Entering Link 1 = C:\G09W\l1.exe PID= 920. 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 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\CHAIR FREEZE d.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- chair freeze d -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.09651 1.20653 0.25243 H 1.36833 2.12915 -0.22526 H 0.89683 1.27548 1.30373 C 1.44529 0.00461 -0.30786 C 1.07048 -1.21076 0.25386 H 1.80557 0.00061 -1.32175 H 1.36717 -2.12972 -0.21682 H 0.9134 -1.27601 1.31354 C -1.09677 1.20624 -0.25252 H -1.36817 2.12908 0.22497 H -0.89733 1.27469 -1.30389 C -1.44532 0.00442 0.30812 C -1.07012 -1.21075 -0.25391 H -1.80519 0.00028 1.32215 H -1.36693 -2.12988 0.21637 H -0.91402 -1.27542 -1.31378 The following ModRedundant input section has been read: B 1 9 D B 5 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.3712 estimate D2E/DX2 ! ! R4 R(1,9) 2.2507 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.6318 estimate D2E/DX2 ! ! R6 R(1,11) 2.5303 estimate D2E/DX2 ! ! R7 R(1,12) 2.8123 estimate D2E/DX2 ! ! R8 R(2,9) 2.6323 estimate D2E/DX2 ! ! R9 R(3,9) 2.53 estimate D2E/DX2 ! ! R10 R(3,12) 2.8447 estimate D2E/DX2 ! ! R11 R(4,5) 1.3904 estimate D2E/DX2 ! ! R12 R(4,6) 1.076 estimate D2E/DX2 ! ! R13 R(4,9) 2.8123 estimate D2E/DX2 ! ! R14 R(4,11) 2.8448 estimate D2E/DX2 ! ! R15 R(4,13) 2.7942 estimate D2E/DX2 ! ! R16 R(5,7) 1.0743 estimate D2E/DX2 ! ! R17 R(5,8) 1.0732 estimate D2E/DX2 ! ! R18 R(5,12) 2.7944 estimate D2E/DX2 ! ! R19 R(5,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(5,15) 2.6052 estimate D2E/DX2 ! ! R21 R(5,16) 2.5298 estimate D2E/DX2 ! ! R22 R(7,13) 2.605 estimate D2E/DX2 ! ! R23 R(8,13) 2.5289 estimate D2E/DX2 ! ! R24 R(9,10) 1.0739 estimate D2E/DX2 ! ! R25 R(9,11) 1.0723 estimate D2E/DX2 ! ! R26 R(9,12) 1.3712 estimate D2E/DX2 ! ! R27 R(12,13) 1.3904 estimate D2E/DX2 ! ! R28 R(12,14) 1.076 estimate D2E/DX2 ! ! R29 R(13,15) 1.0743 estimate D2E/DX2 ! ! R30 R(13,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.3393 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.4588 estimate D2E/DX2 ! ! A3 A(2,1,10) 86.057 estimate D2E/DX2 ! ! A4 A(2,1,11) 84.4165 estimate D2E/DX2 ! ! A5 A(2,1,12) 127.214 estimate D2E/DX2 ! ! A6 A(3,1,4) 120.2879 estimate D2E/DX2 ! ! A7 A(3,1,10) 79.2395 estimate D2E/DX2 ! ! A8 A(3,1,11) 117.0365 estimate D2E/DX2 ! ! A9 A(4,1,10) 122.7655 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.1439 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.0779 estimate D2E/DX2 ! ! A12 A(10,1,12) 45.8625 estimate D2E/DX2 ! ! A13 A(11,1,12) 46.487 estimate D2E/DX2 ! ! A14 A(1,4,5) 122.1791 estimate D2E/DX2 ! ! A15 A(1,4,6) 118.2592 estimate D2E/DX2 ! ! A16 A(1,4,13) 98.3022 estimate D2E/DX2 ! ! A17 A(5,4,6) 117.8843 estimate D2E/DX2 ! ! A18 A(5,4,9) 97.0006 estimate D2E/DX2 ! ! A19 A(5,4,11) 108.0428 estimate D2E/DX2 ! ! A20 A(6,4,9) 108.8318 estimate D2E/DX2 ! ! A21 A(6,4,11) 86.9893 estimate D2E/DX2 ! ! A22 A(6,4,13) 108.5423 estimate D2E/DX2 ! ! A23 A(9,4,13) 51.0779 estimate D2E/DX2 ! ! A24 A(11,4,13) 57.2915 estimate D2E/DX2 ! ! A25 A(4,5,7) 119.7558 estimate D2E/DX2 ! ! A26 A(4,5,8) 119.439 estimate D2E/DX2 ! ! A27 A(4,5,12) 82.5542 estimate D2E/DX2 ! ! A28 A(4,5,15) 123.6961 estimate D2E/DX2 ! ! A29 A(4,5,16) 89.0522 estimate D2E/DX2 ! ! A30 A(7,5,8) 114.8988 estimate D2E/DX2 ! ! A31 A(7,5,12) 128.9864 estimate D2E/DX2 ! ! A32 A(7,5,15) 87.1503 estimate D2E/DX2 ! ! A33 A(7,5,16) 85.6 estimate D2E/DX2 ! ! A34 A(8,5,12) 82.8478 estimate D2E/DX2 ! ! A35 A(8,5,15) 81.7105 estimate D2E/DX2 ! ! A36 A(8,5,16) 119.7005 estimate D2E/DX2 ! ! A37 A(12,5,15) 46.4804 estimate D2E/DX2 ! ! A38 A(12,5,16) 46.915 estimate D2E/DX2 ! ! A39 A(15,5,16) 41.2486 estimate D2E/DX2 ! ! A40 A(2,9,3) 41.073 estimate D2E/DX2 ! ! A41 A(2,9,4) 45.8555 estimate D2E/DX2 ! ! A42 A(2,9,10) 86.0302 estimate D2E/DX2 ! ! A43 A(2,9,11) 79.2572 estimate D2E/DX2 ! ! A44 A(2,9,12) 122.7589 estimate D2E/DX2 ! ! A45 A(3,9,4) 46.4921 estimate D2E/DX2 ! ! A46 A(3,9,10) 84.3828 estimate D2E/DX2 ! ! A47 A(3,9,11) 117.0516 estimate D2E/DX2 ! ! A48 A(4,9,10) 127.1819 estimate D2E/DX2 ! ! A49 A(4,9,12) 82.1441 estimate D2E/DX2 ! ! A50 A(10,9,11) 115.3468 estimate D2E/DX2 ! ! A51 A(10,9,12) 120.4736 estimate D2E/DX2 ! ! A52 A(11,9,12) 120.2728 estimate D2E/DX2 ! ! A53 A(1,12,5) 51.0817 estimate D2E/DX2 ! ! A54 A(1,12,13) 96.9884 estimate D2E/DX2 ! ! A55 A(1,12,14) 108.8196 estimate D2E/DX2 ! ! A56 A(3,12,5) 57.3069 estimate D2E/DX2 ! ! A57 A(3,12,13) 108.0465 estimate D2E/DX2 ! ! A58 A(3,12,14) 86.9766 estimate D2E/DX2 ! ! A59 A(5,12,9) 98.2999 estimate D2E/DX2 ! ! A60 A(5,12,14) 108.5255 estimate D2E/DX2 ! ! A61 A(9,12,13) 122.1498 estimate D2E/DX2 ! ! A62 A(9,12,14) 118.2756 estimate D2E/DX2 ! ! A63 A(13,12,14) 117.8927 estimate D2E/DX2 ! ! A64 A(4,13,7) 46.4845 estimate D2E/DX2 ! ! A65 A(4,13,8) 46.9298 estimate D2E/DX2 ! ! A66 A(4,13,12) 82.5645 estimate D2E/DX2 ! ! A67 A(4,13,15) 129.0008 estimate D2E/DX2 ! ! A68 A(4,13,16) 82.8889 estimate D2E/DX2 ! ! A69 A(7,13,8) 41.2577 estimate D2E/DX2 ! ! A70 A(7,13,12) 123.7117 estimate D2E/DX2 ! ! A71 A(7,13,15) 87.1594 estimate D2E/DX2 ! ! A72 A(7,13,16) 81.7625 estimate D2E/DX2 ! ! A73 A(8,13,12) 89.0642 estimate D2E/DX2 ! ! A74 A(8,13,15) 85.601 estimate D2E/DX2 ! ! A75 A(8,13,16) 119.765 estimate D2E/DX2 ! ! A76 A(12,13,15) 119.7516 estimate D2E/DX2 ! ! A77 A(12,13,16) 119.4117 estimate D2E/DX2 ! ! A78 A(15,13,16) 114.8933 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.6185 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -12.6985 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -129.0129 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 25.6797 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -169.4003 estimate D2E/DX2 ! ! D6 D(3,1,4,13) 74.2853 estimate D2E/DX2 ! ! D7 D(10,1,4,5) -71.1421 estimate D2E/DX2 ! ! D8 D(10,1,4,6) 93.7779 estimate D2E/DX2 ! ! D9 D(10,1,4,13) -22.5365 estimate D2E/DX2 ! ! D10 D(12,1,4,5) -48.7801 estimate D2E/DX2 ! ! D11 D(12,1,4,6) 116.1399 estimate D2E/DX2 ! ! D12 D(12,1,4,13) -0.1745 estimate D2E/DX2 ! ! D13 D(2,1,12,5) 146.5564 estimate D2E/DX2 ! ! D14 D(2,1,12,13) 122.8816 estimate D2E/DX2 ! ! D15 D(2,1,12,14) -114.4541 estimate D2E/DX2 ! ! D16 D(4,1,12,5) 24.0244 estimate D2E/DX2 ! ! D17 D(4,1,12,13) 0.3496 estimate D2E/DX2 ! ! D18 D(4,1,12,14) 123.0139 estimate D2E/DX2 ! ! D19 D(10,1,12,5) 177.5512 estimate D2E/DX2 ! ! D20 D(10,1,12,13) 153.8764 estimate D2E/DX2 ! ! D21 D(10,1,12,14) -83.4593 estimate D2E/DX2 ! ! D22 D(11,1,12,5) 119.3616 estimate D2E/DX2 ! ! D23 D(11,1,12,13) 95.6868 estimate D2E/DX2 ! ! D24 D(11,1,12,14) -141.6489 estimate D2E/DX2 ! ! D25 D(1,3,9,12) 115.273 estimate D2E/DX2 ! ! D26 D(1,4,5,7) -179.8579 estimate D2E/DX2 ! ! D27 D(1,4,5,8) -28.2757 estimate D2E/DX2 ! ! D28 D(1,4,5,12) 49.1363 estimate D2E/DX2 ! ! D29 D(1,4,5,15) 71.9396 estimate D2E/DX2 ! ! D30 D(1,4,5,16) 95.757 estimate D2E/DX2 ! ! D31 D(6,4,5,7) 15.1684 estimate D2E/DX2 ! ! D32 D(6,4,5,8) 166.7505 estimate D2E/DX2 ! ! D33 D(6,4,5,12) -115.8375 estimate D2E/DX2 ! ! D34 D(6,4,5,15) -93.0341 estimate D2E/DX2 ! ! D35 D(6,4,5,16) -69.2167 estimate D2E/DX2 ! ! D36 D(9,4,5,7) 130.8206 estimate D2E/DX2 ! ! D37 D(9,4,5,8) -77.5972 estimate D2E/DX2 ! ! D38 D(9,4,5,12) -0.1852 estimate D2E/DX2 ! ! D39 D(9,4,5,15) 22.6182 estimate D2E/DX2 ! ! D40 D(9,4,5,16) 46.4356 estimate D2E/DX2 ! ! D41 D(11,4,5,7) 111.4759 estimate D2E/DX2 ! ! D42 D(11,4,5,8) -96.942 estimate D2E/DX2 ! ! D43 D(11,4,5,12) -19.53 estimate D2E/DX2 ! ! D44 D(11,4,5,15) 3.2734 estimate D2E/DX2 ! ! D45 D(11,4,5,16) 27.0908 estimate D2E/DX2 ! ! D46 D(5,4,9,2) 153.9024 estimate D2E/DX2 ! ! D47 D(5,4,9,3) 95.7193 estimate D2E/DX2 ! ! D48 D(5,4,9,10) 122.919 estimate D2E/DX2 ! ! D49 D(5,4,9,12) 0.3778 estimate D2E/DX2 ! ! D50 D(6,4,9,2) -83.4324 estimate D2E/DX2 ! ! D51 D(6,4,9,3) -141.6154 estimate D2E/DX2 ! ! D52 D(6,4,9,10) -114.4158 estimate D2E/DX2 ! ! D53 D(6,4,9,12) 123.043 estimate D2E/DX2 ! ! D54 D(13,4,9,2) 177.5663 estimate D2E/DX2 ! ! D55 D(13,4,9,3) 119.3833 estimate D2E/DX2 ! ! D56 D(13,4,9,10) 146.5829 estimate D2E/DX2 ! ! D57 D(13,4,9,12) 24.0418 estimate D2E/DX2 ! ! D58 D(9,4,11,1) 55.4471 estimate D2E/DX2 ! ! D59 D(1,4,13,7) -153.2514 estimate D2E/DX2 ! ! D60 D(1,4,13,8) -95.3551 estimate D2E/DX2 ! ! D61 D(1,4,13,12) 0.3526 estimate D2E/DX2 ! ! D62 D(1,4,13,15) -122.2139 estimate D2E/DX2 ! ! D63 D(1,4,13,16) 121.3746 estimate D2E/DX2 ! ! D64 D(6,4,13,7) 83.133 estimate D2E/DX2 ! ! D65 D(6,4,13,8) 141.0293 estimate D2E/DX2 ! ! D66 D(6,4,13,12) -123.263 estimate D2E/DX2 ! ! D67 D(6,4,13,15) 114.1705 estimate D2E/DX2 ! ! D68 D(6,4,13,16) -2.241 estimate D2E/DX2 ! ! D69 D(9,4,13,7) -177.2679 estimate D2E/DX2 ! ! D70 D(9,4,13,8) -119.3716 estimate D2E/DX2 ! ! D71 D(9,4,13,12) -23.6638 estimate D2E/DX2 ! ! D72 D(9,4,13,15) -146.2304 estimate D2E/DX2 ! ! D73 D(9,4,13,16) 97.3581 estimate D2E/DX2 ! ! D74 D(11,4,13,7) 156.7986 estimate D2E/DX2 ! ! D75 D(11,4,13,8) -145.305 estimate D2E/DX2 ! ! D76 D(11,4,13,12) -49.5973 estimate D2E/DX2 ! ! D77 D(11,4,13,15) -172.1639 estimate D2E/DX2 ! ! D78 D(11,4,13,16) 71.4247 estimate D2E/DX2 ! ! D79 D(4,5,12,1) -23.6484 estimate D2E/DX2 ! ! D80 D(4,5,12,3) -49.5749 estimate D2E/DX2 ! ! D81 D(4,5,12,9) 0.381 estimate D2E/DX2 ! ! D82 D(4,5,12,14) -123.2452 estimate D2E/DX2 ! ! D83 D(7,5,12,1) -146.2062 estimate D2E/DX2 ! ! D84 D(7,5,12,3) -172.1328 estimate D2E/DX2 ! ! D85 D(7,5,12,9) -122.1768 estimate D2E/DX2 ! ! D86 D(7,5,12,14) 114.197 estimate D2E/DX2 ! ! D87 D(8,5,12,1) 97.4135 estimate D2E/DX2 ! ! D88 D(8,5,12,3) 71.4869 estimate D2E/DX2 ! ! D89 D(8,5,12,9) 121.4429 estimate D2E/DX2 ! ! D90 D(8,5,12,14) -2.1833 estimate D2E/DX2 ! ! D91 D(15,5,12,1) -177.2454 estimate D2E/DX2 ! ! D92 D(15,5,12,3) 156.828 estimate D2E/DX2 ! ! D93 D(15,5,12,9) -153.2161 estimate D2E/DX2 ! ! D94 D(15,5,12,14) 83.1577 estimate D2E/DX2 ! ! D95 D(16,5,12,1) -119.3525 estimate D2E/DX2 ! ! D96 D(16,5,12,3) -145.2791 estimate D2E/DX2 ! ! D97 D(16,5,12,9) -95.3231 estimate D2E/DX2 ! ! D98 D(16,5,12,14) 141.0507 estimate D2E/DX2 ! ! D99 D(2,9,12,5) -22.5478 estimate D2E/DX2 ! ! D100 D(2,9,12,13) -71.1499 estimate D2E/DX2 ! ! D101 D(2,9,12,14) 93.7516 estimate D2E/DX2 ! ! D102 D(4,9,12,5) -0.1886 estimate D2E/DX2 ! ! D103 D(4,9,12,13) -48.7907 estimate D2E/DX2 ! ! D104 D(4,9,12,14) 116.1108 estimate D2E/DX2 ! ! D105 D(10,9,12,5) -128.993 estimate D2E/DX2 ! ! D106 D(10,9,12,13) -177.5951 estimate D2E/DX2 ! ! D107 D(10,9,12,14) -12.6936 estimate D2E/DX2 ! ! D108 D(11,9,12,5) 74.2829 estimate D2E/DX2 ! ! D109 D(11,9,12,13) 25.6808 estimate D2E/DX2 ! ! D110 D(11,9,12,14) -169.4177 estimate D2E/DX2 ! ! D111 D(1,12,13,4) -0.1714 estimate D2E/DX2 ! ! D112 D(1,12,13,7) 22.6321 estimate D2E/DX2 ! ! D113 D(1,12,13,8) 46.4635 estimate D2E/DX2 ! ! D114 D(1,12,13,15) 130.857 estimate D2E/DX2 ! ! D115 D(1,12,13,16) -77.6451 estimate D2E/DX2 ! ! D116 D(3,12,13,4) -19.5068 estimate D2E/DX2 ! ! D117 D(3,12,13,7) 3.2967 estimate D2E/DX2 ! ! D118 D(3,12,13,8) 27.128 estimate D2E/DX2 ! ! D119 D(3,12,13,15) 111.5215 estimate D2E/DX2 ! ! D120 D(3,12,13,16) -96.9806 estimate D2E/DX2 ! ! D121 D(9,12,13,4) 49.1521 estimate D2E/DX2 ! ! D122 D(9,12,13,7) 71.9556 estimate D2E/DX2 ! ! D123 D(9,12,13,8) 95.7869 estimate D2E/DX2 ! ! D124 D(9,12,13,15) -179.8196 estimate D2E/DX2 ! ! D125 D(9,12,13,16) -28.3217 estimate D2E/DX2 ! ! D126 D(14,12,13,4) -115.8045 estimate D2E/DX2 ! ! D127 D(14,12,13,7) -93.0009 estimate D2E/DX2 ! ! D128 D(14,12,13,8) -69.1696 estimate D2E/DX2 ! ! D129 D(14,12,13,15) 15.2239 estimate D2E/DX2 ! ! D130 D(14,12,13,16) 166.7218 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096511 1.206525 0.252434 2 1 0 1.368325 2.129150 -0.225258 3 1 0 0.896826 1.275483 1.303725 4 6 0 1.445286 0.004614 -0.307860 5 6 0 1.070482 -1.210762 0.253859 6 1 0 1.805571 0.000607 -1.321754 7 1 0 1.367166 -2.129721 -0.216817 8 1 0 0.913398 -1.276009 1.313536 9 6 0 -1.096774 1.206240 -0.252522 10 1 0 -1.368165 2.129076 0.224969 11 1 0 -0.897333 1.274690 -1.303894 12 6 0 -1.445324 0.004424 0.308122 13 6 0 -1.070122 -1.210750 -0.253907 14 1 0 -1.805190 0.000283 1.322151 15 1 0 -1.366932 -2.129884 0.216367 16 1 0 -0.914022 -1.275423 -1.313779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073922 0.000000 3 H 1.072307 1.813518 0.000000 4 C 1.371191 2.127534 2.124411 0.000000 5 C 2.417428 3.387222 2.704402 1.390376 0.000000 6 H 2.105961 2.433964 3.056839 1.076012 2.119039 7 H 3.379939 4.258880 3.758814 2.137704 1.074264 8 H 2.706001 3.764300 2.551565 2.133501 1.073242 9 C 2.250662 2.632341 2.530047 2.812301 3.285623 10 H 2.631821 2.773280 2.650004 3.565495 4.135499 11 H 2.530260 2.650804 3.165230 2.844827 3.532189 12 C 2.812307 3.565891 2.844729 2.955513 2.794441 13 C 3.285407 4.135429 3.532203 2.794154 2.200003 14 H 3.319515 4.122832 2.987870 3.636282 3.298085 15 H 4.147466 5.080948 4.231249 3.569239 2.605221 16 H 3.557433 4.240885 4.078924 