000005 -0.000011 0.000396 -0.021022 15 C -0.055734 -0.052555 -0.006383 0.001082 0.000008 -0.055767 16 H 0.000216 0.000008 0.000396 -0.000016 0.000004 0.000218 7 8 9 10 11 12 1 C 0.003387 0.000551 0.093416 -0.021003 -0.010526 -0.018441 2 C -0.044494 -0.049720 -0.055741 -0.006386 0.001082 -0.055775 3 H -0.000042 0.001854 -0.020996 0.000957 -0.000561 0.000460 4 H -0.000062 -0.000042 -0.010529 -0.000561 -0.000289 0.000187 5 H -0.002383 0.002275 0.000216 0.000396 -0.000016 0.000218 6 C 0.387626 0.397064 -0.018441 0.000460 0.000187 0.093387 7 H 0.471829 -0.024086 0.000187 -0.000011 0.000000 -0.010558 8 H -0.024086 0.474411 0.000460 -0.000005 -0.000011 -0.021015 9 C 0.000187 0.000460 5.372935 0.397060 0.387635 -0.112810 10 H -0.000011 -0.000005 0.397060 0.474443 -0.024089 0.000553 11 H 0.000000 -0.000011 0.387635 -0.024089 0.471825 0.003387 12 C -0.010558 -0.021015 -0.112810 0.000553 0.003387 5.373155 13 H -0.000291 -0.000563 0.003387 -0.000042 -0.000062 0.387627 14 H -0.000564 0.000959 0.000551 0.001854 -0.000042 0.397067 15 C 0.001085 -0.006385 0.438415 -0.049737 -0.044503 0.438360 16 H -0.000016 0.000396 -0.042394 0.002276 -0.002383 -0.042395 13 14 15 16 1 C 0.000187 0.000460 -0.055734 0.000216 2 C 0.001085 -0.006387 -0.052555 0.000008 3 H -0.000011 -0.000005 -0.006383 0.000396 4 H 0.000000 -0.000011 0.001082 -0.000016 5 H -0.000016 0.000396 0.000008 0.000004 6 C -0.010555 -0.021022 -0.055767 0.000218 7 H -0.000291 -0.000564 0.001085 -0.000016 8 H -0.000563 0.000959 -0.006385 0.000396 9 C 0.003387 0.000551 0.438415 -0.042394 10 H -0.000042 0.001854 -0.049737 0.002276 11 H -0.000062 -0.000042 -0.044503 -0.002383 12 C 0.387627 0.397067 0.438360 -0.042395 13 H 0.471827 -0.024087 -0.044493 -0.002382 14 H -0.024087 0.474419 -0.049722 0.002275 15 C -0.044493 -0.049722 5.303653 0.407690 16 H -0.002382 0.002275 0.407690 0.468784 Mulliken atomic charges: 1 1 C -0.433349 2 C -0.225008 3 H 0.223831 4 H 0.218370 5 H 0.207318 6 C -0.433408 7 H 0.218394 8 H 0.223856 9 C -0.433350 10 H 0.223832 11 H 0.218367 12 C -0.433409 13 H 0.218391 14 H 0.223858 15 C -0.225014 16 H 0.207323 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008851 2 C -0.017690 6 C 0.008842 9 C 0.008848 12 C 0.008840 15 C -0.017691 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3668 YY= -35.6451 ZZ= -36.8790 XY= 0.0000 XZ= -2.0264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4031 YY= 3.3185 ZZ= 2.0846 XY= 0.0000 XZ= -2.0264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= 0.0032 ZZZ= -0.0001 XYY= 0.0002 XXY= -0.0066 XXZ= -0.0010 XZZ= -0.0005 YZZ= 0.0013 YYZ= 0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7343 YYYY= -308.2849 ZZZZ= -86.4766 XXXY= -0.0002 XXXZ= -13.2565 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6492 ZZZY= 0.0000 XXYY= -111.4936 XXZZ= -73.4747 YYZZ= -68.8238 XXYZ= 0.0000 YYXZ= -4.0250 ZZXY= 0.0000 N-N= 2.317458246280D+02 E-N=-1.001831885218D+03 KE= 2.312259953141D+02 1|1|UNPC-CHWS-LAP03|FTS|RHF|3-21G|C6H10|XX108|06-Nov-2011|0||# opt=(ts ,modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0 ,1|C,0.9822384584,1.2065512041,-0.23542011|C,1.4065246008,0.000349225, 0.3080665235|H,0.8513371206,1.2784696214,-1.2992239728|H,1.2965593427, 2.1259520321,0.2267974047|H,1.7769507154,0.0004819998,1.3181501887|C,0 .9824950155,-1.2059512382,-0.2352660406|H,1.2965381433,-2.1253272016,0 .2272396064|H,0.8517027911,-1.2781630076,-1.2990689174|C,-0.9826451733 ,1.2062306782,0.2354226474|H,-0.8516798135,1.2781823788,1.299216959|H, -1.2973207275,2.1255329936,-0.2267490785|C,-0.9821166277,-1.2062643579 ,0.2352926794|H,-1.2959189027,-2.1257557561,-0.2271464239|H,-0.8512094 212,-1.278401954,1.2990871526|C,-1.4065795827,-0.0001110629,-0.3080318 646|H,-1.7771420693,-0.0001097147,-1.3180638639||Version=IA32W-G09RevB .01|State=1-A|HF=-231.6193221|RMSD=3.543e-009|RMSF=4.651e-005|Dipole=- 0.0000158,-0.0001824,0.0000005|Quadrupole=-4.0800309,2.4672326,1.61279 83,-0.0010564,1.3840055,0.0002207|PG=C01 [X(C6H10)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 06 17:00:19 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\3rdyearlab\chair_ts_opt2part2.chk Charge = 0 Multiplicity = 1 C,0,0.9822384584,1.2065512041,-0.23542011 C,0,1.4065246008,0.000349225,0.3080665235 H,0,0.8513371206,1.2784696214,-1.2992239728 H,0,1.2965593427,2.1259520321,0.2267974047 H,0,1.7769507154,0.0004819998,1.3181501887 C,0,0.9824950155,-1.2059512382,-0.2352660406 H,0,1.2965381433,-2.1253272016,0.2272396064 H,0,0.8517027911,-1.2781630076,-1.2990689174 C,0,-0.9826451733,1.2062306782,0.2354226474 H,0,-0.8516798135,1.2781823788,1.299216959 H,0,-1.2973207275,2.1255329936,-0.2267490785 C,0,-0.9821166277,-1.2062643579,0.2352926794 H,0,-1.2959189027,-2.1257557561,-0.2271464239 H,0,-0.8512094212,-1.278401954,1.2990871526 C,0,-1.4065795827,-0.0001110629,-0.3080318646 H,0,-1.7771420693,-0.0001097147,-1.3180638639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3924 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4578 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.6773 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6772 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.6771 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.3925 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.4578 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,12) 2.0202 calculate D2E/DX2 analytically ! ! R17 R(6,13) 2.4571 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.3921 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.6771 calculate D2E/DX2 analytically ! ! R20 R(7,12) 2.457 calculate D2E/DX2 analytically ! ! R21 R(8,12) 2.3921 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R24 R(9,15) 1.3894 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(12,15) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8628 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.985 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.5249 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 127.3339 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 83.7884 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.8157 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 122.6716 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 82.2671 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 83.9492 calculate D2E/DX2 analytically ! ! A10 A(4,1,10) 85.5717 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 87.1302 calculate D2E/DX2 analytically ! ! A12 A(4,1,15) 131.1033 calculate D2E/DX2 analytically ! ! A13 A(10,1,11) 43.5794 calculate D2E/DX2 analytically ! ! A14 A(10,1,15) 49.2255 calculate D2E/DX2 analytically ! ! A15 A(11,1,15) 48.7821 