Entering Link 1 = C:\G09W\l1.exe PID= 3380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Repeats\MS_chair_ts_OPT_FROZEN_22.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- MS_chair_ts_OPT_FROZEN_22 ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06427 -1.20585 0.2795 C -1.49919 0.00046 -0.25494 C -1.06333 1.20648 0.27968 H -1.38816 -2.12529 -0.17599 H -1.89075 0.00072 -1.25701 H -1.38705 2.12619 -0.17538 H -0.9094 1.27796 1.34042 H -0.91012 -1.27786 1.34022 C 1.06436 1.2059 -0.27971 C 1.49949 -0.00039 0.25471 C 1.06354 -1.20655 -0.27944 H 1.38843 2.1254 0.17554 H 1.89138 -0.00037 1.2567 H 1.38698 -2.12618 0.17612 H 0.90928 -1.27877 -1.34018 H 0.9102 1.27785 -1.3404 The following ModRedundant input section has been read: B 3 9 F B 1 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 estimate D2E/DX2 ! ! R2 R(1,4) 1.076 estimate D2E/DX2 ! ! R3 R(1,8) 1.0743 estimate D2E/DX2 ! ! R4 R(1,10) 2.8331 estimate D2E/DX2 ! ! R5 R(1,11) 2.2 Frozen ! ! R6 R(1,14) 2.6204 estimate D2E/DX2 ! ! R7 R(1,15) 2.5541 estimate D2E/DX2 ! ! R8 R(2,3) 1.3893 estimate D2E/DX2 ! ! R9 R(2,5) 1.0759 estimate D2E/DX2 ! ! R10 R(2,9) 2.8329 estimate D2E/DX2 ! ! R11 R(2,11) 2.8329 estimate D2E/DX2 ! ! R12 R(3,6) 1.076 estimate D2E/DX2 ! ! R13 R(3,7) 1.0742 estimate D2E/DX2 ! ! R14 R(3,9) 2.2 Frozen ! ! R15 R(3,10) 2.8329 estimate D2E/DX2 ! ! R16 R(3,12) 2.6204 estimate D2E/DX2 ! ! R17 R(3,16) 2.5543 estimate D2E/DX2 ! ! R18 R(4,11) 2.6202 estimate D2E/DX2 ! ! R19 R(6,9) 2.6205 estimate D2E/DX2 ! ! R20 R(7,9) 2.5546 estimate D2E/DX2 ! ! R21 R(8,11) 2.5542 estimate D2E/DX2 ! ! R22 R(9,10) 1.3893 estimate D2E/DX2 ! ! R23 R(9,12) 1.076 estimate D2E/DX2 ! ! R24 R(9,16) 1.0742 estimate D2E/DX2 ! ! R25 R(10,11) 1.3893 estimate D2E/DX2 ! ! R26 R(10,13) 1.0759 estimate D2E/DX2 ! ! R27 R(11,14) 1.076 estimate D2E/DX2 ! ! R28 R(11,15) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.0067 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.8798 estimate D2E/DX2 ! ! A3 A(2,1,10) 84.8634 estimate D2E/DX2 ! ! A4 A(2,1,14) 125.6376 estimate D2E/DX2 ! ! A5 A(2,1,15) 91.3028 estimate D2E/DX2 ! ! A6 A(4,1,8) 113.8218 estimate D2E/DX2 ! ! A7 A(4,1,10) 129.218 estimate D2E/DX2 ! ! A8 A(4,1,14) 87.9806 estimate D2E/DX2 ! ! A9 A(4,1,15) 86.5458 estimate D2E/DX2 ! ! A10 A(8,1,10) 84.6812 estimate D2E/DX2 ! ! A11 A(8,1,14) 83.1756 estimate D2E/DX2 ! ! A12 A(8,1,15) 120.8867 estimate D2E/DX2 ! ! A13 A(10,1,14) 45.7792 estimate D2E/DX2 ! ! A14 A(10,1,15) 46.1617 estimate D2E/DX2 ! ! A15 A(14,1,15) 40.7235 estimate D2E/DX2 ! ! A16 A(1,2,3) 120.4978 estimate D2E/DX2 ! ! A17 A(1,2,5) 118.1947 estimate D2E/DX2 ! ! A18 A(1,2,9) 95.138 estimate D2E/DX2 ! ! A19 A(3,2,5) 118.1889 estimate D2E/DX2 ! ! A20 A(3,2,11) 95.1281 estimate D2E/DX2 ! ! A21 A(5,2,9) 108.7292 estimate D2E/DX2 ! ! A22 A(5,2,11) 108.7413 estimate D2E/DX2 ! ! A23 A(9,2,11) 50.4019 estimate D2E/DX2 ! ! A24 A(2,3,6) 119.0022 estimate D2E/DX2 ! ! A25 A(2,3,7) 118.8613 estimate D2E/DX2 ! ! A26 A(2,3,10) 84.8716 estimate D2E/DX2 ! ! A27 A(2,3,12) 125.6368 estimate D2E/DX2 ! ! A28 A(2,3,16) 91.2936 estimate D2E/DX2 ! ! A29 A(6,3,7) 113.8189 estimate D2E/DX2 ! ! A30 A(6,3,10) 129.242 estimate D2E/DX2 ! ! A31 A(6,3,12) 87.9909 estimate D2E/DX2 ! ! A32 A(6,3,16) 86.5788 estimate D2E/DX2 ! ! A33 A(7,3,10) 84.6879 estimate D2E/DX2 ! ! A34 A(7,3,12) 83.2138 estimate D2E/DX2 ! ! A35 A(7,3,16) 120.9115 estimate D2E/DX2 ! ! A36 A(10,3,12) 45.7806 estimate D2E/DX2 ! ! A37 A(10,3,16) 46.1593 estimate D2E/DX2 ! ! A38 A(12,3,16) 40.7197 estimate D2E/DX2 ! ! A39 A(2,9,6) 45.7791 estimate D2E/DX2 ! ! A40 A(2,9,7) 46.1544 estimate D2E/DX2 ! ! A41 A(2,9,10) 84.8705 estimate D2E/DX2 ! ! A42 A(2,9,12) 129.2324 estimate D2E/DX2 ! ! A43 A(2,9,16) 84.6794 estimate D2E/DX2 ! ! A44 A(6,9,7) 40.7176 estimate D2E/DX2 ! ! A45 A(6,9,10) 125.6337 estimate D2E/DX2 ! ! A46 A(6,9,12) 87.9824 estimate D2E/DX2 ! ! A47 A(6,9,16) 83.1971 estimate D2E/DX2 ! ! A48 A(7,9,10) 91.2904 estimate D2E/DX2 ! ! A49 A(7,9,12) 86.5753 estimate D2E/DX2 ! ! A50 A(7,9,16) 120.8933 estimate D2E/DX2 ! ! A51 A(10,9,12) 119.0069 estimate D2E/DX2 ! ! A52 A(10,9,16) 118.8765 estimate D2E/DX2 ! ! A53 A(12,9,16) 113.813 estimate D2E/DX2 ! ! A54 A(1,10,3) 50.3968 estimate D2E/DX2 ! ! A55 A(1,10,9) 95.1282 estimate D2E/DX2 ! ! A56 A(1,10,13) 108.7521 estimate D2E/DX2 ! ! A57 A(3,10,11) 95.1275 estimate D2E/DX2 ! ! A58 A(3,10,13) 108.7417 estimate D2E/DX2 ! ! A59 A(9,10,11) 120.5069 estimate D2E/DX2 ! ! A60 A(9,10,13) 118.1848 estimate D2E/DX2 ! ! A61 A(11,10,13) 118.1886 estimate D2E/DX2 ! ! A62 A(2,11,4) 45.781 estimate D2E/DX2 ! ! A63 A(2,11,8) 46.1613 estimate D2E/DX2 ! ! A64 A(2,11,10) 84.8729 estimate D2E/DX2 ! ! A65 A(2,11,14) 129.2275 estimate D2E/DX2 ! ! A66 A(2,11,15) 84.68 estimate D2E/DX2 ! ! A67 A(4,11,8) 40.7253 estimate D2E/DX2 ! ! A68 A(4,11,10) 125.6502 estimate D2E/DX2 ! ! A69 A(4,11,14) 87.9868 estimate D2E/DX2 ! ! A70 A(4,11,15) 83.169 estimate D2E/DX2 ! ! A71 A(8,11,10) 91.3123 estimate D2E/DX2 ! ! A72 A(8,11,14) 86.5566 estimate D2E/DX2 ! ! A73 A(8,11,15) 120.8823 estimate D2E/DX2 ! ! A74 A(10,11,14) 119.0043 estimate D2E/DX2 ! ! A75 A(10,11,15) 118.883 estimate D2E/DX2 ! ! A76 A(14,11,15) 113.8117 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -177.7608 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -18.0791 estimate D2E/DX2 ! ! D3 D(4,1,2,9) -132.5351 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 35.8062 estimate D2E/DX2 ! ! D5 D(8,1,2,5) -164.5121 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 81.0319 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -45.2264 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 114.4553 estimate D2E/DX2 ! ! D9 D(10,1,2,9) -0.0008 estimate D2E/DX2 ! ! D10 D(14,1,2,3) -67.4001 estimate D2E/DX2 ! ! D11 D(14,1,2,5) 92.2816 estimate D2E/DX2 ! ! D12 D(14,1,2,9) -22.1744 estimate D2E/DX2 ! ! D13 D(15,1,2,3) -90.9883 estimate D2E/DX2 ! ! D14 D(15,1,2,5) 68.6934 estimate D2E/DX2 ! ! D15 D(15,1,2,9) -45.7626 estimate D2E/DX2 ! ! D16 D(2,1,10,3) 22.9144 estimate D2E/DX2 ! ! D17 D(2,1,10,9) 0.0016 estimate D2E/DX2 ! ! D18 D(2,1,10,13) 122.0926 estimate D2E/DX2 ! ! D19 D(4,1,10,3) 146.6293 estimate D2E/DX2 ! ! D20 D(4,1,10,9) 123.7165 estimate D2E/DX2 ! ! D21 D(4,1,10,13) -114.1925 estimate D2E/DX2 ! ! D22 D(8,1,10,3) -96.7809 estimate D2E/DX2 ! ! D23 D(8,1,10,9) -119.6937 estimate D2E/DX2 ! ! D24 D(8,1,10,13) 2.3973 estimate D2E/DX2 ! ! D25 D(14,1,10,3) 177.5734 estimate D2E/DX2 ! ! D26 D(14,1,10,9) 154.6606 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -83.2483 estimate D2E/DX2 ! ! D28 D(15,1,10,3) 119.6892 estimate D2E/DX2 ! ! D29 D(15,1,10,9) 96.7763 estimate D2E/DX2 ! ! D30 D(15,1,10,13) -141.1326 estimate D2E/DX2 ! ! D31 D(1,2,3,6) 177.7979 estimate D2E/DX2 ! ! D32 D(1,2,3,7) -35.8176 estimate D2E/DX2 ! ! D33 D(1,2,3,10) 45.2309 estimate D2E/DX2 ! ! D34 D(1,2,3,12) 67.4268 estimate D2E/DX2 ! ! D35 D(1,2,3,16) 90.9927 estimate D2E/DX2 ! ! D36 D(5,2,3,6) 18.115 estimate D2E/DX2 ! ! D37 D(5,2,3,7) 164.4996 estimate D2E/DX2 ! ! D38 D(5,2,3,10) -114.452 estimate D2E/DX2 ! ! D39 D(5,2,3,12) -92.256 estimate D2E/DX2 ! ! D40 D(5,2,3,16) -68.6902 estimate D2E/DX2 ! ! D41 D(11,2,3,6) 132.5772 estimate D2E/DX2 ! ! D42 D(11,2,3,7) -81.0383 estimate D2E/DX2 ! ! D43 D(11,2,3,10) 0.0101 estimate D2E/DX2 ! ! D44 D(11,2,3,12) 22.2061 estimate D2E/DX2 ! ! D45 D(11,2,3,16) 45.7719 estimate D2E/DX2 ! ! D46 D(1,2,9,6) -154.6299 estimate D2E/DX2 ! ! D47 D(1,2,9,7) -96.7504 estimate D2E/DX2 ! ! D48 D(1,2,9,10) 0.0016 estimate D2E/DX2 ! ! D49 D(1,2,9,12) -123.7264 estimate D2E/DX2 ! ! D50 D(1,2,9,16) 119.6926 estimate D2E/DX2 ! ! D51 D(5,2,9,6) 83.2711 estimate D2E/DX2 ! ! D52 D(5,2,9,7) 141.1506 estimate D2E/DX2 ! ! D53 D(5,2,9,10) -122.0975 estimate D2E/DX2 ! ! D54 D(5,2,9,12) 114.1745 estimate D2E/DX2 ! ! D55 D(5,2,9,16) -2.4064 estimate D2E/DX2 ! ! D56 D(11,2,9,6) -177.5322 estimate D2E/DX2 ! ! D57 D(11,2,9,7) -119.6527 estimate D2E/DX2 ! ! D58 D(11,2,9,10) -22.9008 estimate D2E/DX2 ! ! D59 D(11,2,9,12) -146.6288 estimate D2E/DX2 ! ! D60 D(11,2,9,16) 96.7903 estimate D2E/DX2 ! ! D61 D(3,2,11,4) 154.6445 estimate D2E/DX2 ! ! D62 D(3,2,11,8) 96.7582 estimate D2E/DX2 ! ! D63 D(3,2,11,10) -0.0206 estimate D2E/DX2 ! ! D64 D(3,2,11,14) 123.7039 estimate D2E/DX2 ! ! D65 D(3,2,11,15) -119.7179 estimate D2E/DX2 ! ! D66 D(5,2,11,4) -83.2635 estimate D2E/DX2 ! ! D67 D(5,2,11,8) -141.1498 estimate D2E/DX2 ! ! D68 D(5,2,11,10) 122.0713 estimate D2E/DX2 ! ! D69 D(5,2,11,14) -114.2041 estimate D2E/DX2 ! ! D70 D(5,2,11,15) 2.3741 estimate D2E/DX2 ! ! D71 D(9,2,11,4) 177.565 estimate D2E/DX2 ! ! D72 D(9,2,11,8) 119.6788 estimate D2E/DX2 ! ! D73 D(9,2,11,10) 22.8999 estimate D2E/DX2 ! ! D74 D(9,2,11,14) 146.6244 estimate D2E/DX2 ! ! D75 D(9,2,11,15) -96.7973 estimate D2E/DX2 ! ! D76 D(2,3,10,1) -22.9121 estimate D2E/DX2 ! ! D77 D(2,3,10,11) -0.0206 estimate D2E/DX2 ! ! D78 D(2,3,10,13) -122.1122 estimate D2E/DX2 ! ! D79 D(6,3,10,1) -146.6389 estimate D2E/DX2 ! ! D80 D(6,3,10,11) -123.7474 estimate D2E/DX2 ! ! D81 D(6,3,10,13) 114.161 estimate D2E/DX2 ! ! D82 D(7,3,10,1) 96.762 estimate D2E/DX2 ! ! D83 D(7,3,10,11) 119.6535 estimate D2E/DX2 ! ! D84 D(7,3,10,13) -2.4381 estimate D2E/DX2 ! ! D85 D(12,3,10,1) -177.5456 estimate D2E/DX2 ! ! D86 D(12,3,10,11) -154.6542 estimate D2E/DX2 ! ! D87 D(12,3,10,13) 83.2542 estimate D2E/DX2 ! ! D88 D(16,3,10,1) -119.6665 estimate D2E/DX2 ! ! D89 D(16,3,10,11) -96.775 estimate D2E/DX2 ! ! D90 D(16,3,10,13) 141.1334 estimate D2E/DX2 ! ! D91 D(2,9,10,1) -0.0008 estimate D2E/DX2 ! ! D92 D(2,9,10,11) 45.204 estimate D2E/DX2 ! ! D93 D(2,9,10,13) -114.4744 estimate D2E/DX2 ! ! D94 D(6,9,10,1) 22.1955 estimate D2E/DX2 ! ! D95 D(6,9,10,11) 67.4003 estimate D2E/DX2 ! ! D96 D(6,9,10,13) -92.2781 estimate D2E/DX2 ! ! D97 D(7,9,10,1) 45.7564 estimate D2E/DX2 ! ! D98 D(7,9,10,11) 90.9612 estimate D2E/DX2 ! ! D99 D(7,9,10,13) -68.7173 estimate D2E/DX2 ! ! D100 D(12,9,10,1) 132.5558 estimate D2E/DX2 ! ! D101 D(12,9,10,11) 177.7606 estimate D2E/DX2 ! ! D102 D(12,9,10,13) 18.0821 estimate D2E/DX2 ! ! D103 D(16,9,10,1) -81.036 estimate D2E/DX2 ! ! D104 D(16,9,10,11) -35.8312 estimate D2E/DX2 ! ! D105 D(16,9,10,13) 164.4904 estimate D2E/DX2 ! ! D106 D(3,10,11,2) 0.0101 estimate D2E/DX2 ! ! D107 D(3,10,11,4) -22.1627 estimate D2E/DX2 ! ! D108 D(3,10,11,8) -45.751 estimate D2E/DX2 ! ! D109 D(3,10,11,14) -132.5411 estimate D2E/DX2 ! ! D110 D(3,10,11,15) 81.0462 estimate D2E/DX2 ! ! D111 D(9,10,11,2) -45.2054 estimate D2E/DX2 ! ! D112 D(9,10,11,4) -67.3782 estimate D2E/DX2 ! ! D113 D(9,10,11,8) -90.9666 estimate D2E/DX2 ! ! D114 D(9,10,11,14) -177.7566 estimate D2E/DX2 ! ! D115 D(9,10,11,15) 35.8307 estimate D2E/DX2 ! ! D116 D(13,10,11,2) 114.4723 estimate D2E/DX2 ! ! D117 D(13,10,11,4) 92.2995 estimate D2E/DX2 ! ! D118 D(13,10,11,8) 68.7111 estimate D2E/DX2 ! ! D119 D(13,10,11,14) -18.079 estimate D2E/DX2 ! ! D120 D(13,10,11,15) -164.4916 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064273 -1.205846 0.279497 2 6 0 -1.499188 0.000462 -0.254940 3 6 0 -1.063329 1.206477 0.279684 4 1 0 -1.388160 -2.125295 -0.175992 5 1 0 -1.890748 0.000725 -1.257014 6 1 0 -1.387050 2.126188 -0.175382 7 1 0 -0.909398 1.277964 1.340419 8 1 0 -0.910115 -1.277856 1.340219 9 6 0 1.064364 1.205904 -0.279712 10 6 0 1.499491 -0.000388 0.254714 11 6 0 1.063539 -1.206553 -0.279443 12 1 0 1.388430 2.125398 0.175540 13 1 0 1.891380 -0.000365 1.256703 14 1 0 1.386978 -2.126175 0.176121 15 1 0 0.909277 -1.278766 -1.340178 16 1 0 0.910203 1.277848 -1.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412324 1.389341 0.000000 4 H 1.075992 2.130118 3.378441 0.000000 5 H 2.121259 1.075858 2.121297 2.437450 0.000000 6 H 3.378395 2.130168 1.075988 4.251483 2.437464 7 H 2.705338 2.127212 1.074227 3.756446 3.056312 8 H 1.074282 2.127355 2.705572 1.801549 3.056474 9 C 3.265019 2.832931 2.200000 4.137936 3.337703 10 C 2.833131 3.041681 2.832877 3.610993 3.712014 11 C 2.200000 2.832853 3.264798 2.620233 3.337810 12 H 4.138085 3.610956 2.620378 5.089344 4.161665 13 H 3.338263 3.712279 3.337864 4.162130 4.541285 14 H 2.620367 3.610866 4.137789 2.797387 4.161859 15 H 2.554127 2.935109 3.562522 2.711118 3.079635 16 H 3.562495 2.935150 2.554330 4.268455 3.079501 6 7 8 9 10 6 H 0.000000 7 H 1.801468 0.000000 8 H 3.756598 2.555820 0.000000 9 C 2.620542 2.554555 3.562557 0.000000 10 C 3.611016 2.935249 2.935379 1.389276 0.000000 11 C 4.138041 3.562198 2.554154 2.412457 1.389321 12 H 2.797578 2.712030 4.268715 1.075985 2.130157 13 H 4.161875 3.079852 3.080152 2.121229 1.075899 14 H 5.089340 4.268149 2.711348 3.378552 2.130213 15 H 4.268909 4.126747 3.239556 2.705960 2.127506 16 H 2.711886 3.240024 4.126853 1.074247 2.127334 11 12 13 14 15 11 C 0.000000 12 H 3.378530 0.000000 13 H 2.121310 2.437364 0.000000 14 H 1.076037 4.251574 2.437447 0.000000 15 H 1.074323 3.757036 3.056571 1.801517 0.000000 16 H 2.705808 1.801423 3.056386 3.756932 2.556614 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 -1.071885 1.205912 -0.248835 2 6 0 -1.491343 -0.000371 0.297873 3 6 0 -1.071094 -1.206412 -0.249051 4 1 0 -1.382500 2.125379 0.215770 5 1 0 -1.853960 -0.000613 1.310780 6 1 0 -1.381667 -2.126104 0.215125 7 1 0 -0.947698 -1.277905 -1.313769 8 1 0 -0.948253 1.277915 -1.313547 9 6 0 1.071788 -1.205969 0.249002 10 6 0 1.491460 0.000297 -0.297701 11 6 0 1.071103 1.206488 0.248758 12 1 0 1.382589 -2.125482 -0.215370 13 1 0 1.854407 0.000253 -1.310532 14 1 0 1.381380 2.126091 -0.215907 15 1 0 0.947377 1.278707 1.313487 16 1 0 0.948152 -1.277907 1.313683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5803606 3.5477945 2.2827712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2259023817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612121659 A.U. after 11 cycles Convg = 0.3508D-08 -V/T = 2.0026 ********************************************************************** 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 -- -11.17254 -11.17190 -11.17167 -11.17141 -11.15579 Alpha occ. eigenvalues -- -11.15574 -1.08597 -1.04008 -0.93701 -0.88045 Alpha occ. eigenvalues -- -0.75790 -0.74636 -0.65088 -0.63465 -0.59840 Alpha occ. eigenvalues -- -0.57468 -0.52524 -0.50786 -0.50573 -0.49968 Alpha occ. eigenvalues -- -0.47500 -0.30758 -0.30174 Alpha virt. eigenvalues -- 0.15746 0.16143 0.28282 0.28826 0.31676 Alpha virt. eigenvalues -- 0.31728 0.32850 0.32924 0.37657 0.38344 Alpha virt. eigenvalues -- 0.38632 0.38777 0.41577 0.52782 0.53871 Alpha virt. eigenvalues -- 0.56990 0.57620 0.87239 0.87509 0.88415 Alpha virt. eigenvalues -- 0.93490 0.99234 0.99549 1.05502 1.07048 Alpha virt. eigenvalues -- 1.07412 1.09324 1.11987 1.12949 1.18442 Alpha virt. eigenvalues -- 1.24737 1.28921 1.29823 1.31148 1.33173 Alpha virt. eigenvalues -- 1.34322 1.38209 1.39878 1.40746 1.42826 Alpha virt. eigenvalues -- 1.44039 1.48712 1.59543 1.60339 1.64371 Alpha virt. eigenvalues -- 1.74383 1.87032 1.94047 2.20395 2.26379 Alpha virt. eigenvalues -- 2.64007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294453 0.437676 -0.109668 0.387550 -0.041701 0.003365 2 C 0.437676 5.266813 0.437618 -0.046250 0.405327 -0.046241 3 