2.866479 2.529808 6 7 8 9 10 6 H 0.000000 7 H 2.439545 0.000000 8 H 3.061123 1.810168 0.000000 9 C 3.319701 4.147398 3.557371 0.000000 10 H 4.122540 5.080803 4.240886 1.073907 0.000000 11 H 2.988193 4.230804 4.078695 1.072308 1.813582 12 C 3.636596 3.569347 2.865996 1.371193 2.127678 13 C 3.298074 2.605044 2.528930 2.417137 3.387121 14 H 4.475246 4.119367 3.003284 2.106129 2.434452 15 H 4.119415 2.768202 2.670728 3.379729 4.258969 16 H 3.004081 2.671511 3.200351 2.705239 3.763589 11 12 13 14 15 11 H 0.000000 12 C 2.124256 0.000000 13 C 2.703653 1.390432 0.000000 14 H 3.056866 1.076000 2.119171 0.000000 15 H 3.758037 2.137717 1.074272 2.439762 0.000000 16 H 2.550187 2.133273 1.073256 3.061002 1.810132 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 -1.096511 -1.206525 0.252434 2 1 0 -1.368326 -2.129150 -0.225258 3 1 0 -0.896826 -1.275483 1.303725 4 6 0 -1.445286 -0.004614 -0.307860 5 6 0 -1.070482 1.210762 0.253859 6 1 0 -1.805571 -0.000607 -1.321754 7 1 0 -1.367165 2.129721 -0.216817 8 1 0 -0.913398 1.276009 1.313536 9 6 0 1.096774 -1.206240 -0.252522 10 1 0 1.368164 -2.129076 0.224969 11 1 0 0.897333 -1.274690 -1.303894 12 6 0 1.445324 -0.004424 0.308122 13 6 0 1.070122 1.210750 -0.253907 14 1 0 1.805190 -0.000284 1.322151 15 1 0 1.366933 2.129884 0.216367 16 1 0 0.914022 1.275423 -1.313779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5565508 3.6128847 2.3090560 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 227.1293190627 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) = -231.614379153 A.U. after 12 cycles Convg = 0.2883D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17222 -11.17150 -11.16819 -11.16744 -11.15339 Alpha occ. eigenvalues -- -11.15337 -1.08822 -1.04033 -0.93838 -0.88036 Alpha occ. eigenvalues -- -0.75742 -0.74716 -0.65290 -0.63758 -0.60294 Alpha occ. eigenvalues -- -0.57967 -0.52970 -0.51379 -0.50343 -0.49528 Alpha occ. eigenvalues -- -0.47902 -0.30582 -0.29664 Alpha virt. eigenvalues -- 0.15253 0.17209 0.28200 0.28795 0.31368 Alpha virt. eigenvalues -- 0.31725 0.32702 0.32972 0.37669 0.38202 Alpha virt. eigenvalues -- 0.38726 0.38771 0.41713 0.53977 0.54002 Alpha virt. eigenvalues -- 0.58345 0.58783 0.87342 0.87907 0.88709 Alpha virt. eigenvalues -- 0.93186 0.98316 0.99946 1.05884 1.07069 Alpha virt. eigenvalues -- 1.07149 1.08153 1.11425 1.13376 1.17934 Alpha virt. eigenvalues -- 1.23970 1.30044 1.30427 1.31683 1.33978 Alpha virt. eigenvalues -- 1.34795 1.38076 1.40344 1.40940 1.43299 Alpha virt. eigenvalues -- 1.46186 1.51298 1.60677 1.64316 1.66022 Alpha virt. eigenvalues -- 1.75655 1.85420 1.96801 2.22441 2.25825 Alpha virt. eigenvalues -- 2.64523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.296561 0.390690 0.398276 0.457086 -0.104946 -0.041152 2 H 0.390690 0.469655 -0.023435 -0.046814 0.002986 -0.002124 3 H 0.398276 -0.023435 0.467259 -0.051994 0.000459 0.002199 4 C 0.457086 -0.046814 -0.051994 5.269512 0.425106 0.405651 5 C -0.104946 0.002986 0.000459 0.425106 5.296561 -0.040348 6 H -0.041152 -0.002124 0.002199 0.405651 -0.040348 0.463657 7 H 0.003056 -0.000057 -0.000012 -0.045832 0.389113 -0.002105 8 H 0.000707 -0.000014 0.001802 -0.051592 0.395831 0.002169 9 C 0.074475 -0.004998 -0.010154 -0.032414 -0.016357 0.000069 10 H -0.005011 -0.000051 -0.000231 0.000432 0.000106 -0.000006 11 H -0.010147 -0.000230 0.000471 -0.003606 0.000292 0.000256 12 C -0.032425 0.000433 -0.003607 -0.036393 -0.035654 0.000026 13 C -0.016365 0.000106 0.000292 -0.035669 0.118585 0.000189 14 H 0.000068 -0.000006 0.000257 0.000025 0.000189 0.000003 15 H 0.000122 0.000000 -0.000005 0.000494 -0.007256 -0.000007 16 H 0.000308 -0.000004 0.000003 -0.003221 -0.011547 0.000243 7 8 9 10 11 12 1 C 0.003056 0.000707 0.074475 -0.005011 -0.010147 -0.032425 2 H -0.000057 -0.000014 -0.004998 -0.000051 -0.000230 0.000433 3 H -0.000012 0.001802 -0.010154 -0.000231 0.000471 -0.003607 4 C -0.045832 -0.051592 -0.032414 0.000432 -0.003606 -0.036393 5 C 0.389113 0.395831 -0.016357 0.000106 0.000292 -0.035654 6 H -0.002105 0.002169 0.000069 -0.000006 0.000256 0.000026 7 H 0.472315 -0.023690 0.000122 0.000000 -0.000005 0.000494 8 H -0.023690 0.471137 0.000308 -0.000004 0.000003 -0.003225 9 C 0.000122 0.000308 5.296569 0.390681 0.398283 0.457085 10 H 0.000000 -0.000004 0.390681 0.469605 -0.023424 -0.046788 11 H -0.000005 0.000003 0.398283 -0.023424 0.467251 -0.052020 12 C 0.000494 -0.003225 0.457085 -0.046788 -0.052020 5.269647 13 C -0.007245 -0.011573 -0.105062 0.002988 0.000455 0.425100 14 H -0.000007 0.000244 -0.041128 -0.002119 0.002198 0.405640 15 H -0.000004 -0.000190 0.003061 -0.000057 -0.000012 -0.045826 16 H -0.000190 0.000487 0.000700 -0.000014 0.001807 -0.051633 13 14 15 16 1 C -0.016365 0.000068 0.000122 0.000308 2 H 0.000106 -0.000006 0.000000 -0.000004 3 H 0.000292 0.000257 -0.000005 0.000003 4 C -0.035669 0.000025 0.000494 -0.003221 5 C 0.118585 0.000189 -0.007256 -0.011547 6 H 0.000189 0.000003 -0.000007 0.000243 7 H -0.007245 -0.000007 -0.000004 -0.000190 8 H -0.011573 0.000244 -0.000190 0.000487 9 C -0.105062 -0.041128 0.003061 0.000700 10 H 0.002988 -0.002119 -0.000057 -0.000014 11 H 0.000455 0.002198 -0.000012 0.001807 12 C 0.425100 0.405640 -0.045826 -0.051633 13 C 5.296658 -0.040331 0.389104 0.395829 14 H -0.040331 0.463634 -0.002106 0.002171 15 H 0.389104 -0.002106 0.472379 -0.023700 16 H 0.395829 0.002171 -0.023700 0.471224 Mulliken atomic charges: 1 1 C -0.411301 2 H 0.213865 3 H 0.218424 4 C -0.250771 5 C -0.413119 6 H 0.211279 7 H 0.214046 8 H 0.217601 9 C -0.411239 10 H 0.213894 11 H 0.218427 12 C -0.250853 13 C -0.413061 14 H 0.211267 15 H 0.214005 16 H 0.217538 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020987 4 C -0.039492 5 C 0.018527 9 C 0.021083 12 C -0.039586 13 C 0.018481 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 598.5817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0009 Z= -0.0002 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9121 YY= -35.6305 ZZ= -36.5808 XY= 0.0001 XZ= 1.8981 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2043 YY= 3.0773 ZZ= 2.1270 XY= 0.0001 XZ= 1.8981 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= -0.4114 ZZZ= 0.0001 XYY= -0.0004 XXY= 0.4535 XXZ= -0.0053 XZZ= 0.0032 YZZ= -0.0364 YYZ= 0.0014 XYZ= -0.1034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.7018 YYYY= -307.9352 ZZZZ= -87.1536 XXXY= 0.0030 XXXZ= 13.6666 YYYX= 0.0003 YYYZ= -0.0019 ZZZX= 2.6011 ZZZY= 0.0006 XXYY= -117.2031 XXZZ= -79.5784 YYZZ= -68.7747 XXYZ= -0.0011 YYXZ= 4.1515 ZZXY= 0.0014 N-N= 2.271293190627D+02 E-N=-9.925197561564D+02 KE= 2.311018156164D+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 -0.005559903 -0.000015418 -0.001271661 2 1 -0.000028158 0.000007675 0.000019821 3 1 0.000015749 -0.000025391 0.000010528 4 6 -0.000047085 0.000026559 -0.000043792 5 6 -0.019065529 -0.000017978 -0.004530748 6 1 0.000027949 -0.000003285 0.000011104 7 1 0.000030898 0.000006732 0.000019281 8 1 0.000040474 0.000017976 0.000005129 9 6 0.005574454 -0.000003005 0.001297317 10 1 -0.000003731 0.000007889 -0.000024893 11 1 -0.000010436 -0.000001674 -0.000008045 12 6 0.000124997 0.000004578 0.000010253 13 6 0.018902437 -0.000008839 0.004517293 14 1 -0.000032380 0.000007847 -0.000009670 15 1 0.000002206 0.000001621 -0.000008291 16 1 0.000028057 -0.000005290 0.000006375 ------------------------------------------------------------------- Cartesian Forces: Max 0.019065529 RMS 0.004150924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004060857 RMS 0.000603098 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007138 RMS(Int)= 0.00028719 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096225 1.206571 0.252411 2 1 0 1.368220 2.129281 -0.225323 3 1 0 0.896717 1.275566 1.303803 4 6 0 1.445212 0.004575 -0.307888 5 6 0 1.070478 -1.210823 0.253863 6 1 0 1.805501 0.000574 -1.321780 7 1 0 1.367184 -2.129780 -0.216803 8 1 0 0.913391 -1.276074 1.313547 9 6 0 -1.096487 1.206277 -0.252503 10 1 0 -1.368062 2.129200 0.225032 11 1 0 -0.897216 1.274791 -1.303973 12 6 0 -1.445251 0.004383 0.308150 13 6 0 -1.070118 -1.210812 -0.253909 14 1 0 -1.805123 0.000249 1.322177 15 1 0 -1.366951 -2.129943 0.216356 16 1 0 -0.914016 -1.275491 -1.313788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074060 0.000000 3 H 1.072376 1.813662 0.000000 4 C 1.371321 2.127703 2.124574 0.000000 5 C 2.417532 3.387413 2.704570 1.390389 0.000000 6 H 2.106082 2.434097 3.056989 1.076012 2.119055 7 H 3.380062 4.259070 3.758984 2.137722 1.074264 8 H 2.706098 3.764497 2.551713 2.133529 1.073250 9 C 2.250094 2.632006 2.529773 2.812008 3.285501 10 H 2.631483 2.773095 2.649842 3.565466 4.135585 11 H 2.529978 2.650630 3.165232 2.844750 3.532273 12 C 2.812021 3.565867 2.844652 2.955381 2.794381 13 C 3.285292 4.135521 3.532278 2.794095 2.199996 14 H 3.319251 4.122819 2.987759 3.636180 3.298040 15 H 4.147392 5.081066 4.231338 3.569210 2.605234 16 H 3.557341 4.240970 4.079023 2.866419 2.529808 6 7 8 9 10 6 H 0.000000 7 H 2.439570 0.000000 8 H 3.061150 1.810170 0.000000 9 C 3.319429 4.147316 3.557274 0.000000 10 H 4.122521 5.080915 4.240966 1.074048 0.000000 11 H 2.988081 4.230904 4.078802 1.072377 1.813716 12 C 3.636493 3.569317 2.865936 1.371320 2.127843 13 C 3.298029 2.605057 2.528931 2.417234 3.387306 14 H 4.475167 4.119346 3.003231 2.106249 2.434581 15 H 4.119395 2.768234 2.670745 3.379845 4.259153 16 H 3.004027 2.671528 3.200361 2.705327 3.763781 11 12 13 14 15 11 H 0.000000 12 C 2.124433 0.000000 13 C 2.703840 1.390444 0.000000 14 H 3.057027 1.076000 2.119186 0.000000 15 H 3.758227 2.137734 1.074272 2.439786 0.000000 16 H 2.550356 2.133301 1.073264 3.061029 1.810133 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 -1.096235 -1.206575 0.252411 2 1 0 -1.368239 -2.129282 -0.225323 3 1 0 -0.896728 -1.275571 1.303803 4 6 0 -1.445212 -0.004575 -0.307887 5 6 0 -1.070467 1.210820 0.253863 6 1 0 -1.805502 -0.000571 -1.321780 7 1 0 -1.367166 2.129779 -0.216803 8 1 0 -0.913381 1.276069 1.313548 9 6 0 1.096476 -1.206300 -0.252503 10 1 0 1.368043 -2.129225 0.225032 11 1 0 0.897205 -1.274812 -1.303973 12 6 0 1.445251 -0.004409 0.308150 13 6 0 1.070129 1.210790 -0.253909 14 1 0 1.805122 -0.000278 1.322177 15 1 0 1.366969 2.129919 0.216356 16 1 0 0.914027 1.275470 -1.313788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561674 3.6134258 2.3091976 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 227.1288517630 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) = -231.614385503 A.U. after 8 cycles Convg = 0.4883D-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 -0.005571275 0.000020796 -0.001304458 2 1 -0.000054910 -0.000077998 0.000066068 3 1 0.000032563 -0.000031436 -0.000038339 4 6 -0.000067121 0.000003234 0.000013928 5 6 -0.018983230 0.000054039 -0.004541157 6 1 0.000026094 0.000000521 0.000013057 7 1 0.000027027 0.000007143 0.000014691 8 1 0.000032572 0.000020143 -0.000003810 9 6 0.005585496 0.000043278 0.001332270 10 1 0.000023456 -0.000079423 -0.000071253 11 1 -0.000027754 -0.000011176 0.000040366 12 6 0.000145262 -0.000021706 -0.000048809 13 6 0.018820176 0.000061603 0.004527908 14 1 -0.000030546 0.000012200 -0.000011905 15 1 0.000006201 0.000001887 -0.000003788 16 1 0.000035989 -0.000003106 0.000015232 ------------------------------------------------------------------- Cartesian Forces: Max 0.018983230 RMS 0.004136914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004039757 RMS 0.000599861 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007080 RMS(Int)= 0.00028855 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096508 1.206581 0.252434 2 1 0 1.368342 2.129205 -0.225248 3 1 0 0.896836 1.275536 1.303747 4 6 0 1.445209 0.004639 -0.307890 5 6 0 1.070208 -1.210801 0.253826 6 1 0 1.805506 0.000627 -1.321779 7 1 0 1.367047 -2.129853 -0.216888 8 1 0 0.913237 -1.276046 1.313590 9 6 0 -1.096771 1.206294 -0.252522 10 1 0 -1.368183 2.129129 0.224959 11 1 0 -0.897342 1.274745 -1.303916 12 6 0 -1.445247 0.004449 0.308152 13 6 0 -1.069848 -1.210790 -0.253874 14 1 0 -1.805126 0.000303 1.322176 15 1 0 -1.366813 -2.130016 0.216438 16 1 0 -0.913861 -1.275460 -1.313833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073922 0.000000 3 H 1.072326 1.813531 0.000000 4 C 1.371211 2.127561 2.124444 0.000000 5 C 2.417526 3.387335 2.704489 1.390484 0.000000 6 H 2.105979 2.433995 3.056871 1.076012 2.119141 7 H 3.380125 4.259066 3.759002 2.137860 1.074403 8 H 2.706118 3.764422 2.551653 2.133623 1.073311 9 C 2.250656 2.632354 2.530066 2.812241 3.285504 10 H 2.631834 2.773311 2.650040 3.565467 4.135422 11 H 2.530279 2.650840 3.165278 2.844782 3.532104 12 C 2.812249 3.565864 2.844683 2.955376 2.794154 13 C 3.285289 4.135354 3.532116 2.793868 2.199454 14 H 3.319478 4.122819 2.987834 3.636181 3.297831 15 H 4.147544 5.081055 4.231327 3.569193 2.604885 16 H 3.557429 4.240898 4.078962 2.866320 2.529479 6 7 8 9 10 6 H 0.000000 7 H 2.439668 0.000000 8 H 3.061244 1.810330 