calculate D2E/DX2 analytically ! ! A16 A(1,2,5) 118.1836 calculate D2E/DX2 analytically ! ! A17 A(1,2,6) 120.5057 calculate D2E/DX2 analytically ! ! A18 A(1,2,12) 96.2109 calculate D2E/DX2 analytically ! ! A19 A(5,2,6) 118.1878 calculate D2E/DX2 analytically ! ! A20 A(5,2,9) 109.4315 calculate D2E/DX2 analytically ! ! A21 A(5,2,12) 109.4379 calculate D2E/DX2 analytically ! ! A22 A(6,2,9) 96.2063 calculate D2E/DX2 analytically ! ! A23 A(9,2,12) 53.5605 calculate D2E/DX2 analytically ! ! A24 A(2,6,7) 118.9931 calculate D2E/DX2 analytically ! ! A25 A(2,6,8) 118.8689 calculate D2E/DX2 analytically ! ! A26 A(2,6,13) 127.3556 calculate D2E/DX2 analytically ! ! A27 A(2,6,14) 90.5393 calculate D2E/DX2 analytically ! ! A28 A(2,6,15) 83.7947 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 113.8133 calculate D2E/DX2 analytically ! ! A30 A(7,6,13) 87.0974 calculate D2E/DX2 analytically ! ! A31 A(7,6,14) 85.5346 calculate D2E/DX2 analytically ! ! A32 A(7,6,15) 131.0712 calculate D2E/DX2 analytically ! ! A33 A(8,6,13) 82.2535 calculate D2E/DX2 analytically ! ! A34 A(8,6,14) 122.6722 calculate D2E/DX2 analytically ! ! A35 A(8,6,15) 83.9561 calculate D2E/DX2 analytically ! ! A36 A(13,6,14) 43.5899 calculate D2E/DX2 analytically ! ! A37 A(13,6,15) 48.7913 calculate D2E/DX2 analytically ! ! A38 A(14,6,15) 49.2304 calculate D2E/DX2 analytically ! ! A39 A(2,9,3) 49.2255 calculate D2E/DX2 analytically ! ! A40 A(2,9,4) 48.7828 calculate D2E/DX2 analytically ! ! A41 A(2,9,10) 83.9441 calculate D2E/DX2 analytically ! ! A42 A(2,9,11) 131.1075 calculate D2E/DX2 analytically ! ! A43 A(2,9,15) 83.7898 calculate D2E/DX2 analytically ! ! A44 A(3,9,4) 43.5795 calculate D2E/DX2 analytically ! ! A45 A(3,9,10) 122.6658 calculate D2E/DX2 analytically ! ! A46 A(3,9,11) 85.576 calculate D2E/DX2 analytically ! ! A47 A(3,9,15) 90.5278 calculate D2E/DX2 analytically ! ! A48 A(4,9,10) 82.2619 calculate D2E/DX2 analytically ! ! A49 A(4,9,11) 87.1329 calculate D2E/DX2 analytically ! ! A50 A(4,9,15) 127.3367 calculate D2E/DX2 analytically ! ! A51 A(10,9,11) 113.8151 calculate D2E/DX2 analytically ! ! A52 A(10,9,15) 118.8624 calculate D2E/DX2 analytically ! ! A53 A(11,9,15) 118.9853 calculate D2E/DX2 analytically ! ! A54 A(2,12,7) 48.7921 calculate D2E/DX2 analytically ! ! A55 A(2,12,8) 49.2303 calculate D2E/DX2 analytically ! ! A56 A(2,12,13) 131.0756 calculate D2E/DX2 analytically ! ! A57 A(2,12,14) 83.9508 calculate D2E/DX2 analytically ! ! A58 A(2,12,15) 83.7961 calculate D2E/DX2 analytically ! ! A59 A(7,12,8) 43.5899 calculate D2E/DX2 analytically ! ! A60 A(7,12,13) 87.1002 calculate D2E/DX2 analytically ! ! A61 A(7,12,14) 82.248 calculate D2E/DX2 analytically ! ! A62 A(7,12,15) 127.3585 calculate D2E/DX2 analytically ! ! A63 A(8,12,13) 85.539 calculate D2E/DX2 analytically ! ! A64 A(8,12,14) 122.6661 calculate D2E/DX2 analytically ! ! A65 A(8,12,15) 90.5423 calculate D2E/DX2 analytically ! ! A66 A(13,12,14) 113.8127 calculate D2E/DX2 analytically ! ! A67 A(13,12,15) 118.9936 calculate D2E/DX2 analytically ! ! A68 A(14,12,15) 118.8686 calculate D2E/DX2 analytically ! ! A69 A(1,15,6) 53.5599 calculate D2E/DX2 analytically ! ! A70 A(1,15,12) 96.2046 calculate D2E/DX2 analytically ! ! A71 A(1,15,16) 109.4379 calculate D2E/DX2 analytically ! ! A72 A(6,15,9) 96.2092 calculate D2E/DX2 analytically ! ! A73 A(6,15,16) 109.4443 calculate D2E/DX2 analytically ! ! A74 A(9,15,12) 120.5048 calculate D2E/DX2 analytically ! ! A75 A(9,15,16) 118.1847 calculate D2E/DX2 analytically ! ! A76 A(12,15,16) 118.1888 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 164.4533 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -35.8788 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -79.5647 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 18.1045 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 177.7723 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,12) 134.0865 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,5) -67.1232 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) 92.5446 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,12) 48.8588 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,5) -92.416 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,6) 67.2519 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,12) 23.5661 calculate D2E/DX2 analytically ! ! D13 D(15,1,2,5) -115.9784 calculate D2E/DX2 analytically ! ! D14 D(15,1,2,6) 43.6894 calculate D2E/DX2 analytically ! ! D15 D(15,1,2,12) 0.0036 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,6) -22.5761 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,12) -0.007 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,16) -122.8437 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,6) 97.4121 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,12) 119.9813 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,16) -2.8555 calculate D2E/DX2 analytically ! ! D22 D(4,1,15,6) -146.0752 calculate D2E/DX2 analytically ! ! D23 D(4,1,15,12) -123.506 calculate D2E/DX2 analytically ! ! D24 D(4,1,15,16) 113.6572 calculate D2E/DX2 analytically ! ! D25 D(10,1,15,6) -118.6628 calculate D2E/DX2 analytically ! ! D26 D(10,1,15,12) -96.0936 calculate D2E/DX2 analytically ! ! D27 D(10,1,15,16) 141.0696 calculate D2E/DX2 analytically ! ! D28 D(11,1,15,6) -177.5804 calculate D2E/DX2 analytically ! ! D29 D(11,1,15,12) -155.0113 calculate D2E/DX2 analytically ! ! D30 D(11,1,15,16) 82.152 calculate D2E/DX2 analytically ! ! D31 D(1,2,6,7) -177.7431 calculate D2E/DX2 analytically ! ! D32 D(1,2,6,8) 35.887 calculate D2E/DX2 analytically ! ! D33 D(1,2,6,13) -67.2455 calculate D2E/DX2 analytically ! ! D34 D(1,2,6,14) -92.5501 calculate D2E/DX2 analytically ! ! D35 D(1,2,6,15) -43.6916 calculate D2E/DX2 analytically ! ! D36 D(5,2,6,7) -18.0761 calculate D2E/DX2 analytically ! ! D37 D(5,2,6,8) -164.446 calculate D2E/DX2 analytically ! ! D38 D(5,2,6,13) 92.4215 calculate D2E/DX2 analytically ! ! D39 D(5,2,6,14) 67.1169 calculate D2E/DX2 analytically ! ! D40 D(5,2,6,15) 115.9754 calculate D2E/DX2 analytically ! ! D41 D(9,2,6,7) -134.049 calculate D2E/DX2 analytically ! ! D42 D(9,2,6,8) 79.5811 calculate D2E/DX2 analytically ! ! D43 D(9,2,6,13) -23.5514 calculate D2E/DX2 analytically ! ! D44 D(9,2,6,14) -48.856 calculate D2E/DX2 analytically ! ! D45 D(9,2,6,15) 0.0025 calculate D2E/DX2 analytically ! ! D46 D(5,2,9,3) 141.0717 calculate D2E/DX2 analytically ! ! D47 D(5,2,9,4) 82.1544 calculate D2E/DX2 analytically ! ! D48 D(5,2,9,10) -2.8505 calculate D2E/DX2 analytically ! ! D49 D(5,2,9,11) 113.6581 calculate D2E/DX2 analytically ! ! D50 D(5,2,9,15) -122.839 calculate D2E/DX2 