C -0.109668 0.437618 5.294417 0.003365 -0.041698 0.387543 4 H 0.387550 -0.046250 0.003365 0.479487 -0.002438 -0.000062 5 H -0.041701 0.405327 -0.041698 -0.002438 0.467506 -0.002438 6 H 0.003365 -0.046241 0.387543 -0.000062 -0.002438 0.479511 7 H -0.000076 -0.051573 0.394429 -0.000027 0.002320 -0.025655 8 H 0.394437 -0.051544 -0.000077 -0.025648 0.002319 -0.000027 9 C -0.017409 -0.032380 0.106825 0.000138 0.000115 -0.006874 10 C -0.032366 -0.030531 -0.032391 0.000432 -0.000057 0.000431 11 C 0.106707 -0.032392 -0.017421 -0.006873 0.000116 0.000138 12 H 0.000138 0.000432 -0.006872 0.000000 -0.000007 0.000047 13 H 0.000116 -0.000057 0.000115 -0.000007 0.000002 -0.000007 14 H -0.006871 0.000432 0.000138 0.000047 -0.000007 0.000000 15 H -0.011004 -0.003223 0.000281 -0.000157 0.000189 -0.000006 16 H 0.000281 -0.003222 -0.010996 -0.000006 0.000189 -0.000157 7 8 9 10 11 12 1 C -0.000076 0.394437 -0.017409 -0.032366 0.106707 0.000138 2 C -0.051573 -0.051544 -0.032380 -0.030531 -0.032392 0.000432 3 C 0.394429 -0.000077 0.106825 -0.032391 -0.017421 -0.006872 4 H -0.000027 -0.025648 0.000138 0.000432 -0.006873 0.000000 5 H 0.002320 0.002319 0.000115 -0.000057 0.000116 -0.000007 6 H -0.025655 -0.000027 -0.006874 0.000431 0.000138 0.000047 7 H 0.476683 0.001914 -0.010987 -0.003218 0.000282 -0.000157 8 H 0.001914 0.476626 0.000281 -0.003219 -0.010997 -0.000006 9 C -0.010987 0.000281 5.294361 0.437613 -0.109628 0.387544 10 C -0.003218 -0.003219 0.437613 5.266748 0.437705 -0.046241 11 C 0.000282 -0.010997 -0.109628 0.437705 5.294437 0.003364 12 H -0.000157 -0.000006 0.387544 -0.046241 0.003364 0.479501 13 H 0.000189 0.000189 -0.041715 0.405328 -0.041702 -0.002439 14 H -0.000006 -0.000157 0.003364 -0.046242 0.387536 -0.000062 15 H 0.000000 0.000397 -0.000073 -0.051532 0.394420 -0.000027 16 H 0.000397 0.000000 0.394425 -0.051550 -0.000074 -0.025661 13 14 15 16 1 C 0.000116 -0.006871 -0.011004 0.000281 2 C -0.000057 0.000432 -0.003223 -0.003222 3 C 0.000115 0.000138 0.000281 -0.010996 4 H -0.000007 0.000047 -0.000157 -0.000006 5 H 0.000002 -0.000007 0.000189 0.000189 6 H -0.000007 0.000000 -0.000006 -0.000157 7 H 0.000189 -0.000006 0.000000 0.000397 8 H 0.000189 -0.000157 0.000397 0.000000 9 C -0.041715 0.003364 -0.000073 0.394425 10 C 0.405328 -0.046242 -0.051532 -0.051550 11 C -0.041702 0.387536 0.394420 -0.000074 12 H -0.002439 -0.000062 -0.000027 -0.025661 13 H 0.467535 -0.002439 0.002319 0.002320 14 H -0.002439 0.479530 -0.025661 -0.000027 15 H 0.002319 -0.025661 0.476674 0.001912 16 H 0.002320 -0.000027 0.001912 0.476670 Mulliken atomic charges: 1 1 C -0.405627 2 C -0.250886 3 C -0.405609 4 H 0.210448 5 H 0.210261 6 H 0.210431 7 H 0.215485 8 H 0.215512 9 C -0.405599 10 C -0.250912 11 C -0.405616 12 H 0.210445 13 H 0.210252 14 H 0.210425 15 H 0.215492 16 H 0.215498 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020332 2 C -0.040625 3 C 0.020307 9 C 0.020345 10 C -0.040660 11 C 0.020300 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 603.9108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0001 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4291 YY= -35.9257 ZZ= -36.6690 XY= -0.0022 XZ= -1.6718 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7545 YY= 2.7489 ZZ= 2.0056 XY= -0.0022 XZ= -1.6718 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0007 ZZZ= 0.0004 XYY= -0.0009 XXY= -0.0049 XXZ= -0.0025 XZZ= -0.0016 YZZ= 0.0012 YYZ= 0.0009 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.6332 YYYY= -309.9232 ZZZZ= -86.6072 XXXY= -0.0166 XXXZ= -13.5424 YYYX= -0.0037 YYYZ= -0.0022 ZZZX= -1.8175 ZZZY= -0.0011 XXYY= -117.8260 XXZZ= -80.0728 YYZZ= -68.7393 XXYZ= -0.0013 YYXZ= -3.3652 ZZXY= -0.0008 N-N= 2.262259023817D+02 E-N=-9.906329154604D+02 KE= 2.310133712515D+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 0.001717606 -0.000224322 -0.002386127 2 6 0.019354051 0.000047883 -0.000777669 3 6 0.001664505 0.000154399 -0.002436499 4 1 0.002213179 -0.000022837 -0.000668451 5 1 -0.000394483 -0.000006536 0.000205823 6 1 0.002235045 0.000028826 -0.000684578 7 1 0.005155886 -0.000633538 -0.000911884 8 1 0.005117612 0.000651420 -0.000955729 9 6 -0.001731183 0.000213073 0.002392643 10 6 -0.019351478 -0.000052736 0.000821224 11 6 -0.001661785 -0.000199188 0.002366915 12 1 -0.002210038 0.000022848 0.000684962 13 1 0.000375544 -0.000007929 -0.000227823 14 1 -0.002222401 0.000009733 0.000666916 15 1 -0.005119966 0.000672107 0.000983406 16 1 -0.005142095 -0.000653203 0.000926872 ------------------------------------------------------------------- Cartesian Forces: Max 0.019354051 RMS 0.004372218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004056362 RMS 0.000941043 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01420 0.02405 0.02462 0.03036 0.03371 Eigenvalues --- 0.03461 0.03499 0.04131 0.04214 0.04593 Eigenvalues --- 0.04678 0.05709 0.05942 0.06042 0.06081 Eigenvalues --- 0.06373 0.06412 0.06778 0.06857 0.07162 Eigenvalues --- 0.07660 0.07698 0.07926 0.08536 0.08853 Eigenvalues --- 0.12888 0.26722 0.26803 0.27486 0.27514 Eigenvalues --- 0.28374 0.28419 0.28507 0.29425 0.33292 Eigenvalues --- 0.34214 0.34226 0.34309 0.36494 0.36499 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12229411D-03 EMin= 1.42001440D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00672438 RMS(Int)= 0.00010610 Iteration 2 RMS(Cart)= 0.00006409 RMS(Int)= 0.00008012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008012 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 -0.00106 0.00000 -0.00791 -0.00789 2.61737 R2 2.03333 0.00039 0.00000 -0.00105 -0.00106 2.03227 R3 2.03010 0.00071 0.00000 -0.00070 -0.00067 2.02943 R4 5.35384 -0.00406 0.00000 -0.03240 -0.03232 5.32152 R5 4.15740 -0.00221 0.00000 0.00000 -0.00003 4.15737 R6 4.95178 -0.00192 0.00000 -0.01194 -0.01195 4.93983 R7 4.82660 -0.00268 0.00000 -0.02617 -0.02620 4.80041 R8 2.62547 -0.00110 0.00000 -0.00801 -0.00800 2.61748 R9 2.03308 -0.00005 0.00000 -0.00013 -0.00013 2.03295 R10 5.35346 -0.00406 0.00000 -0.03236 -0.03228 5.32118 R11 5.35332 -0.00403 0.00000 -0.03221 -0.03213 5.32118 R12 2.03332 0.00040 0.00000 -0.00104 -0.00105 2.03227 R13 2.02999 0.00075 0.00000 -0.00057 -0.00054 2.02945 R14 4.15740 -0.00223 0.00000 0.00000 -0.00003 4.15737 R15 5.35336 -0.00403 0.00000 -0.03224 -0.03216 5.32120 R16 4.95180 -0.00191 0.00000 -0.01187 -0.01187 4.93993 R17 4.82698 -0.00268 0.00000 -0.02617 -0.02620 4.80079 R18 4.95152 -0.00191 0.00000 -0.01190 -0.01190 4.93962 R19 4.95211 -0.00192 0.00000 -0.01201 -0.01202 4.94009 R20 4.82741 -0.00268 0.00000 -0.02623 -0.02625 4.80116 R21 4.82665 -0.00267 0.00000 -0.02611 -0.02614 4.80051 R22 2.62535 -0.00106 0.00000 -0.00790 -0.00789 2.61746 R23 2.03332 0.00039 0.00000 -0.00104 -0.00105 2.03226 R24 2.03003 0.00074 0.00000 -0.00062 -0.00059 2.02945 R25 2.62544 -0.00112 0.00000 -0.00807 -0.00806 2.61738 R26 2.03315 -0.00008 0.00000 -0.00021 -0.00021 2.03295 R27 2.03342 0.00037 0.00000 -0.00114 -0.00114 2.03227 R28 2.03018 0.00069 0.00000 -0.00077 -0.00074 2.02944 A1 2.07706 0.00091 0.00000 0.00772 0.00758 2.08464 A2 2.07484 -0.00032 0.00000 0.00547 0.00510 2.07994 A3 1.48115 -0.00125 0.00000 -0.01440 -0.01432 1.46683 A4 2.19279 -0.00045 0.00000 -0.01218 -0.01212 2.18067 A5 1.59353 -0.00067 0.00000 -0.01479 -0.01468 1.57885 A6 1.98657 0.00015 0.00000 0.00648 0.00628 1.99285 A7 2.25528 0.00019 0.00000 -0.00352 -0.00355 2.25173 A8 1.53555 -0.00028 0.00000 -0.00769 -0.00767 1.52789 A9 1.51051 -0.00022 0.00000 -0.00691 -0.00687 1.50364 A10 1.47797 -0.00043 0.00000 -0.01561 -0.01552 1.46245 A11 1.45169 -0.00061 0.00000 -0.01359 -0.01354 1.43815 A12 2.10987 -0.00014 0.00000 -0.01142 -0.01142 2.09845 A13 0.79900 0.00060 0.00000 0.00417 0.00413 0.80313 A14 0.80567 0.00043 0.00000 0.00473 0.00466 0.81034 A15 0.71076 0.00058 0.00000 0.00404 0.00400 0.71476 A16 2.10308 0.00157 0.00000 0.01010 0.00983 2.11292 A17 2.06289 -0.00060 0.00000 -0.00065 -0.00070 2.06218 A18 1.66047 0.00125 0.00000 0.01440 0.01432 1.67479 A19 2.06278 -0.00060 0.00000 -0.00059 -0.00064 2.06215 A20 1.66030 0.00125 0.00000 0.01443 0.01435 1.67465 A21 1.89768 -0.00022 0.00000 -0.00019 -0.00019 1.89750 A22 1.89789 -0.00022 0.00000 -0.00021 -0.00021 1.89768 A23 0.87968 0.00074 0.00000 0.00551 0.00545 0.88513 A24 2.07698 0.00091 0.00000 0.00773 0.00759 2.08457 A25 2.07452 -0.00031 0.00000 0.00562 0.00524 2.07976 A26 1.48129 -0.00125 0.00000 -0.01444 -0.01436 1.46693 A27 2.19277 -0.00044 0.00000 -0.01221 -0.01215 2.18063 A28 1.59337 -0.00067 0.00000 -0.01483 -0.01472 1.57865 A29 1.98651 0.00015 0.00000 0.00647 0.00626 1.99278 A30 2.25570 0.00019 0.00000 -0.00358 -0.00360 2.25209 A31 1.53573 -0.00029 0.00000 -0.00775 -0.00773 1.52800 A32 1.51109 -0.00023 0.00000 -0.00703 -0.00698 1.50410 A33 1.47808 -0.00044 0.00000 -0.01567 -0.01557 1.46251 A34 1.45235 -0.00063 0.00000 -0.01373 -0.01368 1.43868 A35 2.11030 -0.00014 0.00000 -0.01150 -0.01150 2.09881 A36 0.79902 0.00062 0.00000 0.00419 0.00415 0.80317 A37 0.80563 0.00044 0.00000 0.00479 0.00472 0.81035 A38 0.71069 0.00059 0.00000 0.00407 0.00403 0.71472 A39 0.79900 0.00061 0.00000 0.00420 0.00416 0.80316 A40 0.80555 0.00044 0.00000 0.00482 0.00475 0.81030 A41 1.48127 -0.00125 0.00000 -0.01441 -0.01433 1.46694 A42 2.25553 0.00020 0.00000 -0.00350 -0.00353 2.25200 A43 1.47793 -0.00044 0.00000 -0.01567 -0.01557 1.46236 A44 0.71066 0.00059 0.00000 0.00407 0.00404 0.71469 A45 2.19272 -0.00044 0.00000 -0.01216 -0.01210 2.18062 A46 1.53558 -0.00028 0.00000 -0.00768 -0.00766 1.52792 A47 1.45206 -0.00062 0.00000 -0.01366 -0.01361 1.43845 A48 1.59332 -0.00067 0.00000 -0.01477 -0.01467 1.57865 A49 1.51102 -0.00023 0.00000 -0.00700 -0.00695 1.50407 A50 2.10999 -0.00013 0.00000 -0.01144 -0.01143 2.09855 A51 2.07706 0.00091 0.00000 0.00768 0.00754 2.08460 A52 2.07479 -0.00032 0.00000 0.00550 0.00513 2.07991 A53 1.98641 0.00016 0.00000 0.00654 0.00634 1.99275 A54 0.87959 0.00075 0.00000 0.00554 0.00548 0.88507 A55 1.66030 0.00125 0.00000 0.01441 0.01433 1.67463 A56 1.89808 -0.00022 0.00000 -0.00022 -0.00022 1.89786 A57 1.66029 0.00125 0.00000 0.01445 0.01438 1.67466 A58 1.89790 -0.00022 0.00000 -0.00019 -0.00019 1.89771 A59 2.10324 0.00158 0.00000 0.01003 0.00976 2.11300 A60 2.06271 -0.00060 0.00000 -0.00054 -0.00059 2.06212 A61 2.06278 -0.00060 0.00000 -0.00060 -0.00066 2.06212 A62 0.79903 0.00061 0.00000 0.00420 0.00416 0.80319 A63 0.80567 0.00044 0.00000 0.00476 0.00469 0.81036 A64 1.48131 -0.00125 0.00000 -0.01444 -0.01436 1.46695 A65 2.25545 0.00020 0.00000 -0.00352 -0.00354 2.25191 A66 1.47794 -0.00044 0.00000 -0.01565 -0.01555 1.46239 A67 0.71079 0.00058 0.00000 0.00403 0.00400 0.71479 A68 2.19301 -0.00045 0.00000 -0.01221 -0.01215 2.18086 A69 1.53566 -0.00028 0.00000 -0.00770 -0.00767 1.52799 A70 1.45157 -0.00061 0.00000 -0.01358 -0.01353 1.43805 A71 1.59370 -0.00067 0.00000 -0.01482 -0.01471 1.57899 A72 1.51070 -0.00023 0.00000 -0.00695 -0.00691 1.50379 A73 2.10979 -0.00013 0.00000 -0.01143 -0.01142 2.09837 A74 2.07702 0.00091 0.00000 0.00769 0.00756 2.08457 A75 2.07490 -0.00032 0.00000 0.00544 0.00507 2.07997 A76 1.98639 0.00016 0.00000 0.00657 0.00638 1.99277 D1 -3.10251 -0.00049 0.00000 -0.00808 -0.00811 -3.11062 D2 -0.31554 0.00057 0.00000 0.01957 0.01962 -0.29591 D3 -2.31317 0.00025 0.00000 0.01095 0.01101 -2.30216 D4 0.62494 -0.00190 0.00000 -0.04625 -0.04638 0.57856 D5 -2.87128 -0.00084 0.00000 -0.01860 -0.01864 -2.88992 D6 1.41427 -0.00116 0.00000 -0.02723 -0.02725 1.38702 D7 -0.78935 -0.00074 0.00000 -0.01899 -0.01909 -0.80844 D8 1.99762 0.00032 0.00000 0.00865 0.00865 2.00627 D9 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D10 -1.17635 -0.00041 0.00000 -0.02256 -0.02263 -1.19898 D11 1.61062 0.00064 0.00000 0.00508 0.00511 1.61573 D12 -0.38702 0.00033 0.00000 -0.00354 -0.00350 -0.39052 D13 -1.58805 -0.00112 0.00000 -0.02424 -0.02435 -1.61240 D14 1.19893 -0.00006 0.00000 0.00341 0.00338 1.20231 D15 -0.79871 -0.00038 0.00000 -0.00522 -0.00523 -0.80394 D16 0.39993 -0.00020 0.00000 0.00477 0.00476 0.40469 D17 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D18 2.13092 -0.00016 0.00000 0.00585 0.00583 2.13675 D19 2.55916 -0.00003 0.00000 0.00048 0.00049 2.55965 D20 2.15926 0.00018 0.00000 -0.00435 -0.00434 2.15492 D21 -1.99303 0.00002 0.00000 0.00157 0.00156 -1.99147 D22 -1.68915 -0.00014 0.00000 -0.00552 -0.00555 -1.69470 D23 -2.08905 0.00006 0.00000 -0.01035 -0.01038 -2.09943 D24 0.04184 -0.00010 0.00000 -0.00443 -0.00448 0.03736 D25 3.09924 0.00031 0.00000 -0.00160 -0.00155 3.09769 D26 2.69934 0.00051 0.00000 -0.00643 -0.00638 2.69296 D27 -1.45296 0.00035 0.00000 -0.00051 -0.00048 -1.45344 D28 2.08897 0.00000 0.00000 -0.00285 -0.00281 2.08616 D29 1.68907 0.00020 0.00000 -0.00769 -0.00764 1.68142 D30 -2.46323 0.00004 0.00000 -0.00177 -0.00174 -2.46497 D31 3.10316 0.00049 0.00000 0.00796 0.00799 3.11115 D32 -0.62513 0.00191 0.00000 0.04633 0.04646 -0.57868 D33 0.78943 0.00074 0.00000 0.01897 0.01906 0.80849 D34 1.17682 0.00042 0.00000 0.02255 0.02261 1.19943 D35 1.58812 0.00113 0.00000 0.02427 0.02438 1.61250 D36 0.31617 -0.00057 0.00000 -0.01967 -0.01973 0.29644 D37 2.87106 0.00085 0.00000 0.01870 0.01874 2.88980 D38 -1.99756 -0.00032 0.00000 -0.00867 -0.00866 -2.00622 D39 -1.61017 -0.00064 0.00000 -0.00508 -0.00511 -1.61528 D40 -1.19887 0.00008 0.00000 -0.00336 -0.00334 -1.20221 D41 2.31391 -0.00025 0.00000 -0.01104 -0.01110 2.30280 D42 -1.41439 0.00117 0.00000 0.02733 0.02737 -1.38702 D43 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D44 0.38757 -0.00032 0.00000 0.00355 0.00352 0.39109 D45 0.79887 0.00039 0.00000 0.00527 0.00529 0.80416 D46 -2.69880 -0.00051 0.00000 0.00629 0.00623 -2.69257 D47 -1.68861 -0.00019 0.00000 0.00753 0.00748 -1.68113 D48 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D49 -2.15943 -0.00017 0.00000 0.00428 0.00427 -2.15516 D50 2.08903 -0.00006 0.00000 0.01025 0.01028 2.09931 D51 1.45335 -0.00035 0.00000 0.00049 0.00045 1.45381 D52 2.46354 -0.00003 0.00000 0.00173 0.00170 2.46524 D53 -2.13100 0.00016 0.00000 -0.00587 -0.00585 -2.13685 D54 1.99272 -0.00001 0.00000 -0.00151 -0.00151 1.99121 D55 -0.04200 0.00010 0.00000 0.00446 0.00450 -0.03750 D56 -3.09852 -0.00031 0.00000 0.00152 0.00147 -3.09705 D57 -2.08833 0.00001 0.00000 0.00275 0.00272 -2.08562 D58 -0.39969 0.00020 0.00000 -0.00484 -0.00483 -0.40453 D59 -2.55916 0.00003 0.00000 -0.00049 -0.00049 -2.55965 D60 1.68931 0.00014 0.00000 0.00548 0.00552 1.69483 D61 2.69906 0.00051 0.00000 -0.00633 -0.00628 2.69278 D62 1.68875 0.00020 0.00000 -0.00755 -0.00751 1.68124 D63 -0.00036 0.00000 0.00000 0.00007 0.00007 -0.00029 D64 2.15904 0.00017 0.00000 -0.00430 -0.00428 2.15476 D65 -2.08947 0.00006 0.00000 -0.01020 -0.01023 -2.09970 D66 -1.45322 0.00035 0.00000 -0.00046 -0.00042 -1.45364 D67 -2.46353 0.00004 0.00000 -0.00167 -0.00165 -2.46517 D68 2.13055 -0.00016 0.00000 0.00594 0.00592 2.13647 D69 -1.99324 0.00001 0.00000 0.00158 0.00158 -1.99166 D70 0.04144 -0.00010 0.00000 -0.00432 -0.00437 0.03707 D71 3.09909 0.00031 0.00000 -0.00153 -0.00148 3.09761 D72 2.08879 0.00001 0.00000 -0.00275 -0.00271 2.08608 D73 0.39968 -0.00019 0.00000 0.00487 0.00486 0.40454 D74 2.55908 -0.00002 