0.000000 9 C 3.319662 4.147475 3.557366 0.000000 10 H 4.122526 5.080909 4.240898 1.073907 0.000000 11 H 2.988158 4.230884 4.078734 1.072328 1.813594 12 C 3.636494 3.569301 2.865837 1.371212 2.127704 13 C 3.297820 2.604708 2.528602 2.417234 3.387232 14 H 4.475172 4.119340 3.003104 2.106147 2.434483 15 H 4.119389 2.767989 2.670512 3.379913 4.259154 16 H 3.003901 2.671295 3.200256 2.705354 3.763711 11 12 13 14 15 11 H 0.000000 12 C 2.124292 0.000000 13 C 2.703744 1.390540 0.000000 14 H 3.056900 1.076000 2.119272 0.000000 15 H 3.758228 2.137874 1.074411 2.439884 0.000000 16 H 2.550278 2.133395 1.073326 3.061122 1.810293 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 -1.096510 -1.206570 0.252434 2 1 0 -1.368346 -2.129193 -0.225248 3 1 0 -0.896838 -1.275525 1.303747 4 6 0 -1.445209 -0.004628 -0.307890 5 6 0 -1.070206 1.210812 0.253826 6 1 0 -1.805506 -0.000616 -1.321779 7 1 0 -1.367043 2.129864 -0.216888 8 1 0 -0.913235 1.276056 1.313590 9 6 0 1.096769 -1.206287 -0.252522 10 1 0 1.368179 -2.129123 0.224959 11 1 0 0.897340 -1.274738 -1.303916 12 6 0 1.445247 -0.004443 0.308152 13 6 0 1.069850 1.210796 -0.253874 14 1 0 1.805125 -0.000298 1.322176 15 1 0 1.366817 2.130022 0.216438 16 1 0 0.913863 1.275467 -1.313833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562119 3.6134153 2.3092004 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 227.1294799342 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) = -231.614399434 A.U. after 8 cycles Convg = 0.5619D-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 -0.005489240 -0.000088786 -0.001275970 2 1 -0.000030364 0.000006856 0.000015876 3 1 0.000009494 -0.000026745 -0.000006488 4 6 -0.000058262 0.000072718 -0.000000670 5 6 -0.019085559 -0.000072363 -0.004550339 6 1 0.000026347 -0.000006298 0.000012425 7 1 0.000004734 0.000092491 0.000067755 8 1 0.000059150 0.000018940 -0.000043466 9 6 0.005503791 -0.000074444 0.001301381 10 1 -0.000001415 0.000006794 -0.000021007 11 1 -0.000004279 -0.000003551 0.000009335 12 6 0.000136148 0.000049923 -0.000032888 13 6 0.018922414 -0.000063483 0.004536669 14 1 -0.000030774 0.000004912 -0.000011023 15 1 0.000028388 0.000087381 -0.000056751 16 1 0.000009427 -0.000004344 0.000055162 ------------------------------------------------------------------- Cartesian Forces: Max 0.019085559 RMS 0.004151908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004051313 RMS 0.000601047 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02226 0.00446 0.01511 0.01950 0.02623 Eigenvalues --- 0.02643 0.03406 0.03806 0.03941 0.03992 Eigenvalues --- 0.04243 0.04262 0.04400 0.04923 0.05013 Eigenvalues --- 0.05363 0.05371 0.05901 0.06107 0.06141 Eigenvalues --- 0.06334 0.06922 0.07056 0.07617 0.07912 Eigenvalues --- 0.09965 0.10240 0.12492 0.25890 0.26020 Eigenvalues --- 0.26298 0.27854 0.27963 0.29105 0.29213 Eigenvalues --- 0.29502 0.31767 0.34047 0.35255 0.35647 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R19 R4 R20 R22 R5 1 0.31744 -0.31307 0.24012 0.23996 -0.23301 R8 R23 R21 R6 R9 1 -0.23244 0.18192 0.18182 -0.15532 -0.15226 RFO step: Lambda0=8.394316733D-04 Lambda=-5.87609711D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.00883698 RMS(Int)= 0.00014337 Iteration 2 RMS(Cart)= 0.00009076 RMS(Int)= 0.00010407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02942 0.00029 0.00000 0.00060 0.00054 2.02996 R2 2.02637 0.00028 0.00000 0.00094 0.00104 2.02741 R3 2.59117 0.00042 0.00000 0.00901 0.00889 2.60006 R4 4.25313 -0.00128 0.00000 -0.12811 -0.12815 4.12499 R5 4.97342 -0.00064 0.00000 -0.09121 -0.09117 4.88225 R6 4.78150 -0.00047 0.00000 -0.06854 -0.06859 4.71291 R7 5.31449 -0.00106 0.00000 -0.08148 -0.08143 5.23306 R8 4.97440 -0.00064 0.00000 -0.09109 -0.09104 4.88336 R9 4.78110 -0.00045 0.00000 -0.06721 -0.06723 4.71387 R10 5.37576 -0.00051 0.00000 -0.03108 -0.03111 5.34465 R11 2.62743 0.00083 0.00000 -0.00563 -0.00574 2.62169 R12 2.03337 0.00000 0.00000 -0.00113 -0.00113 2.03224 R13 5.31448 -0.00108 0.00000 -0.08217 -0.08213 5.23235 R14 5.37594 -0.00050 0.00000 -0.03212 -0.03215 5.34379 R15 5.28019 -0.00224 0.00000 -0.06103 -0.06094 5.21925 R16 2.03006 0.00101 0.00000 0.00065 0.00062 2.03068 R17 2.02813 0.00053 0.00000 0.00052 0.00045 2.02858 R18 5.28073 -0.00226 0.00000 -0.06111 -0.06103 5.21969 R19 4.15740 -0.00406 0.00000 -0.07235 -0.07232 4.08509 R20 4.92315 -0.00245 0.00000 -0.05099 -0.05099 4.87216 R21 4.78064 -0.00243 0.00000 -0.05121 -0.05117 4.72947 R22 4.92282 -0.00245 0.00000 -0.05103 -0.05103 4.87179 R23 4.77899 -0.00241 0.00000 -0.05095 -0.05091 4.72807 R24 2.02939 0.00030 0.00000 0.00066 0.00062 2.03001 R25 2.02637 0.00029 0.00000 0.00093 0.00102 2.02739 R26 2.59118 0.00041 0.00000 0.00888 0.00876 2.59994 R27 2.62754 0.00082 0.00000 -0.00548 -0.00560 2.62194 R28 2.03334 0.00000 0.00000 -0.00121 -0.00121 2.03213 R29 2.03008 0.00102 0.00000 0.00066 0.00063 2.03071 R30 2.02816 0.00053 0.00000 0.00048 0.00040 2.02856 A1 2.01305 -0.00008 0.00000 -0.00722 -0.00792 2.00513 A2 2.10240 -0.00005 0.00000 -0.01039 -0.01073 2.09168 A3 1.50198 0.00016 0.00000 0.01263 0.01265 1.51462 A4 1.47335 0.00012 0.00000 0.00745 0.00745 1.48080 A5 2.22030 0.00042 0.00000 0.02417 0.02432 2.24462 A6 2.09942 -0.00004 0.00000 -0.00325 -0.00382 2.09560 A7 1.38299 0.00024 0.00000 0.01888 0.01887 1.40186 A8 2.04267 0.00042 0.00000 0.03264 0.03267 2.07534 A9 2.14266 0.00000 0.00000 0.01919 0.01924 2.16190 A10 1.43368 -0.00021 0.00000 0.00560 0.00554 1.43923 A11 0.71695 0.00017 0.00000 0.01086 0.01087 0.72781 A12 0.80045 0.00026 0.00000 0.01340 0.01350 0.81395 A13 0.81135 0.00028 0.00000 0.01452 0.01462 0.82597 A14 2.13243 -0.00012 0.00000 -0.00513 -0.00523 2.12719 A15 2.06401 0.00001 0.00000 -0.00111 -0.00113 2.06288 A16 1.71570 0.00032 0.00000 -0.00878 -0.00876 1.70694 A17 2.05747 0.00004 0.00000 0.00217 0.00214 2.05961 A18 1.69298 -0.00027 0.00000 0.00310 0.00313 1.69611 A19 1.88570 -0.00026 0.00000 0.00323 0.00315 1.88885 A20 1.89947 0.00009 0.00000 0.00124 0.00121 1.90068 A21 1.51825 -0.00002 0.00000 -0.00276 -0.00272 1.51553 A22 1.89442 0.00010 0.00000 0.00227 0.00228 1.89670 A23 0.89148 0.00049 0.00000 0.01222 0.01230 0.90378 A24 0.99993 0.00050 0.00000 0.01108 0.01107 1.01100 A25 2.09013 -0.00035 0.00000 -0.00493 -0.00493 2.08520 A26 2.08460 -0.00020 0.00000 -0.00214 -0.00223 2.08238 A27 1.44084 0.00016 0.00000 0.00013 0.00013 1.44097 A28 2.15890 0.00079 0.00000 0.00682 0.00688 2.16578 A29 1.55425 0.00018 0.00000 0.00001 0.00004 1.55430 A30 2.00536 -0.00011 0.00000 -0.00215 -0.00226 2.00310 A31 2.25124 0.00079 0.00000 0.01378 0.01379 2.26503 A32 1.52106 0.00022 0.00000 0.00661 0.00657 1.52763 A33 1.49400 0.00018 0.00000 0.00527 0.00524 1.49924 A34 1.44597 0.00033 0.00000 0.00478 0.00478 1.45074 A35 1.42612 0.00029 0.00000 0.00529 0.00528 1.43140 A36 2.08917 0.00091 0.00000 0.01293 0.01296 2.10213 A37 0.81124 0.00065 0.00000 0.00749 0.00754 0.81877 A38 0.81882 0.00061 0.00000 0.00841 0.00843 0.82725 A39 0.71992 0.00064 0.00000 0.00762 0.00765 0.72758 A40 0.71686 0.00017 0.00000 0.01099 0.01100 0.72785 A41 0.80033 0.00027 0.00000 0.01347 0.01358 0.81391 A42 1.50151 0.00016 0.00000 0.01256 0.01257 1.51408 A43 1.38330 0.00021 0.00000 0.01781 0.01775 1.40105 A44 2.14255 0.00001 0.00000 0.01952 0.01958 2.16213 A45 0.81144 0.00027 0.00000 0.01425 0.01432 0.82576 A46 1.47276 0.00014 0.00000 0.00785 0.00787 1.48063 A47 2.04294 0.00041 0.00000 0.03177 0.03176 2.07470 A48 2.21974 0.00043 0.00000 0.02421 0.02435 2.24409 A49 1.43369 -0.00020 0.00000 0.00586 0.00582 1.43950 A50 2.01318 -0.00012 0.00000 -0.00823 -0.00893 2.00425 A51 2.10266 -0.00006 0.00000 -0.01040 -0.01075 2.09191 A52 2.09916 0.00002 0.00000 -0.00204 -0.00256 2.09659 A53 0.89154 0.00050 0.00000 0.01215 0.01224 0.90378 A54 1.69277 -0.00026 0.00000 0.00313 0.00316 1.69593 A55 1.89926 0.00009 0.00000 0.00128 0.00125 1.90051 A56 1.00019 0.00049 0.00000 0.01053 0.01050 1.01069 A57 1.88577 -0.00027 0.00000 0.00274 0.00264 1.88841 A58 1.51803 -0.00002 0.00000 -0.00265 -0.00261 1.51542 A59 1.71566 0.00031 0.00000 -0.00906 -0.00905 1.70661 A60 1.89413 0.00010 0.00000 0.00246 0.00246 1.89659 A61 2.13192 -0.00012 0.00000 -0.00509 -0.00521 2.12671 A62 2.06430 0.00001 0.00000 -0.00124 -0.00125 2.06305 A63 2.05762 0.00003 0.00000 0.00221 0.00219 2.05980 A64 0.81131 0.00065 0.00000 0.00743 0.00747 0.81878 A65 0.81908 0.00061 0.00000 0.00837 0.00840 0.82748 A66 1.44102 0.00015 0.00000 0.00008 0.00007 1.44109 A67 2.25149 0.00079 0.00000 0.01375 0.01376 2.26525 A68 1.44668 0.00032 0.00000 0.00465 0.00465 1.45133 A69 0.72008 0.00064 0.00000 0.00762 0.00765 0.72774 A70 2.15918 0.00079 0.00000 0.00674 0.00679 2.16597 A71 1.52122 0.00022 0.00000 0.00662 0.00659 1.52780 A72 1.42703 0.00028 0.00000 0.00515 0.00515 1.43217 A73 1.55446 0.00018 0.00000 -0.00004 -0.00001 1.55446 A74 1.49402 0.00018 0.00000 0.00530 0.00527 1.49929 A75 2.09029 0.00089 0.00000 0.01279 0.01282 2.10311 A76 2.09006 -0.00034 0.00000 -0.00481 -0.00482 2.08524 A77 2.08413 -0.00019 0.00000 -0.00216 -0.00225 2.08188 A78 2.00527 -0.00011 0.00000 -0.00217 -0.00229 2.00298 D1 -3.10003 0.00022 0.00000 -0.01318 -0.01306 -3.11309 D2 -0.22163 -0.00011 0.00000 -0.03078 -0.03063 -0.25226 D3 -2.25170 -0.00045 0.00000 -0.02716 -0.02706 -2.27876 D4 0.44820 0.00070 0.00000 0.04774 0.04767 0.49586 D5 -2.95659 0.00037 0.00000 0.03015 0.03010 -2.92649 D6 1.29652 0.00003 0.00000 0.03376 0.03368 1.33020 D7 -1.24166 0.00040 0.00000 0.01159 0.01152 -1.23014 D8 1.63673 0.00008 0.00000 -0.00601 -0.00604 1.63069 D9 -0.39334 -0.00026 0.00000 -0.00239 -0.00247 -0.39581 D10 -0.85137 0.00057 0.00000 0.01629 0.01630 -0.83507 D11 2.02702 0.00025 0.00000 -0.00131 -0.00126 2.02576 D12 -0.00305 -0.00010 0.00000 0.00231 0.00231 -0.00073 D13 2.55789 -0.00013 0.00000 -0.00625 -0.00638 2.55152 D14 2.14469 0.00009 0.00000 -0.00583 -0.00590 2.13879 D15 -1.99760 0.00003 0.00000 -0.00138 -0.00146 -1.99906 D16 0.41931 -0.00004 0.00000 -0.00509 -0.00512 0.41419 D17 0.00610 0.00019 0.00000 -0.00467 -0.00464 0.00146 D18 2.14700 0.00013 0.00000 -0.00022 -0.00020 2.14680 D19 3.09885 -0.00011 0.00000 0.00184 0.00181 3.10066 D20 2.68565 0.00011 0.00000 0.00227 0.00228 2.68793 D21 -1.45664 0.00006 0.00000 0.00671 0.00673 -1.44991 D22 2.08325 -0.00007 0.00000 0.00065 0.00063 2.08388 D23 1.67005 0.00016 0.00000 0.00107 0.00110 1.67115 D24 -2.47224 0.00010 0.00000 0.00552 0.00555 -2.46669 D25 2.01189 -0.00004 0.00000 0.00087 0.00099 2.01288 D26 -3.13911 0.00057 0.00000 -0.00499 -0.00498 3.13909 D27 -0.49350 -0.00091 0.00000 -0.02623 -0.02621 -0.51971 D28 0.85759 -0.00037 0.00000 -0.01996 -0.01994 0.83765 D29 1.25558 -0.00010 0.00000 -0.01582 -0.01582 1.23977 D30 1.67128 0.00023 0.00000 -0.01143 -0.01139 1.65989 D31 0.26474 0.00090 0.00000 0.01301 0.01302 0.27776 D32 2.91035 -0.00058 0.00000 -0.00823 -0.00821 2.90214 D33 -2.02175 -0.00004 0.00000 -0.00197 -0.00194 -2.02369 D34 -1.62375 0.00022 0.00000 0.00217 0.00219 -1.62157 D35 -1.20806 0.00056 0.00000 0.00657 0.00661 -1.20145 D36 2.28325 0.00084 0.00000 0.01733 0.01735 2.30060 D37 -1.35433 -0.00063 0.00000 -0.00390 -0.00388 -1.35821 D38 -0.00323 -0.00009 0.00000 0.00236 0.00239 -0.00085 D39 0.39476 0.00017 0.00000 0.00650 0.00651 0.40127 D40 0.81045 0.00051 0.00000 0.01089 0.01094 0.82139 D41 1.94562 0.00074 0.00000 0.01238 0.01239 1.95801 D42 -1.69196 -0.00074 0.00000 -0.00886 -0.00883 -1.70079 D43 -0.34086 -0.00020 0.00000 -0.00259 -0.00257 -0.34343 D44 0.05713 0.00007 0.00000 0.00155 0.00156 0.05869 D45 0.47282 0.00041 0.00000 0.00594 0.00599 0.47881 D46 2.68610 0.00011 0.00000 0.00208 0.00210 2.68820 D47 1.67062 0.00014 0.00000 0.00057 0.00061 1.67123 D48 2.14534 0.00008 0.00000 -0.00588 -0.00595 2.13939 D49 0.00659 0.00019 0.00000 -0.00492 -0.00489 0.00170 D50 -1.45617 0.00005 0.00000 0.00646 0.00647 -1.44970 D51 -2.47166 0.00008 0.00000 0.00495 0.00497 -2.46668 D52 -1.99693 0.00002 0.00000 -0.00151 -0.00158 -1.99852 D53 2.14751 0.00013 0.00000 -0.00055 -0.00053 2.14698 D54 3.09912 -0.00012 0.00000 0.00178 0.00174 3.10086 D55 2.08363 -0.00009 0.00000 0.00027 0.00025 2.08388 D56 2.55835 -0.00014 0.00000 -0.00618 -0.00631 2.55205 D57 0.41961 -0.00004 0.00000 -0.00522 -0.00525 0.41436 D58 0.96773 -0.00014 0.00000 -0.01564 -0.01594 0.95180 D59 -2.67474 -0.00006 0.00000 -0.00568 -0.00570 -2.68045 D60 -1.66426 0.00023 0.00000 -0.00273 -0.00274 -1.66700 D61 0.00615 0.00019 0.00000 -0.00474 -0.00469 0.00147 D62 -2.13304 0.00023 0.00000 -0.00336 -0.00335 -2.13638 D63 2.11839 -0.00011 0.00000 -0.00804 -0.00807 2.11031 D64 1.45094 -0.00027 0.00000 -0.00094 -0.00097 1.44997 D65 2.46143 0.00002 0.00000 0.00201 0.00200 2.46342 D66 -2.15134 -0.00002 0.00000 0.00000 0.00005 -2.15130 D67 1.99265 0.00001 0.00000 0.00138 0.00139 1.99404 D68 -0.03911 -0.00032 0.00000 -0.00331 -0.00334 -0.04245 D69 -3.09391 -0.00013 0.00000 0.00142 0.00142 -3.09249 D70 -2.08343 0.00016 0.00000 0.00437 0.00439 -2.07904 D71 -0.41301 0.00012 0.00000 0.00236 