analytically ! ! D51 D(6,2,9,3) -96.0942 calculate D2E/DX2 analytically ! ! D52 D(6,2,9,4) -155.0115 calculate D2E/DX2 analytically ! ! D53 D(6,2,9,10) 119.9836 calculate D2E/DX2 analytically ! ! D54 D(6,2,9,11) -123.5078 calculate D2E/DX2 analytically ! ! D55 D(6,2,9,15) -0.0048 calculate D2E/DX2 analytically ! ! D56 D(12,2,9,3) -118.6642 calculate D2E/DX2 analytically ! ! D57 D(12,2,9,4) -177.5815 calculate D2E/DX2 analytically ! ! D58 D(12,2,9,10) 97.4136 calculate D2E/DX2 analytically ! ! D59 D(12,2,9,11) -146.0778 calculate D2E/DX2 analytically ! ! D60 D(12,2,9,15) -22.5749 calculate D2E/DX2 analytically ! ! D61 D(1,2,12,7) 155.0204 calculate D2E/DX2 analytically ! ! D62 D(1,2,12,8) 96.0951 calculate D2E/DX2 analytically ! ! D63 D(1,2,12,13) 123.4993 calculate D2E/DX2 analytically ! ! D64 D(1,2,12,14) -119.9993 calculate D2E/DX2 analytically ! ! D65 D(1,2,12,15) -0.007 calculate D2E/DX2 analytically ! ! D66 D(5,2,12,7) -82.1456 calculate D2E/DX2 analytically ! ! D67 D(5,2,12,8) -141.0709 calculate D2E/DX2 analytically ! ! D68 D(5,2,12,13) -113.6667 calculate D2E/DX2 analytically ! ! D69 D(5,2,12,14) 2.8347 calculate D2E/DX2 analytically ! ! D70 D(5,2,12,15) 122.8271 calculate D2E/DX2 analytically ! ! D71 D(9,2,12,7) 177.6028 calculate D2E/DX2 analytically ! ! D72 D(9,2,12,8) 118.6776 calculate D2E/DX2 analytically ! ! D73 D(9,2,12,13) 146.0818 calculate D2E/DX2 analytically ! ! D74 D(9,2,12,14) -97.4169 calculate D2E/DX2 analytically ! ! D75 D(9,2,12,15) 22.5755 calculate D2E/DX2 analytically ! ! D76 D(2,6,15,1) 22.5767 calculate D2E/DX2 analytically ! ! D77 D(2,6,15,9) -0.0048 calculate D2E/DX2 analytically ! ! D78 D(2,6,15,16) 122.8319 calculate D2E/DX2 analytically ! ! D79 D(7,6,15,1) 146.0791 calculate D2E/DX2 analytically ! ! D80 D(7,6,15,9) 123.4975 calculate D2E/DX2 analytically ! ! D81 D(7,6,15,16) -113.6658 calculate D2E/DX2 analytically ! ! D82 D(8,6,15,1) -97.4153 calculate D2E/DX2 analytically ! ! D83 D(8,6,15,9) -119.9969 calculate D2E/DX2 analytically ! ! D84 D(8,6,15,16) 2.8398 calculate D2E/DX2 analytically ! ! D85 D(13,6,15,1) 177.6017 calculate D2E/DX2 analytically ! ! D86 D(13,6,15,9) 155.0201 calculate D2E/DX2 analytically ! ! D87 D(13,6,15,16) -82.1432 calculate D2E/DX2 analytically ! ! D88 D(14,6,15,1) 118.6761 calculate D2E/DX2 analytically ! ! D89 D(14,6,15,9) 96.0945 calculate D2E/DX2 analytically ! ! D90 D(14,6,15,16) -141.0688 calculate D2E/DX2 analytically ! ! D91 D(2,9,15,6) 0.0025 calculate D2E/DX2 analytically ! ! D92 D(2,9,15,12) 43.6858 calculate D2E/DX2 analytically ! ! D93 D(2,9,15,16) -115.9865 calculate D2E/DX2 analytically ! ! D94 D(3,9,15,6) 48.8574 calculate D2E/DX2 analytically ! ! D95 D(3,9,15,12) 92.5406 calculate D2E/DX2 analytically ! ! D96 D(3,9,15,16) -67.1317 calculate D2E/DX2 analytically ! ! D97 D(4,9,15,6) 23.564 calculate D2E/DX2 analytically ! ! D98 D(4,9,15,12) 67.2473 calculate D2E/DX2 analytically ! ! D99 D(4,9,15,16) -92.425 calculate D2E/DX2 analytically ! ! D100 D(10,9,15,6) -79.5608 calculate D2E/DX2 analytically ! ! D101 D(10,9,15,12) -35.8775 calculate D2E/DX2 analytically ! ! D102 D(10,9,15,16) 164.4502 calculate D2E/DX2 analytically ! ! D103 D(11,9,15,6) 134.0916 calculate D2E/DX2 analytically ! ! D104 D(11,9,15,12) 177.7749 calculate D2E/DX2 analytically ! ! D105 D(11,9,15,16) 18.1026 calculate D2E/DX2 analytically ! ! D106 D(2,12,15,1) 0.0036 calculate D2E/DX2 analytically ! ! D107 D(2,12,15,9) -43.688 calculate D2E/DX2 analytically ! ! D108 D(2,12,15,16) 115.9835 calculate D2E/DX2 analytically ! ! D109 D(7,12,15,1) -23.5493 calculate D2E/DX2 analytically ! ! D110 D(7,12,15,9) -67.2409 calculate D2E/DX2 analytically ! ! D111 D(7,12,15,16) 92.4306 calculate D2E/DX2 analytically ! ! D112 D(8,12,15,1) -48.8546 calculate D2E/DX2 analytically ! ! D113 D(8,12,15,9) -92.5462 calculate D2E/DX2 analytically ! ! D114 D(8,12,15,16) 67.1253 calculate D2E/DX2 analytically ! ! D115 D(13,12,15,1) -134.0543 calculate D2E/DX2 analytically ! ! D116 D(13,12,15,9) -177.7458 calculate D2E/DX2 analytically ! ! D117 D(13,12,15,16) -18.0743 calculate D2E/DX2 analytically ! ! D118 D(14,12,15,1) 79.577 calculate D2E/DX2 analytically ! ! D119 D(14,12,15,9) 35.8855 calculate D2E/DX2 analytically ! ! D120 D(14,12,15,16) -164.443 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 0.982238 1.206551 -0.235420 2 6 0 1.406525 0.000349 0.308067 3 1 0 0.851337 1.278470 -1.299224 4 1 0 1.296559 2.125952 0.226797 5 1 0 1.776951 0.000482 1.318150 6 6 0 0.982495 -1.205951 -0.235266 7 1 0 1.296538 -2.125327 0.227240 8 1 0 0.851703 -1.278163 -1.299069 9 6 0 -0.982645 1.206231 0.235423 10 1 0 -0.851680 1.278182 1.299217 11 1 0 -1.297321 2.125533 -0.226749 12 6 0 -0.982117 -1.206264 0.235293 13 1 0 -1.295919 -2.125756 -0.227146 14 1 0 -0.851209 -1.278402 1.299087 15 6 0 -1.406580 -0.000111 -0.308032 16 1 0 -1.777142 -0.000110 -1.318064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389359 0.000000 3 H 1.074237 2.127254 0.000000 4 H 1.075984 2.129996 1.801441 0.000000 5 H 2.121262 1.075865 3.056249 2.437099 0.000000 6 C 2.412502 1.389306 2.705837 3.378420 2.121260 7 H 3.378498 2.130054 3.756877 4.251279 2.437201 8 H 2.705955 2.127276 2.556633 3.756882 3.056281 9 C 2.020510 2.677230 2.392457 2.457791 3.200234 10 H 2.392383 2.777539 3.106793 2.546317 2.922768 11 H 2.457843 3.480404 2.546458 2.633233 4.043971 12 C 3.146735 2.677092 3.448216 4.036843 3.200198 13 H 4.036625 3.479939 4.165190 5.000403 4.043681 14 H 3.448367 2.777533 4.023366 4.165614 2.922864 15 C 2.677267 2.879780 2.777664 3.480395 3.574819 16 H 3.200364 3.574917 2.923016 4.044054 4.425065 6 7 8 9 10 6 C 0.000000 7 H 1.076005 0.000000 8 H 1.074243 1.801439 0.000000 9 C 3.146736 4.036585 3.448436 0.000000 10 H 3.448152 4.165075 4.023370 1.074238 0.000000 11 H 4.036882 5.000402 4.165731 1.075983 1.801436 12 C 2.020179 2.457033 2.392139 2.412495 2.705813 13 H 2.457087 2.631977 2.545527 3.378497 3.756851 14 H 2.392062 2.545380 3.106497 2.705930 2.556584 15 C 2.677130 3.479929 2.777663 1.389361 2.127251 16 H 3.200328 4.043763 2.923116 2.121274 3.056251 11 12 13 14 15 11 H 0.000000 12 C 3.378418 0.000000 13 H 4.251289 1.076005 0.000000 14 H 3.756856 1.074244 1.801434 0.000000 15 C 2.130002 1.389308 2.130060 2.127274 0.000000 16 H 2.437120 2.121271 2.437221 3.056282 1.075863 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 -0.977089 -1.206272 -0.256753 2 6 0 -1.412911 0.000000 0.277369 3 1 0 -0.823078 -1.278217 -1.317456 4 1 0 -1.301541 -2.125621 0.198516 5 1 0 -1.805231 -0.000069 1.279152 6 6 0 -0.976965 1.206230 -0.256608 7 1 0 -1.300853 2.125658 0.198952 8 1 0 -0.823040 1.278416 -1.317313 9 6 0 0.977082 -1.206262 0.256740 10 1 0 0.822985 -1.278188 1.317432 11 1 0 1.301595 -2.125617 -0.198472 12 6 0 0.976941 1.206233 0.256595 13 1 0 1.300879 2.125672 -0.198906 14 1 0 0.822925 1.278397 1.317289 15 6 0 1.412936 0.000009 -0.277361 16 1 0 1.805392 -0.000056 -1.279089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906842 4.0327365 2.4710583 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7458246280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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: D:\3rdyearlab\chair_ts_opt2part2.