0.00000 0.00051 0.00051 2.55959 D75 -1.68943 -0.00014 0.00000 -0.00540 -0.00543 -1.69487 D76 -0.39989 0.00019 0.00000 -0.00478 -0.00478 -0.40467 D77 -0.00036 0.00000 0.00000 0.00007 0.00007 -0.00029 D78 -2.13126 0.00016 0.00000 -0.00581 -0.00579 -2.13705 D79 -2.55933 0.00002 0.00000 -0.00044 -0.00045 -2.55978 D80 -2.15980 -0.00017 0.00000 0.00441 0.00439 -2.15541 D81 1.99249 -0.00001 0.00000 -0.00147 -0.00146 1.99102 D82 1.68882 0.00015 0.00000 0.00566 0.00569 1.69451 D83 2.08835 -0.00004 0.00000 0.01051 0.01054 2.09888 D84 -0.04255 0.00011 0.00000 0.00463 0.00468 -0.03787 D85 -3.09876 -0.00031 0.00000 0.00159 0.00155 -3.09721 D86 -2.69922 -0.00051 0.00000 0.00644 0.00639 -2.69283 D87 1.45306 -0.00035 0.00000 0.00057 0.00054 1.45360 D88 -2.08857 0.00000 0.00000 0.00285 0.00281 -2.08576 D89 -1.68904 -0.00019 0.00000 0.00770 0.00766 -1.68139 D90 2.46324 -0.00004 0.00000 0.00183 0.00180 2.46504 D91 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D92 0.78896 0.00074 0.00000 0.01912 0.01921 0.80817 D93 -1.99796 -0.00032 0.00000 -0.00859 -0.00858 -2.00654 D94 0.38738 -0.00033 0.00000 0.00362 0.00358 0.39097 D95 1.17636 0.00042 0.00000 0.02270 0.02276 1.19912 D96 -1.61056 -0.00064 0.00000 -0.00501 -0.00504 -1.61559 D97 0.79860 0.00039 0.00000 0.00537 0.00538 0.80398 D98 1.58757 0.00114 0.00000 0.02445 0.02456 1.61214 D99 -1.19934 0.00008 0.00000 -0.00326 -0.00323 -1.20258 D100 2.31353 -0.00025 0.00000 -0.01088 -0.01095 2.30259 D101 3.10251 0.00050 0.00000 0.00820 0.00823 3.11074 D102 0.31559 -0.00056 0.00000 -0.01951 -0.01956 0.29603 D103 -1.41434 0.00117 0.00000 0.02737 0.02740 -1.38694 D104 -0.62537 0.00191 0.00000 0.04645 0.04658 -0.57879 D105 2.87090 0.00085 0.00000 0.01874 0.01878 2.88968 D106 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D107 -0.38681 0.00032 0.00000 -0.00363 -0.00360 -0.39041 D108 -0.79851 -0.00039 0.00000 -0.00530 -0.00532 -0.80383 D109 -2.31328 0.00025 0.00000 0.01091 0.01098 -2.30230 D110 1.41452 -0.00117 0.00000 -0.02735 -0.02738 1.38714 D111 -0.78898 -0.00074 0.00000 -0.01909 -0.01919 -0.80817 D112 -1.17597 -0.00042 0.00000 -0.02270 -0.02276 -1.19873 D113 -1.58767 -0.00113 0.00000 -0.02437 -0.02448 -1.61214 D114 -3.10244 -0.00049 0.00000 -0.00815 -0.00818 -3.11062 D115 0.62536 -0.00190 0.00000 -0.04641 -0.04654 0.57883 D116 1.99792 0.00032 0.00000 0.00863 0.00862 2.00654 D117 1.61093 0.00064 0.00000 0.00503 0.00505 1.61598 D118 1.19924 -0.00007 0.00000 0.00336 0.00333 1.20257 D119 -0.31554 0.00057 0.00000 0.01958 0.01963 -0.29591 D120 -2.87092 -0.00084 0.00000 -0.01869 -0.01873 -2.88965 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.036277 0.001800 NO RMS Displacement 0.006730 0.001200 NO Predicted change in Energy=-1.109461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064010 -1.205567 0.280358 2 6 0 -1.480752 0.000475 -0.258307 3 6 0 -1.063124 1.206187 0.280555 4 1 0 -1.381167 -2.126156 -0.176236 5 1 0 -1.871643 0.000708 -1.260567 6 1 0 -1.380050 2.127042 -0.175663 7 1 0 -0.892521 1.275398 1.338595 8 1 0 -0.893308 -1.275210 1.338341 9 6 0 1.064094 1.205572 -0.280589 10 6 0 1.481014 -0.000429 0.258155 11 6 0 1.063331 -1.206239 -0.280313 12 1 0 1.381477 2.126210 0.175745 13 1 0 1.872183 -0.000448 1.260309 14 1 0 1.380047 -2.126969 0.176308 15 1 0 0.892519 -1.275938 -1.338279 16 1 0 0.893311 1.275087 -1.338578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385052 0.000000 3 C 2.411753 1.385109 0.000000 4 H 1.075431 2.130542 3.378508 0.000000 5 H 2.117031 1.075789 2.117059 2.437189 0.000000 6 H 3.378478 2.130554 1.075431 4.253198 2.437206 7 H 2.702676 2.126391 1.073939 3.755537 3.056003 8 H 1.073926 2.126440 2.702791 1.804456 3.056048 9 C 3.264518 2.815847 2.199986 4.134078 3.321236 10 C 2.816026 3.006458 2.815859 3.591586 3.680602 11 C 2.199986 2.815848 3.264381 2.613934 3.321400 12 H 4.134258 3.591588 2.614096 5.083178 4.142890 13 H 3.321723 3.680810 3.321432 4.143257 4.513430 14 H 2.614044 3.591528 4.133991 2.783629 4.143080 15 H 2.540265 2.903099 3.550508 2.691256 3.045728 16 H 3.550451 2.903067 2.540468 4.253556 3.045505 6 7 8 9 10 6 H 0.000000 7 H 1.804428 0.000000 8 H 3.755589 2.550608 0.000000 9 C 2.614183 2.540664 3.550583 0.000000 10 C 3.591660 2.903232 2.903322 1.385102 0.000000 11 C 4.134226 3.550317 2.540322 2.411812 1.385058 12 H 2.783796 2.692057 4.253932 1.075428 2.130561 13 H 4.143096 3.045899 3.046153 2.117039 1.075790 14 H 5.083171 4.253420 2.691461 3.378522 2.130509 15 H 4.254000 4.106257 3.217682 2.702969 2.126465 16 H 2.691908 3.218145 4.106327 1.073937 2.126474 11 12 13 14 15 11 C 0.000000 12 H 3.378524 0.000000 13 H 2.117000 2.437159 0.000000 14 H 1.075432 4.253179 2.437078 0.000000 15 H 1.073931 3.755790 3.056023 1.804414 0.000000 16 H 2.702927 1.804409 3.056042 3.755766 2.551025 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 -1.071436 1.205765 -0.249909 2 6 0 -1.472874 -0.000204 0.300415 3 6 0 -1.071012 -1.205989 -0.250144 4 1 0 -1.375267 2.126409 0.215550 5 1 0 -1.835023 -0.000375 1.313416 6 1 0 -1.374972 -2.126789 0.214922 7 1 0 -0.930667 -1.275221 -1.312620 8 1 0 -0.930963 1.275388 -1.312329 9 6 0 1.071344 -1.205783 0.250104 10 6 0 1.472958 0.000146 -0.300304 11 6 0 1.071030 1.206029 0.249864 12 1 0 1.375409 -2.126475 -0.215100 13 1 0 1.835387 0.000101 -1.313206 14 1 0 1.374769 2.126704 -0.215598 15 1 0 0.930473 1.275749 1.312272 16 1 0 0.930791 -1.275276 1.312534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5797643 3.5887559 2.3008312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8404383359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613865247 A.U. after 10 cycles Convg = 0.2784D-08 -V/T = 2.0024 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 0.005169015 -0.001246044 -0.001714464 2 6 0.012070093 0.000005582 -0.001632659 3 6 0.005155418 0.001226605 -0.001713508 4 1 0.001538381 0.000075400 -0.000555304 5 1 -0.000343786 -0.000001893 0.000033723 6 1 0.001556749 -0.000072506 -0.000566173 7 1 0.003453776 -0.000393275 -0.000746300 8 1 0.003434157 0.000398867 -0.000738771 9 6 -0.005185844 0.001240942 0.001712688 10 6 -0.012072352 0.000007399 0.001648594 11 6 -0.005144956 -0.001248014 0.001692133 12 1 -0.001541306 -0.000073773 0.000563641 13 1 0.000336497 0.000001407 -0.000030692 14 1 -0.001543221 0.000074736 0.000559417 15 1 -0.003438933 0.000406741 0.000741781 16 1 -0.003443689 -0.000402174 0.000745893 ------------------------------------------------------------------- Cartesian Forces: Max 0.012072352 RMS 0.003170895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002791934 RMS 0.000712276 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-1.11D-03 R= 1.57D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8286D-01 Trust test= 1.57D+00 RLast= 1.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.01430 0.01729 0.02416 0.02486 0.03162 Eigenvalues --- 0.03435 0.03524 0.03802 0.04143 0.04630 Eigenvalues --- 0.04729 0.04884 0.05871 0.05979 0.06016 Eigenvalues --- 0.06317 0.06376 0.06577 0.06844 0.07185 Eigenvalues --- 0.07701 0.07732 0.07992 0.08622 0.08786 Eigenvalues --- 0.11665 0.26776 0.26865 0.27537 0.27565 Eigenvalues --- 0.28391 0.28415 0.28540 0.29553 0.33193 Eigenvalues --- 0.34238 0.34243 0.35138 0.36497 0.36508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.76287656D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.80761 -1.80761 Iteration 1 RMS(Cart)= 0.01260350 RMS(Int)= 0.00047734 Iteration 2 RMS(Cart)= 0.00021205 RMS(Int)= 0.00042064 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042064 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00002711 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00002934 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00003368 Iteration 4 RMS(Cart)= 0.00000349 RMS(Int)= 0.00003814 Iteration 5 RMS(Cart)= 0.00000272 RMS(Int)= 0.00004205 Iteration 6 RMS(Cart)= 0.00000212 RMS(Int)= 0.00004531 Iteration 7 RMS(Cart)= 0.00000165 RMS(Int)= 0.00004794 Iteration 8 RMS(Cart)= 0.00000129 RMS(Int)= 0.00005004 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00005170 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00005302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61737 0.00037 -0.01426 0.00664 -0.00757 2.60980 R2 2.03227 0.00051 -0.00192 -0.00049 -0.00248 2.02979 R3 2.02943 0.00050 -0.00122 -0.00080 -0.00190 2.02752 R4 5.32152 -0.00279 -0.05843 0.00125 -0.05676 5.26476 R5 4.15737 -0.00245 -0.00005 0.00000 0.00000 4.15737 R6 4.93983 -0.00190 -0.02160 -0.00390 -0.02545 4.91437 R7 4.80041 -0.00228 -0.04735 -0.00211 -0.04946 4.75095 R8 2.61748 0.00037 -0.01446 0.00678 -0.00762 2.60985 R9 2.03295 0.00009 -0.00024 0.00095 0.00071 2.03366 R10 5.32118 -0.00279 -0.05836 0.00127 -0.05667 5.26451 R11 5.32118 -0.00278 -0.05808 0.00114 -0.05652 5.26466 R12 2.03227 0.00052 -0.00190 -0.00050 -0.00247 2.02980 R13 2.02945 0.00050 -0.00098 -0.00105 -0.00192 2.02753 R14 4.15737 -0.00246 -0.00005 0.00000 0.00000 4.15737 R15 5.32120 -0.00279 -0.05813 0.00112 -0.05660 5.26460 R16 4.93993 -0.00190 -0.02146 -0.00400 -0.02541 4.91451 R17 4.80079 -0.00229 -0.04735 -0.00222 -0.04956 4.75123 R18 4.93962 -0.00190 -0.02152 -0.00393 -0.02540 4.91422 R19 4.94009 -0.00191 -0.02172 -0.00399 -0.02566 4.91443 R20 4.80116 -0.00229 -0.04745 -0.00230 -0.04974 4.75142 R21 4.80051 -0.00228 -0.04725 -0.00215 -0.04939 4.75112 R22 2.61746 0.00037 -0.01426 0.00661 -0.00759 2.60987 R23 2.03226 0.00052 -0.00190 -0.00050 -0.00247 2.02980 R24 2.02945 0.00050 -0.00106 -0.00098 -0.00192 2.02753 R25 2.61738 0.00037 -0.01456 0.00693 -0.00757 2.60981 R26 2.03295 0.00009 -0.00037 0.00108 0.00071 2.03366 R27 2.03227 0.00052 -0.00207 -0.00035 -0.00248 2.02979 R28 2.02944 0.00050 -0.00134 -0.00069 -0.00192 2.02752 A1 2.08464 0.00045 0.01370 -0.00144 0.01148 2.09612 A2 2.07994 -0.00027 0.00922 0.00172 0.00893 2.08887 A3 1.46683 -0.00091 -0.02588 -0.00147 -0.02696 1.43987 A4 2.18067 -0.00016 -0.02191 -0.00112 -0.02275 2.15792 A5 1.57885 -0.00046 -0.02654 -0.00185 -0.02786 1.55099 A6 1.99285 0.00012 0.01135 0.00228 0.01258 2.00542 A7 2.25173 0.00044 -0.00641 -0.00068 -0.00725 2.24448 A8 1.52789 -0.00012 -0.01386 -0.00110 -0.01486 1.51303 A9 1.50364 -0.00013 -0.01241 -0.00272 -0.01492 1.48873 A10 1.46245 -0.00021 -0.02805 -0.00194 -0.02952 1.43293 A11 1.43815 -0.00029 -0.02448 -0.00177 -0.02599 1.41216 A12 2.09845 0.00017 -0.02064 -0.00091 -0.02156 2.07689 A13 0.80313 0.00068 0.00746 0.00107 0.00832 0.81145 A14 0.81034 0.00054 0.00843 0.00166 0.00971 0.82004 A15 0.71476 0.00053 0.00723 0.00082 0.00785 0.72261 A16 2.11292 0.00094 0.01778 -0.00088 0.01546 2.12837 A17 2.06218 -0.00037 -0.00127 0.00090 -0.00066 2.06152 A18 1.67479 0.00091 0.02589 0.00147 0.02695 1.70174 A19 2.06215 -0.00037 -0.00116 0.00083 -0.00061 2.06153 A20 1.67465 0.00091 0.02594 0.00147 0.02702 1.70166 A21 1.89750 -0.00011 -0.00034 0.00025 -0.00009 1.89740 A22 1.89768 -0.00011 -0.00038 0.00024 -0.00015 1.89754 A23 0.88513 0.00088 0.00985 0.00201 0.01154 0.89666 A24 2.08457 0.00045 0.01373 -0.00139 0.01154 2.09611 A25 2.07976 -0.00027 0.00948 0.00164 0.00909 2.08886 A26 1.46693 -0.00091 -0.02596 -0.00144 -0.02701 1.43992 A27 2.18063 -0.00016 -0.02196 -0.00112 -0.02281 2.15782 A28 1.57865 -0.00046 -0.02661 -0.00181 -0.02789 1.55077 A29 1.99278 0.00012 0.01132 0.00233 0.01258 2.00536 A30 2.25209 0.00044 -0.00652 -0.00077 -0.00745 2.24465 A31 1.52800 -0.00012 -0.01397 -0.00111 -0.01498 1.51302 A32 1.50410 -0.00013 -0.01262 -0.00270 -0.01511 1.48900 A33 1.46251 -0.00021 -0.02815 -0.00194 -0.02961 1.43290 A34 1.43868 -0.00029 -0.02473 -0.00177 -0.02623 1.41245 A35 2.09881 0.00017 -0.02078 -0.00098 -0.02176 2.07705 A36 0.80317 0.00068 0.00750 0.00100 0.00829 0.81146 A37 0.81035 0.00054 0.00853 0.00154 0.00969 0.82004 A38 0.71472 0.00053 0.00729 0.00077 0.00785 0.72258 A39 0.80316 0.00068 0.00753 0.00100 0.00832 0.81148 A40 0.81030 0.00054 0.00859 0.00155 0.00975 0.82005 A41 1.46694 -0.00091 -0.02591 -0.00147 -0.02699 1.43995 A42 2.25200 0.00044 -0.00637 -0.00076 -0.00729 2.24471 A43 1.46236 -0.00021 -0.02815 -0.00191 -0.02959 1.43277 A44 0.71469 0.00054 0.00730 0.00077 0.00786 0.72256 A45 2.18062 -0.00016 -0.02188 -0.00114 -0.02275 2.15787 A46 1.52792 -0.00012 -0.01384 -0.00112 -0.01486 1.51307 A47 1.43845 -0.00029 -0.02460 -0.00176 -0.02610 1.41236 A48 1.57865 -0.00046 -0.02651 -0.00183 -0.02781 1.55084 A49 1.50407 -0.00013 -0.01257 -0.00268 -0.01503 1.48904 A50 2.09855 0.00017 -0.02067 -0.00095 -0.02163 2.07692 A51 2.08460 0.00045 0.01363 -0.00134 0.01150 2.09611 A52 2.07991 -0.00027 0.00927 0.00164 0.00889 2.08881 A53 1.99275 0.00012 0.01146 0.00226 0.01267 2.00542 A54 0.88507 0.00088 0.00991 0.00198 0.01158 0.89665 A55 1.67463 0.00091 0.02591 0.00148 0.02699 1.70163 A56 1.89786 -0.00011 -0.00040 0.00025 -0.00016 1.89770 A57 1.67466 0.00091 0.02599 0.00145 0.02703 1.70170 A58 1.89771 -0.00011 -0.00035 0.00019 -0.00017 1.89754 A59 2.11300 0.00094 0.01765 -0.00087 0.01533 2.12833 A60 2.06212 -0.00037 -0.00107 0.00077 -0.00059 2.06153 A61 2.06212 -0.00037 -0.00119 0.00094 -0.00053 2.06159 A62 0.80319 0.00068 0.00751 0.00098 0.00828 0.81147 A63 0.81036 0.00054 0.00848 0.00159 0.00969 0.82005 A64 1.46695 -0.00092 -0.02597 -0.00148 -0.02704 1.43990 A65 2.25191 0.00044 -0.00640 -0.00077 -0.00732 2.24459 A66 1.46239 -0.00021 -0.02811 -0.00192 -0.02957 1.43283 A67 0.71479 0.00053 0.00723 0.00079 0.00782 0.72261 A68 2.18086 -0.00017 -0.02196 -0.00119 -0.02288 2.15798 A69 1.52799 -0.00012 -0.01387 -0.00112 -0.01489 1.51310 A70 1.43805 -0.00029 -0.02445 -0.00179 -0.02599 1.41206 A71 1.57899 -0.00046 -0.02659 -0.00188 -0.02794 1.55105 A72 1.50379 -0.00013 -0.01248 -0.00270 -0.01497 1.48882 A73 2.09837 0.00017 -0.02064 -0.00094 -0.02160 2.07678 A74 2.08457 0.00045 0.01366 -0.00133 0.01154 2.09611 A75 2.07997 -0.00027 0.00917 0.00174 0.00889 2.08886 A76 1.99277 0.00012 0.01153 0.00220 0.01267 2.00543 D1 -3.11062 -0.00038 -0.01466 0.00077 -0.01399 -3.12461 D2 -0.29591 0.00023 0.03547 0.00387 0.03964 -0.25628 D3 -2.30216 -0.00009 0.01991 0.00231 0.02253 -2.27963 D4 0.57856 -0.00102 -0.08383 -0.00504 -0.08950 0.48907 D5 -2.88992 -0.00041 -0.03370 -0.00194 -0.03586 -2.92578 D6 1.38702 -0.00073 -0.04927 -0.00350 -0.05297 1.33405 D7 -0.80844 -0.00029 -0.03450 -0.00156 -0.03648 -0.84491 D8 2.00627 0.00032 0.01563 0.00155 0.01716 2.02342 D9 0.00002 0.00000 0.00006 -0.00001 0.00005 0.00007 D10 -1.19898 -0.00027 -0.04090 -0.00316 -0.04433 -1.24331 D11 1.61573 0.00034 0.00923 -0.00006 0.00930 1.62503 D12 -0.39052 0.00002 -0.00634 -0.00162 -0.00780 -0.39832 D13 -1.61240 -0.00080 -0.04402 -0.00335 -0.04788 -1.66027 D14 1.20231 -0.00019 0.00611 -0.00025 0.00576 1.20806 D15 -0.80394 -0.00051 -0.00946 -0.00181 -0.01135 -0.81529 D16 0.40469 -0.00015 0.00860 0.00119 0.00978 0.41447 D17 -0.00004 0.00000 -0.00013 0.00003 -0.00010 -0.00014 D18 2.13675 -0.00002 0.01054 0.00166 0.01213 2.14888 D19 2.55965 -0.00018 0.00088 -0.00236 -0.00144 2.55822 D20 2.15492 -0.00003 -0.00785 -0.00352 -0.01131 2.14360 D21 -1.99147 -0.00005 0.00282 -0.00189 0.00091 -1.99056 D22 -1.69470 -0.00008 -0.01004 -0.00120 -0.01145 -1.70615 D23 -2.09943 0.00007 -0.01877 -0.00236 -0.02133 -2.12076 D24 0.03736 0.00005 -0.00810 -0.00073 -0.00910 0.02826 D25 3.09769 0.00014 -0.00280 -0.00057 -0.00314 3.09455 D26 2.69296 0.00028 -0.01153 -0.00173 -0.01302 2.67994 D27 -1.45344 0.00026 -0.00086 -0.00010 -0.00080 -1.45423 D28 2.08616 -0.00001 -0.00509 -0.00032 -0.00521 2.08094 D29 1.68142 0.00013 -0.01381 -0.00148 -0.01509 1.66633 D30 -2.46497 0.00011 -0.00315 0.00015 -0.00287 -2.46783 D31 3.11115 0.00038 0.01444 -0.00082 0.01372 3.12486 D32 -0.57868 0.00102 0.08398 0.00503 0.08964 -0.48904 D33 0.80849 0.00029 0.03445 0.00158 0.03645 0.84494 D34 1.19943 0.00027 0.04087 0.00309 0.04422 1.24365 D35 1.61250 0.00080 0.04408 0.00325 0.04784 1.66034 D36 0.29644 -0.00023 -0.03567 -0.00394 -0.03991 0.25653 D37 2.88980 0.00041 0.03387 0.00191 0.03602 2.92581 D38 -2.00622 -0.00032 -0.01565 -0.00154 -0.01717 -2.02340 D39 -1.61528 -0.00034 -0.00924 -0.00003 -0.00940 -1.62468 D40 -1.20221 0.00019 -0.00603 0.00014 -0.00579 -1.20799 D41 2.30280 0.00008 -0.02007 -0.00242 -0.02280 2.28000 D42 -1.38702 0.00073 0.04947 0.00344 0.05312 -1.33390 D43 0.00015 0.00000 -0.00006 -0.00001 -0.00007 0.00007 D44 0.39109 -0.00002 0.00636 0.00149 0.00770 0.39879 D45 0.80416 0.00051 0.00957 0.00166 0.01132 0.81548 D46 -2.69257 -0.00029 0.01127 0.00170 0.01273 -2.67984 D47 -1.68113 -0.00013 0.01352 0.00149 0.01480 -1.66633 D48 -0.00004 0.00000 -0.00013 0.00003 -0.00010 -0.00014 D49 -2.15516 0.00003 0.00772 0.00348 0.01115 -2.14401 D50 2.09931 -0.00007 0.01859 0.00234 0.02112 2.12043 D51 1.45381 -0.00027 0.00082 -0.00007 0.00059 1.45440 D52 2.46524 -0.00012 0.00308 -0.00028 0.00266 2.46791 D53 -2.13685 0.00002 -0.01057 -0.00174 -0.01224 -2.14909 D54 1.99121 0.00005 -0.00272 0.00171 -0.00099 1.99023 D55 -0.03750 -0.00005 0.00814 0.00057 0.00898 -0.02851 D56 -3.09705 -0.00014 0.00266 0.00047 0.00290 -3.09415 D57 -2.08562 0.00001 0.00491 0.00026 0.00497 -2.08064 D58 -0.40453 0.00014 -0.00874 -0.00120 -0.00993 -0.41445 D59 -2.55965 0.00018 -0.00089 0.00225 0.00132 -2.55832 D60 1.69483 0.00008 0.00998 0.00111 0.01129 1.70612 D61 2.69278 0.00028 -0.01135 -0.00170 -0.01281 2.67996 D62 1.68124 0.00013 -0.01357 -0.00151 -0.01487 1.66637 D63 -0.00029 0.00000 0.00012 0.00002 0.00014 -0.00015 D64 2.15476 -0.00003 -0.00774 -0.00343 -0.01112 2.14364 D65 -2.09970 0.00007 -0.01849 -0.00238 -0.02107 -2.12077 D66 -1.45364 0.00026 -0.00076 -0.00001 -0.00060 -1.45425 D67 -2.46517 0.00012 -0.00298 0.00018 -0.00266 -2.46784 D68 2.13647 -0.00002 0.01071 0.00171 0.01235 2.14882 D69 -1.99166 -0.00005 0.00285 -0.00174 0.00109 -1.99057 D70 0.03707 0.00005 -0.00790 -0.00069 -0.00887 0.02820 D71 3.09761 0.00014 -0.00268 -0.00058 -0.00303 3.09458 D72 2.08608 -0.00001 -0.00490 -0.00039 -0.00509 2.08099 D73 0.40454 -0.00015 0.00879 0.00115 0.00993 0.41447 D74 2.55959 -0.00018 0.00093 -0.00230 -0.00134 2.55826 D75 -1.69487 -0.00008 -0.00982 -0.00126 -0.01129 -1.70616 D76 -0.40467 0.00015 -0.00864 -0.00116 -0.00979 -0.41446 D77 -0.00029 0.00000 0.00012 0.00002 0.00014 -0.00015 D78 -2.13705 0.00002 -0.01046 -0.00176 -0.01215 -2.14920 D79 -2.55978 0.00018 -0.00081 0.00234 0.00149 -2.55829 D80 -2.15541 0.00003 0.00794 0.00353 0.01143 -2.14398 D81 1.99102 0.00005 -0.00264 0.00174 -0.00087 1.99015 D82 1.69451 0.00008 0.01029 0.00114 0.01163 1.70614 D83 2.09888 -0.00006 0.01905 0.00232 0.02157 2.12045 D84 -0.03787 -0.00004 0.00846 0.00054 0.00927 -0.02860 D85 -3.09721 -0.00014 0.00280 0.00051 0.00308 -3.09413 D86 -2.69283 -0.00028 0.01155 0.00170 0.01301 -2.67982 D87 1.45360 -0.00027 0.00097 -0.00009 0.00071 1.45431 D88 -2.08576 0.00001 0.00508 0.00029 0.00518 -2.08058 D89 -1.68139 -0.00013 0.01384 0.00148 0.01511 -1.66627 D90 2.46504 -0.00011 0.00326 -0.00030 0.00282 2.46786 D91 0.00002 0.00000 0.00006 -0.00001 0.00005 0.00007 D92 0.80817 0.00030 0.03473 0.00156 0.03671 0.84488 D93 -2.00654 -0.00032 -0.01552 -0.00154 -0.01704 -2.02358 D94 0.39097 -0.00002 0.00648 0.00148 0.00781 0.39878 D95 1.19912 0.00027 0.04115 0.00306 0.04447 1.24359 D96 -1.61559 -0.00034 -0.00910 -0.00004 -0.00927 -1.62486 D97 0.80398 0.00051 0.00973 0.00167 0.01149 0.81547 D98 1.61214 0.00081 0.04440 0.00324 0.04815 1.66028 D99 -1.20258 0.00019 -0.00585 0.00014 -0.00560 -1.20817 D100 2.30259 0.00009 -0.01979 -0.00240 -0.02250 2.28009 D101 3.11074 0.00038 0.01488 -0.00083 0.01416 3.12490 D102 0.29603 -0.00023 -0.03537 -0.00393 -0.03959 0.25644 D103 -1.38694 0.00073 0.04953 0.00342 0.05316 -1.33378 D104 -0.57879 0.00102 0.08420 0.00500 0.08982 -0.48897 D105 2.88968 0.00041 0.03395 0.00190 0.03608 2.92576 D106 0.00015 0.00000 -0.00006 -0.00001 -0.00007 0.00007 D107 -0.39041 0.00002 -0.00651 -0.00154 -0.00790 -0.39831 D108 -0.80383 -0.00051 -0.00962 -0.00174 -0.01146 -0.81528 D109 -2.30230 -0.00009 0.01984 0.00238 0.02254 -2.27977 D110 1.38714 -0.00073 -0.04950 -0.00348 -0.05319 1.33395 D111 -0.80817 -0.00029 -0.03468 -0.00159 -0.03668 -0.84485 D112 -1.19873 -0.00027 -0.04114 -0.00311 -0.04451 -1.24324 D113 -1.61214 -0.00080 -0.04425 -0.00332 -0.04807 -1.66021 D114 -3.11062 -0.00038 -0.01479 0.00081 -0.01408 -3.12470 D115 0.57883 -0.00102 -0.08412 -0.00506 -0.08980 0.48903 D116 2.00654 0.00032 0.01559 0.00148 0.01705 2.02359 D117 1.61598 0.00034 0.00914 -0.00004 0.00922 1.62520 D118 1.20257 -0.00019 0.00602 -0.00025 0.00566 1.20823 D119 -0.29591 0.00023 0.03549 0.00387 0.03966 -0.25625 D120 -2.88965 -0.00041 -0.03385 -0.00199 -0.03607 -2.92571 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.064523 0.001800 NO RMS Displacement 0.012590 0.001200 NO Predicted change in Energy=-1.292434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063269 -1.207289 0.282979 2 6 0 -1.447492 0.000461 -0.265663 3 6 0 -1.062470 1.207897 0.283176 4 1 0 -1.366949 -2.129001 -0.177413 5 1 0 -1.837667 0.000661 -1.268607 6 1 0 -1.365745 2.129877 -0.176952 7 1 0 -0.860082 1.273049 1.334821 8 1 0 -0.860948 -1.272756 1.334614 9 6 0 1.063366 1.207235 -0.283179 10 6 0 1.447693 -0.000433 0.265659 11 6 0 1.062673 -1.207933 -0.282980 12 1 0 1.367260 2.129034 0.176901 13 1 0 1.838039 -0.000440 1.268537 14 1 0 1.365874 -2.129837 0.177343 15 1 0 0.860211 -1.273232 -1.334596 16 1 0 0.860908 1.272428 -1.334805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381049 0.000000 3 C 2.415186 1.381075 0.000000 4 H 1.074120 2.132811 3.382267 0.000000 5 H 2.113351 1.076166 2.113381 2.438799 0.000000 6 H 3.382263 2.132830 1.074123 4.258878 2.438849 7 H 2.701802 2.127459 1.072923 3.757354 3.058183 8 H 1.072920 2.127441 2.701809 1.809811 3.058159 9 C 3.266961 2.785861 2.199986 4.128933 3.292854 10 C 2.785988 2.943535 2.785908 3.556588 3.625957 11 C 2.199986 2.785937 3.266955 2.600494 3.293043 12 H 4.129137 3.556616 2.600649 5.072701 4.109869 13 H 3.293235 3.626084 3.293017 4.110169 4.466309 14 H 2.600574 3.556606 4.128985 2.755752 4.110045 15 H 2.514094 2.844363 3.531272 2.651726 2.984243 16 H 3.531101 2.844235 2.514241 4.227602 2.983971 6 7 8 9 10 6 H 0.000000 7 H 1.809781 0.000000 8 H 3.757335 2.545806 0.000000 9 C 2.600603 2.514341 3.531373 0.000000 10 C 3.556622 2.844414 2.844521 1.381083 0.000000 11 C 4.129095 3.531224 2.514186 2.415168 1.381051 12 H 2.755817 2.652271 4.228166 1.074122 2.132833 13 H 4.109977 2.984296 2.984574 2.113390 1.076167 14 H 5.072714 4.227797 2.651905 3.382253 2.132804 15 H 4.228021 4.070472 3.176015 2.701752 2.127432 16 H 2.652136 3.176274 4.070449 1.072920 2.127435 11 12 13 14 15 11 C 0.000000 12 H 3.382250 0.000000 13 H 2.113395 2.438844 0.000000 14 H 1.074120 4.258871 2.438848 0.000000 15 H 1.072917 3.757277 3.058177 1.809814 0.000000 16 H 2.701710 1.809813 3.058164 3.757258 2.545660 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 -1.070461 1.207604 -0.253224 2 6 0 -1.439603 -0.000026 0.305935 3 6 0 -1.070413 -1.207582 -0.253417 4 1 0 -1.360896 2.129410 0.215449 5 1 0 -1.801650 -0.000104 1.319373 6 1 0 -1.361019 -2.129468 0.215001 7 1 0 -0.897460 -1.272799 -1.310298 8 1 0 -0.897534 1.273006 -1.310095 9 6 0 1.070394 -1.207575 0.253417 10 6 0 1.439634 -0.000027 -0.305941 11 6 0 1.070440 1.207593 0.253212 12 1 0 1.361051 -2.129469 -0.214951 13 1 0 1.801852 -0.000144 -1.319318 14 1 0 1.360967 2.129402 -0.215400 15 1 0 0.897412 1.272956 1.310065 16 1 0 0.897329 -1.272704 1.310283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638049 3.6638058 2.3308836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7440525863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615178560 A.U. after 10 cycles Convg = 0.5563D-08 -V/T = 2.0021 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 0.010788700 -0.000172771 -0.002493080 2 6 -0.000269407 0.000000331 -0.000509799 3 6 0.010793041 0.000168400 -0.002505889 4 1 0.000163320 -0.000030749 -0.000306123 5 1 -0.000009755 0.000002138 0.000132432 6 1 0.000170494 0.000028949 -0.000312227 7 1 0.000186319 0.000001884 0.000020389 8 1 0.000180846 -0.000005535 0.000021716 9 6 -0.010793466 0.000163148 0.002512008 10 6 0.000268531 0.000010820 0.000501919 11 6 -0.010783212 -0.000165117 0.002501372 12 1 -0.000171941 0.000031155 0.000308738 13 1 0.000004648 -0.000003011 -0.000132610 14 1 -0.000167668 -0.000032381 0.000306197 15 1 -0.000178094 -0.000006786 -0.000023744 16 1 -0.000182356 0.000009527 -0.000021299 ------------------------------------------------------------------- Cartesian Forces: Max 0.010793466 RMS 0.003202083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002507953 RMS 0.000507055 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-03 DEPred=-1.29D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4853D-01 1.1156D+00 Trust test= 1.02D+00 RLast= 3.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.01449 0.01706 0.02438 0.02531 0.03152 Eigenvalues --- 0.03389 0.03568 0.03829 0.04156 0.04694 Eigenvalues --- 0.04831 0.04947 0.05748 0.05868 0.05902 Eigenvalues --- 0.06202 0.06316 0.06482 0.06785 0.07216 Eigenvalues --- 0.07797 0.07829 0.08131 0.08536 0.08896 Eigenvalues --- 0.11624 0.26865 0.26975 0.27632 0.27661 Eigenvalues --- 0.28410 0.28420 0.28603 0.29679 0.32996 Eigenvalues --- 0.34264 0.34267 0.35326 0.36497 0.36508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.39857170D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12124 -0.31067 0.18943 Iteration 1 RMS(Cart)= 0.00048365 RMS(Int)= 0.00003696 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003695 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60980 0.00074 0.00058 -0.00002 0.00055 2.61035 R2 2.02979 0.00072 -0.00010 0.00033 0.00023 2.03002 R3 2.02752 0.00037 -0.00010 0.00017 0.00005 2.02758 R4 5.26476 -0.00146 -0.00076 0.00040 -0.00039 5.26436 R5 4.15737 -0.00251 0.00001 0.00000 0.00003 4.15740 R6 4.91437 -0.00144 -0.00082 -0.00105 -0.00187 4.91251 R7 4.75095 -0.00142 -0.00103 -0.00034 -0.00135 4.74960 R8 2.60985 0.00074 0.00059 -0.00004 0.00054 2.61039 R9 2.03366 -0.00012 0.00011 -0.00047 -0.00036 2.03330 R10 5.26451 -0.00146 -0.00075 0.00042 -0.00037 5.26415 R11 5.26466 -0.00145 -0.00077 0.00042 -0.00037 5.26429 R12 2.02980 0.00072 -0.00010 0.00032 0.00022 2.03002 R13 2.02753 0.00037 -0.00013 0.00020 0.00005 2.02758 R14 4.15737 -0.00251 0.00001 0.00000 0.00003 4.15740 R15 5.26460 -0.00146 -0.00077 0.00043 -0.00037 5.26423 R16 4.91451 -0.00145 -0.00083 -0.00107 -0.00189 4.91262 R17 4.75123 -0.00142 -0.00105 -0.00038 -0.00140 4.74983 R18 4.91422 -0.00144 -0.00082 -0.00102 -0.00184 4.91238 R19 4.91443 -0.00145 -0.00084 -0.00105 -0.00188 4.91255 R20 4.75142 -0.00142 -0.00106 -0.00039 -0.00143 4.74999 R21 4.75112 -0.00142 -0.00104 -0.00036 -0.00137 4.74975 R22 2.60987 0.00074 0.00057 -0.00004 0.00053 2.61040 R23 2.02980 0.00072 -0.00010 0.00032 0.00023 2.03002 R24 2.02753 0.00037 -0.00012 0.00019 0.00006 2.02758 R25 2.60981 0.00074 0.00061 -0.00005 0.00054 2.61035 R26 2.03366 -0.00012 0.00013 -0.00049 -0.00037 2.03329 R27 2.02979 0.00072 -0.00008 0.00031 0.00023 2.03002 R28 2.02752 0.00037 -0.00009 0.00016 0.00006 2.02757 A1 2.09612 -0.00026 -0.00004 -0.00067 -0.00065 2.09548 A2 2.08887 -0.00005 0.00012 0.00024 0.00053 2.08940 A3 1.43987 -0.00001 -0.00056 0.00024 -0.00035 1.43952 A4 2.15792 0.00040 -0.00046 0.00042 -0.00007 2.15784 A5 1.55099 0.00001 -0.00060 0.00025 -0.00040 1.55059 A6 2.00542 -0.00003 0.00034 0.00078 0.00121 2.00663 A7 2.24448 0.00057 -0.00021 -0.00080 -0.00100 2.24348 A8 1.51303 0.00017 -0.00035 -0.00019 -0.00055 1.51248 A9 1.48873 0.00009 -0.00051 -0.00109 -0.00162 1.48711 A10 1.43293 0.00019 -0.00064 -0.00009 -0.00078 1.43215 A11 1.41216 0.00018 -0.00059 -0.00072 -0.00133 1.41083 A12 2.07689 0.00059 -0.00045 -0.00020 -0.00065 2.07624 A13 0.81145 0.00045 0.00023 -0.00008 0.00016 0.81161 A14 0.82004 0.00045 0.00029 0.00006 0.00038 0.82042 A15 0.72261 0.00042 0.00019 0.00039 0.00060 0.72321 A16 2.12837 -0.00019 0.00001 -0.00014 0.00000 2.12838 A17 2.06152 0.00006 0.00005 0.00004 0.00012 2.06164 A18 1.70174 0.00001 0.00055 -0.00025 0.00035 1.70209 A19 2.06153 0.00006 0.00005 0.00002 0.00009 2.06162 A20 1.70166 0.00001 0.00056 -0.00024 0.00036 1.70202 A21 1.89740 0.00011 0.00002 0.00010 0.00013 1.89753 A22 1.89754 0.00011 0.00002 0.00010 0.00012 1.89766 A23 0.89666 0.00049 0.00037 -0.00012 0.00027 0.89694 A24 2.09611 -0.00026 -0.00004 -0.00066 -0.00064 2.09547 A25 2.08886 -0.00005 0.00011 0.00022 0.00050 2.08936 A26 1.43992 -0.00001 -0.00055 0.00023 -0.00036 1.43956 A27 2.15782 0.00040 -0.00046 0.00043 -0.00007 2.15775 A28 1.55077 0.00001 -0.00059 0.00026 -0.00038 1.55039 A29 2.00536 -0.00003 0.00034 0.00081 0.00124 2.00660 A30 2.24465 0.00056 -0.00022 -0.00082 -0.00103 2.24361 A31 1.51302 0.00017 -0.00035 -0.00020 -0.00056 1.51246 A32 1.48900 0.00009 -0.00051 -0.00113 -0.00166 1.48734 A33 1.43290 0.00019 -0.00064 -0.00011 -0.00080 1.43210 A34 1.41245 0.00017 -0.00059 -0.00075 -0.00136 1.41108 A35 2.07705 0.00059 -0.00046 -0.00021 -0.00068 2.07637 A36 0.81146 0.00045 0.00022 -0.00008 0.00016 0.81162 A37 0.82004 0.00045 0.00028 0.00007 0.00038 0.82042 A38 0.72258 0.00042 0.00019 0.00040 0.00060 0.72318 A39 0.81148 0.00045 0.00022 -0.00008 0.00015 0.81163 A40 0.82005 0.00045 0.00028 0.00006 0.00037 0.82042 A41 1.43995 -0.00001 -0.00056 0.00024 -0.00036 1.43959 A42 2.24471 0.00056 -0.00022 -0.00083 -0.00104 2.24367 A43 1.43277 0.00019 -0.00064 -0.00009 -0.00077 1.43200 A44 0.72256 0.00042 0.00019 0.00041 0.00061 0.72317 A45 2.15787 0.00040 -0.00047 0.00043 -0.00007 2.15780 A46 1.51307 0.00017 -0.00035 -0.00020 -0.00057 1.51250 A47 1.41236 0.00017 -0.00059 -0.00075 -0.00136 1.41099 A48 1.55084 0.00001 -0.00059 0.00025 -0.00039 1.55045 A49 1.48904 0.00009 -0.00051 -0.00112 -0.00165 1.48739 A50 2.07692 0.00059 -0.00046 -0.00020 -0.00066 2.07626 A51 2.09611 -0.00026 -0.00003 -0.00066 -0.00063 2.09548 A52 2.08881 -0.00005 0.00011 0.00025 0.00053 2.08934 A53 2.00542 -0.00003 0.00033 0.00077 0.00120 2.00662 A54 0.89665 0.00049 0.00037 -0.00012 0.00027 0.89692 A55 1.70163 0.00001 0.00056 -0.00023 0.00036 1.70199 A56 1.89770 0.00011 0.00002 0.00007 0.00009 1.89779 A57 1.70170 0.00001 0.00055 -0.00023 0.00036 1.70205 A58 1.89754 0.00011 0.00002 0.00010 0.00011 1.89765 A59 2.12833 -0.00019 0.00001 -0.00011 0.00003 2.12836 A60 2.06153 0.00006 0.00004 0.00004 0.00010 2.06163 A61 2.06159 0.00006 0.00006 -0.00001 0.00007 2.06166 A62 0.81147 0.00045 0.00022 -0.00008 0.00015 0.81162 