0.00243 -0.41058 D72 -2.55220 0.00016 0.00000 0.00374 0.00377 -2.54843 D73 1.69922 -0.00018 0.00000 -0.00094 -0.00095 1.69827 D74 2.73665 -0.00010 0.00000 -0.00033 -0.00029 2.73636 D75 -2.53605 0.00019 0.00000 0.00262 0.00268 -2.53338 D76 -0.86564 0.00015 0.00000 0.00061 0.00072 -0.86491 D77 -3.00483 0.00019 0.00000 0.00199 0.00206 -3.00276 D78 1.24660 -0.00015 0.00000 -0.00269 -0.00266 1.24393 D79 -0.41274 0.00012 0.00000 0.00221 0.00228 -0.41046 D80 -0.86525 0.00015 0.00000 0.00026 0.00037 -0.86488 D81 0.00665 0.00019 0.00000 -0.00500 -0.00494 0.00171 D82 -2.15103 -0.00002 0.00000 -0.00005 0.00000 -2.15104 D83 -2.55178 0.00016 0.00000 0.00369 0.00372 -2.54806 D84 -3.00428 0.00018 0.00000 0.00174 0.00181 -3.00248 D85 -2.13239 0.00023 0.00000 -0.00352 -0.00350 -2.13589 D86 1.99311 0.00002 0.00000 0.00143 0.00144 1.99455 D87 1.70019 -0.00019 0.00000 -0.00112 -0.00113 1.69906 D88 1.24768 -0.00017 0.00000 -0.00307 -0.00304 1.24464 D89 2.11958 -0.00012 0.00000 -0.00833 -0.00835 2.11123 D90 -0.03811 -0.00033 0.00000 -0.00338 -0.00341 -0.04152 D91 -3.09352 -0.00013 0.00000 0.00131 0.00130 -3.09221 D92 2.73716 -0.00011 0.00000 -0.00064 -0.00061 2.73656 D93 -2.67412 -0.00006 0.00000 -0.00590 -0.00592 -2.68004 D94 1.45138 -0.00027 0.00000 -0.00095 -0.00098 1.45040 D95 -2.08309 0.00016 0.00000 0.00421 0.00422 -2.07887 D96 -2.53560 0.00018 0.00000 0.00226 0.00231 -2.53329 D97 -1.66370 0.00023 0.00000 -0.00300 -0.00300 -1.66670 D98 2.46180 0.00002 0.00000 0.00195 0.00194 2.46374 D99 -0.39353 -0.00027 0.00000 -0.00233 -0.00242 -0.39595 D100 -1.24180 0.00039 0.00000 0.01181 0.01174 -1.23006 D101 1.63627 0.00006 0.00000 -0.00597 -0.00601 1.63027 D102 -0.00329 -0.00010 0.00000 0.00243 0.00244 -0.00086 D103 -0.85156 0.00057 0.00000 0.01657 0.01659 -0.83497 D104 2.02652 0.00024 0.00000 -0.00121 -0.00116 2.02536 D105 -2.25135 -0.00046 0.00000 -0.02726 -0.02715 -2.27850 D106 -3.09962 0.00020 0.00000 -0.01312 -0.01300 -3.11261 D107 -0.22155 -0.00012 0.00000 -0.03089 -0.03074 -0.25228 D108 1.29648 0.00003 0.00000 0.03345 0.03338 1.32986 D109 0.44821 0.00070 0.00000 0.04759 0.04753 0.49575 D110 -2.95690 0.00037 0.00000 0.02981 0.02979 -2.92711 D111 -0.00299 -0.00009 0.00000 0.00224 0.00226 -0.00073 D112 0.39500 0.00017 0.00000 0.00630 0.00631 0.40131 D113 0.81094 0.00051 0.00000 0.01074 0.01078 0.82172 D114 2.28389 0.00084 0.00000 0.01718 0.01719 2.30108 D115 -1.35516 -0.00062 0.00000 -0.00384 -0.00382 -1.35899 D116 -0.34046 -0.00021 0.00000 -0.00293 -0.00291 -0.34337 D117 0.05754 0.00006 0.00000 0.00112 0.00113 0.05867 D118 0.47347 0.00040 0.00000 0.00556 0.00561 0.47908 D119 1.94642 0.00072 0.00000 0.01201 0.01201 1.95843 D120 -1.69263 -0.00073 0.00000 -0.00902 -0.00900 -1.70163 D121 0.85787 -0.00037 0.00000 -0.02038 -0.02035 0.83752 D122 1.25586 -0.00011 0.00000 -0.01632 -0.01631 1.23956 D123 1.67180 0.00023 0.00000 -0.01188 -0.01183 1.65997 D124 -3.13844 0.00056 0.00000 -0.00543 -0.00542 3.13932 D125 -0.49431 -0.00090 0.00000 -0.02646 -0.02644 -0.52074 D126 -2.02117 -0.00005 0.00000 -0.00217 -0.00214 -2.02331 D127 -1.62317 0.00022 0.00000 0.00188 0.00190 -1.62127 D128 -1.20724 0.00055 0.00000 0.00633 0.00637 -1.20086 D129 0.26571 0.00088 0.00000 0.01277 0.01278 0.27849 D130 2.90984 -0.00057 0.00000 -0.00826 -0.00823 2.90161 Item Value Threshold Converged? Maximum Force 0.004061 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.063785 0.001800 NO RMS Displacement 0.008834 0.001200 NO Predicted change in Energy=-1.982802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062758 1.205738 0.247853 2 1 0 1.351947 2.124663 -0.227407 3 1 0 0.888507 1.279007 1.303927 4 6 0 1.430014 0.002072 -0.308380 5 6 0 1.051386 -1.209605 0.251257 6 1 0 1.791176 -0.000429 -1.321334 7 1 0 1.358006 -2.126994 -0.216854 8 1 0 0.901157 -1.274361 1.312198 9 6 0 -1.063029 1.205223 -0.247994 10 1 0 -1.351878 2.124417 0.227008 11 1 0 -0.888257 1.279194 -1.303924 12 6 0 -1.430298 0.001758 0.308505 13 6 0 -1.051136 -1.209850 -0.251238 14 1 0 -1.791203 -0.000698 1.321489 15 1 0 -1.357703 -2.127424 0.216582 16 1 0 -0.901745 -1.274169 -1.312315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.072858 1.809667 0.000000 4 C 1.375894 2.125569 2.126811 0.000000 5 C 2.415372 3.381834 2.706997 1.387341 0.000000 6 H 2.108976 2.430147 3.056757 1.075416 2.117177 7 H 3.377903 4.251674 3.759528 2.132249 1.074592 8 H 2.703670 3.758584 2.553412 2.129611 1.073479 9 C 2.182849 2.584164 2.494473 2.768841 3.248291 10 H 2.583577 2.741744 2.625604 3.539761 4.109984 11 H 2.493965 2.625303 3.155594 2.827813 3.517801 12 C 2.769218 3.540454 2.828265 2.926078 2.762143 13 C 3.248492 4.110273 3.517834 2.761906 2.161735 14 H 3.279218 4.098247 2.969646 3.610086 3.269123 15 H 4.119415 5.061578 4.222742 3.547070 2.578237 16 H 3.527510 4.219977 4.070433 2.841439 2.502728 6 7 8 9 10 6 H 0.000000 7 H 2.435116 0.000000 8 H 3.057863 1.809335 0.000000 9 C 3.279045 4.118986 3.527118 0.000000 10 H 4.097697 5.061124 4.219655 1.074234 0.000000 11 H 2.969360 4.222504 4.070226 1.072849 1.809170 12 C 3.610301 3.547144 2.841049 1.375829 2.125669 13 C 3.269027 2.578042 2.501987 2.415104 3.381789 14 H 4.451736 4.099409 2.978441 2.108971 2.430434 15 H 4.099358 2.750081 2.651517 3.377750 4.251857 16 H 2.978979 2.652135 3.184105 2.702993 3.757994 11 12 13 14 15 11 H 0.000000 12 C 2.127341 0.000000 13 C 2.707400 1.387469 0.000000 14 H 3.057160 1.075358 2.117362 0.000000 15 H 3.759969 2.132402 1.074608 2.435509 0.000000 16 H 2.553413 2.129417 1.073470 3.057742 1.809273 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 -1.062561 -1.205614 0.252066 2 1 0 -1.354173 -2.124377 -0.222025 3 1 0 -0.884226 -1.278954 1.307453 4 6 0 -1.431250 -0.001741 -0.302770 5 6 0 -1.049691 1.209722 0.255337 6 1 0 -1.796370 0.000948 -1.314303 7 1 0 -1.357575 2.127284 -0.211604 8 1 0 -0.895273 1.274421 1.315680 9 6 0 1.061269 -1.206424 -0.252093 10 1 0 1.351408 -2.125779 0.221809 11 1 0 0.882322 -1.280324 -1.307328 12 6 0 1.431453 -0.003167 0.302921 13 6 0 1.050849 1.208655 -0.255379 14 1 0 1.796319 -0.000898 1.314485 15 1 0 1.359809 2.126057 0.211205 16 1 0 0.897348 1.273030 -1.315865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5664571 3.7239210 2.3547991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4148203565 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) = -231.616313552 A.U. after 11 cycles Convg = 0.3534D-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 -0.005700198 0.001115054 -0.001274884 2 1 -0.000443710 0.000408794 -0.000066883 3 1 -0.000178200 -0.000293291 -0.000054357 4 6 0.000944923 -0.000955479 0.000250636 5 6 -0.012839691 0.000178414 -0.003610195 6 1 0.000112812 -0.000015231 -0.000396165 7 1 -0.000619279 -0.000285565 0.000025225 8 1 -0.000510328 -0.000182641 -0.000160979 9 6 0.005745114 0.001390400 0.001322927 10 1 0.000403421 0.000374101 0.000106464 11 1 0.000136097 -0.000416888 0.000036025 12 6 -0.000821987 -0.001076404 -0.000372690 13 6 0.012684229 0.000249329 0.003627600 14 1 -0.000135098 -0.000007849 0.000421486 15 1 0.000643679 -0.000277483 -0.000010926 16 1 0.000578215 -0.000205261 0.000156717 ------------------------------------------------------------------- Cartesian Forces: Max 0.012839691 RMS 0.002996412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002867651 RMS 0.000470021 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02261 0.00558 0.01503 0.01958 0.02601 Eigenvalues --- 0.02617 0.03397 0.03789 0.03956 0.03971 Eigenvalues --- 0.04231 0.04272 0.04350 0.04950 0.05019 Eigenvalues --- 0.05370 0.05382 0.05927 0.06168 0.06178 Eigenvalues --- 0.06302 0.06928 0.07135 0.07607 0.07931 Eigenvalues --- 0.10020 0.10317 0.12614 0.25607 0.25849 Eigenvalues --- 0.26120 0.27693 0.27823 0.28773 0.29009 Eigenvalues --- 0.29191 0.31676 0.33932 0.35014 0.35470 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R4 R19 R5 R8 R20 1 -0.32106 0.31031 -0.23887 -0.23846 0.23307 R22 R23 R21 R6 R9 1 0.23296 0.17450 0.17433 -0.16105 -0.15802 RFO step: Lambda0=2.153825966D-04 Lambda=-3.93356420D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.00895217 RMS(Int)= 0.00012194 Iteration 2 RMS(Cart)= 0.00008293 RMS(Int)= 0.00008466 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00060 0.00000 0.00157 0.00151 2.03147 R2 2.02741 0.00023 0.00000 0.00144 0.00146 2.02887 R3 2.60006 0.00123 0.00000 0.01006 0.00993 2.60999 R4 4.12499 -0.00138 0.00000 -0.11698 -0.11706 4.00792 R5 4.88225 -0.00083 0.00000 -0.08460 -0.08459 4.79766 R6 4.71291 -0.00064 0.00000 -0.06717 -0.06718 4.64574 R7 5.23306 -0.00049 0.00000 -0.07228 -0.07224 5.16083 R8 4.88336 -0.00084 0.00000 -0.08492 -0.08490 4.79846 R9 4.71387 -0.00063 0.00000 -0.06629 -0.06628 4.64759 R10 5.34465 -0.00028 0.00000 -0.03314 -0.03310 5.31154 R11 2.62169 0.00076 0.00000 -0.00115 -0.00127 2.62042 R12 2.03224 0.00041 0.00000 0.00055 0.00055 2.03280 R13 5.23235 -0.00049 0.00000 -0.07256 -0.07253 5.15982 R14 5.34379 -0.00030 0.00000 -0.03428 -0.03425 5.30955 R15 5.21925 -0.00139 0.00000 -0.06267 -0.06258 5.15666 R16 2.03068 0.00080 0.00000 0.00087 0.00080 2.03148 R17 2.02858 0.00042 0.00000 0.00081 0.00070 2.02928 R18 5.21969 -0.00141 0.00000 -0.06269 -0.06261 5.15708 R19 4.08509 -0.00287 0.00000 -0.08618 -0.08615 3.99893 R20 4.87216 -0.00189 0.00000 -0.06489 -0.06486 4.80730 R21 4.72947 -0.00191 0.00000 -0.06500 -0.06494 4.66453 R22 4.87179 -0.00187 0.00000 -0.06482 -0.06479 4.80700 R23 4.72807 -0.00190 0.00000 -0.06463 -0.06457 4.66350 R24 2.03001 0.00059 0.00000 0.00156 0.00150 2.03151 R25 2.02739 0.00021 0.00000 0.00144 0.00146 2.02885 R26 2.59994 0.00126 0.00000 0.01006 0.00992 2.60986 R27 2.62194 0.00072 0.00000 -0.00119 -0.00131 2.62063 R28 2.03213 0.00044 0.00000 0.00059 0.00059 2.03273 R29 2.03071 0.00080 0.00000 0.00087 0.00080 2.03151 R30 2.02856 0.00043 0.00000 0.00082 0.00070 2.02927 A1 2.00513 0.00008 0.00000 -0.00645 -0.00694 1.99820 A2 2.09168 0.00011 0.00000 -0.00686 -0.00713 2.08454 A3 1.51462 -0.00010 0.00000 0.00847 0.00845 1.52307 A4 1.48080 0.00010 0.00000 0.00712 0.00711 1.48791 A5 2.24462 0.00038 0.00000 0.02110 0.02121 2.26583 A6 2.09560 -0.00032 0.00000 -0.00705 -0.00745 2.08815 A7 1.40186 0.00025 0.00000 0.01591 0.01590 1.41776 A8 2.07534 0.00042 0.00000 0.02803 0.02811 2.10345 A9 2.16190 0.00017 0.00000 0.01860 0.01868 2.18059 A10 1.43923 -0.00026 0.00000 0.00451 0.00446 1.44369 A11 0.72781 0.00030 0.00000 0.01121 0.01125 0.73906 A12 0.81395 0.00048 0.00000 0.01373 0.01385 0.82780 A13 0.82597 0.00030 0.00000 0.01297 0.01305 0.83902 A14 2.12719 -0.00006 0.00000 -0.00488 -0.00504 2.12216 A15 2.06288 -0.00004 0.00000 -0.00128 -0.00129 2.06159 A16 1.70694 0.00019 0.00000 -0.00687 -0.00685 1.70009 A17 2.05961 0.00001 0.00000 0.00112 0.00110 2.06071 A18 1.69611 -0.00006 0.00000 -0.00019 -0.00016 1.69595 A19 1.88885 -0.00015 0.00000 -0.00138 -0.00146 1.88740 A20 1.90068 0.00005 0.00000 0.00192 0.00191 1.90259 A21 1.51553 -0.00001 0.00000 -0.00184 -0.00180 1.51373 A22 1.89670 0.00010 0.00000 0.00248 0.00249 1.89919 A23 0.90378 0.00053 0.00000 0.01294 0.01302 0.91680 A24 1.01100 0.00045 0.00000 0.01101 0.01101 1.02201 A25 2.08520 -0.00016 0.00000 -0.00355 -0.00361 2.08159 A26 2.08238 -0.00008 0.00000 -0.00269 -0.00279 2.07959 A27 1.44097 0.00014 0.00000 0.00255 0.00254 1.44351 A28 2.16578 0.00064 0.00000 0.01197 0.01206 2.17785 A29 1.55430 0.00016 0.00000 0.00320 0.00322 1.55751 A30 2.00310 -0.00013 0.00000 -0.00455 -0.00465 1.99845 A31 2.26503 0.00045 0.00000 0.01389 0.01392 2.27895 A32 1.52763 -0.00002 0.00000 0.00378 0.00373 1.53136 A33 1.49924 0.00000 0.00000 0.00403 0.00398 1.50322 A34 1.45074 0.00013 0.00000 0.00424 0.00424 1.45499 A35 1.43140 0.00007 0.00000 0.00415 0.00412 1.43552 A36 2.10213 0.00055 0.00000 0.01362 0.01368 2.11581 A37 0.81877 0.00052 0.00000 0.00998 0.01006 0.82883 A38 0.82725 0.00049 0.00000 0.01050 0.01056 0.83782 A39 0.72758 0.00050 0.00000 0.00951 0.00958 0.73715 A40 0.72785 0.00030 0.00000 0.01118 0.01122 0.73908 A41 0.81391 0.00048 0.00000 0.01379 0.01390 0.82781 A42 1.51408 -0.00009 0.00000 0.00863 0.00860 1.52268 A43 1.40105 0.00026 0.00000 0.01536 0.01534 1.41639 A44 2.16213 0.00017 0.00000 0.01878 0.01887 2.18100 A45 0.82576 0.00030 0.00000 0.01291 0.01297 0.83874 A46 1.48063 0.00010 0.00000 0.00741 0.00741 1.48804 A47 2.07470 0.00043 0.00000 0.02741 0.02747 2.10217 A48 2.24409 0.00039 0.00000 0.02134 0.02145 2.26554 A49 1.43950 -0.00027 0.00000 0.00461 0.00457 1.44407 A50 2.00425 0.00011 0.00000 -0.00646 -0.00697 1.99728 A51 2.09191 0.00010 0.00000 -0.00686 -0.00715 2.08476 A52 2.09659 -0.00035 0.00000 -0.00693 -0.00728 2.08931 A53 0.90378 0.00053 0.00000 0.01288 0.01296 0.91674 A54 1.69593 -0.00006 0.00000 -0.00018 -0.00015 1.69578 A55 1.90051 0.00005 0.00000 0.00199 0.00197 1.90248 A56 1.01069 0.00045 0.00000 0.01078 0.01077 1.02146 A57 1.88841 -0.00014 0.00000 -0.00159 -0.00168 1.88673 A58 1.51542 -0.00001 0.00000 -0.00170 -0.00166 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2.14680 