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=4687201. SCF Done: E(RHF) = -231.619322148 A.U. after 1 cycles Convg = 0.2597D-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=4652204. 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= 6.49D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.07D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-10 5.62D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-11 2.33D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.44D-12 5.07D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.79D-14 9.15D-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=4652396. 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= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.58D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10049 -1.03225 -0.95522 -0.87206 Alpha occ. eigenvalues -- -0.76459 -0.74760 -0.65468 -0.63081 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52885 -0.50794 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47894 -0.33720 -0.28104 Alpha virt. eigenvalues -- 0.14402 0.20682 0.28002 0.28799 0.30973 Alpha virt. eigenvalues -- 0.32788 0.33096 0.34119 0.37753 0.38028 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41866 0.53015 0.53985 Alpha virt. eigenvalues -- 0.57295 0.57353 0.87995 0.88835 0.89373 Alpha virt. eigenvalues -- 0.93601 0.97955 0.98265 1.06959 1.07127 Alpha virt. eigenvalues -- 1.07488 1.09174 1.12135 1.14702 1.20023 Alpha virt. eigenvalues -- 1.26119 1.28946 1.29580 1.31537 1.33170 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40622 1.41952 1.43379 Alpha virt. eigenvalues -- 1.45945 1.48830 1.61275 1.62676 1.67694 Alpha virt. eigenvalues -- 1.77732 1.95853 2.00022 2.28254 2.30778 Alpha virt. eigenvalues -- 2.75366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372936 0.438416 0.397057 0.387634 -0.042397 -0.112810 2 C 0.438416 5.303665 -0.049735 -0.044505 0.407690 0.438362 3 H 0.397057 -0.049735 0.474436 -0.024088 0.002276 0.000553 4 H 0.387634 -0.044505 -0.024088 0.471827 -0.002383 0.003387 5 H -0.042397 0.407690 0.002276 -0.002383 0.468794 -0.042398 6 C -0.112810 0.438362 0.000553 0.003387 -0.042398 5.373155 7 H 0.003387 -0.044494 -0.000042 -0.000062 -0.002383 0.387626 8 H 0.000551 -0.049720 0.001854 -0.000042 0.002275 0.397064 9 C 0.093416 -0.055741 -0.020996 -0.010529 0.000216 -0.018441 10 H -0.021003 -0.006386 0.000957 -0.000561 0.000396 0.000460 11 H -0.010526 0.001082 -0.000561 -0.000289 -0.000016 0.000187 12 C -0.018441 -0.055775 0.000460 0.000187 0.000218 0.093387 13 H 0.000187 0.001085 -0.000011 0.000000 -0.000016 -0.010555 14 H 0.000460 -0.006387 -0.000005 -0.000011 0.000396 -0.021022 15 C -0.055734 -0.052555 -0.006383 0.001082 0.000008 -0.055767 16 H 0.000216 0.000008 0.000396 -0.000016 0.000004 0.000218 7 8 9 10 11 12 1 C 0.003387 0.000551 0.093416 -0.021003 -0.010526 -0.018441 2 C -0.044494 -0.049720 -0.055741 -0.006386 0.001082 -0.055775 3 H -0.000042 0.001854 -0.020996 0.000957 -0.000561 0.000460 4 H -0.000062 -0.000042 -0.010529 -0.000561 -0.000289 0.000187 5 H -0.002383 0.002275 0.000216 0.000396 -0.000016 0.000218 6 C 0.387626 0.397064 -0.018441 0.000460 0.000187 0.093387 7 H 0.471829 -0.024086 0.000187 -0.000011 0.000000 -0.010558 8 H -0.024086 0.474411 0.000460 -0.000005 -0.000011 -0.021015 9 C 0.000187 0.000460 5.372935 0.397060 0.387635 -0.112810 10 H -0.000011 -0.000005 0.397060 0.474443 -0.024089 0.000553 11 H 0.000000 -0.000011 0.387635 -0.024089 0.471825 0.003387 12 C -0.010558 -0.021015 -0.112810 0.000553 0.003387 5.373155 13 H -0.000291 -0.000563 0.003387 -0.000042 -0.000062 0.387627 14 H -0.000564 0.000959 0.000551 0.001854 -0.000042 0.397067 15 C 0.001085 -0.006385 0.438415 -0.049737 -0.044503 0.438360 16 H -0.000016 0.000396 -0.042394 0.002276 -0.002383 -0.042395 13 14 15 16 1 C 0.000187 0.000460 -0.055734 0.000216 2 C 0.001085 -0.006387 -0.052555 0.000008 3 H -0.000011 -0.000005 -0.006383 0.000396 4 H 0.000000 -0.000011 0.001082 -0.000016 5 H -0.000016 0.000396 0.000008 0.000004 6 C -0.010555 -0.021022 -0.055767 0.000218 7 H -0.000291 -0.000564 0.001085 -0.000016 8 H -0.000563 0.000959 -0.006385 0.000396 9 C 0.003387 0.000551 0.438415 -0.042394 10 H -0.000042 0.001854 -0.049737 0.002276 11 H -0.000062 -0.000042 -0.044503 -0.002383 12 C 0.387627 0.397067 0.438360 -0.042395 13 H 0.471827 -0.024087 -0.044493 -0.002382 14 H -0.024087 0.474419 -0.049722 0.002275 15 C -0.044493 -0.049722 5.303653 0.407690 16 H -0.002382 0.002275 0.407690 0.468784 Mulliken atomic charges: 1 1 C -0.433349 2 C -0.225008 3 H 0.223831 4 H 0.218370 5 H 0.207318 6 C -0.433408 7 H 0.218394 8 H 0.223856 9 C -0.433350 10 H 0.223832 11 H 0.218367 12 C -0.433409 13 H 0.218391 14 H 0.223858 15 C -0.225014 16 H 0.207323 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008851 2 C -0.017690 6 C 0.008842 9 C 0.008848 12 C 0.008840 15 C -0.017691 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084344 2 C -0.212529 3 H -0.009760 4 H 0.017962 5 H 0.027439 6 C 0.084320 7 H 0.017965 8 H -0.009740 9 C 0.084338 10 H -0.009765 11 H 0.017963 12 C 0.084314 13 H 0.017966 14 H -0.009744 15 C -0.212515 16 H 0.027441 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092545 2 C -0.185090 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092546 7 H 0.000000 8 H 0.000000 9 C 0.092536 10 H 0.000000 11 H 0.000000 12 C 0.092537 13 H 0.000000 14 H 0.000000 15 C -0.185074 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3668 YY= -35.6451 ZZ= -36.8790 XY= 0.0000 XZ= -2.0264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4031 YY= 3.3185 ZZ= 2.0846 XY= 0.0000 XZ= -2.0264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= 0.0032 ZZZ= -0.0001 XYY= 0.0002 XXY= -0.0066 XXZ= -0.0010 XZZ= -0.0005 YZZ= 0.0013 YYZ= 0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7343 YYYY= -308.2849 ZZZZ= -86.4766 XXXY= -0.0002 XXXZ= -13.2565 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6492 ZZZY= 0.0000 XXYY= -111.4936 XXZZ= -73.4747 YYZZ= -68.8238 XXYZ= 0.0000 YYXZ= -4.0250 ZZXY= 0.0000 N-N= 2.317458246280D+02 E-N=-1.001831885226D+03 KE= 2.312259953149D+02 Exact