A63 0.82005 0.00045 0.00029 0.00006 0.00038 0.82043 A64 1.43990 -0.00001 -0.00056 0.00024 -0.00036 1.43955 A65 2.24459 0.00056 -0.00022 -0.00081 -0.00102 2.24357 A66 1.43283 0.00019 -0.00064 -0.00009 -0.00077 1.43206 A67 0.72261 0.00042 0.00019 0.00040 0.00060 0.72321 A68 2.15798 0.00040 -0.00047 0.00041 -0.00009 2.15790 A69 1.51310 0.00017 -0.00035 -0.00020 -0.00056 1.51254 A70 1.41206 0.00018 -0.00059 -0.00071 -0.00132 1.41074 A71 1.55105 0.00001 -0.00060 0.00024 -0.00040 1.55064 A72 1.48882 0.00009 -0.00051 -0.00110 -0.00163 1.48719 A73 2.07678 0.00059 -0.00045 -0.00018 -0.00064 2.07614 A74 2.09611 -0.00026 -0.00003 -0.00066 -0.00063 2.09548 A75 2.08886 -0.00005 0.00012 0.00024 0.00053 2.08938 A76 2.00543 -0.00003 0.00033 0.00078 0.00120 2.00663 D1 -3.12461 -0.00013 -0.00016 0.00131 0.00117 -3.12344 D2 -0.25628 -0.00043 0.00109 0.00099 0.00205 -0.25422 D3 -2.27963 -0.00059 0.00065 0.00101 0.00163 -2.27800 D4 0.48907 0.00070 -0.00207 0.00027 -0.00175 0.48731 D5 -2.92578 0.00040 -0.00082 -0.00006 -0.00087 -2.92665 D6 1.33405 0.00024 -0.00126 -0.00004 -0.00129 1.33275 D7 -0.84491 0.00046 -0.00081 0.00029 -0.00047 -0.84538 D8 2.02342 0.00016 0.00044 -0.00003 0.00041 2.02384 D9 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D10 -1.24331 0.00022 -0.00109 0.00079 -0.00026 -1.24357 D11 1.62503 -0.00008 0.00016 0.00047 0.00062 1.62565 D12 -0.39832 -0.00024 -0.00028 0.00049 0.00019 -0.39813 D13 -1.66027 0.00000 -0.00119 0.00025 -0.00089 -1.66116 D14 1.20806 -0.00030 0.00006 -0.00007 0.00000 1.20806 D15 -0.81529 -0.00046 -0.00039 -0.00005 -0.00043 -0.81572 D16 0.41447 -0.00005 0.00028 -0.00008 0.00021 0.41468 D17 -0.00014 0.00000 0.00000 0.00002 0.00003 -0.00011 D18 2.14888 0.00011 0.00037 -0.00002 0.00035 2.14923 D19 2.55822 -0.00021 -0.00027 -0.00104 -0.00131 2.55690 D20 2.14360 -0.00015 -0.00055 -0.00094 -0.00150 2.14211 D21 -1.99056 -0.00004 -0.00019 -0.00099 -0.00117 -1.99174 D22 -1.70615 0.00005 -0.00034 -0.00029 -0.00061 -1.70676 D23 -2.12076 0.00010 -0.00062 -0.00019 -0.00079 -2.12155 D24 0.02826 0.00021 -0.00025 -0.00023 -0.00047 0.02779 D25 3.09455 0.00001 -0.00009 0.00061 0.00051 3.09505 D26 2.67994 0.00006 -0.00037 0.00072 0.00032 2.68026 D27 -1.45423 0.00017 -0.00001 0.00067 0.00065 -1.45359 D28 2.08094 -0.00013 -0.00010 0.00002 -0.00009 2.08085 D29 1.66633 -0.00008 -0.00038 0.00013 -0.00027 1.66606 D30 -2.46783 0.00003 -0.00002 0.00008 0.00005 -2.46778 D31 3.12486 0.00013 0.00015 -0.00134 -0.00121 3.12365 D32 -0.48904 -0.00069 0.00207 -0.00025 0.00177 -0.48727 D33 0.84494 -0.00046 0.00081 -0.00030 0.00047 0.84541 D34 1.24365 -0.00022 0.00108 -0.00082 0.00023 1.24388 D35 1.66034 0.00000 0.00118 -0.00025 0.00088 1.66122 D36 0.25653 0.00043 -0.00110 -0.00102 -0.00210 0.25443 D37 2.92581 -0.00040 0.00082 0.00007 0.00088 2.92669 D38 -2.02340 -0.00016 -0.00044 0.00002 -0.00042 -2.02382 D39 -1.62468 0.00008 -0.00017 -0.00050 -0.00066 -1.62535 D40 -1.20799 0.00030 -0.00007 0.00007 -0.00001 -1.20801 D41 2.28000 0.00059 -0.00066 -0.00105 -0.00168 2.27832 D42 -1.33390 -0.00024 0.00126 0.00005 0.00130 -1.33260 D43 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D44 0.39879 0.00024 0.00027 -0.00052 -0.00024 0.39855 D45 0.81548 0.00046 0.00037 0.00005 0.00041 0.81589 D46 -2.67984 -0.00006 0.00036 -0.00070 -0.00031 -2.68015 D47 -1.66633 0.00008 0.00038 -0.00009 0.00031 -1.66602 D48 -0.00014 0.00000 0.00000 0.00002 0.00003 -0.00011 D49 -2.14401 0.00015 0.00054 0.00099 0.00154 -2.14247 D50 2.12043 -0.00010 0.00061 0.00025 0.00085 2.12129 D51 1.45440 -0.00017 -0.00001 -0.00066 -0.00066 1.45373 D52 2.46791 -0.00003 0.00000 -0.00005 -0.00004 2.46787 D53 -2.14909 -0.00011 -0.00038 0.00006 -0.00032 -2.14941 D54 1.99023 0.00004 0.00017 0.00103 0.00119 1.99142 D55 -0.02851 -0.00021 0.00024 0.00029 0.00050 -0.02801 D56 -3.09415 -0.00001 0.00007 -0.00063 -0.00054 -3.09469 D57 -2.08064 0.00013 0.00009 -0.00002 0.00008 -2.08056 D58 -0.41445 0.00005 -0.00029 0.00009 -0.00020 -0.41465 D59 -2.55832 0.00020 0.00025 0.00106 0.00131 -2.55701 D60 1.70612 -0.00004 0.00032 0.00032 0.00063 1.70675 D61 2.67996 0.00006 -0.00036 0.00069 0.00030 2.68027 D62 1.66637 -0.00008 -0.00038 0.00010 -0.00030 1.66607 D63 -0.00015 0.00000 0.00001 0.00000 0.00000 -0.00015 D64 2.14364 -0.00015 -0.00054 -0.00096 -0.00150 2.14214 D65 -2.12077 0.00010 -0.00062 -0.00021 -0.00081 -2.12159 D66 -1.45425 0.00017 0.00001 0.00063 0.00062 -1.45363 D67 -2.46784 0.00003 -0.00001 0.00004 0.00002 -2.46782 D68 2.14882 0.00011 0.00038 -0.00006 0.00033 2.14915 D69 -1.99057 -0.00004 -0.00017 -0.00102 -0.00118 -1.99175 D70 0.02820 0.00021 -0.00025 -0.00027 -0.00049 0.02771 D71 3.09458 0.00001 -0.00009 0.00060 0.00049 3.09507 D72 2.08099 -0.00013 -0.00010 0.00001 -0.00011 2.08088 D73 0.41447 -0.00005 0.00028 -0.00009 0.00020 0.41466 D74 2.55826 -0.00021 -0.00026 -0.00105 -0.00131 2.55695 D75 -1.70616 0.00005 -0.00034 -0.00030 -0.00062 -1.70678 D76 -0.41446 0.00005 -0.00028 0.00007 -0.00021 -0.41467 D77 -0.00015 0.00000 0.00001 0.00000 0.00000 -0.00015 D78 -2.14920 -0.00011 -0.00038 0.00009 -0.00030 -2.14950 D79 -2.55829 0.00021 0.00027 0.00104 0.00131 -2.55698 D80 -2.14398 0.00015 0.00055 0.00097 0.00153 -2.14245 D81 1.99015 0.00004 0.00017 0.00106 0.00123 1.99138 D82 1.70614 -0.00005 0.00033 0.00027 0.00059 1.70673 D83 2.12045 -0.00010 0.00062 0.00020 0.00081 2.12126 D84 -0.02860 -0.00021 0.00024 0.00029 0.00051 -0.02810 D85 -3.09413 -0.00001 0.00008 -0.00065 -0.00055 -3.09468 D86 -2.67982 -0.00006 0.00037 -0.00072 -0.00033 -2.68015 D87 1.45431 -0.00017 -0.00001 -0.00064 -0.00063 1.45368 D88 -2.08058 0.00013 0.00010 -0.00006 0.00005 -2.08053 D89 -1.66627 0.00008 0.00038 -0.00013 0.00027 -1.66600 D90 2.46786 -0.00003 0.00000 -0.00004 -0.00003 2.46783 D91 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D92 0.84488 -0.00046 0.00081 -0.00031 0.00046 0.84534 D93 -2.02358 -0.00016 -0.00044 0.00005 -0.00040 -2.02397 D94 0.39878 0.00024 0.00027 -0.00054 -0.00026 0.39852 D95 1.24359 -0.00022 0.00108 -0.00083 0.00022 1.24381 D96 -1.62486 0.00008 -0.00017 -0.00048 -0.00064 -1.62551 D97 0.81547 0.00046 0.00037 0.00003 0.00039 0.81587 D98 1.66028 0.00000 0.00118 -0.00026 0.00087 1.66115 D99 -1.20817 0.00030 -0.00007 0.00009 0.00001 -1.20816 D100 2.28009 0.00059 -0.00065 -0.00107 -0.00169 2.27839 D101 3.12490 0.00013 0.00016 -0.00136 -0.00122 3.12368 D102 0.25644 0.00043 -0.00109 -0.00101 -0.00208 0.25436 D103 -1.33378 -0.00024 0.00125 0.00002 0.00127 -1.33252 D104 -0.48897 -0.00070 0.00207 -0.00028 0.00174 -0.48724 D105 2.92576 -0.00040 0.00082 0.00007 0.00088 2.92664 D106 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D107 -0.39831 -0.00024 -0.00028 0.00050 0.00021 -0.39810 D108 -0.81528 -0.00046 -0.00038 -0.00005 -0.00042 -0.81570 D109 -2.27977 -0.00059 0.00065 0.00103 0.00166 -2.27811 D110 1.33395 0.00024 -0.00126 -0.00002 -0.00128 1.33268 D111 -0.84485 0.00046 -0.00081 0.00031 -0.00046 -0.84532 D112 -1.24324 0.00022 -0.00109 0.00081 -0.00025 -1.24349 D113 -1.66021 0.00000 -0.00119 0.00026 -0.00088 -1.66109 D114 -3.12470 -0.00013 -0.00016 0.00134 0.00120 -3.12350 D115 0.48903 0.00070 -0.00207 0.00029 -0.00174 0.48729 D116 2.02359 0.00016 0.00043 -0.00004 0.00040 2.02399 D117 1.62520 -0.00008 0.00016 0.00046 0.00061 1.62582 D118 1.20823 -0.00030 0.00006 -0.00009 -0.00001 1.20822 D119 -0.25625 -0.00043 0.00109 0.00099 0.00206 -0.25419 D120 -2.92571 0.00040 -0.00083 -0.00006 -0.00087 -2.92659 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002166 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-2.131085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063211 -1.207538 0.283213 2 6 0 -1.447199 0.000459 -0.265780 3 6 0 -1.062423 1.208151 0.283383 4 1 0 -1.366092 -2.128993 -0.178502 5 1 0 -1.837512 0.000663 -1.268464 6 1 0 -1.364869 2.129865 -0.178098 7 1 0 -0.858947 1.273467 1.334837 8 1 0 -0.859812 -1.273176 1.334657 9 6 0 1.063319 1.207491 -0.283389 10 6 0 1.447399 -0.000431 0.265762 11 6 0 1.062625 -1.208189 -0.283208 12 1 0 1.366375 2.129028 0.178047 13 1 0 1.837859 -0.000459 1.268387 14 1 0 1.365008 -2.129836 0.178450 15 1 0 0.859095 -1.273676 -1.334636 16 1 0 0.859787 1.272894 -1.334825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381339 0.000000 3 C 2.415689 1.381358 0.000000 4 H 1.074242 2.132783 3.382615 0.000000 5 H 2.113527 1.075975 2.113533 2.438379 0.000000 6 H 3.382613 2.132800 1.074242 4.258859 2.438399 7 H 2.702411 2.128042 1.072951 3.758208 3.058561 8 H 1.072947 2.128043 2.702445 1.810633 3.058563 9 C 3.267344 2.785666 2.200002 4.128580 3.292663 10 C 2.785780 2.942997 2.785711 3.555823 3.625534 11 C 2.200002 2.785740 3.267346 2.599522 3.292848 12 H 4.128755 3.555838 2.599648 5.071908 4.109407 13 H 3.292995 3.625641 3.292811 4.109678 4.465867 14 H 2.599587 3.555841 4.128630 2.754328 4.109589 15 H 2.513378 2.843389 3.531243 2.649467 2.983288 16 H 3.531078 2.843260 2.513500 4.226637 2.983018 6 7 8 9 10 6 H 0.000000 7 H 1.810621 0.000000 8 H 3.758217 2.546643 0.000000 9 C 2.599607 2.513586 3.531319 0.000000 10 C 3.555844 2.843408 2.843525 1.381362 0.000000 11 C 4.128726 3.531165 2.513459 2.415680 1.381339 12 H 2.754366 2.649945 4.227132 1.074242 2.132805 13 H 4.109510 2.983298 2.983560 2.113543 1.075972 14 H 5.071923 4.226781 2.649624 3.382612 2.132786 15 H 4.227019 4.070097 3.174865 2.702410 2.128034 16 H 2.649814 3.175082 4.070089 1.072950 2.128033 11 12 13 14 15 11 C 0.000000 12 H 3.382608 0.000000 13 H 2.113539 2.438412 0.000000 14 H 1.074243 4.258864 2.438400 0.000000 15 H 1.072946 3.758183 3.058560 1.810632 0.000000 16 H 2.702371 1.810629 3.058556 3.758167 2.546570 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 -1.070375 1.207866 -0.253555 2 6 0 -1.439336 -0.000010 0.305911 3 6 0 -1.070363 -1.207823 -0.253729 4 1 0 -1.360008 2.129417 0.216395 5 1 0 -1.801621 -0.000091 1.319060 6 1 0 -1.360156 -2.129442 0.215990 7 1 0 -0.896221 -1.273203 -1.310433 8 1 0 -0.896267 1.273440 -1.310248 9 6 0 1.070316 -1.207843 0.253721 10 6 0 1.439364 -0.000043 -0.305905 11 6 0 1.070388 1.207837 0.253542 12 1 0 1.360131 -2.129476 -0.215955 13 1 0 1.801797 -0.000138 -1.318998 14 1 0 1.360112 2.129388 -0.216352 15 1 0 0.896190 1.273387 1.310222 16 1 0 0.896075 -1.273182 1.310410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620565 3.6647518 2.3309957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7340228091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615182093 A.U. after 8 cycles Convg = 0.3417D-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 0.010815634 0.000075337 -0.002840769 2 6 -0.000201453 0.000001755 0.000067308 3 6 0.010820646 -0.000084478 -0.002846252 4 1 0.000136112 0.000009668 -0.000128878 5 1 -0.000034919 -0.000000532 0.000012802 6 1 0.000141443 -0.000009792 -0.000133641 7 1 0.000058454 0.000033059 -0.000024039 8 1 0.000054191 -0.000032470 -0.000021841 9 6 -0.010821467 -0.000081776 0.002848073 10 6 0.000201680 0.000005646 -0.000070849 11 6 -0.010814328 0.000082068 0.002839937 12 1 -0.000142177 -0.000009024 0.000133224 13 1 0.000031916 -0.000001138 -0.000010135 14 1 -0.000138659 0.000009543 0.000130184 15 1 -0.000051847 -0.000033566 0.000021339 16 1 -0.000055227 0.000035702 0.000023538 ------------------------------------------------------------------- Cartesian Forces: Max 0.010821467 RMS 0.003229912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002466694 RMS 0.000496752 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.53D-06 DEPred=-2.13D-06 R= 1.66D+00 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.4270D+00 3.7755D-02 Trust test= 1.66D+00 RLast= 1.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01449 0.01720 0.02296 0.02441 0.02534 Eigenvalues --- 0.03280 0.03388 0.03569 0.04158 0.04697 Eigenvalues --- 0.04837 0.04948 0.05746 0.05865 0.05898 Eigenvalues --- 0.05991 0.06198 0.06315 0.06781 0.07215 Eigenvalues --- 0.07799 0.07831 0.08134 0.08532 0.08900 Eigenvalues --- 0.10718 0.26868 0.26979 0.27636 0.27640 Eigenvalues --- 0.28413 0.28428 0.28609 0.29946 0.32988 Eigenvalues --- 0.34260 0.34270 0.36413 0.36497 0.39097 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.25770157D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01645 -1.11415 0.24837 -0.15067 Iteration 1 RMS(Cart)= 0.00054580 RMS(Int)= 0.00002922 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002921 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61035 0.00052 0.00011 -0.00005 0.00007 2.61042 R2 2.03002 0.00062 0.00032 -0.00029 0.00002 2.03005 R3 2.02758 0.00033 0.00014 -0.00020 -0.00005 2.02752 R4 5.26436 -0.00153 0.00028 0.00045 0.00075 5.26511 R5 4.15740 -0.00246 0.00003 0.00000 0.00000 4.15740 R6 4.91251 -0.00142 -0.00121 -0.00098 -0.00220 4.91031 R7 4.74960 -0.00140 -0.00049 -0.00052 -0.00103 4.74857 R8 2.61039 0.00052 0.00008 -0.00004 0.00006 2.61044 R9 2.03330 0.00000 -0.00046 0.00037 -0.00008 2.03322 R10 5.26415 -0.00154 0.00030 0.00047 0.00079 5.26493 R11 5.26429 -0.00153 0.00030 0.00044 0.00076 5.26505 R12 2.03002 0.00062 0.00031 -0.00029 0.00002 2.03005 R13 2.02758 0.00033 0.00016 -0.00023 -0.00006 2.02753 R14 4.15740 -0.00247 0.00003 0.00000 0.00000 4.15740 R15 5.26423 -0.00154 0.00031 0.00044 0.00077 5.26500 R16 4.91262 -0.00142 -0.00123 -0.00100 -0.00224 4.91038 R17 4.74983 -0.00140 -0.00053 -0.00055 -0.00110 4.74873 R18 4.91238 -0.00141 -0.00118 -0.00097 -0.00216 4.91023 R19 4.91255 -0.00142 -0.00121 -0.00100 -0.00222 4.91032 R20 4.74999 -0.00141 -0.00055 -0.00058 -0.00114 4.74885 R21 4.74975 -0.00140 -0.00051 -0.00053 -0.00106 4.74869 R22 2.61040 0.00051 0.00009 -0.00005 0.00004 2.61044 R23 2.03002 0.00062 0.00031 -0.00029 0.00002 2.03004 R24 2.02758 0.00033 0.00016 -0.00022 -0.00005 2.02753 R25 2.61035 0.00052 0.00008 -0.00002 0.00007 2.61042 R26 2.03329 0.00000 -0.00048 0.00040 -0.00008 2.03322 R27 2.03002 0.00062 0.00030 -0.00028 0.00002 2.03005 R28 2.02757 0.00033 0.00013 -0.00019 -0.00005 2.02753 A1 2.09548 -0.00023 -0.00064 0.00008 -0.00061 2.09487 A2 2.08940 -0.00005 0.00043 0.00014 0.00044 2.08983 A3 1.43952 0.00002 0.00012 0.00011 0.00026 1.43978 A4 2.15784 0.00039 0.00032 0.00029 0.00063 2.15848 A5 1.55059 0.00003 0.00011 0.00040 0.00054 1.55113 A6 2.00663 -0.00008 0.00094 -0.00001 0.00086 2.00749 A7 2.24348 0.00055 -0.00084 -0.00055 -0.00141 2.24208 A8 1.51248 0.00019 -0.00026 -0.00036 -0.00061 1.51187 A9 1.48711 0.00013 -0.00122 -0.00062 -0.00183 1.48528 A10 1.43215 0.00022 -0.00024 0.00003 -0.00018 1.43197 A11 1.41083 0.00019 -0.00085 -0.00043 -0.00126 1.40957 A12 2.07624 0.00057 -0.00028 -0.00027 -0.00054 2.07570 A13 0.81161 0.00040 -0.00003 -0.00001 -0.00005 0.81155 A14 0.82042 0.00041 0.00014 -0.00002 0.00010 0.82052 A15 0.72321 0.00038 0.00045 0.00003 0.00046 0.72367 A16 2.12838 -0.00018 -0.00003 0.00020 0.00008 2.12845 A17 2.06164 0.00005 0.00008 -0.00015 -0.00009 2.06155 A18 1.70209 -0.00002 -0.00012 -0.00011 -0.00027 1.70182 A19 2.06162 0.00005 0.00005 -0.00013 -0.00010 2.06152 A20 1.70202 -0.00002 -0.00011 -0.00011 -0.00025 1.70177 A21 1.89753 0.00011 0.00011 0.00012 0.00023 1.89776 A22 1.89766 0.00011 0.00011 0.00010 0.00021 1.89787 A23 0.89694 0.00042 -0.00003 -0.00004 -0.00009 0.89684 A24 2.09547 -0.00023 -0.00063 0.00008 -0.00060 2.09487 A25 2.08936 -0.00005 0.00041 0.00016 0.00043 2.08979 A26 1.43956 0.00002 0.00011 0.00012 0.00026 1.43982 A27 2.15775 0.00039 0.00033 0.00030 0.00065 2.15841 A28 1.55039 0.00003 0.00012 0.00042 0.00058 1.55097 A29 2.00660 -0.00007 0.00098 -0.00002 0.00089 2.00749 A30 2.24361 0.00055 -0.00087 -0.00058 -0.00145 2.24216 A31 1.51246 0.00019 -0.00027 -0.00037 -0.00063 1.51183 A32 1.48734 0.00013 -0.00126 -0.00065 -0.00189 1.48545 A33 1.43210 0.00022 -0.00026 0.00003 -0.00020 1.43191 A34 1.41108 0.00019 -0.00088 -0.00046 -0.00132 1.40976 A35 2.07637 0.00057 -0.00030 -0.00029 -0.00058 2.07579 A36 0.81162 0.00040 -0.00003 -0.00002 -0.00006 0.81156 A37 0.82042 0.00041 0.00015 -0.00003 0.00010 0.82052 A38 0.72318 0.00038 0.00045 0.00003 0.00047 0.72365 A39 0.81163 0.00040 -0.00003 -0.00002 -0.00006 0.81157 A40 0.82042 0.00041 0.00014 -0.00002 0.00009 0.82052 A41 1.43959 0.00002 0.00011 0.00011 0.00025 1.43984 A42 2.24367 0.00055 -0.00087 -0.00058 -0.00146 2.24221 A43 1.43200 0.00022 -0.00024 0.00004 -0.00016 1.43184 A44 0.72317 0.00038 0.00046 0.00003 0.00048 0.72365 A45 2.15780 0.00039 0.00033 0.00029 0.00064 2.15845 A46 1.51250 0.00019 -0.00028 -0.00037 -0.00063 1.51186 A47 1.41099 0.00019 -0.00089 -0.00044 -0.00131 1.40968 A48 1.55045 0.00003 0.00011 0.00041 0.00056 1.55101 A49 1.48739 0.00013 -0.00126 -0.00065 -0.00189 1.48550 A50 2.07626 0.00058 -0.00028 -0.00028 -0.00055 2.07571 A51 2.09548 -0.00023 -0.00063 0.00008 -0.00060 2.09488 A52 2.08934 -0.00005 0.00045 0.00015 0.00046 2.08980 A53 2.00662 -0.00008 0.00093 -0.00001 0.00085 2.00747 A54 0.89692 0.00042 -0.00003 -0.00004 -0.00010 0.89683 A55 1.70199 -0.00002 -0.00011 -0.00011 -0.00025 1.70174 A56 1.89779 0.00011 0.00007 0.00010 0.00017 1.89796 A57 1.70205 -0.00002 -0.00011 -0.00012 -0.00026 1.70180 A58 1.89765 0.00011 0.00010 0.00010 0.00020 1.89785 A59 2.12836 -0.00018 0.00000 0.00020 0.00010 2.12846 A60 2.06163 0.00005 0.00007 -0.00015 -0.00010 2.06154 A61 2.06166 0.00005 0.00003 -0.00013 -0.00012 2.06154 A62 0.81162 0.00040 -0.00003 -0.00002 -0.00006 0.81156 A63 0.82043 0.00041 0.00014 -0.00003 0.00010 0.82052 A64 1.43955 0.00002 0.00011 0.00011 0.00026 1.43980 A65 2.24357 0.00055 -0.00086 -0.00057 -0.00143 2.24213 A66 1.43206 0.00022 -0.00023 0.00004 -0.00016 1.43190 A67 0.72321 0.00038 0.00045 0.00003 0.00046 0.72367 A68 2.15790 0.00039 0.00032 0.00028 0.00062 2.15852 A69 1.51254 0.00019 -0.00027 -0.00037 -0.00063 1.51191 A70 1.41074 0.00019 -0.00084 -0.00042 -0.00125 1.40949 A71 1.55064 0.00003 0.00010 0.00039 0.00053 1.55117 A72 1.48719 0.00013 -0.00124 -0.00063 -0.00185 1.48534 A73 2.07614 0.00058 -0.00026 -0.00026 -0.00052 2.07562 A74 2.09548 -0.00023 -0.00063 0.00008 -0.00061 2.09487 A75 2.08938 -0.00005 0.00043 0.00016 0.00045 2.08983 A76 2.00663 -0.00008 0.00094 -0.00002 0.00085 2.00748 D1 -3.12344 -0.00015 0.00133 0.00092 0.00224 -3.12120 D2 -0.25422 -0.00046 0.00117 0.00057 0.00176 -0.25246 D3 -2.27800 -0.00060 0.00111 0.00056 0.00169 -2.27631 D4 0.48731 0.00073 -0.00002 0.00042 0.00036 0.48767 D5 -2.92665 0.00042 -0.00018 0.00007 -0.00012 -2.92677 D6 1.33275 0.00028 -0.00025 0.00006 -0.00019 1.33257 D7 -0.84538 0.00045 0.00021 0.00035 0.00053 -0.84485 D8 2.02384 0.00014 0.00005 0.00001 0.00005 2.02389 D9 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00004 D10 -1.24357 0.00024 0.00065 0.00071 0.00134 -1.24223 D11 1.62565 -0.00007 0.00049 0.00036 0.00086 1.62651 D12 -0.39813 -0.00021 0.00043 0.00035 0.00079 -0.39734 D13 -1.66116 0.00004 0.00011 0.00043 0.00049 -1.66067 D14 1.20806 -0.00027 -0.00005 0.00008 0.00001 1.20807 D15 -0.81572 -0.00041 -0.00011 0.00007 -0.00006 -0.81578 D16 0.41468 -0.00006 -0.00002 -0.00022 -0.00025 0.41443 D17 -0.00011 0.00000 0.00003 0.00001 0.00003 -0.00008 D18 2.14923 0.00009 0.00005 -0.00018 -0.00014 2.14909 D19 2.55690 -0.00016 -0.00112 -0.00021 -0.00133 2.55558 D20 2.14211 -0.00010 -0.00107 0.00002 -0.00105 2.14106 D21 -1.99174 -0.00001 -0.00104 -0.00017 -0.00121 -1.99295 D22 -1.70676 0.00005 -0.00034 -0.00033 -0.00068 -1.70744 D23 -2.12155 0.00011 -0.00029 -0.00010 -0.00040 -2.12196 D24 0.02779 0.00020 -0.00026 -0.00029 -0.00057 0.02722 D25 3.09505 0.00001 0.00059 0.00028 0.00089 3.09594 D26 2.68026 0.00007 0.00064 0.00051 0.00117 2.68143 D27 -1.45359 0.00016 0.00066 0.00033 0.00100 -1.45258 D28 2.08085 -0.00012 -0.00001 0.00023 0.00023 2.08109 D29 1.66606 -0.00006 0.00004 0.00046 0.00051 1.66657 D30 -2.46778 0.00002 0.00007 0.00027 0.00035 -2.46744 D31 3.12365 0.00015 -0.00137 -0.00095 -0.00230 3.12135 D32 -0.48727 -0.00073 0.00004 -0.00042 -0.00034 -0.48761 D33 0.84541 -0.00045 -0.00021 -0.00035 -0.00053 0.84487 D34 1.24388 -0.00024 -0.00068 -0.00073 -0.00139 1.24249 D35 1.66122 -0.00004 -0.00011 -0.00044 -0.00050 1.66072 D36 0.25443 0.00046 -0.00121 -0.00060 -0.00182 0.25260 D37 2.92669 -0.00042 0.00020 -0.00007 0.00014 2.92683 D38 -2.02382 -0.00014 -0.00006 0.00000 -0.00005 -2.02387 D39 -1.62535 0.00007 -0.00053 -0.00038 -0.00091 -1.62626 D40 -1.20801 0.00027 0.00005 -0.00008 -0.00002 -1.20803 D41 2.27832 0.00060 -0.00115 -0.00060 -0.00178 2.27654 D42 -1.33260 -0.00028 0.00025 -0.00008 0.00018 -1.33242 D43 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D44 0.39855 0.00021 -0.00047 -0.00039 -0.00087 0.39768 D45 0.81589 0.00041 0.00011 -0.00009 0.00002 0.81591 D46 -2.68015 -0.00007 -0.00062 -0.00052 -0.00117 -2.68132 D47 -1.66602 0.00006 0.00000 -0.00046 -0.00048 -1.66650 D48 -0.00011 0.00000 0.00003 0.00001 0.00003 -0.00008 D49 -2.14247 0.00010 0.00112 0.00001 0.00113 -2.14134 D50 2.12129 -0.00011 0.00035 0.00013 0.00049 2.12178 D51 1.45373 -0.00016 -0.00066 -0.00034 -0.00102 1.45271 D52 2.46787 -0.00002 -0.00004 -0.00028 -0.00033 2.46753 D53 -2.14941 -0.00009 -0.00001 0.00019 0.00018 -2.14923 D54 1.99142 0.00001 0.00108 0.00019 0.00127 1.99269 D55 -0.02801 -0.00020 0.00031 0.00031 0.00064 -0.02737 D56 -3.09469 -0.00001 -0.00061 -0.00032 -0.00094 -3.09564 D57 -2.08056 0.00012 0.00001 -0.00026 -0.00026 -2.08082 D58 -0.41465 0.00006 0.00004 0.00022 0.00026 -0.41440 D59 -2.55701 0.00016 0.00113 0.00022 0.00135 -2.55566 D60 1.70675 -0.00005 0.00036 0.00034 0.00071 1.70746 D61 2.68027 0.00007 0.00061 0.00051 0.00114 2.68141 D62 1.66607 -0.00006 0.00002 0.00045 0.00048 1.66656 D63 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D64 2.14214 -0.00010 -0.00109 0.00001 -0.00107 2.14106 D65 -2.12159 0.00011 -0.00031 -0.00011 -0.00043 -2.12202 D66 -1.45363 0.00016 0.00063 0.00035 0.00099 -1.45263 D67 -2.46782 0.00002 0.00003 0.00029 0.00033 -2.46749 D68 2.14915 0.00009 0.00002 -0.00015 -0.00014 2.14901 D69 -1.99175 -0.00001 -0.00107 -0.00015 -0.00123 -1.99298 D70 0.02771 0.00020 -0.00029 -0.00027 -0.00058 0.02713 D71 3.09507 0.00001 0.00057 0.00028 0.00087 3.09594 D72 2.08088 -0.00012 -0.00002 0.00021 0.00021 2.08109 D73 0.41466 -0.00006 -0.00004 -0.00022 -0.00026 0.41440 D74 2.55695 -0.00016 -0.00113 -0.00023 -0.00135 2.55560 D75 -1.70678 0.00005 -0.00035 -0.00035 -0.00070 -1.70748 D76 -0.41467 0.00006 0.00002 0.00022 0.00025 -0.41442 D77 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D78 -2.14950 -0.00009 0.00001 0.00018 0.00020 -2.14930 D79 -2.55698 0.00016 0.00112 0.00022 0.00134 -2.55564 D80 -2.14245 0.00010 0.00110 0.00001 0.00111 -2.14134 D81 1.99138 0.00001 0.00111 0.00018 0.00129 1.99267 D82 1.70673 -0.00005 0.00032 0.00035 0.00068 1.70741 D83 2.12126 -0.00011 0.00030 0.00014 0.00045 2.12171 D84 -0.02810 -0.00020 0.00031 0.00031 0.00064 -0.02746 D85 -3.09468 -0.00001 -0.00063 -0.00031 -0.00096 -3.09564 D86 -2.68015 -0.00007 -0.00065 -0.00052 -0.00119 -2.68134 D87 1.45368 -0.00016 -0.00063 -0.00035 -0.00100 1.45268 D88 -2.08053 0.00012 -0.00003 -0.00025 -0.00029 -2.08082 D89 -1.66600 0.00006 -0.00005 -0.00046 -0.00052 -1.66652 D90 2.46783 -0.00002 -0.00003 -0.00029 -0.00033 2.46750 D91 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00004 D92 0.84534 -0.00045 -0.00022 -0.00035 -0.00054 0.84480 D93 -2.02397 -0.00014 -0.00003 0.00001 -0.00002 -2.02399 D94 0.39852 0.00021 -0.00049 -0.00038 -0.00088 0.39765 D95 1.24381 -0.00024 -0.00070 -0.00072 -0.00140 1.24241 D96 -1.62551 0.00007 -0.00050 -0.00036 -0.00087 -1.62638 D97 0.81587 0.00041 0.00009 -0.00008 0.00001 0.81588 D98 1.66115 -0.00004 -0.00012 -0.00043 -0.00051 1.66064 D99 -1.20816 0.00028 0.00007 -0.00007 0.00001 -1.20815 D100 2.27839 0.00060 -0.00117 -0.00061 -0.00180 2.27659 D101 3.12368 0.00015 -0.00138 -0.00095 -0.00232 3.12136 D102 0.25436 0.00046 -0.00119 -0.00059 -0.00180 0.25257 D103 -1.33252 -0.00029 0.00022 -0.00008 0.00015 -1.33237 D104 -0.48724 -0.00073 0.00001 -0.00042 -0.00038 -0.48761 D105 2.92664 -0.00042 0.00020 -0.00006 0.00015 2.92678 D106 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D107 -0.39810 -0.00021 0.00044 0.00034 0.00080 -0.39730 D108 -0.81570 -0.00041 -0.00011 0.00007 -0.00004 -0.81575 D109 -2.27811 -0.00060 0.00114 0.00058 0.00174 -2.27637 D110 1.33268 0.00028 -0.00023 0.00007 -0.00016 1.33252 D111 -0.84532 0.00045 0.00022 0.00034 0.00053 -0.84478 D112 -1.24349 0.00024 0.00067 0.00069 0.00134 -1.24215 D113 -1.66109 0.00004 0.00012 0.00042 0.00050 -1.66059 D114 -3.12350 -0.00015 0.00136 0.00093 0.00228 -3.12122 D115 0.48729 0.00073 0.00000 0.00042 0.00038 0.48767 D116 2.02399 0.00014 0.00004 -0.00002 0.00001 2.02401 D117 1.62582 -0.00007 0.00048 0.00033 0.00082 1.62664 D118 1.20822 -0.00027 -0.00007 0.00006 -0.00002 1.20820 D119 -0.25419 -0.00046 0.00118 0.00057 0.00176 -0.25243 D120 -2.92659 0.00042 -0.00019 0.00006 -0.00014 -2.92672 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002747 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.428917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063195 -1.207591 0.283255 2 6 0 -1.447626 0.000454 -0.265408 3 6 0 -1.062419 1.208206 0.283392 4 1 0 -1.365072 -2.128688 -0.179860 5 1 0 -1.838324 0.000645 -1.267897 6 1 0 -1.363814 2.129549 -0.179542 7 1 0 -0.858284 1.274097 1.334652 8 1 0 -0.859152 -1.273783 1.334512 9 6 0 1.063319 1.207553 -0.283401 10 6 0 1.447824 -0.000431 0.265376 11 6 0 1.062617 -1.208247 -0.283255 12 1 0 1.365312 2.128716 0.179501 13 1 0 1.838632 -0.000484 1.267822 14 1 0 1.363973 -2.129529 0.179831 15 1 0 0.858459 -1.274320 -1.334498 16 1 0 0.859152 1.273577 -1.334646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381374 0.000000 3 C 2.415797 1.381387 0.000000 4 H 1.074255 2.132458 3.382463 0.000000 5 H 2.113465 1.075931 2.113464 2.437591 0.000000 6 H 3.382463 2.132473 1.074254 4.258237 2.437603 7 H 2.702998 2.128305 1.072921 3.758925 3.058663 8 H 1.072919 2.128316 2.703042 1.811115 3.058672 9 C 3.267427 2.786082 2.200003 4.127748 3.293234 10 C 2.786176 2.943700 2.786117 3.555291 3.626251 11 C 2.200003 2.786144 3.267432 2.598380 3.293387 12 H 4.127876 3.555287 2.598463 5.070466 4.109372 13 H 3.293491 3.626333 3.293346 4.109593 4.466528 14 H 2.598424 3.555299 4.127780 2.752646 4.109532 15 H 2.512834 2.843595 3.531328 2.647117 2.983724 16 H 3.531178 2.843473 2.512918 4.225649 2.983486 6 7 8 9 10 6 H 0.000000 7 H 1.811116 0.000000 8 H 3.758951 2.547880 0.000000 9 C 2.598430 2.512982 3.531368 0.000000 10 C 3.555289 2.843573 2.843698 1.381386 0.000000 11 C 4.127858 3.531220 2.512899 2.415800 1.381376 12 H 2.752643 2.647476 4.226026 1.074254 2.132476 13 H 4.109448 2.983686 2.983920 2.113470 1.075931 14 H 5.070474 4.225719 2.647239 3.382468 2.132464 15 H 4.225961 4.070135 3.173925 2.703048 2.128319 16 H 2.647364 3.174073 4.070137 1.072921 2.128310 11 12 13 14 15 11 C 0.000000 12 H 3.382468 0.000000 13 H 2.113464 2.437616 0.000000 14 H 1.074255 4.258245 2.437592 0.000000 15 H 1.072920 3.758956 3.058670 1.811109 0.000000 16 H 2.703011 1.811106 3.058668 3.758937 2.547897 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 -1.070344 1.207913 -0.253699 2 6 0 -1.439803 -0.000012 0.305415 3 6 0 -1.070330 -1.207884 -0.253842 4 1 0 -1.358983 2.129103 0.217597 5 1 0 -1.802572 -0.000083 1.318345 6 1 0 -1.359071 -2.129133 0.217273 7 1 0 -0.895425 -1.273837 -1.310353 8 1 0 -0.895489 1.274043 -1.310206 9 6 0 1.070297 -1.207899 0.253830 10 6 0 1.439828 -0.000035 -0.305399 11 6 0 1.070350 1.207901 0.253688 12 1 0 1.359059 -2.129157 -0.217256 13 1 0 1.802708 -0.000102 -1.318289 14 1 0 1.359047 2.129089 -0.217577 15 1 0 0.895421 1.274036 1.310184 16 1 0 0.895318 -1.273861 1.310329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620086 3.6644288 2.3307085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7300391036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615184408 A.U. after 8 cycles Convg = 0.2942D-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 0.010847606 0.000109799 -0.002987204 2 6 -0.000057963 0.000003838 0.000179205 3 6 0.010850675 -0.000123099 -0.002991400 4 1 0.000075864 -0.000020233 -0.000000535 5 1 -0.000029067 -0.000001048 -0.000022026 6 1 0.000078931 0.000020727 -0.000003189 7 1 0.000002348 0.000056678 -0.000017662 8 1 0.000000035 -0.000053755 -0.000016557 9 6 -0.010851982 -0.000113088 0.002988572 10 6 0.000058827 -0.000000223 -0.000177544 11 6 -0.010848038 0.000117841 0.002983508 12 1 -0.000079173 0.000020392 0.000004981 13 1 0.000026695 0.000000128 0.000022645 14 1 -0.000076775 -0.000019791 0.000002229 15 1 0.000002148 -0.000053272 0.000017205 16 1 -0.000000131 0.000055107 0.000017770 ------------------------------------------------------------------- Cartesian Forces: Max 0.010851982 RMS 0.003249115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002471434 RMS 0.000497521 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.32D-06 DEPred=-1.43D-06 R= 1.62D+00 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.4270D+00 3.8811D-02 Trust test= 1.62D+00 RLast= 1.