0.00006 0.00000 -0.00120 -0.00118 2.14562 D19 3.10066 -0.00012 0.00000 0.00125 0.00124 3.10190 D20 2.68793 0.00007 0.00000 0.00411 0.00418 2.69211 D21 -1.44991 0.00007 0.00000 0.00601 0.00606 -1.44385 D22 2.08388 -0.00016 0.00000 -0.00129 -0.00131 2.08257 D23 1.67115 0.00004 0.00000 0.00158 0.00163 1.67278 D24 -2.46669 0.00004 0.00000 0.00348 0.00351 -2.46318 D25 2.01288 0.00013 0.00000 0.00257 0.00265 2.01553 D26 3.13909 0.00016 0.00000 -0.00465 -0.00463 3.13446 D27 -0.51971 -0.00067 0.00000 -0.02893 -0.02890 -0.54861 D28 0.83765 -0.00041 0.00000 -0.02172 -0.02169 0.81596 D29 1.23977 -0.00019 0.00000 -0.01688 -0.01685 1.22291 D30 1.65989 0.00007 0.00000 -0.01135 -0.01126 1.64862 D31 0.27776 0.00052 0.00000 0.01613 0.01614 0.29390 D32 2.90214 -0.00031 0.00000 -0.00814 -0.00813 2.89401 D33 -2.02369 -0.00005 0.00000 -0.00093 -0.00092 -2.02461 D34 -1.62157 0.00017 0.00000 0.00390 0.00392 -1.61765 D35 -1.20145 0.00042 0.00000 0.00943 0.00951 -1.19194 D36 2.30060 0.00055 0.00000 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2.08388 -0.00016 0.00000 -0.00134 -0.00137 2.08251 D56 2.55205 -0.00011 0.00000 -0.00379 -0.00389 2.54816 D57 0.41436 -0.00015 0.00000 -0.00616 -0.00620 0.40816 D58 0.95180 -0.00037 0.00000 -0.01619 -0.01642 0.93538 D59 -2.68045 -0.00014 0.00000 -0.00610 -0.00615 -2.68660 D60 -1.66700 0.00006 0.00000 -0.00281 -0.00282 -1.66981 D61 0.00147 0.00006 0.00000 -0.00311 -0.00307 -0.00160 D62 -2.13638 -0.00002 0.00000 -0.00581 -0.00583 -2.14221 D63 2.11031 -0.00008 0.00000 -0.00724 -0.00727 2.10304 D64 1.44997 -0.00022 0.00000 -0.00222 -0.00227 1.44770 D65 2.46342 -0.00002 0.00000 0.00107 0.00106 2.46449 D66 -2.15130 -0.00003 0.00000 0.00077 0.00081 -2.15049 D67 1.99404 -0.00010 0.00000 -0.00193 -0.00195 1.99209 D68 -0.04245 -0.00016 0.00000 -0.00336 -0.00339 -0.04584 D69 -3.09249 -0.00012 0.00000 0.00111 0.00109 -3.09140 D70 -2.07904 0.00009 0.00000 0.00440 0.00443 -2.07462 D71 -0.41058 0.00008 0.00000 0.00410 0.00417 -0.40641 D72 -2.54843 0.00000 0.00000 0.00140 0.00142 -2.54701 D73 1.69827 -0.00005 0.00000 -0.00003 -0.00003 1.69824 D74 2.73636 -0.00007 0.00000 -0.00057 -0.00057 2.73579 D75 -2.53338 0.00013 0.00000 0.00272 0.00276 -2.53061 D76 -0.86491 0.00012 0.00000 0.00242 0.00251 -0.86240 D77 -3.00276 0.00005 0.00000 -0.00028 -0.00024 -3.00301 D78 1.24393 -0.00001 0.00000 -0.00171 -0.00169 1.24225 D79 -0.41046 0.00008 0.00000 0.00391 0.00399 -0.40648 D80 -0.86488 0.00012 0.00000 0.00221 0.00230 -0.86257 D81 0.00171 0.00005 0.00000 -0.00345 -0.00341 -0.00170 D82 -2.15104 -0.00003 0.00000 0.00064 0.00068 -2.15036 D83 -2.54806 0.00001 0.00000 0.00119 0.00121 -2.54685 D84 -3.00248 0.00005 0.00000 -0.00050 -0.00047 -3.00294 D85 -2.13589 -0.00003 0.00000 -0.00617 -0.00618 -2.14207 D86 1.99455 -0.00010 0.00000 -0.00208 -0.00209 1.99246 D87 1.69906 -0.00006 0.00000 -0.00037 -0.00037 1.69869 D88 1.24464 -0.00002 0.00000 -0.00207 -0.00205 1.24259 D89 2.11123 -0.00009 0.00000 -0.00774 -0.00776 2.10346 D90 -0.04152 -0.00017 0.00000 -0.00364 -0.00368 -0.04520 D91 -3.09221 -0.00012 0.00000 0.00090 0.00089 -3.09133 D92 2.73656 -0.00008 0.00000 -0.00079 -0.00080 2.73576 D93 -2.68004 -0.00015 0.00000 -0.00646 -0.00651 -2.68655 D94 1.45040 -0.00023 0.00000 -0.00237 -0.00242 1.44798 D95 -2.07887 0.00009 0.00000 0.00421 0.00424 -2.07463 D96 -2.53329 0.00014 0.00000 0.00252 0.00256 -2.53073 D97 -1.66670 0.00006 0.00000 -0.00315 -0.00315 -1.66985 D98 2.46374 -0.00002 0.00000 0.00094 0.00094 2.46468 D99 -0.39595 -0.00025 0.00000 -0.00273 -0.00278 -0.39873 D100 -1.23006 0.00032 0.00000 0.01575 0.01570 -1.21436 D101 1.63027 -0.00002 0.00000 -0.00477 -0.00478 1.62549 D102 -0.00086 -0.00003 0.00000 0.00172 0.00172 0.00086 D103 -0.83497 0.00054 0.00000 0.02020 0.02021 -0.81477 D104 2.02536 0.00020 0.00000 -0.00032 -0.00028 2.02508 D105 -2.27850 -0.00035 0.00000 -0.02458 -0.02454 -2.30304 D106 -3.11261 0.00022 0.00000 -0.00610 -0.00605 -3.11867 D107 -0.25228 -0.00012 0.00000 -0.02662 -0.02654 -0.27882 D108 1.32986 -0.00004 0.00000 0.02627 0.02614 1.35601 D109 0.49575 0.00053 0.00000 0.04475 0.04463 0.54038 D110 -2.92711 0.00019 0.00000 0.02423 0.02415 -2.90296 D111 -0.00073 -0.00003 0.00000 0.00153 0.00154 0.00081 D112 0.40131 0.00020 0.00000 0.00638 0.00639 0.40770 D113 0.82172 0.00045 0.00000 0.01185 0.01192 0.83365 D114 2.30108 0.00055 0.00000 0.01855 0.01856 2.31964 D115 -1.35899 -0.00028 0.00000 -0.00546 -0.00544 -1.36443 D116 -0.34337 -0.00015 0.00000 -0.00369 -0.00369 -0.34707 D117 0.05867 0.00008 0.00000 0.00116 0.00116 0.05982 D118 0.47908 0.00033 0.00000 0.00663 0.00669 0.48577 D119 1.95843 0.00043 0.00000 0.01333 0.01333 1.97176 D120 -1.70163 -0.00040 0.00000 -0.01068 -0.01067 -1.71230 D121 0.83752 -0.00041 0.00000 -0.02206 -0.02204 0.81548 D122 1.23956 -0.00019 0.00000 -0.01721 -0.01719 1.22237 D123 1.65997 0.00007 0.00000 -0.01174 -0.01165 1.64831 D124 3.13932 0.00016 0.00000 -0.00504 -0.00502 3.13430 D125 -0.52074 -0.00066 0.00000 -0.02905 -0.02902 -0.54976 D126 -2.02331 -0.00006 0.00000 -0.00118 -0.00117 -2.02448 D127 -1.62127 0.00017 0.00000 0.00367 0.00368 -1.61759 D128 -1.20086 0.00042 0.00000 0.00914 0.00922 -1.19164 D129 0.27849 0.00052 0.00000 0.01584 0.01585 0.29435 D130 2.90161 -0.00031 0.00000 -0.00817 -0.00815 2.89347 Item Value Threshold Converged? Maximum Force 0.002868 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.057790 0.001800 NO RMS Displacement 0.008947 0.001200 NO Predicted change in Energy=-1.613995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032195 1.206647 0.242588 2 1 0 1.335128 2.123821 -0.229286 3 1 0 0.879344 1.280928 1.302685 4 6 0 1.416388 0.000253 -0.309298 5 6 0 1.028893 -1.209325 0.247136 6 1 0 1.778681 -0.001469 -1.322161 7 1 0 1.343945 -2.126308 -0.217124 8 1 0 0.885257 -1.274350 1.309347 9 6 0 -1.032448 1.206144 -0.242667 10 1 0 -1.335233 2.123525 0.228950 11 1 0 -0.878523 1.281360 -1.302531 12 6 0 -1.416807 -0.000109 0.309238 13 6 0 -1.028720 -1.209650 -0.247131 14 1 0 -1.779063 -0.001706 1.322074 15 1 0 -1.343635 -2.126770 0.216987 16 1 0 -0.885699 -1.274447 -1.309433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075007 0.000000 3 H 1.073633 1.806970 0.000000 4 C 1.381148 2.126628 2.127683 0.000000 5 C 2.415978 3.380920 2.708857 1.386669 0.000000 6 H 2.113108 2.430632 3.056660 1.075709 2.117497 7 H 3.378922 4.250155 3.759645 2.129790 1.075014 8 H 2.704609 3.757304 2.555293 2.127610 1.073848 9 C 2.120901 2.539237 2.459400 2.730460 3.213023 10 H 2.538812 2.709393 2.601389 3.517018 4.086234 11 H 2.458418 2.600354 3.142808 2.809691 3.499031 12 C 2.730991 3.517702 2.810747 2.899928 2.729012 13 C 3.213360 4.086578 3.499373 2.728788 2.116145 14 H 3.244777 4.077103 2.951720 3.587797 3.240131 15 H 4.093519 5.044051 4.211031 3.524050 2.543915 16 H 3.498988 4.200835 4.058137 2.815090 2.468362 6 7 8 9 10 6 H 0.000000 7 H 2.434141 0.000000 8 H 3.056675 1.807302 0.000000 9 C 3.244392 4.093058 3.498454 0.000000 10 H 4.076519 5.043615 4.200403 1.075030 0.000000 11 H 2.950724 4.210662 4.057644 1.073621 1.806449 12 C 3.587841 3.524135 2.814854 1.381078 2.126716 13 C 3.239890 2.543757 2.467816 2.415800 3.380925 14 H 4.432778 4.078755 2.952691 2.112995 2.430743 15 H 4.078570 2.722414 2.624467 3.378821 4.250320 16 H 2.952889 2.624903 3.161374 2.704229 3.756982 11 12 13 14 15 11 H 0.000000 12 C 2.128312 0.000000 13 C 2.709531 1.386775 0.000000 14 H 3.057087 1.075672 2.117675 0.000000 15 H 3.760401 2.129918 1.075029 2.434484 0.000000 16 H 2.555827 2.127465 1.073843 3.056599 1.807240 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 -1.031252 -1.206233 0.252177 2 1 0 -1.339511 -2.123089 -0.216855 3 1 0 -0.868685 -1.280664 1.310817 4 6 0 -1.419248 0.000563 -0.296160 5 6 0 -1.025337 1.209734 0.256641 6 1 0 -1.790888 0.002658 -1.305630 7 1 0 -1.343692 2.127046 -0.204707 8 1 0 -0.871817 1.274619 1.317476 9 6 0 1.028815 -1.207933 -0.252147 10 1 0 1.334972 -2.125630 0.216670 11 1 0 0.865017 -1.282999 -1.310541 12 6 0 1.419544 -0.002083 0.296153 13 6 0 1.027616 1.207863 -0.256630 14 1 0 1.791151 -0.000859 1.305597 15 1 0 1.347785 2.124653 0.204536 16 1 0 0.874848 1.272799 -1.317566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5694765 3.8383908 2.3983839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6173520529 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) = -231.617914538 A.U. after 11 cycles Convg = 0.4004D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004792451 0.000705501 -0.001056749 2 1 -0.000659234 0.000243252 -0.000059256 3 1 -0.000264465 -0.000235758 -0.000242413 4 6 0.001875116 -0.000986681 0.000089014 5 6 -0.007502151 0.000852269 -0.002417779 6 1 0.000059232 -0.000051378 -0.000183145 7 1 -0.000972387 -0.000330321 -0.000122066 8 1 -0.000643609 -0.000234458 -0.000277491 9 6 0.004860530 0.000993236 0.001086012 10 1 0.000622307 0.000208653 0.000103496 11 1 0.000188044 -0.000369679 0.000219391 12 6 -0.001756878 -0.001077160 -0.000165746 13 6 0.007379471 0.000910497 0.002422279 14 1 -0.000081342 -0.000055824 0.000195462 15 1 0.000986933 -0.000321200 0.000132576 16 1 0.000700885 -0.000250949 0.000276415 ------------------------------------------------------------------- Cartesian Forces: Max 0.007502151 RMS 0.001978657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001692020 RMS 0.000315332 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02276 0.00612 0.01494 0.01967 0.02564 Eigenvalues --- 0.02609 0.03381 0.03778 0.03941 0.03964 Eigenvalues --- 0.04211 0.04280 0.04307 0.04968 0.05019 Eigenvalues --- 0.05372 0.05415 0.05958 0.06204 0.06219 Eigenvalues --- 0.06284 0.06942 0.07212 0.07592 0.07949 Eigenvalues --- 0.10070 0.10403 0.12762 0.25340 0.25655 Eigenvalues --- 0.25943 0.27519 0.27664 0.28483 0.28795 Eigenvalues --- 0.28927 0.31588 0.33809 0.34781 0.35312 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R4 R19 R5 R8 R20 1 -0.33009 0.30204 -0.24550 -0.24517 0.22502 R22 R23 R6 R21 R9 1 0.22492 0.16704 -0.16699 0.16681 -0.16403 RFO step: Lambda0=2.279437691D-05 Lambda=-2.15959355D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.00910038 RMS(Int)= 0.00011244 Iteration 2 RMS(Cart)= 0.00007836 RMS(Int)= 0.00007639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03147 0.00040 0.00000 0.00096 0.00088 2.03235 R2 2.02887 0.00009 0.00000 0.00109 0.00108 2.02995 R3 2.60999 0.00090 0.00000 0.00805 0.00795 2.61794 R4 4.00792 -0.00109 0.00000 -0.10445 -0.10453 3.90339 R5 4.79766 -0.00079 0.00000 -0.07749 -0.07750 4.72016 R6 4.64574 -0.00065 0.00000 -0.06437 -0.06437 4.58137 R7 5.16083 -0.00021 0.00000 -0.06335 -0.06331 5.09751 R8 4.79846 -0.00081 0.00000 -0.07808 -0.07808 4.72039 R9 4.64759 -0.00066 0.00000 -0.06405 -0.06404 4.58355 R10 5.31154 -0.00019 0.00000 -0.03408 -0.03402 5.27752 R11 2.62042 0.00024 0.00000 0.00129 0.00120 2.62162 R12 2.03280 0.00019 0.00000 0.00028 0.00028 2.03308 R13 5.15982 -0.00019 0.00000 -0.06328 -0.06326 5.09656 R14 5.30955 -0.00020 0.00000 -0.03477 -0.03470 5.27485 R15 5.15666 -0.00076 0.00000 -0.06329 -0.06322 5.09344 R16 2.03148 0.00051 0.00000 0.00073 0.00061 2.03209 R17 2.02928 0.00023 0.00000 0.00056 0.00041 2.02969 R18 5.15708 -0.00077 0.00000 -0.06329 -0.06322 5.09386 R19 3.99893 -0.00169 0.00000 -0.09771 -0.09770 3.90124 R20 4.80730 -0.00127 0.00000 -0.07760 -0.07754 4.72977 R21 4.66453 -0.00132 0.00000 -0.07540 -0.07535 4.58918 R22 4.80700 -0.00126 0.00000 -0.07749 -0.07743 4.72957 R23 4.66350 -0.00131 0.00000 -0.07494 -0.07488 4.58862 R24 2.03151 0.00038 0.00000 0.00091 0.00084 2.03236 R25 2.02885 0.00006 0.00000 0.00110 0.00108 2.02993 R26 2.60986 0.00094 0.00000 0.00812 0.00801 2.61786 R27 2.62063 0.00020 0.00000 0.00122 0.00112 2.62175 R28 2.03273 0.00021 0.00000 0.00033 0.00033 2.03305 R29 2.03151 0.00051 0.00000 0.00073 0.00060 2.03211 R30 2.02927 0.00024 0.00000 0.00057 0.00041 2.02968 A1 1.99820 0.00005 0.00000 -0.00595 -0.00627 1.99193 A2 2.08454 0.00003 0.00000 -0.00539 -0.00561 2.07893 A3 1.52307 -0.00015 0.00000 0.00533 0.00530 1.52837 A4 1.48791 0.00002 0.00000 0.00578 0.00576 1.49367 A5 2.26583 0.00019 0.00000 0.01740 0.01747 2.28330 A6 2.08815 -0.00018 0.00000 -0.00737 -0.00764 2.08051 A7 1.41776 0.00013 0.00000 0.01222 0.01220 1.42996 A8 2.10345 0.00026 0.00000 0.02306 0.02315 2.12660 A9 2.18059 0.00025 0.00000 0.01787 0.01797 2.19856 A10 1.44369 -0.00004 0.00000 0.00498 0.00497 1.44865 A11 0.73906 0.00023 0.00000 0.01075 0.01082 0.74988 A12 0.82780 0.00034 0.00000 0.01260 0.01270 0.84050 A13 0.83902 0.00021 0.00000 0.01147 0.01153 0.85055 A14 2.12216 -0.00020 0.00000 -0.00655 -0.00676 2.11540 A15 2.06159 0.00003 0.00000 -0.00037 -0.00039 2.06120 A16 1.70009 -0.00008 0.00000 -0.00630 -0.00630 1.69379 A17 2.06071 0.00007 0.00000 0.00074 0.00070 2.06141 A18 1.69595 -0.00013 0.00000 -0.00460 -0.00458 1.69137 A19 1.88740 -0.00019 0.00000 -0.00624 -0.00630 1.88109 A20 1.90259 0.00007 0.00000 0.00269 0.00269 1.90528 A21 1.51373 0.00004 0.00000 -0.00072 -0.00069 1.51305 A22 1.89919 0.00011 0.00000 0.00289 0.00290 1.90209 A23 0.91680 0.00025 0.00000 0.01212 0.01217 0.92897 A24 1.02201 0.00020 0.00000 0.01032 0.01032 1.03233 A25 2.08159 -0.00013 0.00000 -0.00385 -0.00397 2.07762 A26 2.07959 0.00004 0.00000 -0.00319 -0.00332 2.07627 A27 1.44351 0.00025 0.00000 0.00591 0.00590 1.44941 A28 2.17785 0.00052 0.00000 0.01725 0.01738 2.19522 A29 1.55751 0.00016 0.00000 0.00633 0.00634 1.56385 A30 1.99845 -0.00008 0.00000 -0.00564 -0.00574 1.99270 A31 2.27895 0.00010 0.00000 0.01292 0.01296 2.29191 A32 1.53136 -0.00015 0.00000 0.00120 0.00115 1.53251 A33 1.50322 -0.00012 0.00000 0.00221 0.00216 1.50538 A34 1.45499 -0.00001 0.00000 0.00427 0.00428 1.45926 A35 1.43552 -0.00009 0.00000 0.00352 0.00346 1.43899 A36 2.11581 0.00024 0.00000 0.01478 0.01486 2.13067 A37 0.82883 0.00027 0.00000 0.01161 0.01170 0.84053 A38 0.83782 0.00028 0.00000 0.01190 0.01199 0.84980 A39 0.73715 0.00033 0.00000 0.01134 0.01145 0.74860 A40 0.73908 0.00023 0.00000 0.01069 0.01075 0.74983 A41 0.82781 0.00034 0.00000 0.01264 0.01274 0.84055 A42 1.52268 -0.00013 0.00000 0.00562 0.00558 1.52826 A43 1.41639 0.00016 0.00000 0.01212 0.01209 1.42848 A44 2.18100 0.00024 0.00000 0.01791 0.01802 2.19902 A45 0.83874 0.00022 0.00000 0.01152 0.01158 0.85032 A46 1.48804 0.00001 0.00000 0.00601 0.00599 1.49403 A47 2.10217 0.00028 0.00000 0.02281 0.02288 2.12505 A48 2.26554 0.00020 0.00000 0.01775 0.01782 2.28336 A49 1.44407 -0.00006 0.00000 0.00495 0.00494 1.44901 A50 1.99728 0.00010 0.00000 -0.00554 -0.00588 1.99141 A51 2.08476 0.00002 0.00000 -0.00542 -0.00565 2.07911 A52 2.08931 -0.00024 0.00000 -0.00777 -0.00801 2.08129 A53 0.91674 0.00025 0.00000 0.01207 0.01212 0.92886 A54 1.69578 -0.00013 0.00000 -0.00460 -0.00459 1.69119 A55 1.90248 0.00007 0.00000 0.00281 0.00281 1.90529 A56 1.02146 0.00022 0.00000 0.01031 0.01031 1.03177 A57 1.88673 -0.00017 0.00000 -0.00625 -0.00632 1.88041 A58 1.51376 0.00004 0.00000 -0.00055 -0.00052 1.51324 A59 1.69965 -0.00007 0.00000 -0.00627 -0.00626 1.69339 A60 1.89925 0.00011 0.00000 0.00302 0.00304 1.90229 A61 2.12184 -0.00019 0.00000 -0.00635 -0.00657 2.11528 A62 2.06156 0.00003 0.00000 -0.00050 -0.00051 2.06105 A63 2.06089 0.00006 0.00000 0.00067 0.00064 2.06154 A64 0.82884 0.00028 0.00000 0.01163 0.01172 0.84056 A65 0.83800 0.00028 0.00000 0.01184 0.01192 0.84992 A66 1.44363 0.00025 0.00000 0.00592 0.00592 1.44955 A67 2.27914 0.00010 0.00000 0.01288 0.01292 2.29206 A68 1.45542 -0.00001 0.00000 0.00408 0.00409 1.45950 A69 0.73728 0.00033 0.00000 0.01130 0.01141 0.74869 A70 2.17803 0.00052 0.00000 0.01727 0.01739 2.19542 A71 1.53150 -0.00016 0.00000 0.00115 0.00110 1.53260 A72 1.43609 -0.00010 0.00000 0.00325 0.00320 1.43928 A73 1.55767 0.00016 0.00000 0.00633 0.00634 1.56401 A74 1.50328 -0.00013 0.00000 0.00221 0.00216 1.50544 A75 2.11654 0.00022 0.00000 0.01446 0.01454 2.13108 A76 2.08162 -0.00013 0.00000 -0.00390 -0.00402 2.07760 A77 2.07920 0.00005 0.00000 -0.00302 -0.00314 2.07606 A78 1.99832 -0.00009 0.00000 -0.00564 -0.00573 1.99259 D1 -3.11909 0.00024 0.00000 0.00083 0.00082 -3.11827 D2 -0.27867 -0.00011 0.00000 -0.02244 -0.02239 -0.30106 D3 -2.30311 -0.00021 0.00000 -0.02161 -0.02160 -2.32471 D4 0.54068 0.00046 0.00000 0.04258 0.04245 0.58313 D5 -2.90208 0.00011 0.00000 0.01931 0.01923 -2.88285 D6 1.35666 0.00001 0.00000 0.02013 0.02003 1.37669 D7 -1.21475 0.00026 0.00000 0.01868 0.01863 -1.19612 D8 1.62567 -0.00010 0.00000 -0.00459 -0.00459 1.62108 D9 -0.39877 -0.00020 0.00000 -0.00377 -0.00379 -0.40257 D10 -0.81516 0.00046 0.00000 0.02305 0.02302 -0.79215 D11 2.02526 0.00010 0.00000 -0.00022 -0.00020 2.02506 D12 0.00081 0.00000 0.00000 0.00060 0.00059 0.00141 D13 2.54766 -0.00004 0.00000 -0.00229 -0.00236 2.54530 D14 2.13787 0.00007 0.00000 0.00268 0.00271 2.14058 D15 -1.99810 0.00010 0.00000 0.00222 0.00221 -1.99588 D16 0.40819 -0.00011 0.00000 -0.00613 -0.00620 0.40199 D17 -0.00160 0.00000 0.00000 -0.00116 -0.00113 -0.00273 D18 2.14562 0.00003 0.00000 -0.00163 -0.00163 2.14399 D19 3.10190 -0.00011 0.00000 0.00045 0.00047 3.10237 D20 2.69211 0.00001 0.00000 0.00542 0.00553 2.69764 D21 -1.44385 0.00004 0.00000 0.00496 0.00504 -1.43882 D22 2.08257 -0.00016 0.00000 -0.00287 -0.00290 2.07967 D23 1.67278 -0.00005 0.00000 0.00210 0.00217 1.67495 D24 -2.46318 -0.00002 0.00000 0.00164 0.00167 -2.46151 D25 2.01553 0.00015 0.00000 0.00363 0.00367 2.01920 D26 3.13446 -0.00015 0.00000 -0.00526 -0.00521 3.12925 D27 -0.54861 -0.00051 0.00000 -0.03253 -0.03248 -0.58109 D28 0.81596 -0.00038 0.00000 -0.02322 -0.02318 0.79278 D29 1.22291 -0.00023 0.00000 -0.01794 -0.01789 1.20502 D30 1.64862 -0.00010 0.00000 -0.01161 -0.01147 1.63716 D31 0.29390 0.00022 0.00000 0.01818 0.01819 0.31208 D32 2.89401 -0.00015 0.00000 -0.00909 -0.00908 2.88494 D33 -2.02461 -0.00002 0.00000 0.00023 0.00022 -2.02439 D34 -1.61765 0.00013 0.00000 0.00550 0.00551 -1.61214 D35 -1.19194 0.00026 0.00000 0.01184 0.01193 -1.18001 D36 2.31937 0.00024 0.00000 0.01870 0.01870 2.33806 D37 -1.36371 -0.00013 0.00000 -0.00857 -0.00857 -1.37227 D38 0.00086 0.00000 0.00000 0.00074 0.00073 0.00159 D39 0.40782 0.00015 0.00000 0.00601 0.00602 0.41384 D40 0.83353 0.00028 0.00000 0.01235 0.01244 0.84597 D41 1.97160 0.00019 0.00000 0.01404 0.01404 1.98563 D42 -1.71148 -0.00018 0.00000 -0.01322 -0.01323 -1.72470 D43 -0.34691 -0.00005 0.00000 -0.00391 -0.00393 -0.35084 D44 0.06005 0.00010 0.00000 0.00136 0.00136 0.06141 D45 0.48576 0.00023 0.00000 0.00770 0.00778 0.49354 D46 2.69215 0.00000 0.00000 0.00525 0.00536 2.69752 D47 1.67266 -0.00004 0.00000 0.00208 0.00215 1.67480 D48 2.13831 0.00005 0.00000 0.00248 0.00251 2.14082 D49 -0.00170 -0.00001 0.00000 -0.00143 -0.00140 -0.00310 D50 -1.44389 0.00004 0.00000 0.00482 0.00490 -1.43900 D51 -2.46338 -0.00001 0.00000 0.00165 0.00168 -2.46171 D52 -1.99774 0.00009 0.00000 0.00205 0.00204 -1.99569 D53 2.14544 0.00003 0.00000 -0.00187 -0.00187 2.14358 D54 3.10201 -0.00011 0.00000 0.00039 0.00040 3.10241 D55 2.08251 -0.00016 0.00000 -0.00278 -0.00282 2.07969 D56 2.54816 -0.00006 0.00000 -0.00238 -0.00245 2.54571 D57 0.40816 -0.00012 0.00000 -0.00630 -0.00636 0.40179 D58 0.93538 -0.00034 0.00000 -0.01539 -0.01554 0.91984 D59 -2.68660 -0.00013 0.00000 -0.00623 -0.00633 -2.69292 D60 -1.66981 0.00007 0.00000 -0.00181 -0.00183 -1.67164 D61 -0.00160 0.00000 0.00000 -0.00117 -0.00113 -0.00274 D62 -2.14221 -0.00010 0.00000 -0.00645 -0.00650 -2.14871 D63 2.10304 0.00000 0.00000 -0.00640 -0.00645 2.09660 D64 1.44770 -0.00017 0.00000 -0.00380 -0.00389 1.44382 D65 2.46449 0.00002 0.00000 0.00062 0.00061 2.46510 D66 -2.15049 -0.00004 0.00000 0.00126 0.00131 -2.14918 D67 1.99209 -0.00014 0.00000 -0.00402 -0.00406 1.98803 D68 -0.04584 -0.00004 0.00000 -0.00398 -0.00401 -0.04985 D69 -3.09140 -0.00011 0.00000 0.00012 0.00008 -3.09132 D70 -2.07462 0.00009 0.00000 0.00455 0.00458 -2.07004 D71 -0.40641 0.00002 0.00000 0.00518 0.00527 -0.40114 D72 -2.54701 -0.00008 0.00000 -0.00010 -0.00010 -2.54711 D73 1.69824 0.00002 0.00000 -0.00005 -0.00004 1.69820 D74 2.73579 -0.00009 0.00000 -0.00136 -0.00140 2.73439 D75 -2.53061 0.00011 0.00000 0.00307 0.00310 -2.52751 D76 -0.86240 0.00004 0.00000 0.00371 0.00379 -0.85861 D77 -3.00301 -0.00006 0.00000 -0.00158 -0.00157 -3.00458 D78 1.24225 0.00004 0.00000 -0.00153 -0.00152 1.24073 D79 -0.40648 0.00002 0.00000 0.00504 0.00512 -0.40135 D80 -0.86257 0.00004 0.00000 0.00362 0.00371 -0.85887 D81 -0.00170 -0.00001 0.00000 -0.00144 -0.00140 -0.00310 D82 -2.15036 -0.00005 0.00000 0.00106 0.00111 -2.14925 D83 -2.54685 -0.00008 0.00000 -0.00031 -0.00031 -2.54716 D84 -3.00294 -0.00006 0.00000 -0.00173 -0.00172 -3.00467 D85 -2.14207 -0.00010 0.00000 -0.00679 -0.00683 -2.14890 D86 1.99246 -0.00014 0.00000 -0.00429 -0.00432 1.98814 D87 1.69869 0.00001 0.00000 -0.00043 -0.00042 1.69827 D88 1.24259 0.00003 0.00000 -0.00184 -0.00183 1.24076 D89 2.10346 -0.00001 0.00000 -0.00690 -0.00694 2.09652 D90 -0.04520 -0.00005 0.00000 -0.00440 -0.00443 -0.04963 D91 -3.09133 -0.00011 0.00000 -0.00006 -0.00011 -3.09143 D92 2.73576 -0.00009 0.00000 -0.00148 -0.00152 2.73424 D93 -2.68655 -0.00014 0.00000 -0.00654 -0.00663 -2.69318 D94 1.44798 -0.00018 0.00000 -0.00404 -0.00412 1.44386 D95 -2.07463 0.00009 0.00000 0.00440 0.00443 -2.07020 D96 -2.53073 0.00011 0.00000 0.00298 0.00302 -2.52771 D97 -1.66985 0.00006 0.00000 -0.00207 -0.00209 -1.67194 D98 2.46468 0.00003 0.00000 0.00043 0.00042 2.46510 D99 -0.39873 -0.00019 0.00000 -0.00357 -0.00360 -0.40233 D100 -1.21436 0.00026 0.00000 0.01893 0.01888 -1.19548 D101 1.62549 -0.00009 0.00000 -0.00426 -0.00426 1.62123 D102 0.00086 0.00000 0.00000 0.00074 0.00073 0.00159 D103 -0.81477 0.00045 0.00000 0.02325 0.02321 -0.79155 D104 2.02508 0.00010 0.00000 0.00006 0.00008 2.02516 D105 -2.30304 -0.00021 0.00000 -0.02186 -0.02185 -2.32489 D106 -3.11867 0.00024 0.00000 0.00064 0.00063 -3.11804 D107 -0.27882 -0.00011 0.00000 -0.02255 -0.02250 -0.30132 D108 1.35601 0.00001 0.00000 0.01992 0.01981 1.37582 D109 0.54038 0.00045 0.00000 0.04242 0.04229 0.58267 D110 -2.90296 0.00011 0.00000 0.01923 0.01916 -2.88380 D111 0.00081 0.00000 0.00000 0.00060 0.00059 0.00141 D112 0.40770 0.00015 0.00000 0.00592 0.00593 0.41363 D113 0.83365 0.00028 0.00000 0.01216 0.01225 0.84590 D114 2.31964 0.00024 0.00000 0.01850 0.01850 2.33814 D115 -1.36443 -0.00012 0.00000 -0.00844 -0.00844 -1.37287 D116 -0.34707 -0.00005 0.00000 -0.00400 -0.00402 -0.35108 D117 0.05982 0.00011 0.00000 0.00132 0.00132 0.06114 D118 0.48577 0.00023 0.00000 0.00756 0.00764 0.49341 D119 1.97176 0.00019 0.00000 0.01390 0.01389 1.98565 D120 -1.71230 -0.00017 0.00000 -0.01304 -0.01305 -1.72535 D121 0.81548 -0.00038 0.00000 -0.02340 -0.02337 0.79211 D122 1.22237 -0.00022 0.00000 -0.01808 -0.01803 1.20433 D123 1.64831 -0.00010 0.00000 -0.01185 -0.01171 1.63660 D124 3.13430 -0.00014 0.00000 -0.00550 -0.00546 3.12884 D125 -0.54976 -0.00050 0.00000 -0.03245 -0.03240 -0.58216 D126 -2.02448 -0.00002 0.00000 -0.00003 -0.00003 -2.02451 D127 -1.61759 0.00013 0.00000 0.00529 0.00530 -1.61229 D128 -1.19164 0.00026 0.00000 0.01153 0.01162 -1.18002 D129 0.29435 0.00021 0.00000 0.01787 0.01787 0.31222 D130 2.89347 -0.00015 0.00000 -0.00907 -0.00907 2.88440 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.051283 0.001800 NO RMS Displacement 0.009098 0.001200 NO Predicted change in Energy=-1.047913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005105 1.207144 0.237120 2 1 0 1.318406 2.123271 -0.231066 3 1 0 0.869387 1.281301 1.300130 4 6 0 1.405071 -0.000840 -0.310608 5 6 0 1.003582 -1.208467 0.241708 6 1 0 1.768552 -0.002467 -1.323205 7 1 0 1.325250 -2.125543 -0.218560 8 1 0 0.867173 -1.274256 1.305042 9 6 0 -1.005310 1.206800 -0.237098 10 1 0 -1.318720 2.123016 0.230846 11 1 0 -0.868282 1.281623 -1.299884 12 6 0 -1.405510 -0.001164 0.310404 13 6 0 -1.003458 -1.208755 -0.241750 14 1 0 -1.769178 -0.002694 1.322920 15 1 0 -1.324980 -2.125905 0.218499 16 1 0 -0.867384 -1.274522 -1.305124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075474 0.000000 3 H 1.074202 1.804187 0.000000 4 C 1.385354 2.127366 2.127280 0.000000 5 C 2.415616 3.379809 2.708729 1.387303 0.000000 6 H 2.116748 2.431905 3.055887 1.075860 2.118624 7 H 3.378897 4.248838 3.757768 2.128193 1.075335 8 H 2.704964 3.755852 2.555563 2.126322 1.074065 9 C 2.065587 2.497921 2.425512 2.696986 3.177800 10 H 2.497803 2.677274 2.576754 3.496137 4.061032 11 H 2.424357 2.575334 3.127229 2.791328 3.475763 12 C 2.697488 3.496589 2.792746 2.878372 2.695557 13 C 3.178083 4.061227 3.476395 2.695331 2.064447 14 H 3.215481 4.058051 2.934483 3.569912 3.211091 15 H 4.066799 5.024449 4.194546 3.499861 2.502884 16 H 3.470359 4.180463 4.041775 2.788436 2.428490 6 7 8 9 10 6 H 0.000000 7 H 2.433970 0.000000 8 H 3.055751 1.804408 0.000000 9 C 3.215006 4.066493 3.469873 0.000000 10 H 4.057586 5.024222 4.180129 1.075477 0.000000 11 H 2.932972 4.193999 4.041034 1.074192 1.803877 12 C 3.569783 3.499978 2.788396 1.385314 2.127441 13 C 3.210719 2.502783 2.428191 2.415560 3.379857 14 H 4.417863 4.056863 2.927035 2.116607 2.431909 15 H 4.056572 2.686027 2.590639 3.378857 4.248943 16 H 2.926877 2.590850 3.133951 2.704932 3.755818 11 12 13 14 15 11 H 0.000000 12 C 2.127718 0.000000 13 C 2.709226 1.387370 0.000000 14 H 3.056171 1.075846 2.118750 0.000000 15 H 3.758364 2.128251 1.075346 2.434149 0.000000 16 H 2.556150 2.126253 1.074061 3.055715 1.804349 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 -1.002798 -1.206493 0.253054 2 1 0 -1.324634 -2.122212 -0.210113 3 1 0 -0.850335 -1.280852 1.313778 4 6 0 -1.409880 0.002009 -0.288252 5 6 0 -0.998167 1.209114 0.257640 6 1 0 -1.789369 0.004121 -1.294958 7 1 0 -1.325940 2.126607 -0.197461 8 1 0 -0.844832 1.274700 1.318678 9 6 0 0.999844 -1.208661 -0.252980 10 1 0 1.319482 -2.125284 0.209928 11 1 0 0.845888 -1.283281 -1.313460 12 6 0 1.410192 -0.001217 0.288119 13 6 0 1.000954 1.206895 -0.257580 14 1 0 1.789870 -0.000173 1.294741 15 