polarizability: 64.192 0.000 70.937 -5.815 0.000 49.754 Approx polarizability: 63.906 0.000 69.185 -7.408 0.000 45.866 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 --- -818.0087 -3.4762 -0.0007 -0.0004 -0.0002 5.8462 Low frequencies --- 6.8293 209.4756 395.7471 ****** 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 -- -818.0087 209.4756 395.7471 Red. masses -- 9.8781 2.2186 6.7628 Frc consts -- 3.8944 0.0574 0.6240 IR Inten -- 5.8905 1.5686 0.0000 Raman Activ -- 0.0000 0.0000 16.8204 Depolar (P) -- 0.3525 0.4198 0.3849 Depolar (U) -- 0.5213 0.5913 0.5558 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 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 13 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 14 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 15 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 16 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 4 5 6 A A A Frequencies -- 419.2057 421.9273 496.8744 Red. masses -- 4.3759 1.9983 1.8037 Frc consts -- 0.4531 0.2096 0.2624 IR Inten -- 0.0000 6.3563 0.0000 Raman Activ -- 17.2054 0.0000 3.8831 Depolar (P) -- 0.7500 0.3205 0.5415 Depolar (U) -- 0.8571 0.4854 0.7025 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 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 16 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 8 9 A A A Frequencies -- 528.0447 574.7311 876.0998 Red. masses -- 1.5771 2.6384 1.6032 Frc consts -- 0.2591 0.5135 0.7250 IR Inten -- 1.2937 0.0000 171.7408 Raman Activ -- 0.0000 36.2488 0.0062 Depolar (P) -- 0.7171 0.7496 0.7224 Depolar (U) -- 0.8352 0.8569 0.8388 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 -0.01 3 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.35 -0.03 0.11 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.32 0.00 0.17 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.37 0.03 0.12 12 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 13 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.37 -0.03 0.12 14 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 15 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 16 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.34 0.00 0.18 10 11 12 A A A Frequencies -- 876.5223 905.2326 909.5224 Red. masses -- 1.3911 1.1819 1.1448 Frc consts -- 0.6297 0.5706 0.5580 IR Inten -- 0.1087 30.2717 0.0013 Raman Activ -- 9.7640 0.0001 0.7402 Depolar (P) -- 0.7218 0.5254 0.7500 Depolar (U) -- 0.8384 0.6889 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 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 4 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.30 -0.02 0.15 0.42 0.02 0.17 -0.20 0.11 -0.25 12 6 0.01 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 13 1 0.30 0.02 0.15 -0.42 0.02 -0.17 0.21 0.11 0.25 14 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 15 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 16 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 1019.0437 1087.0877 1097.0721 Red. masses -- 1.2976 1.9487 1.2735 Frc consts -- 0.7939 1.3568 0.9031 IR Inten -- 3.4943 0.0000 38.4514 Raman Activ -- 0.0000 36.5651 0.0001 Depolar (P) -- 0.1836 0.1279 0.6520 Depolar (U) -- 0.3102 0.2268 0.7893 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 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 4 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 5 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 8 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 9 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 11 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 12 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 13 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 14 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 15 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 16 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 16 17 18 A A A Frequencies -- 1107.5402 1135.3085 1137.3486 Red. masses -- 1.0524 1.7033 1.0262 Frc consts -- 0.7606 1.2935 0.7821 IR Inten -- 0.0003 4.3352 2.7738 Raman Activ -- 3.5637 0.0000 0.0000 Depolar (P) -- 0.7500 0.6883 0.3803 Depolar (U) -- 0.8571 0.8154 0.5510 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 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 4 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 0.26 0.16 -0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 12 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 13 1 0.26 -0.16 -0.10 0.31 -0.27 -0.09 0.24 -0.12 -0.06 14 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 15 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 16 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 19 20 21 A A A Frequencies -- 1164.9929 1221.8735 1247.4398 Red. masses -- 1.2572 1.1711 1.2330 Frc consts -- 1.0053 1.0301 1.1305 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0075 12.7124 7.7146 Depolar (P) -- 0.6663 0.0871 0.7500 Depolar (U) -- 0.7998 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 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 4 1 0.40 -0.20 0.00 -0.03 0.02 0.01 0.34 -0.06 0.09 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 11 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.06 0.09 12 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 13 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 14 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 15 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 16 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1267.2021 1367.8421 1391.5186 Red. masses -- 1.3422 1.4595 1.8708 Frc consts -- 1.2699 1.6089 2.1343 IR Inten -- 6.1533 2.9615 0.0000 Raman Activ -- 0.0002 0.0001 23.8890 Depolar (P) -- 0.7445 0.2352 0.2116 Depolar (U) -- 0.8535 0.3808 0.3493 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 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 4 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 15 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 16 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.8862 1414.3950 1575.2558 Red. masses -- 1.3660 1.9608 1.4006 Frc consts -- 1.6044 2.3111 2.0478 IR Inten -- 0.0004 1.1677 4.9164 Raman Activ -- 26.0800 0.0089 0.0000 Depolar (P) -- 0.7500 0.7500 0.6174 Depolar (U) -- 0.8571 0.8571 0.7634 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.02 -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 1 0.08 -0.20 -0.04 0.12 -0.37 -0.04 0.00 0.14 -0.03 4 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 -0.12 0.19 0.21 5 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 0.50 0.00 6 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 -0.02 0.01 