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01213 0.01449 0.01813 0.02442 0.02535 Eigenvalues --- 0.03279 0.03388 0.03568 0.04161 0.04700 Eigenvalues --- 0.04842 0.04949 0.05745 0.05824 0.05864 Eigenvalues --- 0.05897 0.06196 0.06315 0.06777 0.07215 Eigenvalues --- 0.07730 0.07832 0.08134 0.08534 0.08899 Eigenvalues --- 0.11825 0.26871 0.26983 0.27641 0.27707 Eigenvalues --- 0.28420 0.28439 0.28618 0.29928 0.32984 Eigenvalues --- 0.34257 0.34274 0.36432 0.36497 0.41829 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.91682092D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91289 -1.39359 0.50627 -0.06534 0.03977 Iteration 1 RMS(Cart)= 0.00041500 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000779 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61042 0.00051 -0.00008 0.00007 -0.00002 2.61040 R2 2.03005 0.00060 -0.00011 0.00011 0.00000 2.03005 R3 2.02752 0.00033 -0.00009 0.00007 -0.00003 2.02750 R4 5.26511 -0.00156 0.00070 0.00018 0.00088 5.26599 R5 4.15740 -0.00247 -0.00001 0.00000 -0.00001 4.15740 R6 4.91031 -0.00139 -0.00129 -0.00016 -0.00144 4.90887 R7 4.74857 -0.00139 -0.00051 -0.00014 -0.00065 4.74792 R8 2.61044 0.00050 -0.00008 0.00005 -0.00004 2.61041 R9 2.03322 0.00003 0.00012 -0.00005 0.00007 2.03328 R10 5.26493 -0.00156 0.00073 0.00019 0.00092 5.26585 R11 5.26505 -0.00156 0.00071 0.00019 0.00089 5.26594 R12 2.03005 0.00060 -0.00011 0.00011 0.00000 2.03005 R13 2.02753 0.00033 -0.00010 0.00008 -0.00003 2.02750 R14 4.15740 -0.00247 -0.00001 0.00000 -0.00001 4.15740 R15 5.26500 -0.00156 0.00071 0.00019 0.00090 5.26590 R16 4.91038 -0.00139 -0.00131 -0.00016 -0.00147 4.90891 R17 4.74873 -0.00139 -0.00056 -0.00016 -0.00071 4.74802 R18 4.91023 -0.00139 -0.00126 -0.00015 -0.00141 4.90882 R19 4.91032 -0.00139 -0.00131 -0.00016 -0.00147 4.90886 R20 4.74885 -0.00139 -0.00058 -0.00017 -0.00075 4.74810 R21 4.74869 -0.00139 -0.00053 -0.00016 -0.00068 4.74801 R22 2.61044 0.00050 -0.00009 0.00006 -0.00003 2.61041 R23 2.03004 0.00060 -0.00011 0.00011 0.00000 2.03005 R24 2.02753 0.00033 -0.00010 0.00008 -0.00003 2.02750 R25 2.61042 0.00050 -0.00007 0.00005 -0.00002 2.61040 R26 2.03322 0.00003 0.00013 -0.00007 0.00007 2.03328 R27 2.03005 0.00060 -0.00011 0.00011 0.00000 2.03005 R28 2.02753 0.00033 -0.00009 0.00007 -0.00003 2.02750 A1 2.09487 -0.00020 -0.00025 0.00024 0.00000 2.09487 A2 2.08983 -0.00006 0.00017 0.00017 0.00037 2.09021 A3 1.43978 0.00000 0.00029 -0.00002 0.00026 1.44005 A4 2.15848 0.00037 0.00051 0.00012 0.00063 2.15910 A5 1.55113 0.00003 0.00056 0.00020 0.00075 1.55188 A6 2.00749 -0.00011 0.00027 -0.00035 -0.00005 2.00743 A7 2.24208 0.00058 -0.00085 -0.00014 -0.00098 2.24109 A8 1.51187 0.00020 -0.00037 -0.00022 -0.00059 1.51128 A9 1.48528 0.00016 -0.00100 -0.00019 -0.00119 1.48409 A10 1.43197 0.00024 0.00007 0.00009 0.00015 1.43212 A11 1.40957 0.00021 -0.00064 -0.00018 -0.00082 1.40874 A12 2.07570 0.00058 -0.00027 -0.00011 -0.00038 2.07532 A13 0.81155 0.00041 -0.00008 0.00008 0.00001 0.81156 A14 0.82052 0.00041 -0.00003 0.00005 0.00003 0.82055 A15 0.72367 0.00037 0.00018 -0.00003 0.00015 0.72382 A16 2.12845 -0.00015 0.00007 0.00018 0.00028 2.12874 A17 2.06155 0.00004 -0.00013 -0.00010 -0.00022 2.06132 A18 1.70182 0.00000 -0.00029 0.00002 -0.00027 1.70155 A19 2.06152 0.00004 -0.00012 -0.00010 -0.00022 2.06131 A20 1.70177 0.00000 -0.00028 0.00002 -0.00026 1.70151 A21 1.89776 0.00010 0.00016 0.00006 0.00022 1.89798 A22 1.89787 0.00010 0.00014 0.00006 0.00019 1.89806 A23 0.89684 0.00043 -0.00014 0.00003 -0.00010 0.89674 A24 2.09487 -0.00020 -0.00025 0.00024 0.00001 2.09488 A25 2.08979 -0.00006 0.00018 0.00018 0.00039 2.09018 A26 1.43982 0.00000 0.00029 -0.00002 0.00026 1.44008 A27 2.15841 0.00037 0.00053 0.00013 0.00065 2.15905 A28 1.55097 0.00003 0.00058 0.00022 0.00079 1.55176 A29 2.00749 -0.00011 0.00029 -0.00035 -0.00005 2.00744 A30 2.24216 0.00057 -0.00088 -0.00015 -0.00102 2.24114 A31 1.51183 0.00020 -0.00038 -0.00022 -0.00061 1.51123 A32 1.48545 0.00016 -0.00104 -0.00020 -0.00125 1.48420 A33 1.43191 0.00024 0.00007 0.00009 0.00015 1.43205 A34 1.40976 0.00021 -0.00068 -0.00020 -0.00089 1.40888 A35 2.07579 0.00058 -0.00030 -0.00011 -0.00042 2.07537 A36 0.81156 0.00041 -0.00008 0.00008 0.00000 0.81157 A37 0.82052 0.00041 -0.00003 0.00006 0.00003 0.82055 A38 0.72365 0.00037 0.00018 -0.00002 0.00016 0.72381 A39 0.81157 0.00041 -0.00008 0.00008 0.00000 0.81158 A40 0.82052 0.00041 -0.00003 0.00006 0.00003 0.82055 A41 1.43984 0.00000 0.00028 -0.00002 0.00025 1.44009 A42 2.24221 0.00057 -0.00088 -0.00015 -0.00103 2.24118 A43 1.43184 0.00024 0.00009 0.00009 0.00017 1.43201 A44 0.72365 0.00037 0.00018 -0.00002 0.00016 0.72382 A45 2.15845 0.00037 0.00052 0.00012 0.00064 2.15908 A46 1.51186 0.00020 -0.00038 -0.00022 -0.00061 1.51125 A47 1.40968 0.00021 -0.00067 -0.00019 -0.00086 1.40882 A48 1.55101 0.00003 0.00057 0.00022 0.00077 1.55178 A49 1.48550 0.00016 -0.00104 -0.00021 -0.00126 1.48424 A50 2.07571 0.00058 -0.00029 -0.00011 -0.00039 2.07531 A51 2.09488 -0.00020 -0.00025 0.00024 0.00000 2.09488 A52 2.08980 -0.00006 0.00019 0.00017 0.00039 2.09020 A53 2.00747 -0.00011 0.00027 -0.00034 -0.00005 2.00742 A54 0.89683 0.00043 -0.00014 0.00004 -0.00010 0.89673 A55 1.70174 0.00000 -0.00028 0.00002 -0.00025 1.70149 A56 1.89796 0.00010 0.00012 0.00005 0.00016 1.89812 A57 1.70180 0.00000 -0.00029 0.00002 -0.00026 1.70153 A58 1.89785 0.00010 0.00013 0.00006 0.00019 1.89804 A59 2.12846 -0.00015 0.00008 0.00018 0.00029 2.12875 A60 2.06154 0.00004 -0.00013 -0.00010 -0.00022 2.06131 A61 2.06154 0.00004 -0.00013 -0.00010 -0.00023 2.06131 A62 0.81156 0.00041 -0.00008 0.00008 0.00000 0.81157 A63 0.82052 0.00041 -0.00003 0.00006 0.00003 0.82055 A64 1.43980 0.00000 0.00029 -0.00002 0.00026 1.44006 A65 2.24213 0.00058 -0.00086 -0.00014 -0.00100 2.24113 A66 1.43190 0.00024 0.00009 0.00009 0.00017 1.43207 A67 0.72367 0.00037 0.00018 -0.00003 0.00015 0.72382 A68 2.15852 0.00037 0.00050 0.00012 0.00062 2.15913 A69 1.51191 0.00020 -0.00038 -0.00023 -0.00061 1.51131 A70 1.40949 0.00021 -0.00063 -0.00017 -0.00080 1.40869 A71 1.55117 0.00003 0.00055 0.00020 0.00074 1.55191 A72 1.48534 0.00016 -0.00101 -0.00019 -0.00121 1.48413 A73 2.07562 0.00058 -0.00026 -0.00010 -0.00036 2.07526 A74 2.09487 -0.00020 -0.00026 0.00024 0.00000 2.09487 A75 2.08983 -0.00006 0.00019 0.00016 0.00038 2.09022 A76 2.00748 -0.00011 0.00027 -0.00034 -0.00005 2.00742 D1 -3.12120 -0.00019 0.00145 0.00023 0.00168 -3.11952 D2 -0.25246 -0.00049 0.00085 0.00014 0.00099 -0.25147 D3 -2.27631 -0.00062 0.00090 0.00010 0.00099 -2.27532 D4 0.48767 0.00073 0.00073 0.00018 0.00092 0.48859 D5 -2.92677 0.00043 0.00013 0.00009 0.00022 -2.92655 D6 1.33257 0.00030 0.00018 0.00004 0.00023 1.33279 D7 -0.84485 0.00044 0.00054 0.00013 0.00068 -0.84417 D8 2.02389 0.00014 -0.00006 0.00004 -0.00002 2.02387 D9 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D10 -1.24223 0.00023 0.00111 0.00022 0.00134 -1.24089 D11 1.62651 -0.00007 0.00052 0.00013 0.00064 1.62715 D12 -0.39734 -0.00021 0.00057 0.00008 0.00065 -0.39669 D13 -1.66067 0.00003 0.00062 0.00012 0.00075 -1.65992 D14 1.20807 -0.00027 0.00002 0.00002 0.00005 1.20812 D15 -0.81578 -0.00041 0.00007 -0.00002 0.00006 -0.81572 D16 0.41443 -0.00007 -0.00027 -0.00012 -0.00039 0.41404 D17 -0.00008 0.00000 0.00002 0.00000 0.00002 -0.00006 D18 2.14909 0.00008 -0.00021 -0.00008 -0.00029 2.14880 D19 2.55558 -0.00013 -0.00064 0.00013 -0.00051 2.55507 D20 2.14106 -0.00007 -0.00035 0.00026 -0.00010 2.14097 D21 -1.99295 0.00001 -0.00058 0.00018 -0.00041 -1.99336 D22 -1.70744 0.00005 -0.00040 -0.00028 -0.00068 -1.70812 D23 -2.12196 0.00012 -0.00012 -0.00015 -0.00027 -2.12222 D24 0.02722 0.00020 -0.00035 -0.00023 -0.00058 0.02664 D25 3.09594 0.00000 0.00055 0.00006 0.00060 3.09654 D26 2.68143 0.00007 0.00083 0.00018 0.00101 2.68244 D27 -1.45258 0.00015 0.00060 0.00010 0.00070 -1.45189 D28 2.08109 -0.00011 0.00023 0.00016 0.00039 2.08148 D29 1.66657 -0.00004 0.00052 0.00029 0.00080 1.66738 D30 -2.46744 0.00004 0.00029 0.00021 0.00049 -2.46695 D31 3.12135 0.00019 -0.00149 -0.00025 -0.00174 3.11961 D32 -0.48761 -0.00073 -0.00072 -0.00018 -0.00091 -0.48852 D33 0.84487 -0.00044 -0.00054 -0.00014 -0.00068 0.84419 D34 1.24249 -0.00023 -0.00115 -0.00024 -0.00140 1.24109 D35 1.66072 -0.00003 -0.00063 -0.00012 -0.00075 1.65996 D36 0.25260 0.00049 -0.00089 -0.00015 -0.00104 0.25156 D37 2.92683 -0.00043 -0.00012 -0.00009 -0.00022 2.92662 D38 -2.02387 -0.00014 0.00006 -0.00004 0.00001 -2.02386 D39 -1.62626 0.00007 -0.00055 -0.00015 -0.00070 -1.62696 D40 -1.20803 0.00027 -0.00003 -0.00002 -0.00006 -1.20808 D41 2.27654 0.00062 -0.00096 -0.00012 -0.00107 2.27547 D42 -1.33242 -0.00030 -0.00019 -0.00005 -0.00024 -1.33266 D43 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00005 D44 0.39768 0.00021 -0.00062 -0.00011 -0.00072 0.39696 D45 0.81591 0.00041 -0.00010 0.00001 -0.00008 0.81583 D46 -2.68132 -0.00007 -0.00084 -0.00020 -0.00103 -2.68235 D47 -1.66650 0.00004 -0.00051 -0.00030 -0.00081 -1.66731 D48 -0.00008 0.00000 0.00002 0.00000 0.00002 -0.00006 D49 -2.14134 0.00007 0.00040 -0.00024 0.00017 -2.14118 D50 2.12178 -0.00012 0.00017 0.00016 0.00032 2.12210 D51 1.45271 -0.00015 -0.00062 -0.00011 -0.00073 1.45199 D52 2.46753 -0.00004 -0.00029 -0.00022 -0.00050 2.46703 D53 -2.14923 -0.00008 0.00024 0.00009 0.00032 -2.14891 D54 1.99269 -0.00001 0.00063 -0.00016 0.00047 1.99316 D55 -0.02737 -0.00020 0.00039 0.00024 0.00063 -0.02675 D56 -3.09564 0.00000 -0.00059 -0.00008 -0.00066 -3.09630 D57 -2.08082 0.00011 -0.00026 -0.00019 -0.00044 -2.08126 D58 -0.41440 0.00007 0.00027 0.00012 0.00039 -0.41401 D59 -2.55566 0.00013 0.00066 -0.00012 0.00053 -2.55513 D60 1.70746 -0.00005 0.00042 0.00027 0.00069 1.70815 D61 2.68141 0.00007 0.00082 0.00019 0.00100 2.68241 D62 1.66656 -0.00004 0.00050 0.00030 0.00080 1.66735 D63 -0.00013 0.00000 0.00001 0.00001 0.00003 -0.00010 D64 2.14106 -0.00007 -0.00037 0.00026 -0.00011 2.14095 D65 -2.12202 0.00012 -0.00013 -0.00014 -0.00027 -2.12228 D66 -1.45263 0.00015 0.00061 0.00010 0.00071 -1.45193 D67 -2.46749 0.00004 0.00029 0.00021 0.00050 -2.46699 D68 2.14901 0.00008 -0.00020 -0.00007 -0.00027 2.14874 D69 -1.99298 0.00001 -0.00059 0.00018 -0.00041 -1.99339 D70 0.02713 0.00020 -0.00035 -0.00022 -0.00056 0.02657 D71 3.09594 0.00000 0.00054 0.00006 0.00059 3.09653 D72 2.08109 -0.00011 0.00022 0.00017 0.00038 2.08147 D73 0.41440 -0.00007 -0.00027 -0.00012 -0.00039 0.41402 D74 2.55560 -0.00013 -0.00066 0.00013 -0.00052 2.55507 D75 -1.70748 0.00005 -0.00042 -0.00026 -0.00068 -1.70816 D76 -0.41442 0.00007 0.00027 0.00012 0.00039 -0.41404 D77 -0.00013 0.00000 0.00001 0.00001 0.00003 -0.00010 D78 -2.14930 -0.00008 0.00025 0.00009 0.00034 -2.14896 D79 -2.55564 0.00013 0.00065 -0.00013 0.00052 -2.55512 D80 -2.14134 0.00007 0.00039 -0.00024 0.00016 -2.14119 D81 1.99267 -0.00001 0.00063 -0.00016 0.00047 1.99314 D82 1.70741 -0.00005 0.00041 0.00029 0.00069 1.70811 D83 2.12171 -0.00012 0.00016 0.00018 0.00033 2.12204 D84 -0.02746 -0.00019 0.00039 0.00026 0.00064 -0.02681 D85 -3.09564 0.00000 -0.00059 -0.00008 -0.00067 -3.09631 D86 -2.68134 -0.00007 -0.00085 -0.00019 -0.00103 -2.68237 D87 1.45268 -0.00015 -0.00061 -0.00011 -0.00072 1.45196 D88 -2.08082 0.00011 -0.00027 -0.00018 -0.00045 -2.08127 D89 -1.66652 0.00004 -0.00052 -0.00029 -0.00081 -1.66734 D90 2.46750 -0.00004 -0.00029 -0.00021 -0.00050 2.46700 D91 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D92 0.84480 -0.00044 -0.00054 -0.00013 -0.00067 0.84413 D93 -2.02399 -0.00013 0.00008 -0.00003 0.00005 -2.02394 D94 0.39765 0.00021 -0.00062 -0.00010 -0.00072 0.39693 D95 1.24241 -0.00023 -0.00115 -0.00023 -0.00138 1.24103 D96 -1.62638 0.00007 -0.00053 -0.00013 -0.00066 -1.62704 D97 0.81588 0.00041 -0.00010 0.00002 -0.00008 0.81580 D98 1.66064 -0.00003 -0.00063 -0.00010 -0.00074 1.65990 D99 -1.20815 0.00027 -0.00001 -0.00001 -0.00002 -1.20817 D100 2.27659 0.00062 -0.00097 -0.00012 -0.00108 2.27551 D101 3.12136 0.00019 -0.00150 -0.00024 -0.00174 3.11961 D102 0.25257 0.00049 -0.00088 -0.00015 -0.00102 0.25154 D103 -1.33237 -0.00030 -0.00021 -0.00005 -0.00026 -1.33263 D104 -0.48761 -0.00073 -0.00073 -0.00018 -0.00092 -0.48853 D105 2.92678 -0.00043 -0.00011 -0.00008 -0.00020 2.92658 D106 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00005 D107 -0.39730 -0.00021 0.00057 0.00008 0.00064 -0.39666 D108 -0.81575 -0.00041 0.00008 -0.00003 0.00005 -0.81569 D109 -2.27637 -0.00062 0.00093 0.00010 0.00102 -2.27535 D110 1.33252 0.00030 0.00020 0.00005 0.00025 1.33277 D111 -0.84478 0.00044 0.00053 0.00013 0.00067 -0.84412 D112 -1.24215 0.00023 0.00111 0.00021 0.00132 -1.24083 D113 -1.66059 0.00003 0.00062 0.00010 0.00073 -1.65986 D114 -3.12122 -0.00019 0.00147 0.00023 0.00170 -3.11952 D115 0.48767 0.00073 0.00074 0.00018 0.00093 0.48860 D116 2.02401 0.00013 -0.00009 0.00003 -0.00005 2.02395 D117 1.62664 -0.00007 0.00049 0.00011 0.00060 1.62724 D118 1.20820 -0.00027 0.00000 0.00001 0.00001 1.20821 D119 -0.25243 -0.00049 0.00085 0.00014 0.00098 -0.25145 D120 -2.92672 0.00043 0.00012 0.00008 0.00020 -2.92652 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001652 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-6.910389D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0005 ! ! R2 R(1,4) 1.0743 -DE/DX = 0.0006 ! ! R3 R(1,8) 1.0729 -DE/DX = 0.0003 ! ! R4 R(1,10) 2.7862 -DE/DX = -0.0016 ! ! R5 R(1,11) 2.2 -DE/DX = -0.0025 ! ! R6 R(1,14) 2.5984 -DE/DX = -0.0014 ! ! R7 R(1,15) 2.5128 -DE/DX = -0.0014 ! ! R8 R(2,3) 1.3814 -DE/DX = 0.0005 ! ! R9 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.7861 -DE/DX = -0.0016 ! ! R11 R(2,11) 2.7861 -DE/DX = -0.0016 ! ! R12 R(3,6) 1.0743 -DE/DX = 0.0006 ! ! R13 R(3,7) 1.0729 -DE/DX = 0.0003 ! ! R14 R(3,9) 2.2 -DE/DX = -0.0025 ! ! R15 R(3,10) 2.7861 -DE/DX = -0.0016 ! ! R16 R(3,12) 2.5985 -DE/DX = -0.0014 ! ! R17 R(3,16) 2.5129 -DE/DX = -0.0014 ! ! R18 R(4,11) 2.5984 -DE/DX = -0.0014 ! ! R19 R(6,9) 2.5984 -DE/DX = -0.0014 ! ! R20 R(7,9) 2.513 -DE/DX = -0.0014 ! ! R21 R(8,11) 2.5129 -DE/DX = -0.0014 ! ! R22 R(9,10) 1.3814 -DE/DX = 0.0005 ! ! R23 R(9,12) 1.0743 -DE/DX = 0.0006 ! ! R24 R(9,16) 1.0729 -DE/DX = 0.0003 ! ! R25 R(10,11) 1.3814 -DE/DX = 0.0005 ! ! R26 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R27 R(11,14) 1.0743 -DE/DX = 0.0006 ! ! R28 R(11,15) 1.0729 -DE/DX = 0.0003 ! ! A1 A(2,1,4) 120.0271 -DE/DX = -0.0002 ! ! A2 A(2,1,8) 119.7387 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 82.4934 -DE/DX = 0.0 ! ! A4 A(2,1,14) 123.6716 -DE/DX = 0.0004 ! ! A5 A(2,1,15) 88.8734 -DE/DX = 0.0 ! ! A6 A(4,1,8) 115.0206 -DE/DX = -0.0001 ! ! A7 A(4,1,10) 128.4614 -DE/DX = 0.0006 ! ! A8 A(4,1,14) 86.6239 -DE/DX = 0.0002 ! ! A9 A(4,1,15) 85.1002 -DE/DX = 0.0002 ! ! A10 A(8,1,10) 82.0461 -DE/DX = 0.0002 ! ! A11 A(8,1,14) 80.7622 -DE/DX = 0.0002 ! ! A12 A(8,1,15) 118.929 -DE/DX = 0.0006 ! ! A13 A(10,1,14) 46.4986 -DE/DX = 0.0004 ! ! A14 A(10,1,15) 47.0125 -DE/DX = 0.0004 ! ! A15 A(14,1,15) 41.4632 -DE/DX = 0.0004 ! ! A16 A(1,2,3) 121.9514 -DE/DX = -0.0001 ! ! A17 A(1,2,5) 118.1178 -DE/DX = 0.0 ! ! A18 A(1,2,9) 97.5071 -DE/DX = 0.0 ! ! A19 A(3,2,5) 118.1167 -DE/DX = 0.0 ! ! A20 A(3,2,11) 97.5042 -DE/DX = 0.0 ! ! A21 A(5,2,9) 108.7338 -DE/DX = 0.0001 ! ! A22 A(5,2,11) 108.74 -DE/DX = 0.0001 ! ! A23 A(9,2,11) 51.3852 -DE/DX = 0.0004 ! ! A24 A(2,3,6) 120.0274 -DE/DX = -0.0002 ! ! A25 A(2,3,7) 119.7364 -DE/DX = -0.0001 ! ! A26 A(2,3,10) 82.4955 -DE/DX = 0.0 ! ! A27 A(2,3,12) 123.6675 -DE/DX = 0.0004 ! ! A28 A(2,3,16) 88.8639 -DE/DX = 0.0 ! ! A29 A(6,3,7) 115.0206 -DE/DX = -0.0001 ! ! A30 A(6,3,10) 128.4663 -DE/DX = 0.0006 ! ! A31 A(6,3,12) 86.6217 -DE/DX = 0.0002 ! ! A32 A(6,3,16) 85.1099 -DE/DX = 0.0002 ! ! A33 A(7,3,10) 82.0422 -DE/DX = 0.0002 ! ! A34 A(7,3,12) 80.7734 -DE/DX = 0.0002 ! ! A35 A(7,3,16) 118.9341 -DE/DX = 0.0006 ! ! A36 A(10,3,12) 46.4992 -DE/DX = 0.0004 ! ! A37 A(10,3,16) 47.0124 -DE/DX = 0.0004 ! ! A38 A(12,3,16) 41.4621 -DE/DX = 0.0004 ! ! A39 A(2,9,6) 46.4997 -DE/DX = 0.0004 ! ! A40 A(2,9,7) 47.0123 -DE/DX = 0.0004 ! ! A41 A(2,9,10) 82.4969 -DE/DX = 0.0 ! ! A42 A(2,9,12) 128.4691 -DE/DX = 0.0006 ! ! A43 A(2,9,16) 82.0384 -DE/DX = 0.0002 ! ! A44 A(6,9,7) 41.4622 -DE/DX = 0.0004 ! ! A45 A(6,9,10) 123.6699 -DE/DX = 0.0004 ! ! A46 A(6,9,12) 86.6234 -DE/DX = 0.0002 ! ! A47 A(6,9,16) 80.7688 -DE/DX = 0.0002 ! ! A48 A(7,9,10) 88.8661 -DE/DX = 0.0 ! ! A49 A(7,9,12) 85.1129 -DE/DX = 0.0002 ! ! A50 A(7,9,16) 118.9293 -DE/DX = 0.0006 ! ! A51 A(10,9,12) 120.0278 -DE/DX = -0.0002 ! ! A52 A(10,9,16) 119.7369 -DE/DX = -0.0001 ! ! A53 A(12,9,16) 115.0195 -DE/DX = -0.0001 ! ! A54 A(1,10,3) 51.3845 -DE/DX = 0.0004 ! ! A55 A(1,10,9) 97.5026 -DE/DX = 0.0 ! ! A56 A(1,10,13) 108.7449 -DE/DX = 0.0001 ! ! A57 A(3,10,11) 97.5057 -DE/DX = 0.0 ! ! A58 A(3,10,13) 108.739 -DE/DX = 0.0001 ! ! A59 A(9,10,11) 121.9516 -DE/DX = -0.0001 ! ! A60 A(9,10,13) 118.1173 -DE/DX = 0.0 ! ! A61 A(11,10,13) 118.1176 -DE/DX = 0.0 ! ! A62 A(2,11,4) 46.4991 -DE/DX = 0.0004 ! ! A63 A(2,11,8) 47.0124 -DE/DX = 0.0004 ! ! A64 A(2,11,10) 82.4946 -DE/DX = 0.0 ! ! A65 A(2,11,14) 128.4648 -DE/DX = 0.0006 ! ! A66 A(2,11,15) 82.042 -DE/DX = 0.0002 ! ! A67 A(4,11,8) 41.4633 -DE/DX = 0.0004 ! ! A68 A(4,11,10) 123.6738 -DE/DX = 0.0004 ! ! A69 A(4,11,14) 86.6262 -DE/DX = 0.0002 ! ! A70 A(4,11,15) 80.7577 -DE/DX = 0.0002 ! ! A71 A(8,11,10) 88.8755 -DE/DX = 0.0 ! ! A72 A(8,11,14) 85.1037 -DE/DX = 0.0002 ! ! A73 A(8,11,15) 118.9241 -DE/DX = 0.0006 ! ! A74 A(10,11,14) 120.0275 -DE/DX = -0.0002 ! ! A75 A(10,11,15) 119.7387 -DE/DX = -0.0001 ! ! A76 A(14,11,15) 115.0199 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -178.8318 -DE/DX = -0.0002 ! ! D2 D(4,1,2,5) -14.465 -DE/DX = -0.0005 ! ! D3 D(4,1,2,9) -130.4229 -DE/DX = -0.0006 ! ! D4 D(8,1,2,3) 27.9416 -DE/DX = 0.0007 ! ! D5 D(8,1,2,5) -167.6916 -DE/DX = 0.0004 ! ! D6 D(8,1,2,9) 76.3505 -DE/DX = 0.0003 ! ! D7 D(10,1,2,3) -48.4065 -DE/DX = 0.0004 ! ! D8 D(10,1,2,5) 115.9603 -DE/DX = 0.0001 ! ! D9 D(10,1,2,9) 0.0023 -DE/DX = 0.0 ! ! D10 D(14,1,2,3) -71.1747 -DE/DX = 0.0002 ! ! D11 D(14,1,2,5) 93.1921 -DE/DX = -0.0001 ! ! D12 D(14,1,2,9) -22.7658 -DE/DX = -0.0002 ! ! D13 D(15,1,2,3) -95.1494 -DE/DX = 0.0 ! ! D14 D(15,1,2,5) 69.2175 -DE/DX = -0.0003 ! ! D15 D(15,1,2,9) -46.7405 -DE/DX = -0.0004 ! ! D16 D(2,1,10,3) 23.7451 -DE/DX = -0.0001 ! ! D17 D(2,1,10,9) -0.0047 -DE/DX = 0.0 ! ! D18 D(2,1,10,13) 123.1339 -DE/DX = 0.0001 ! ! D19 D(4,1,10,3) 146.4237 -DE/DX = -0.0001 ! ! D20 D(4,1,10,9) 122.6738 -DE/DX = -0.0001 ! ! D21 D(4,1,10,13) -114.1876 -DE/DX = 0.0 ! ! D22 D(8,1,10,3) -97.8292 -DE/DX = 0.0 ! ! D23 D(8,1,10,9) -121.5791 -DE/DX = 0.0001 ! ! D24 D(8,1,10,13) 1.5596 -DE/DX = 0.0002 ! ! D25 D(14,1,10,3) 177.3843 -DE/DX = 0.0 ! ! D26 D(14,1,10,9) 153.6344 -DE/DX = 0.0001 ! ! D27 D(14,1,10,13) -83.227 -DE/DX = 0.0001 ! ! D28 D(15,1,10,3) 119.2375 -DE/DX = -0.0001 ! ! D29 D(15,1,10,9) 95.4876 -DE/DX = 0.0 ! ! D30 D(15,1,10,13) -141.3738 -DE/DX = 0.0 ! ! D31 D(1,2,3,6) 178.8401 -DE/DX = 0.0002 ! ! D32 D(1,2,3,7) -27.9379 -DE/DX = -0.0007 ! ! D33 D(1,2,3,10) 48.4076 -DE/DX = -0.0004 ! ! D34 D(1,2,3,12) 71.1892 -DE/DX = -0.0002 ! ! D35 D(1,2,3,16) 95.1521 -DE/DX = 0.0 ! ! D36 D(5,2,3,6) 14.4731 -DE/DX = 0.0005 ! ! D37 D(5,2,3,7) 167.6951 -DE/DX = -0.0004 ! ! D38 D(5,2,3,10) -115.9594 -DE/DX = -0.0001 ! ! D39 D(5,2,3,12) -93.1778 -DE/DX = 0.0001 ! ! D40 D(5,2,3,16) -69.2149 -DE/DX = 0.0003 ! ! D41 D(11,2,3,6) 130.4363 -DE/DX = 0.0006 ! ! D42 D(11,2,3,7) -76.3418 -DE/DX = -0.0003 ! ! D43 D(11,2,3,10) 0.0037 -DE/DX = 0.0 ! ! D44 D(11,2,3,12) 22.7853 -DE/DX = 0.0002 ! ! D45 D(11,2,3,16) 46.7482 -DE/DX = 0.0004 ! ! D46 D(1,2,9,6) -153.6285 -DE/DX = -0.0001 ! ! D47 D(1,2,9,7) -95.4836 -DE/DX = 0.0 ! ! D48 D(1,2,9,10) -0.0047 -DE/DX = 0.0 ! ! D49 D(1,2,9,12) -122.6899 -DE/DX = 0.0001 ! ! D50 D(1,2,9,16) 121.5688 -DE/DX = -0.0001 ! ! D51 D(5,2,9,6) 83.2344 -DE/DX = -0.0001 ! ! D52 D(5,2,9,7) 141.3792 -DE/DX = 0.0 ! ! D53 D(5,2,9,10) -123.1419 -DE/DX = -0.0001 ! ! D54 D(5,2,9,12) 114.1729 -DE/DX = 0.0 ! ! D55 D(5,2,9,16) -1.5684 -DE/DX = -0.0002 ! ! D56 D(11,2,9,6) -177.367 -DE/DX = 0.0 ! ! D57 D(11,2,9,7) -119.2221 -DE/DX = 0.0001 ! ! D58 D(11,2,9,10) -23.7432 -DE/DX = 0.0001 ! ! D59 D(11,2,9,12) -146.4285 -DE/DX = 0.0001 ! ! D60 D(11,2,9,16) 97.8303 -DE/DX = 0.0 ! ! D61 D(3,2,11,4) 153.6334 -DE/DX = 0.0001 ! ! D62 D(3,2,11,8) 95.4867 -DE/DX = 0.0 ! ! D63 D(3,2,11,10) -0.0075 -DE/DX = 0.0 ! ! D64 D(3,2,11,14) 122.6738 -DE/DX = -0.0001 ! ! D65 D(3,2,11,15) -121.5825 -DE/DX = 0.0001 ! ! D66 D(5,2,11,4) -83.2299 -DE/DX = 0.0001 ! ! D67 D(5,2,11,8) -141.3766 -DE/DX = 0.0 ! ! D68 D(5,2,11,10) 123.1293 -DE/DX = 0.0001 ! ! D69 D(5,2,11,14) -114.1894 -DE/DX = 0.0 ! ! D70 D(5,2,11,15) 1.5543 -DE/DX = 0.0002 ! ! D71 D(9,2,11,4) 177.3844 -DE/DX = 0.0 ! ! D72 D(9,2,11,8) 119.2377 -DE/DX = -0.0001 ! ! D73 D(9,2,11,10) 23.7435 -DE/DX = -0.0001 ! ! D74 D(9,2,11,14) 146.4248 -DE/DX = -0.0001 ! ! D75 D(9,2,11,15) -97.8315 -DE/DX = 0.0001 ! ! D76 D(2,3,10,1) -23.7448 -DE/DX = 0.0001 ! ! D77 D(2,3,10,11) -0.0075 -DE/DX = 0.0 ! ! D78 D(2,3,10,13) -123.1456 -DE/DX = -0.0001 ! ! D79 D(6,3,10,1) -146.4273 -DE/DX = 0.0001 ! ! D80 D(6,3,10,11) -122.69 -DE/DX = 0.0001 ! ! D81 D(6,3,10,13) 114.1719 -DE/DX = 0.0 ! ! D82 D(7,3,10,1) 97.8276 -DE/DX = 0.0 ! ! D83 D(7,3,10,11) 121.5649 -DE/DX = -0.0001 ! ! D84 D(7,3,10,13) -1.5733 -DE/DX = -0.0002 ! ! D85 D(12,3,10,1) -177.3669 -DE/DX = 0.0 ! ! D86 D(12,3,10,11) -153.6296 -DE/DX = -0.0001 ! ! D87 D(12,3,10,13) 83.2322 -DE/DX = -0.0001 ! ! D88 D(16,3,10,1) -119.222 -DE/DX = 0.0001 ! ! D89 D(16,3,10,11) -95.4847 -DE/DX = 0.0 ! ! D90 D(16,3,10,13) 141.3771 -DE/DX = 0.0 ! ! D91 D(2,9,10,1) 0.0023 -DE/DX = 0.0 ! ! D92 D(2,9,10,11) 48.4036 -DE/DX = -0.0004 ! ! D93 D(2,9,10,13) -115.9659 -DE/DX = -0.0001 ! ! D94 D(6,9,10,1) 22.7835 -DE/DX = 0.0002 ! ! D95 D(6,9,10,11) 71.1848 -DE/DX = -0.0002 ! ! D96 D(6,9,10,13) -93.1847 -DE/DX = 0.0001 ! ! D97 D(7,9,10,1) 46.7465 -DE/DX = 0.0004 ! ! D98 D(7,9,10,11) 95.1478 -DE/DX = 0.0 ! ! D99 D(7,9,10,13) -69.2218 -DE/DX = 0.0003 ! ! D100 D(12,9,10,1) 130.4392 -DE/DX = 0.0006 ! ! D101 D(12,9,10,11) 178.8405 -DE/DX = 0.0002 ! ! D102 D(12,9,10,13) 14.471 -DE/DX = 0.0005 ! ! D103 D(16,9,10,1) -76.3394 -DE/DX = -0.0003 ! ! D104 D(16,9,10,11) -27.9381 -DE/DX = -0.0007 ! ! D105 D(16,9,10,13) 167.6924 -DE/DX = -0.0004 ! ! D106 D(3,10,11,2) 0.0037 -DE/DX = 0.0 ! ! D107 D(3,10,11,4) -22.7638 -DE/DX = -0.0002 ! ! D108 D(3,10,11,8) -46.7388 -DE/DX = -0.0004 ! ! D109 D(3,10,11,14) -130.4265 -DE/DX = -0.0006 ! ! D110 D(3,10,11,15) 76.3478 -DE/DX = 0.0003 ! ! D111 D(9,10,11,2) -48.4025 -DE/DX = 0.0004 ! ! D112 D(9,10,11,4) -71.1701 -DE/DX = 0.0002 ! ! D113 D(9,10,11,8) -95.145 -DE/DX = 0.0 ! ! D114 D(9,10,11,14) -178.8327 -DE/DX = -0.0002 ! ! D115 D(9,10,11,15) 27.9416 -DE/DX = 0.0007 ! ! D116 D(13,10,11,2) 115.967 -DE/DX = 0.0001 ! ! D117 D(13,10,11,4) 93.1994 -DE/DX = -0.0001 ! ! D118 D(13,10,11,8) 69.2245 -DE/DX = -0.0003 ! ! D119 D(13,10,11,14) -14.4632 -DE/DX = -0.0005 ! ! D120 D(13,10,11,15) -167.6889 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063195 -1.207591 0.283255 2 6 0 -1.447626 0.000454 -0.265408 3 6 0 -1.062419 1.208206 0.283392 4 1 0 -1.365072 -2.128688 -0.179860 5 1 0 -1.838324 0.000645 -1.267897 6 1 0 -1.363814 2.129549 -0.179542 7 1 0 -0.858284 1.274097 1.334652 8 1 0 -0.859152 -1.273783 1.334512 9 6 0 1.063319 1.207553 -0.283401 10 6 0 1.447824 -0.000431 0.265376 11 6 0 1.062617 -1.208247 -0.283255 12 1 0 1.365312 2.128716 0.179501 13 1 0 1.838632 -0.000484 1.267822 14 1 0 1.363973 -2.129529 0.179831 15 1 0 0.858459 -1.274320 -1.334498 16 1 0 0.859152 1.273577 -1.334646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381374 0.000000 3 C 2.415797 1.381387 0.000000 4 H 1.074255 2.132458 3.382463 0.000000 5 H 2.113465 1.075931 2.113464 2.437591 0.000000 6 H 3.382463 2.132473 1.074254 4.258237 2.437603 7 H 2.702998 2.128305 1.072921 3.758925 3.058663 8 H 1.072919 2.128316 2.703042 1.811115 3.058672 9 C 3.267427 2.786082 2.200003 4.127748 3.293234 10 C 2.786176 2.943700 2.786117 3.555291 3.626251 11 C 2.200003 2.786144 3.267432 2.598380 3.293387 12 H 4.127876 3.555287 2.598463 5.070466 4.109372 13 H 3.293491 3.626333 3.293346 4.109593 4.466528 14 H 2.598424 3.555299 4.127780 2.752646 4.109532 15 H 2.512834 2.843595 3.531328 2.647117 2.983724 16 H 3.531178 2.843473 2.512918 4.225649 2.983486 6 7 8 9 10 6 H 0.000000 7 H 1.811116 0.000000 8 H 3.758951 2.547880 0.000000 9 C 2.598430 2.512982 3.531368 0.000000 10 C 3.555289 2.843573 2.843698 1.381386 0.000000 11 C 4.127858 3.531220 2.512899 2.415800 1.381376 12 H 2.752643 2.647476 4.226026 1.074254 2.132476 13 H 4.109448 2.983686 2.983920 2.113470 1.075931 14 H 5.070474 4.225719 2.647239 3.382468 2.132464 15 H 4.225961 4.070135 3.173925 2.703048 2.128319 16 H 2.647364 3.174073 4.070137 1.072921 2.128310 11 12 13 14 15 11 C 0.000000 12 H 3.382468 0.000000 13 H 2.113464 2.437616 0.000000 14 H 1.074255 4.258245 2.437592 0.000000 15 H 1.072920 3.758956 3.058670 1.811109 0.000000 16 H 2.703011 1.811106 3.058668 3.758937 2.547897 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 -1.070344 1.207913 -0.253699 2 6 0 -1.439803 -0.000012 0.305415 3 6 0 -1.070330 -1.207884 -0.253842 4 1 0 -1.358983 2.129103 0.217597 5 1 0 -1.802572 -0.000083 1.318345 6 1 0 -1.359071 -2.129133 0.217273 7 1 0 -0.895425 -1.273837 -1.310353 8 1 0 -0.895489 1.274043 -1.310206 9 6 0 1.070297 -1.207899 0.253830 10 6 0 1.439828 -0.000035 -0.305399 11 6 0 1.070350 1.207901 0.253688 12 1 0 1.359059 -2.129157 -0.217256 13 1 0 1.802708 -0.000102 -1.318289 14 1 0 1.359047 2.129089 -0.217577 15 1 0 0.895421 1.274036 1.310184 16 1 0 0.895318 -1.273861 1.310329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620086 3.6644288 2.3307085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08958 -1.03944 -0.94001 -0.87941 Alpha occ. eigenvalues -- -0.75803 -0.74725 -0.65315 -0.63691 -0.60330 Alpha occ. eigenvalues -- -0.57873 -0.52961 -0.51239 -0.50422 -0.49618 Alpha occ. eigenvalues -- -0.47984 -0.30266 -0.30060 Alpha virt. eigenvalues -- 0.15810 0.16891 0.28187 0.28814 0.31325 Alpha virt. eigenvalues -- 0.31958 0.32708 0.32977 0.37696 0.38173 Alpha virt. eigenvalues -- 0.38743 0.38762 0.41740 0.53945 0.53996 Alpha virt. eigenvalues -- 0.58239 0.58619 0.87546 0.88089 0.88564 Alpha virt. eigenvalues -- 0.93207 0.98201 0.99654 1.06232 1.07149 Alpha virt. eigenvalues -- 1.07228 1.08351 1.11641 1.13239 1.18318 Alpha virt. eigenvalues -- 1.24310 1.30005 1.30328 1.31638 1.33884 Alpha virt. eigenvalues -- 1.34740 1.38117 1.40399 1.41065 1.43304 Alpha virt. eigenvalues -- 1.46188 1.51122 1.60773 1.64806 1.65637 Alpha virt. eigenvalues -- 1.75781 1.86352 1.97311 2.23422 2.26144 Alpha virt. eigenvalues -- 2.66269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304174 0.441286 -0.106075 0.389727 -0.040864 0.003065 2 C 0.441286 5.273129 0.441266 -0.046117 0.405875 -0.046114 3 C -0.106075 0.441266 5.304165 0.003065 -0.040865 0.389725 4 H 0.389727 -0.046117 0.003065 0.470881 -0.002135 -0.000058 5 H -0.040864 0.405875 -0.040865 -0.002135 0.464145 -0.002135 6 H 0.003065 -0.046114 0.389725 -0.000058 -0.002135 0.470877 7 H 0.000581 -0.051722 0.397133 -0.000016 0.002195 -0.023595 8 H 0.397135 -0.051718 0.000581 -0.023595 0.002195 -0.000016 9 C -0.016808 -0.036351 0.096350 0.000123 0.000130 -0.006549 10 C -0.036341 -0.038544 -0.036347 0.000510 0.000027 0.000510 11 C 0.096318 -0.036346 -0.016808 -0.006548 0.000131 0.000123 12 H 0.000123 0.000510 -0.006547 0.000000 -0.000007 -0.000048 13 H 0.000131 0.000027 0.000130 -0.000007 0.000003 -0.000007 14 H -0.006546 0.000510 0.000123 -0.000048 -0.000007 0.000000 15 H -0.011856 -0.003750 0.000323 -0.000244 0.000266 -0.000005 16 H 0.000323 -0.003750 -0.011855 -0.000005 0.000267 -0.000244 7 8 9 10 11 12 1 C 0.000581 0.397135 -0.016808 -0.036341 0.096318 0.000123 2 C -0.051722 -0.051718 -0.036351 -0.038544 -0.036346 0.000510 3 C 0.397133 0.000581 0.096350 -0.036347 -0.016808 -0.006547 4 H -0.000016 -0.023595 0.000123 0.000510 -0.006548 0.000000 5 H 0.002195 0.002195 0.000130 0.000027 0.000131 -0.000007 6 H -0.023595 -0.000016 -0.006549 0.000510 0.000123 -0.000048 7 H 0.469735 0.001818 -0.011852 -0.003748 0.000323 -0.000244 8 H 0.001818 0.469727 0.000323 -0.003748 -0.011853 -0.000005 9 C -0.011852 0.000323 5.304161 0.441267 -0.106073 0.389725 10 C -0.003748 -0.003748 0.441267 5.273119 0.441285 -0.046113 11 C 0.000323 -0.011853 -0.106073 0.441285 5.304173 0.003065 12 H -0.000244 -0.000005 0.389725 -0.046113 0.003065 0.470877 13 H 0.000266 0.000266 -0.040864 0.405875 -0.040864 -0.002135 14 H -0.000005 -0.000244 0.003065 -0.046115 0.389727 -0.000058 15 H 0.000002 0.000523 0.000581 -0.051719 0.397136 -0.000016 16 H 0.000523 0.000002 0.397134 -0.051722 0.000582 -0.023596 13 14 15 16 1 C 0.000131 -0.006546 -0.011856 0.000323 2 C 0.000027 0.000510 -0.003750 -0.003750 3 C 0.000130 0.000123 0.000323 -0.011855 4 H -0.000007 -0.000048 -0.000244 -0.000005 5 H 0.000003 -0.000007 0.000266 0.000267 6 H -0.000007 0.000000 -0.000005 -0.000244 7 H 0.000266 -0.000005 0.000002 0.000523 8 H 0.000266 -0.000244 0.000523 0.000002 9 C -0.040864 0.003065 0.000581 0.397134 10 C 0.405875 -0.046115 -0.051719 -0.051722 11 C -0.040864 0.389727 0.397136 0.000582 12 H -0.002135 -0.000058 -0.000016 -0.023596 13 H 0.464141 -0.002135 0.002195 0.002195 14 H -0.002135 0.470881 -0.023596 -0.000016 15 H 0.002195 -0.023596 0.469732 0.001818 16 H 0.002195 -0.000016 0.001818 0.469739 Mulliken atomic charges: 1 1 C -0.414372 2 C -0.248194 3 C -0.414365 4 H 0.214467 5 H 0.210780 6 H 0.214470 7 H 0.218605 8 H 0.218610 9 C -0.414365 10 C -0.248198 11 C -0.414372 12 H 0.214468 13 H 0.210782 14 H 0.214465 15 H 0.218610 16 H 0.218606 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018705 2 C -0.037414 3 C 0.018711 9 C 0.018709 10 C -0.037415 11 C 0.018704 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.5686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9692 YY= -35.6269 ZZ= -36.6071 XY= 0.0001 XZ= -1.9029 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2348 YY= 3.1075 ZZ= 2.1273 XY= 0.0001 XZ= -1.9029 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= -0.0003 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0014 XXZ= -0.0009 XZZ= -0.0004 YZZ= 0.0005 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.7841 YYYY= -307.7003 ZZZZ= -87.1225 XXXY= 0.0007 XXXZ= -13.5497 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= -2.5949 ZZZY= 0.0000 XXYY= -116.3282 XXZZ= -78.7407 YYZZ= -68.7764 XXYZ= 0.0000 YYXZ= -4.1280 ZZXY= 0.0000 N-N= 2.277300391036D+02 E-N=-9.937332909802D+02 KE= 2.311156734156D+02 1|1|UNPC-CHWS-LAP69|FOpt|RHF|3-21G|C6H10|MTS110|27-Oct-2012|0||# opt=m odredundant hf/3-21g geom=connectivity||MS_chair_ts_OPT_FROZEN_22||0,1 |C,-1.0631953326,-1.2075913853,0.2832554839|C,-1.4476262861,0.00045399 24,-0.2654084827|C,-1.0624186613,1.2082056015,0.2833923339|H,-1.365072 162,-2.1286875739,-0.1798597186|H,-1.8383237658,0.0006446519,-1.267897 2243|H,-1.3638144158,2.1295488318,-0.1795418436|H,-0.858284448,1.27409 65569,1.3346517068|H,-0.8591521716,-1.2737832586,1.3345117869|C,1.0633 186572,1.2075527491,-0.2834006824|C,1.4478243538,-0.0004314888,0.26537 59933|C,1.0626173245,-1.2082469128,-0.2832550865|H,1.3653122109,2.1287 164666,0.179500913|H,1.8386319825,-0.0004844776,1.2678219248|H,1.36397 25061,-2.1295286346,0.1798306994|H,0.8584594789,-1.2743202332,-1.33449 79059|H,0.8591519893,1.2735765546,-1.3346459679||Version=EM64W-G09RevC .01|State=1-A|HF=-231.6151844|RMSD=2.942e-009|RMSF=3.249e-003|Dipole=- 0.0000016,0.0000237,-0.0000027|Quadrupole=-3.809384,2.3103434,1.499040 7,0.0018534,1.5641674,-0.0004947|PG=C01 [X(C6H10)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 5 minutes 51.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 27 19:35:05 2012.