0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 0.12 0.19 -0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.02 -0.08 -0.02 0.01 0.02 10 1 0.08 0.20 -0.04 0.12 0.37 -0.04 0.00 0.14 0.03 11 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 0.12 0.19 -0.21 12 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 0.02 0.01 -0.02 13 1 0.04 0.03 0.06 -0.21 0.09 0.01 -0.12 0.19 0.21 14 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 0.14 -0.03 15 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 -0.12 0.00 16 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 0.50 0.00 28 29 30 A A A Frequencies -- 1606.0025 1677.6598 1679.4242 Red. masses -- 1.2442 1.4316 1.2229 Frc consts -- 1.8907 2.3739 2.0323 IR Inten -- 0.0000 0.1982 11.5263 Raman Activ -- 18.2871 0.0020 0.0001 Depolar (P) -- 0.7500 0.7479 0.7466 Depolar (U) -- 0.8571 0.8557 0.8549 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 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 4 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 5 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 8 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 9 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 11 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 13 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 14 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 15 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 16 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1680.6740 1731.8260 3299.1412 Red. masses -- 1.2184 2.5147 1.0604 Frc consts -- 2.0276 4.4438 6.8005 IR Inten -- 0.0001 0.0000 18.6325 Raman Activ -- 18.7781 3.3055 0.9051 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 3 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.21 4 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.09 0.27 -0.14 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 -0.01 0.03 -0.01 7 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.12 -0.36 -0.19 8 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.30 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.02 -0.01 10 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.21 11 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.09 -0.27 -0.14 12 6 -0.01 0.06 0.03 -0.02 0.12 0.03 -0.01 -0.03 -0.01 13 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.12 0.36 -0.19 14 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.30 15 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 16 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 34 35 36 A A A Frequencies -- 3299.6704 3303.9305 3306.0278 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7926 6.8398 6.8073 IR Inten -- 0.3540 0.0331 42.2009 Raman Activ -- 47.8987 148.1912 0.1012 Depolar (P) -- 0.7500 0.2717 0.3240 Depolar (U) -- 0.8571 0.4274 0.4894 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 1 0.06 -0.02 -0.35 0.04 -0.01 -0.22 -0.06 0.02 0.34 4 1 -0.12 -0.36 0.19 -0.10 -0.28 0.15 0.11 0.32 -0.17 5 1 0.01 0.00 -0.04 0.14 0.00 -0.36 0.00 0.00 0.01 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.09 -0.27 -0.14 -0.11 0.30 0.16 -0.11 0.30 0.16 8 1 -0.05 -0.01 0.28 0.04 0.01 -0.24 0.05 0.01 -0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.06 0.02 -0.35 -0.04 -0.01 0.22 0.06 0.02 -0.34 11 1 -0.12 0.36 0.19 0.10 -0.28 -0.15 -0.11 0.32 0.17 12 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 13 1 0.09 0.27 -0.14 0.11 0.30 -0.16 0.11 0.30 -0.16 14 1 -0.05 0.01 0.28 -0.04 0.01 0.24 -0.05 0.01 0.33 15 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 16 1 0.01 0.00 -0.04 -0.14 0.00 0.36 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3316.7648 3319.3623 3372.4596 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0498 7.0338 7.4691 IR Inten -- 26.6489 0.0002 6.2515 Raman Activ -- 0.0016 321.0339 0.0215 Depolar (P) -- 0.1242 0.1404 0.6740 Depolar (U) -- 0.2209 0.2462 0.8053 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 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 4 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 5 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 7 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 11 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 12 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 13 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 14 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.37 15 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 16 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0861 3378.4592 3382.9741 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4993 IR Inten -- 0.0014 0.0103 43.3145 Raman Activ -- 124.8094 93.2686 0.0221 Depolar (P) -- 0.6441 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 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 1 -0.06 0.03 0.35 -0.06 0.03 0.37 -0.06 0.03 0.37 4 1 -0.10 -0.29 0.14 -0.09 -0.27 0.13 -0.09 -0.27 0.13 5 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 -0.09 0.28 0.13 0.10 -0.28 -0.14 -0.09 0.26 0.13 8 1 -0.06 -0.03 0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 10 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.37 11 1 0.10 -0.29 -0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 12 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 13 1 0.09 0.28 -0.14 0.10 0.28 -0.13 -0.09 -0.26 0.13 14 1 0.06 -0.03 -0.34 0.06 -0.03 -0.38 -0.06 0.03 0.36 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 393.13120 447.52272 730.35153 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19354 0.11859 Rotational constants (GHZ): 4.59068 4.03274 2.47106 1 imaginary frequencies ignored. Zero-point vibrational energy 400699.1 (Joules/Mol) 95.76937 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.39 569.39 603.14 607.06 714.89 (Kelvin) 759.74 826.91 1260.51 1261.12 1302.43 1308.60 1466.17 1564.07 1578.44 1593.50 1633.45 1636.39 1676.16 1758.00 1794.79 1823.22 1968.02 2002.08 2031.39 2035.00 2266.44 2310.68 2413.78 2416.31 2418.11 2491.71 4746.72 4747.48 4753.61 4756.63 4772.08 4775.82 4852.21 4860.31 4860.84 4867.34 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.851 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.782 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818086D-57 -57.087201 -131.448138 Total V=0 0.129466D+14 13.112154 30.191851 Vib (Bot) 0.218129D-69 -69.661287 -160.401041 Vib (Bot) 1 0.948358D+00 -0.023027 -0.053023 Vib (Bot) 2 0.451777D+00 -0.345076 -0.794566 Vib (Bot) 3 0.419116D+00 -0.377665 -0.869607 Vib (Bot) 4 0.415547D+00 -0.381380 -0.878161 Vib (Bot) 5 0.331690D+00 -0.479267 -1.103553 Vib (Bot) 6 0.303421D+00 -0.517954 -1.192633 Vib (Bot) 7 0.266534D+00 -0.574247 -1.322253 Vib (V=0) 0.345198D+01 0.538068 1.238948 Vib (V=0) 1 0.157209D+01 0.196478 0.452408 Vib (V=0) 2 0.117387D+01 0.069620 0.160307 Vib (V=0) 3 0.115243D+01 0.061613 0.141868 Vib (V=0) 4 0.115014D+01 0.060750 0.139882 Vib (V=0) 5 0.110002D+01 0.041399 0.095324 Vib (V=0) 6 0.108486D+01 0.035375 0.081454 Vib (V=0) 7 0.106660D+01 0.028003 0.064480 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128318D+06 5.108289 11.762269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082430 -0.000073387 -0.000041054 2 6 -0.000147084 0.000053013 0.000056488 3 1 -0.000043269 0.000008657 -0.000002939 4 1 -0.000047957 0.000028604 0.000006438 5 1 -0.000013747 -0.000003516 -0.000001046 6 6 0.000036589 -0.000010084 -0.000048842 7 1 -0.000008376 -0.000004594 -0.000008778 8 1 -0.000029877 0.000001282 -0.000001182 9 6 -0.000082832 -0.000073839 0.000042887 10 1 0.000039690 0.000008892 0.000002721 11 1 0.000050129 0.000028698 -0.000008419 12 6 -0.000036959 -0.000009602 0.000050939 13 1 0.000010700 -0.000004696 0.000006694 14 1 0.000026011 0.000001079 0.000000911 15 6 0.000148141 0.000052917 -0.000054605 16 1 0.000016411 -0.000003424 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148141 RMS 0.000046514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030831 RMS 0.000008274 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 --- -0.03004 0.00239 0.00452 0.00653 0.00739 Eigenvalues --- 0.00888 0.00939 0.01091 0.01218 0.01530 Eigenvalues --- 0.01705 0.01814 0.01930 0.01944 0.02126 Eigenvalues --- 0.02167 0.02340 0.02364 0.02718 0.02862 Eigenvalues --- 0.03613 0.03870 0.04665 0.04826 0.04882 Eigenvalues --- 0.05524 0.06490 0.08549 0.21534 0.26151 Eigenvalues --- 0.26253 0.27182 0.28068 0.28092 0.28577 Eigenvalues --- 0.29877 0.31010 0.32928 0.33855 0.36474 Eigenvalues --- 0.39005 0.39051 Eigenvectors required to have negative eigenvalues: R4 R16 R6 R13 R17 1 0.31041 -0.31037 0.19496 0.19495 -0.19483 R20 D118 D42 D100 D3 1 -0.19481 0.12523 0.12523 0.12520 0.12520 Angle between quadratic step and forces= 40.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028876 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 -0.00003 0.00000 -0.00017 -0.00017 2.62534 R2 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R3 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R4 3.81821 0.00000 0.00000 -0.00015 -0.00015 3.81806 R5 4.52095 -0.00001 0.00000 -0.00025 -0.00025 4.52070 R6 4.64465 -0.00001 0.00000 -0.00134 -0.00134 4.64331 R7 5.05930 -0.00003 0.00000 -0.00096 -0.00096 5.05834 R8 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R9 2.62541 0.00001 0.00000 -0.00007 -0.00007 2.62534 R10 5.05923 -0.00003 0.00000 -0.00089 -0.00089 5.05834 R11 5.05897 -0.00002 0.00000 -0.00063 -0.00063 5.05834 R12 4.52109 -0.00001 0.00000 -0.00039 -0.00039 4.52070 R13 4.64455 -0.00001 0.00000 -0.00124 -0.00124 4.64331 R14 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 3.81759 0.00000 0.00000 0.00048 0.00048 3.81806 R17 4.64322 -0.00001 0.00000 0.00009 0.00009 4.64331 R18 4.52034 0.00000 0.00000 0.00036 0.00036 4.52070 R19 5.05904 -0.00002 0.00000 -0.00070 -0.00070 5.05834 R20 4.64312 -0.00001 0.00000 0.00019 0.00019 4.64331 R21 4.52049 0.00000 0.00000 0.00021 0.00021 4.52070 R22 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R23 2.03331 0.00002 0.00000 0.00002 0.00002 2.03333 R24 2.62551 -0.00003 0.00000 -0.00017 -0.00017 2.62534 R25 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R26 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R27 2.62541 0.00001 0.00000 -0.00007 -0.00007 2.62534 R28 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03306 A1 2.07455 0.00001 0.00000 0.00020 0.00020 2.07474 A2 2.07668 0.00001 0.00000 0.00040 0.00040 2.07708 A3 1.57996 -0.00001 0.00000 -0.00042 -0.00042 1.57954 A4 2.22239 0.00000 0.00000 -0.00012 -0.00012 2.22228 A5 1.46238 0.00000 0.00000 -0.00022 -0.00022 1.46216 A6 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A7 2.14102 0.00000 0.00000 -0.00011 -0.00011 2.14092 A8 1.43583 -0.00001 0.00000 -0.00015 -0.00015 1.43569 A9 1.46519 0.00000 0.00000 -0.00031 -0.00031 1.46487 A10 1.49351 -0.00001 0.00000 -0.00053 -0.00053 1.49297 A11 1.52071 -0.00002 0.00000 -0.00090 -0.00090 1.51981 A12 2.28818 -0.00001 0.00000 -0.00055 -0.00055 2.28763 A13 0.76060 0.00000 0.00000 0.00017 0.00017 0.76077 A14 0.85915 0.00000 0.00000 0.00015 0.00015 0.85930 A15 0.85141 0.00000 0.00000 0.00028 0.00028 0.85169 A16 2.06269 0.00000 0.00000 0.00014 0.00014 2.06283 A17 2.10322 0.00001 0.00000 -0.00008 -0.00008 2.10314 A18 1.67920 0.00001 0.00000 0.00024 0.00024 1.67943 A19 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A20 1.90994 0.00000 0.00000 -0.00032 -0.00032 1.90962 A21 1.91005 -0.00001 0.00000 -0.00043 -0.00043 1.90962 A22 1.67912 0.00001 0.00000 0.00032 0.00032 1.67943 A23 0.93481 0.00000 0.00000 0.00008 0.00008 0.93489 A24 2.07682 0.00001 0.00000 0.00025 0.00025 2.07707 A25 2.07465 0.00000 0.00000 0.00009 0.00009 2.07474 A26 2.22277 -0.00001 0.00000 -0.00050 -0.00050 2.22228 A27 1.58021 -0.00001 0.00000 -0.00067 -0.00067 1.57954 A28 1.46249 -0.00001 0.00000 -0.00033 -0.00033 1.46216 A29 1.98642 0.00000 0.00000 0.00010 0.00010 1.98651 A30 1.52014 0.00000 0.00000 -0.00033 -0.00033 1.51981 A31 1.49286 0.00000 0.00000 0.00011 0.00011 1.49298 A32 2.28762 0.00000 0.00000 0.00001 0.00001 2.28763 A33 1.43559 0.00000 0.00000 0.00009 0.00009 1.43569 A34 2.14103 0.00000 0.00000 -0.00012 -0.00012 2.14092 A35 1.46531 0.00000 0.00000 -0.00043 -0.00043 1.46487 A36 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A37 0.85157 0.00001 0.00000 0.00012 0.00012 0.85169 A38 0.85923 0.00000 0.00000 0.00007 0.00007 0.85930 A39 0.85915 0.00000 0.00000 0.00015 0.00015 0.85930 A40 0.85142 0.00000 0.00000 0.00027 0.00027 0.85169 A41 1.46510 0.00000 0.00000 -0.00023 -0.00023 1.46488 A42 2.28826 -0.00001 0.00000 -0.00063 -0.00063 2.28763 A43 1.46241 0.00000 0.00000 -0.00025 -0.00025 1.46216 A44 0.76061 0.00001 0.00000 0.00017 0.00017 0.76077 A45 2.14092 0.00000 0.00000 0.00000 0.00000 2.14092 A46 1.49358 -0.00001 0.00000 -0.00061 -0.00061 1.49297 A47 1.58001 -0.00001 0.00000 -0.00047 -0.00047 1.57954 A48 1.43574 -0.00001 0.00000 -0.00006 -0.00006 1.43569 A49 1.52076 -0.00002 0.00000 -0.00095 -0.00095 1.51981 A50 2.22244 0.00000 0.00000 -0.00017 -0.00017 2.22228 A51 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A52 2.07454 0.00001 0.00000 0.00020 0.00020 2.07474 A53 2.07669 0.00001 0.00000 0.00039 0.00039 2.07707 A54 0.85158 0.00001 0.00000 0.00010 0.00010 0.85169 A55 0.85923 0.00000 0.00000 0.00007 0.00007 0.85930 A56 2.28770 0.00000 0.00000 -0.00007 -0.00007 2.28763 A57 1.46522 0.00000 0.00000 -0.00034 -0.00034 1.46487 A58 1.46252 -0.00001 0.00000 -0.00036 -0.00036 1.46216 A59 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A60 1.52019 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A61 1.43550 0.00000 0.00000 0.00019 0.00019 1.43569 A62 2.22283 -0.00001 0.00000 -0.00055 -0.00055 2.22228 A63 1.49294 0.00000 0.00000 0.00004 0.00004 1.49298 A64 2.14093 0.00000 0.00000 -0.00001 -0.00001 2.14092 A65 1.58026 -0.00001 0.00000 -0.00072 -0.00072 1.57954 A66 1.98641 0.00000 0.00000 0.00011 0.00011 1.98651 A67 2.07683 0.00001 0.00000 0.00025 0.00025 2.07707 A68 2.07465 0.00000 0.00000 0.00010 0.00010 2.07474 A69 0.93480 0.00000 0.00000 0.00010 0.00010 0.93489 A70 1.67909 0.00001 0.00000 0.00035 0.00035 1.67943 A71 1.91005 0.00000 0.00000 -0.00043 -0.00043 1.90962 A72 1.67917 0.00001 0.00000 0.00027 0.00027 1.67943 A73 1.91016 -0.00001 0.00000 -0.00054 -0.00054 1.90962 A74 2.10321 0.00001 0.00000 -0.00006 -0.00006 2.10314 A75 2.06271 0.00000 0.00000 0.00012 0.00012 2.06283 A76 2.06278 0.00000 0.00000 0.00004 0.00004 2.06283 D1 2.87025 0.00001 0.00000 0.00078 0.00078 2.87103 D2 -0.62620 0.00002 0.00000 0.00117 0.00117 -0.62503 D3 -1.38867 0.00001 0.00000 0.00047 0.00047 -1.38819 D4 0.31598 -0.00001 0.00000 -0.00042 -0.00042 0.31556 D5 3.10271 0.00000 0.00000 -0.00003 -0.00003 3.10268 D6 2.34025 -0.00001 0.00000 -0.00073 -0.00073 2.33952 D7 -1.17152 0.00000 0.00000 0.00044 0.00044 -1.17108 D8 1.61521 0.00001 0.00000 0.00083 0.00083 1.61604 D9 0.85275 0.00000 0.00000 0.00013 0.00013 0.85288 D10 -1.61296 0.00000 0.00000 0.00066 0.00066 -1.61230 D11 1.17377 0.00001 0.00000 0.00105 0.00105 1.17482 D12 0.41131 0.00000 0.00000 0.00035 0.00035 0.41166 D13 -2.02420 0.00000 0.00000 0.00025 0.00025 -2.02396 D14 0.76252 0.00001 0.00000 0.00063 0.00063 0.76316 D15 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D16 -0.39403 -0.00001 0.00000 -0.00031 -0.00031 -0.39434 D17 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D18 -2.14403 0.00000 0.00000 0.00006 0.00006 -2.14397 D19 1.70016 0.00000 0.00000 -0.00001 -0.00001 1.70015 D20 2.09407 0.00001 0.00000 0.00042 0.00042 2.09449 D21 -0.04984 0.00001 0.00000 0.00036 0.00036 -0.04948 D22 -2.54949 -0.00001 0.00000 -0.00040 -0.00040 -2.54989 D23 -2.15559 -0.00001 0.00000 0.00003 0.00003 -2.15555 D24 1.98369 0.00000 0.00000 -0.00003 -0.00003 1.98366 D25 -2.07106 0.00000 0.00000 0.00009 0.00009 -2.07097 D26 -1.67715 0.00000 0.00000 0.00052 0.00052 -1.67663 D27 2.46213 0.00000 0.00000 0.00045 0.00045 2.46258 D28 -3.09936 -0.00001 0.00000 0.00006 0.00006 -3.09930 D29 -2.70546 0.00000 0.00000 0.00049 0.00049 -2.70496 D30 1.43382 0.00000 0.00000 0.00043 0.00043 1.43425 D31 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D32 0.62635 -0.00002 0.00000 -0.00132 -0.00132 0.62503 D33 -1.17366 -0.00001 0.00000 -0.00116 -0.00116 -1.17482 D34 -1.61530 -0.00001 0.00000 -0.00073 -0.00073 -1.61604 D35 -0.76256 -0.00001 0.00000 -0.00060 -0.00060 -0.76316 D36 -0.31549 0.00000 0.00000 -0.00008 -0.00008 -0.31557 D37 -2.87012 -0.00001 0.00000 -0.00091 -0.00091 -2.87103 D38 1.61306 0.00000 0.00000 -0.00076 -0.00076 1.61230 D39 1.17141 0.00000 0.00000 -0.00033 -0.00033 1.17108 D40 2.02415 0.00000 0.00000 -0.00019 -0.00019 2.02396 D41 -2.33960 0.00000 0.00000 0.00007 0.00007 -2.33952 D42 1.38895 -0.00001 0.00000 -0.00076 -0.00076 1.38819 D43 -0.41105 0.00000 0.00000 -0.00061 -0.00061 -0.41166 D44 -0.85270 0.00000 0.00000 -0.00018 -0.00018 -0.85288 D45 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D46 2.46217 0.00000 0.00000 0.00042 0.00042 2.46258 D47 1.43386 0.00000 0.00000 0.00038 0.00038 1.43425 D48 -0.04975 0.00001 0.00000 0.00027 0.00027 -0.04948 D49 1.98371 0.00000 0.00000 -0.00005 -0.00005 1.98366 D50 -2.14394 0.00000 0.00000 -0.00003 -0.00003 -2.14397 D51 -1.67716 0.00000 0.00000 0.00053 0.00053 -1.67663 D52 -2.70546 0.00000 0.00000 0.00050 0.00050 -2.70496 D53 2.09411 0.00001 0.00000 0.00038 0.00038 2.09449 D54 -2.15562 -0.00001 0.00000 0.00006 0.00006 -2.15555 D55 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D56 -2.07108 0.00000 0.00000 0.00011 0.00011 -2.07097 D57 -3.09938 0.00000 0.00000 0.00008 0.00008 -3.09930 D58 1.70019 0.00000 0.00000 -0.00004 -0.00004 1.70015 D59 -2.54954 -0.00001 0.00000 -0.00036 -0.00036 -2.54989 D60 -0.39401 0.00000 0.00000 -0.00033 -0.00033 -0.39434 D61 2.70562 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2.54989 D80 2.15544 0.00000 0.00000 0.00012 0.00012 2.15555 D81 -1.98384 0.00000 0.00000 0.00018 0.00018 -1.98366 D82 -1.70022 0.00000 0.00000 0.00007 0.00007 -1.70015 D83 -2.09434 0.00000 0.00000 -0.00015 -0.00015 -2.09449 D84 0.04956 0.00000 0.00000 -0.00008 -0.00008 0.04948 D85 3.09973 0.00000 0.00000 -0.00043 -0.00043 3.09930 D86 2.70561 -0.00001 0.00000 -0.00065 -0.00065 2.70496 D87 -1.43367 0.00000 0.00000 -0.00058 -0.00058 -1.43425 D88 2.07129 0.00000 0.00000 -0.00032 -0.00032 2.07097 D89 1.67716 0.00000 0.00000 -0.00053 -0.00053 1.67663 D90 -2.46211 0.00000 0.00000 -0.00047 -0.00047 -2.46258 D91 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D92 0.76246 0.00001 0.00000 0.00070 0.00070 0.76316 D93 -2.02435 0.00000 0.00000 0.00039 0.00039 -2.02396 D94 0.85272 0.00000 0.00000 0.00016 0.00016 0.85288 D95 1.61514 0.00001 0.00000 0.00090 0.00090 1.61604 D96 -1.17167 0.00000 0.00000 0.00059 0.00059 -1.17108 D97 0.41127 0.00000 0.00000 0.00039 0.00039 0.41166 D98 1.17369 0.00001 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-0.00001 0.00000 -0.00043 -0.00043 -3.10268 D117 -0.31546 0.00000 0.00000 -0.00011 -0.00011 -0.31557 D118 1.38888 -0.00001 0.00000 -0.00069 -0.00069 1.38819 D119 0.62632 -0.00002 0.00000 -0.00129 -0.00129 0.62503 D120 -2.87007 -0.00001 0.00000 -0.00096 -0.00096 -2.87103 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001860 0.001800 NO RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-3.293352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP03|Freq|RHF|3-21G|C6H10|XX108|06-Nov-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Req uired||0,1|C,0.9822384584,1.2065512041,-0.23542011|C,1.4065246008,0.00 0349225,0.3080665235|H,0.8513371206,1.2784696214,-1.2992239728|H,1.296 5593427,2.1259520321,0.2267974047|H,1.7769507154,0.0004819998,1.318150 1887|C,0.9824950155,-1.2059512382,-0.2352660406|H,1.2965381433,-2.1253 272016,0.2272396064|H,0.8517027911,-1.2781630076,-1.2990689174|C,-0.98 26451733,1.2062306782,0.2354226474|H,-0.8516798135,1.2781823788,1.2992 16959|H,-1.2973207275,2.1255329936,-0.2267490785|C,-0.9821166277,-1.20 62643579,0.2352926794|H,-1.2959189027,-2.1257557561,-0.2271464239|H,-0 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 06 17:00:54 2011.