1 0 1.330885 2.123626 0.197522 16 1 0 0.848119 1.272863 -1.318662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762680 3.9531642 2.4414056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8464841429 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) = -231.618941435 A.U. after 11 cycles Convg = 0.4851D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002479055 -0.000010620 -0.000503950 2 1 -0.000668267 0.000237177 -0.000131082 3 1 -0.000321186 -0.000082394 -0.000302869 4 6 0.002464240 -0.000256688 -0.000179381 5 6 -0.003348126 0.000799704 -0.001036811 6 1 0.000091065 -0.000063262 -0.000042723 7 1 -0.001000619 -0.000412314 -0.000251741 8 1 -0.000376119 -0.000239096 -0.000154106 9 6 0.002550136 0.000159879 0.000504442 10 1 0.000645816 0.000220838 0.000163009 11 1 0.000231077 -0.000164131 0.000284777 12 6 -0.002369073 -0.000291717 0.000163628 13 6 0.003267362 0.000829954 0.001032189 14 1 -0.000107963 -0.000074324 0.000043910 15 1 0.001005495 -0.000406823 0.000256784 16 1 0.000415216 -0.000246186 0.000153924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348126 RMS 0.001068461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000740102 RMS 0.000186632 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02260 0.00670 0.01484 0.01976 0.02529 Eigenvalues --- 0.02604 0.03361 0.03774 0.03906 0.03964 Eigenvalues --- 0.04196 0.04252 0.04304 0.04976 0.05018 Eigenvalues --- 0.05380 0.05462 0.05996 0.06214 0.06240 Eigenvalues --- 0.06303 0.06970 0.07290 0.07567 0.07968 Eigenvalues --- 0.10116 0.10486 0.12939 0.25109 0.25442 Eigenvalues --- 0.25778 0.27340 0.27490 0.28238 0.28584 Eigenvalues --- 0.28690 0.31489 0.33675 0.34565 0.35162 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R4 R19 R5 R8 R20 1 -0.33156 0.30168 -0.24634 -0.24602 0.22330 R22 R6 R23 R21 R9 1 0.22321 -0.16806 0.16596 0.16569 -0.16516 RFO step: Lambda0=2.343478212D-06 Lambda=-6.21217759D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799675 RMS(Int)= 0.00009342 Iteration 2 RMS(Cart)= 0.00006184 RMS(Int)= 0.00006356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03235 0.00026 0.00000 0.00057 0.00049 2.03284 R2 2.02995 0.00000 0.00000 0.00046 0.00043 2.03038 R3 2.61794 0.00043 0.00000 0.00686 0.00681 2.62475 R4 3.90339 -0.00051 0.00000 -0.08591 -0.08599 3.81741 R5 4.72016 -0.00047 0.00000 -0.06650 -0.06650 4.65367 R6 4.58137 -0.00046 0.00000 -0.05801 -0.05802 4.52335 R7 5.09751 0.00011 0.00000 -0.04729 -0.04728 5.05023 R8 4.72039 -0.00049 0.00000 -0.06715 -0.06715 4.65323 R9 4.58355 -0.00048 0.00000 -0.05834 -0.05834 4.52521 R10 5.27752 -0.00007 0.00000 -0.02912 -0.02904 5.24848 R11 2.62162 0.00022 0.00000 0.00300 0.00297 2.62459 R12 2.03308 0.00007 0.00000 0.00015 0.00015 2.03323 R13 5.09656 0.00013 0.00000 -0.04697 -0.04697 5.04960 R14 5.27485 -0.00007 0.00000 -0.02900 -0.02893 5.24592 R15 5.09344 -0.00006 0.00000 -0.04851 -0.04846 5.04498 R16 2.03209 0.00038 0.00000 0.00080 0.00066 2.03275 R17 2.02969 0.00010 0.00000 0.00040 0.00028 2.02997 R18 5.09386 -0.00007 0.00000 -0.04853 -0.04849 5.04538 R19 3.90124 -0.00074 0.00000 -0.08519 -0.08519 3.81605 R20 4.72977 -0.00069 0.00000 -0.07221 -0.07215 4.65761 R21 4.58918 -0.00065 0.00000 -0.06718 -0.06715 4.52204 R22 4.72957 -0.00068 0.00000 -0.07212 -0.07206 4.65751 R23 4.58862 -0.00064 0.00000 -0.06669 -0.06665 4.52196 R24 2.03236 0.00024 0.00000 0.00054 0.00046 2.03282 R25 2.02993 -0.00002 0.00000 0.00048 0.00045 2.03038 R26 2.61786 0.00046 0.00000 0.00694 0.00689 2.62475 R27 2.62175 0.00021 0.00000 0.00294 0.00290 2.62465 R28 2.03305 0.00008 0.00000 0.00018 0.00018 2.03324 R29 2.03211 0.00038 0.00000 0.00079 0.00065 2.03276 R30 2.02968 0.00011 0.00000 0.00041 0.00028 2.02996 A1 1.99193 0.00001 0.00000 -0.00531 -0.00547 1.98646 A2 2.07893 -0.00005 0.00000 -0.00388 -0.00404 2.07489 A3 1.52837 -0.00018 0.00000 0.00146 0.00143 1.52980 A4 1.49367 -0.00008 0.00000 0.00336 0.00333 1.49700 A5 2.28330 -0.00003 0.00000 0.01197 0.01199 2.29529 A6 2.08051 0.00002 0.00000 -0.00621 -0.00637 2.07414 A7 1.42996 -0.00005 0.00000 0.00733 0.00730 1.43726 A8 2.12660 0.00004 0.00000 0.01653 0.01660 2.14320 A9 2.19856 0.00026 0.00000 0.01767 0.01777 2.21633 A10 1.44865 0.00015 0.00000 0.00680 0.00681 1.45546 A11 0.74988 0.00014 0.00000 0.00956 0.00963 0.75952 A12 0.84050 0.00015 0.00000 0.01051 0.01057 0.85107 A13 0.85055 0.00010 0.00000 0.00935 0.00940 0.85994 A14 2.11540 -0.00028 0.00000 -0.00769 -0.00791 2.10748 A15 2.06120 0.00010 0.00000 0.00020 0.00018 2.06138 A16 1.69379 -0.00020 0.00000 -0.00754 -0.00756 1.68623 A17 2.06141 0.00009 0.00000 0.00060 0.00057 2.06199 A18 1.69137 -0.00021 0.00000 -0.00707 -0.00708 1.68429 A19 1.88109 -0.00022 0.00000 -0.00865 -0.00870 1.87239 A20 1.90528 0.00008 0.00000 0.00307 0.00308 1.90836 A21 1.51305 0.00009 0.00000 0.00048 0.00050 1.51354 A22 1.90209 0.00010 0.00000 0.00325 0.00326 1.90536 A23 0.92897 0.00004 0.00000 0.00915 0.00915 0.93812 A24 1.03233 0.00004 0.00000 0.00794 0.00793 1.04026 A25 2.07762 -0.00007 0.00000 -0.00263 -0.00271 2.07490 A26 2.07627 0.00008 0.00000 -0.00298 -0.00310 2.07317 A27 1.44941 0.00025 0.00000 0.00781 0.00783 1.45724 A28 2.19522 0.00039 0.00000 0.01874 0.01887 2.21409 A29 1.56385 0.00014 0.00000 0.00810 0.00812 1.57197 A30 1.99270 -0.00004 0.00000 -0.00553 -0.00558 1.98712 A31 2.29191 -0.00011 0.00000 0.00781 0.00781 2.29972 A32 1.53251 -0.00025 0.00000 -0.00280 -0.00286 1.52965 A33 1.50538 -0.00019 0.00000 -0.00096 -0.00101 1.50437 A34 1.45926 -0.00005 0.00000 0.00348 0.00351 1.46277 A35 1.43899 -0.00011 0.00000 0.00179 0.00173 1.44071 A36 2.13067 0.00007 0.00000 0.01233 0.01240 2.14306 A37 0.84053 0.00015 0.00000 0.01064 0.01071 0.85123 A38 0.84980 0.00014 0.00000 0.01034 0.01040 0.86020 A39 0.74860 0.00020 0.00000 0.01063 0.01072 0.75933 A40 0.74983 0.00014 0.00000 0.00953 0.00961 0.75944 A41 0.84055 0.00014 0.00000 0.01053 0.01059 0.85114 A42 1.52826 -0.00017 0.00000 0.00179 0.00176 1.53002 A43 1.42848 -0.00002 0.00000 0.00764 0.00760 1.43608 A44 2.19902 0.00025 0.00000 0.01759 0.01770 2.21672 A45 0.85032 0.00011 0.00000 0.00946 0.00951 0.85983 A46 1.49403 -0.00009 0.00000 0.00352 0.00349 1.49752 A47 2.12505 0.00007 0.00000 0.01672 0.01679 2.14184 A48 2.28336 -0.00002 0.00000 0.01231 0.01234 2.29569 A49 1.44901 0.00014 0.00000 0.00667 0.00669 1.45569 A50 1.99141 0.00006 0.00000 -0.00486 -0.00503 1.98638 A51 2.07911 -0.00005 0.00000 -0.00394 -0.00411 2.07500 A52 2.08129 -0.00003 0.00000 -0.00678 -0.00693 2.07437 A53 0.92886 0.00004 0.00000 0.00913 0.00914 0.93800 A54 1.69119 -0.00021 0.00000 -0.00707 -0.00708 1.68412 A55 1.90529 0.00009 0.00000 0.00325 0.00326 1.90854 A56 1.03177 0.00006 0.00000 0.00809 0.00808 1.03985 A57 1.88041 -0.00020 0.00000 -0.00849 -0.00855 1.87186 A58 1.51324 0.00008 0.00000 0.00065 0.00067 1.51391 A59 1.69339 -0.00019 0.00000 -0.00741 -0.00743 1.68596 A60 1.90229 0.00010 0.00000 0.00335 0.00336 1.90565 A61 2.11528 -0.00027 0.00000 -0.00753 -0.00776 2.10752 A62 2.06105 0.00009 0.00000 0.00021 0.00019 2.06124 A63 2.06154 0.00009 0.00000 0.00050 0.00047 2.06201 A64 0.84056 0.00015 0.00000 0.01066 0.01073 0.85129 A65 0.84992 0.00014 0.00000 0.01027 0.01032 0.86024 A66 1.44955 0.00025 0.00000 0.00781 0.00783 1.45737 A67 2.29206 -0.00011 0.00000 0.00777 0.00777 2.29983 A68 1.45950 -0.00005 0.00000 0.00328 0.00331 1.46281 A69 0.74869 0.00019 0.00000 0.01058 0.01067 0.75936 A70 2.19542 0.00039 0.00000 0.01874 0.01887 2.21429 A71 1.53260 -0.00025 0.00000 -0.00284 -0.00290 1.52970 A72 1.43928 -0.00012 0.00000 0.00151 0.00145 1.44073 A73 1.56401 0.00014 0.00000 0.00809 0.00811 1.57211 A74 1.50544 -0.00019 0.00000 -0.00096 -0.00100 1.50444 A75 2.13108 0.00006 0.00000 0.01198 0.01204 2.14312 A76 2.07760 -0.00007 0.00000 -0.00269 -0.00277 2.07483 A77 2.07606 0.00008 0.00000 -0.00279 -0.00290 2.07316 A78 1.99259 -0.00004 0.00000 -0.00550 -0.00555 1.98704 D1 -3.11827 0.00028 0.00000 0.00570 0.00563 -3.11264 D2 -0.30106 -0.00002 0.00000 -0.01814 -0.01813 -0.31920 D3 -2.32471 -0.00006 0.00000 -0.01719 -0.01719 -2.34190 D4 0.58313 0.00031 0.00000 0.03725 0.03714 0.62027 D5 -2.88285 0.00001 0.00000 0.01341 0.01337 -2.86948 D6 1.37669 -0.00003 0.00000 0.01436 0.01431 1.39100 D7 -1.19612 0.00018 0.00000 0.01928 0.01921 -1.17691 D8 1.62108 -0.00012 0.00000 -0.00456 -0.00455 1.61653 D9 -0.40257 -0.00016 0.00000 -0.00361 -0.00361 -0.40618 D10 -0.79215 0.00033 0.00000 0.02308 0.02300 -0.76914 D11 2.02506 0.00003 0.00000 -0.00077 -0.00076 2.02429 D12 0.00141 -0.00001 0.00000 0.00018 0.00018 0.00159 D13 2.54530 0.00002 0.00000 -0.00007 -0.00010 2.54520 D14 2.14058 0.00007 0.00000 0.00566 0.00572 2.14629 D15 -1.99588 0.00010 0.00000 0.00394 0.00396 -1.99192 D16 0.40199 -0.00004 0.00000 -0.00606 -0.00613 0.39586 D17 -0.00273 0.00001 0.00000 -0.00033 -0.00031 -0.00305 D18 2.14399 0.00004 0.00000 -0.00205 -0.00207 2.14192 D19 3.10237 -0.00005 0.00000 0.00024 0.00028 3.10264 D20 2.69764 0.00000 0.00000 0.00598 0.00609 2.70373 D21 -1.43882 0.00002 0.00000 0.00425 0.00433 -1.43448 D22 2.07967 -0.00013 0.00000 -0.00354 -0.00356 2.07611 D23 1.67495 -0.00008 0.00000 0.00220 0.00226 1.67720 D24 -2.46151 -0.00005 0.00000 0.00047 0.00050 -2.46101 D25 2.01920 0.00015 0.00000 0.00436 0.00438 2.02358 D26 3.12925 -0.00030 0.00000 -0.00946 -0.00937 3.11988 D27 -0.58109 -0.00038 0.00000 -0.03234 -0.03227 -0.61335 D28 0.79278 -0.00030 0.00000 -0.02297 -0.02290 0.76988 D29 1.20502 -0.00019 0.00000 -0.01877 -0.01870 1.18633 D30 1.63716 -0.00016 0.00000 -0.01301 -0.01285 1.62431 D31 0.31208 0.00000 0.00000 0.01446 0.01447 0.32655 D32 2.88494 -0.00008 0.00000 -0.00842 -0.00842 2.87651 D33 -2.02439 0.00000 0.00000 0.00094 0.00094 -2.02344 D34 -1.61214 0.00011 0.00000 0.00515 0.00515 -1.60699 D35 -1.18001 0.00014 0.00000 0.01091 0.01099 -1.16901 D36 2.33806 0.00000 0.00000 0.01376 0.01377 2.35183 D37 -1.37227 -0.00008 0.00000 -0.00912 -0.00913 -1.38140 D38 0.00159 -0.00001 0.00000 0.00025 0.00024 0.00183 D39 0.41384 0.00011 0.00000 0.00445 0.00444 0.41828 D40 0.84597 0.00014 0.00000 0.01021 0.01029 0.85626 D41 1.98563 0.00002 0.00000 0.01032 0.01032 1.99595 D42 -1.72470 -0.00006 0.00000 -0.01256 -0.01257 -1.73728 D43 -0.35084 0.00001 0.00000 -0.00319 -0.00320 -0.35404 D44 0.06141 0.00013 0.00000 0.00101 0.00100 0.06240 D45 0.49354 0.00015 0.00000 0.00677 0.00685 0.50038 D46 2.69752 0.00000 0.00000 0.00592 0.00604 2.70356 D47 1.67480 -0.00007 0.00000 0.00225 0.00231 1.67712 D48 2.14082 0.00007 0.00000 0.00551 0.00556 2.14638 D49 -0.00310 0.00001 0.00000 -0.00044 -0.00043 -0.00352 D50 -1.43900 0.00003 0.00000 0.00424 0.00432 -1.43467 D51 -2.46171 -0.00004 0.00000 0.00057 0.00059 -2.46111 D52 -1.99569 0.00010 0.00000 0.00383 0.00384 -1.99185 D53 2.14358 0.00004 0.00000 -0.00212 -0.00214 2.14143 D54 3.10241 -0.00006 0.00000 0.00022 0.00026 3.10267 D55 2.07969 -0.00012 0.00000 -0.00344 -0.00347 2.07623 D56 2.54571 0.00001 0.00000 -0.00019 -0.00022 2.54549 D57 0.40179 -0.00004 0.00000 -0.00614 -0.00620 0.39559 D58 0.91984 -0.00021 0.00000 -0.01308 -0.01316 0.90668 D59 -2.69292 -0.00006 0.00000 -0.00679 -0.00691 -2.69983 D60 -1.67164 0.00008 0.00000 -0.00210 -0.00214 -1.67378 D61 -0.00274 0.00001 0.00000 -0.00033 -0.00031 -0.00305 D62 -2.14871 -0.00008 0.00000 -0.00745 -0.00751 -2.15621 D63 2.09660 0.00006 0.00000 -0.00544 -0.00549 2.09111 D64 1.44382 -0.00011 0.00000 -0.00452 -0.00461 1.43921 D65 2.46510 0.00003 0.00000 0.00017 0.00016 2.46526 D66 -2.14918 -0.00004 0.00000 0.00194 0.00198 -2.14720 D67 1.98803 -0.00013 0.00000 -0.00518 -0.00521 1.98283 D68 -0.04985 0.00001 0.00000 -0.00317 -0.00319 -0.05304 D69 -3.09132 -0.00006 0.00000 -0.00092 -0.00098 -3.09230 D70 -2.07004 0.00007 0.00000 0.00377 0.00379 -2.06625 D71 -0.40114 0.00001 0.00000 0.00554 0.00561 -0.39552 D72 -2.54711 -0.00009 0.00000 -0.00158 -0.00158 -2.54869 D73 1.69820 0.00005 0.00000 0.00043 0.00044 1.69864 D74 2.73439 -0.00005 0.00000 -0.00205 -0.00211 2.73228 D75 -2.52751 0.00008 0.00000 0.00264 0.00266 -2.52485 D76 -0.85861 0.00002 0.00000 0.00441 0.00448 -0.85412 D77 -3.00458 -0.00007 0.00000 -0.00271 -0.00271 -3.00729 D78 1.24073 0.00007 0.00000 -0.00070 -0.00069 1.24004 D79 -0.40135 0.00001 0.00000 0.00548 0.00555 -0.39580 D80 -0.85887 0.00002 0.00000 0.00442 0.00449 -0.85437 D81 -0.00310 0.00001 0.00000 -0.00044 -0.00043 -0.00352 D82 -2.14925 -0.00004 0.00000 0.00172 0.00177 -2.14748 D83 -2.54716 -0.00009 0.00000 -0.00173 -0.00173 -2.54889 D84 -3.00467 -0.00007 0.00000 -0.00278 -0.00279 -3.00746 D85 -2.14890 -0.00008 0.00000 -0.00765 -0.00771 -2.15661 D86 1.98814 -0.00014 0.00000 -0.00549 -0.00552 1.98262 D87 1.69827 0.00005 0.00000 0.00013 0.00014 1.69840 D88 1.24076 0.00006 0.00000 -0.00093 -0.00092 1.23983 D89 2.09652 0.00005 0.00000 -0.00579 -0.00584 2.09068 D90 -0.04963 0.00000 0.00000 -0.00363 -0.00365 -0.05328 D91 -3.09143 -0.00006 0.00000 -0.00103 -0.00109 -3.09252 D92 2.73424 -0.00005 0.00000 -0.00208 -0.00214 2.73210 D93 -2.69318 -0.00006 0.00000 -0.00695 -0.00706 -2.70024 D94 1.44386 -0.00011 0.00000 -0.00479 -0.00487 1.43899 D95 -2.07020 0.00007 0.00000 0.00371 0.00373 -2.06647 D96 -2.52771 0.00009 0.00000 0.00266 0.00267 -2.52504 D97 -1.67194 0.00008 0.00000 -0.00221 -0.00225 -1.67419 D98 2.46510 0.00003 0.00000 -0.00005 -0.00006 2.46504 D99 -0.40233 -0.00015 0.00000 -0.00348 -0.00349 -0.40582 D100 -1.19548 0.00018 0.00000 0.01937 0.01930 -1.17618 D101 1.62123 -0.00011 0.00000 -0.00423 -0.00422 1.61701 D102 0.00159 -0.00001 0.00000 0.00024 0.00024 0.00183 D103 -0.79155 0.00032 0.00000 0.02310 0.02303 -0.76853 D104 2.02516 0.00003 0.00000 -0.00050 -0.00050 2.02466 D105 -2.32489 -0.00006 0.00000 -0.01745 -0.01744 -2.34233 D106 -3.11804 0.00027 0.00000 0.00541 0.00535 -3.11269 D107 -0.30132 -0.00002 0.00000 -0.01819 -0.01818 -0.31950 D108 1.37582 -0.00002 0.00000 0.01438 0.01433 1.39014 D109 0.58267 0.00031 0.00000 0.03724 0.03712 0.61979 D110 -2.88380 0.00001 0.00000 0.01364 0.01359 -2.87021 D111 0.00141 -0.00001 0.00000 0.00019 0.00018 0.00159 D112 0.41363 0.00011 0.00000 0.00444 0.00443 0.41806 D113 0.84590 0.00013 0.00000 0.01008 0.01016 0.85605 D114 2.33814 0.00000 0.00000 0.01363 0.01364 2.35178 D115 -1.37287 -0.00007 0.00000 -0.00889 -0.00891 -1.38177 D116 -0.35108 0.00001 0.00000 -0.00318 -0.00319 -0.35427 D117 0.06114 0.00013 0.00000 0.00108 0.00106 0.06220 D118 0.49341 0.00016 0.00000 0.00672 0.00679 0.50019 D119 1.98565 0.00002 0.00000 0.01027 0.01027 1.99592 D120 -1.72535 -0.00005 0.00000 -0.01226 -0.01228 -1.73763 D121 0.79211 -0.00030 0.00000 -0.02296 -0.02288 0.76922 D122 1.20433 -0.00018 0.00000 -0.01870 -0.01863 1.18570 D123 1.63660 -0.00016 0.00000 -0.01306 -0.01291 1.62369 D124 3.12884 -0.00029 0.00000 -0.00951 -0.00942 3.11942 D125 -0.58216 -0.00036 0.00000 -0.03204 -0.03197 -0.61413 D126 -2.02451 -0.00001 0.00000 0.00070 0.00070 -2.02381 D127 -1.61229 0.00011 0.00000 0.00496 0.00496 -1.60733 D128 -1.18002 0.00013 0.00000 0.01060 0.01068 -1.16934 D129 0.31222 0.00000 0.00000 0.01415 0.01416 0.32638 D130 2.88440 -0.00007 0.00000 -0.00838 -0.00838 2.87601 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.041868 0.001800 NO RMS Displacement 0.007996 0.001200 NO Predicted change in Energy=-3.338229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983025 1.207266 0.231831 2 1 0 1.302422 2.123371 -0.232863 3 1 0 0.858941 1.281136 1.296512 4 6 0 1.398756 -0.001312 -0.311968 5 6 0 0.981744 -1.207441 0.236047 6 1 0 1.763572 -0.002962 -1.324172 7 1 0 1.305640 -2.125567 -0.221378 8 1 0 0.851692 -1.274558 1.300245 9 6 0 -0.983154 1.207138 -0.231723 10 1 0 -1.302910 2.123219 0.232745 11 1 0 -0.857916 1.281226 -1.296254 12 6 0 -1.399099 -0.001532 0.311705 13 6 0 -0.981641 -1.207622 -0.236139 14 1 0 -1.764298 -0.003201 1.323772 15 1 0 -1.305444 -2.125761 0.221340 16 1 0 -0.851627 -1.274858 -1.300330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 H 1.074430 1.801396 0.000000 4 C 1.388960 2.128336 2.126801 0.000000 5 C 2.414711 3.378908 2.707892 1.388873 0.000000 6 H 2.120153 2.434113 3.055364 1.075941 2.120450 7 H 3.378943 4.248955 3.756216 2.128224 1.075687 8 H 2.705218 3.754930 2.555706 2.125950 1.074214 9 C 2.020085 2.462385 2.394638 2.672131 3.147988 10 H 2.462614 2.646609 2.552313 3.479848 4.038929 11 H 2.393654 2.550895 3.109668 2.776021 3.453369 12 C 2.672468 3.479940 2.777377 2.866524 2.669898 13 C 3.148109 4.038870 3.454081 2.669686 2.019366 14 H 3.194581 4.043538 2.920898 3.560978 3.189685 15 H 4.043052 5.006235 4.177020 3.480000 2.464703 16 H 3.445926 4.162616 4.025262 2.768213 2.392958 6 7 8 9 10 6 H 0.000000 7 H 2.435428 0.000000 8 H 3.055494 1.801561 0.000000 9 C 3.194102 4.042970 3.445635 0.000000 10 H 4.043259 5.006291 4.162541 1.075723 0.000000 11 H 2.919267 4.176431 4.024499 1.074430 1.801336 12 C 3.560700 3.480132 2.768369 1.388959 2.128392 13 C 3.189234 2.464649 2.392919 2.414765 3.378990 14 H 4.411063 4.039362 2.908660 2.120065 2.434109 15 H 4.039027 2.648351 2.557698 3.378957 4.248996 16 H 2.908187 2.557663 3.108743 2.705462 3.755118 11 12 13 14 15 11 H 0.000000 12 C 2.126942 0.000000 13 C 2.708047 1.388906 0.000000 14 H 3.055458 1.075943 2.120497 0.000000 15 H 3.756452 2.128212 1.075692 2.435398 0.000000 16 H 2.556096 2.125969 1.074210 3.055486 1.801517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978623 -1.206797 0.254201 2 1 0 -1.309374 -2.122585 -0.203118 3 1 0 -0.830343 -1.280840 1.315770 4 6 0 -1.405555 0.002189 -0.279927 5 6 0 -0.975049 1.207907 0.258474 6 1 0 -1.793372 0.004229 -1.283542 7 1 0 -1.308462 2.126354 -0.191408 8 1 0 -0.820685 1.274845 1.319429 9 6 0 0.976465 -1.208431 -0.254100 10 1 0 1.305902 -2.124829 0.202918 11 1 0 0.826900 -1.282344 -1.315499 12 6 0 1.405803 -0.000170 0.279739 13 6 0 0.977049 1.206330 -0.258393 14 1 0 1.794003 0.001110 1.283209 15 1 0 1.312044 2.124148 0.191611 16 1 0 0.822846 1.273745 -1.319337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843693 4.0474053 2.4758277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8575218297 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) = -231.619266804 A.U. after 11 cycles Convg = 0.5119D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100796 -0.000630757 0.000180890 2 1 -0.000462324 0.000278116 -0.000208832 3 1 -0.000173247 0.000044180 -0.000140130 4 6 0.002015661 0.000276263 -0.000279816 5 6 0.000067197 0.000631520 0.000210979 6 1 0.000150619 -0.000058186 0.000069736 7 1 -0.000703972 -0.000351188 -0.000293097 8 1 0.000056702 -0.000195513 0.000036344 9 6 -0.000053370 -0.000609852 -0.000209200 10 1 0.000463242 0.000279437 0.000225438 11 1 0.000097741 0.000028725 0.000134676 12 6 -0.001958176 0.000280052 0.000305940 13 6 -0.000103484 0.000637231 -0.000215087 14 1 -0.000157955 -0.000066341 -0.000073086 15 1 0.000701771 -0.000350399 0.000292223 16 1 -0.000041200 -0.000193287 -0.000036979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002015661 RMS 0.000506350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000361021 RMS 0.000112311 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02240 0.00740 0.01474 0.01983 0.02500 Eigenvalues --- 0.02602 0.03343 0.03771 0.03878 0.03959 Eigenvalues --- 0.04186 0.04219 0.04311 0.04976 0.05014 Eigenvalues --- 0.05394 0.05514 0.06030 0.06201 0.06229 Eigenvalues --- 0.06352 0.07000 0.07363 0.07535 0.07991 Eigenvalues --- 0.10154 0.10559 0.13097 0.24943 0.25262 Eigenvalues --- 0.25659 0.27208 0.27344 0.28054 0.28405 Eigenvalues --- 0.28511 0.31414 0.33564 0.34381 0.35025 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R4 R19 R5 R8 R20 1 -0.33100 0.30348 -0.24550 -0.24517 0.22338 R22 R6 R23 R21 R9 1 0.22328 -0.16759 0.16667 0.16640 -0.16472 RFO step: Lambda0=6.532229049D-08 Lambda=-3.30944146D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094616 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03284 0.00016 0.00000 0.00019 0.00019 2.03303 R2 2.03038 -0.00004 0.00000 -0.00020 -0.00020 2.03018 R3 2.62475 -0.00003 0.00000 0.00062 0.00062 2.62538 R4 3.81741 0.00009 0.00000 -0.00213 -0.00213 3.81528 R5 4.65367 -0.00005 0.00000 -0.00388 -0.00389 4.64978 R6 4.52335 -0.00012 0.00000 -0.00388 -0.00388 4.51947 R7 5.05023 0.00029 0.00000 0.00243 0.00243 5.05266 R8 4.65323 -0.00006 0.00000 -0.00394 -0.00395 4.64929 R9 4.52521 -0.00014 0.00000 -0.00432 -0.00432 4.52089 R10 5.24848 0.00005 0.00000 -0.00007 -0.00006 5.24842 R11 2.62459 0.00012 0.00000 0.00078 0.00078 2.62537 R12 2.03323 -0.00001 0.00000 -0.00004 -0.00004 2.03320 R13 5.04960 0.00030 0.00000 0.00259 0.00259 5.05218 R14 5.24592 0.00006 0.00000 0.00049 0.00049 5.24641 R15 5.04498 0.00036 0.00000 0.00332 0.00332 5.04830 R16 2.03275 0.00021 0.00000 0.00027 0.00027 2.03302 R17 2.02997 0.00001 0.00000 0.00007 0.00007 2.03004 R18 5.04538 0.00036 0.00000 0.00327 0.00327 5.04864 R19 3.81605 0.00006 0.00000 -0.00115 -0.00115 3.81490 R20 4.65761 -0.00013 0.00000 -0.00464 -0.00464 4.65297 R21 4.52204 0.00001 0.00000 -0.00145 -0.00145 4.52058 R22 4.65751 -0.00013 0.00000 -0.00464 -0.00464 4.65287 R23 4.52196 0.00002 0.00000 -0.00138 -0.00138 4.52058 R24 2.03282 0.00016 0.00000 0.00019 0.00019 2.03301 R25 2.03038 -0.00006 0.00000 -0.00019 -0.00019 2.03019 R26 2.62475 -0.00002 0.00000 0.00063 0.00063 2.62539 R27 2.62465 0.00011 0.00000 0.00076 0.00076 2.62541 R28 2.03324 -0.00002 0.00000 -0.00004 -0.00004 2.03320 R29 2.03276 0.00021 0.00000 0.00026 0.00026 2.03303 R30 2.02996 0.00001 0.00000 0.00008 0.00008 2.03004 A1 1.98646 -0.00001 0.00000 -0.00018 -0.00018 1.98628 A2 2.07489 -0.00008 0.00000 0.00032 0.00033 2.07522 A3 1.52980 -0.00018 0.00000 -0.00211 -0.00211 1.52770 A4 1.49700 -0.00014 0.00000 -0.00113 -0.00113 1.49587 A5 2.29529 -0.00019 0.00000 -0.00165 -0.00165 2.29364 A6 2.07414 0.00015 0.00000 0.00011 0.00010 2.07424 A7 1.43726 -0.00015 0.00000 -0.00128 -0.00128 1.43598 A8 2.14320 -0.00012 0.00000 -0.00091 -0.00091 2.14229 A9 2.21633 0.00019 0.00000 0.00264 0.00264 2.21897 A10 1.45546 0.00023 0.00000 0.00229 0.00229 1.45775 A11 0.75952 0.00004 0.00000 0.00064 0.00064 0.76015 A12 0.85107 -0.00002 0.00000 0.00026 0.00026 0.85133 A13 0.85994 -0.00001 0.00000 0.00007 0.00007 0.86002 A14 2.10748 -0.00026 0.00000 -0.00157 -0.00157 2.10591 A15 2.06138 0.00012 0.00000 0.00039 0.00039 2.06177 A16 1.68623 -0.00021 0.00000 -0.00228 -0.00229 1.68394 A17 2.06199 0.00009 0.00000 0.00014 0.00014 2.06213 A18 1.68429 -0.00021 0.00000 -0.00198 -0.00198 1.68231 A19 1.87239 -0.00018 0.00000 -0.00206 -0.00206 1.87033 A20 1.90836 0.00007 0.00000 0.00066 0.00066 1.90902 A21 1.51354 0.00009 0.00000 0.00078 0.00078 1.51432 A22 1.90536 0.00007 0.00000 0.00074 0.00074 1.90610 A23 0.93812 -0.00012 0.00000 -0.00078 -0.00078 0.93734 A24 1.04026 -0.00009 0.00000 -0.00058 -0.00059 1.03967 A25 2.07490 -0.00003 0.00000 0.00059 0.00059 2.07550 A26 2.07317 0.00008 0.00000 0.00010 0.00010 2.07326 A27 1.45724 0.00019 0.00000 0.00196 0.00197 1.45921 A28 2.21409 0.00020 0.00000 0.00270 0.00270 2.21680 A29 1.57197 0.00009 0.00000 0.00197 0.00197 1.57393 A30 1.98712 -0.00001 0.00000 -0.00044 -0.00044 1.98668 A31 2.29972 -0.00021 0.00000 -0.00274 -0.00274 2.29698 A32 1.52965 -0.00023 0.00000 -0.00285 -0.00285 1.52680 A33 1.50437 -0.00018 0.00000 -0.00231 -0.00231 1.50206 A34 1.46277 -0.00003 0.00000 0.00030 0.00030 1.46307 A35 1.44071 -0.00007 0.00000 -0.00069 -0.00069 1.44002 A36 2.14306 -0.00003 0.00000 -0.00012 -0.00012 2.14295 A37 0.85123 0.00002 0.00000 0.00035 0.00034 0.85158 A38 0.86020 0.00000 0.00000 -0.00009 -0.00009 0.86011 A39 0.75933 0.00005 0.00000 0.00051 0.00051 0.75984 A40 0.75944 0.00004 0.00000 0.00067 0.00067 0.76010 A41 0.85114 -0.00003 0.00000 0.00025 0.00025 0.85140 A42 1.53002 -0.00017 0.00000 -0.00208 -0.00208 1.52794 A43 1.43608 -0.00012 0.00000 -0.00101 -0.00101 1.43507 A44 2.21672 0.00018 0.00000 0.00256 0.00256 2.21929 A45 0.85983 0.00000 0.00000 0.00011 0.00011 0.85994 A46 1.49752 -0.00015 0.00000 -0.00117 -0.00117 1.49635 A47 2.14184 -0.00009 0.00000 -0.00059 -0.00059 2.14125 A48 2.29569 -0.00019 0.00000 -0.00165 -0.00165 2.29404 A49 1.45569 0.00023 0.00000 0.00223 0.00223 1.45792 A50 1.98638 0.00002 0.00000 -0.00015 -0.00015 1.98623 A51 2.07500 -0.00007 0.00000 0.00030 0.00030 2.07530 A52 2.07437 0.00012 0.00000 -0.00001 -0.00001 2.07436 A53 0.93800 -0.00012 0.00000 -0.00075 -0.00075 0.93724 A54 1.68412 -0.00021 0.00000 -0.00195 -0.00195 1.68216 A55 1.90854 0.00007 0.00000 0.00071 0.00071 1.90926 A56 1.03985 -0.00008 0.00000 -0.00048 -0.00048 1.03937 A57 1.87186 -0.00017 0.00000 -0.00194 -0.00194 1.86992 A58 1.51391 0.00009 0.00000 0.00079 0.00079 1.51470 A59 1.68596 -0.00020 0.00000 -0.00222 -0.00222 1.68374 A60 1.90565 0.00007 0.00000 0.00074 0.00074 1.90639 A61 2.10752 -0.00025 0.00000 -0.00157 -0.00158 2.10595 A62 2.06124 0.00011 0.00000 0.00046 0.00046 2.06170 A63 2.06201 0.00008 0.00000 0.00012 0.00012 2.06213 A64 0.85129 0.00002 0.00000 0.00034 0.00034 0.85164 A65 0.86024 0.00000 0.00000 -0.00010 -0.00010 0.86014 A66 1.45737 0.00019 0.00000 0.00195 0.00195 1.45932 A67 2.29983 -0.00021 0.00000 -0.00274 -0.00274 2.29709 A68 1.46281 -0.00003 0.00000 0.00026 0.00026 1.46307 A69 0.75936 0.00005 0.00000 0.00050 0.00050 0.75986 A70 2.21429 0.00020 0.00000 0.00268 0.00268 2.21697 A71 1.52970 -0.00023 0.00000 -0.00285 -0.00285 1.52685 A72 1.44073 -0.00007 0.00000 -0.00073 -0.00073 1.44000 A73 1.57211 0.00009 0.00000 0.00195 0.00195 1.57406 A74 1.50444 -0.00018 0.00000 -0.00231 -0.00231 1.50213 A75 2.14312 -0.00003 0.00000 -0.00017 -0.00017 2.14294 A76 2.07483 -0.00003 0.00000 0.00059 0.00059 2.07542 A77 2.07316 0.00008 0.00000 0.00012 0.00011 2.07327 A78 1.98704 -0.00001 0.00000 -0.00042 -0.00042 1.98662 D1 -3.11264 0.00024 0.00000 0.00314 0.00314 -3.10950 D2 -0.31920 0.00008 0.00000 -0.00015 -0.00015 -0.31935 D3 -2.34190 0.00009 0.00000 0.00030 0.00029 -2.34161 D4 0.62027 0.00012 0.00000 0.00275 0.00274 0.62301 D5 -2.86948 -0.00004 0.00000 -0.00054 -0.00054 -2.87002 D6 1.39100 -0.00003 0.00000 -0.00010 -0.00010 1.39090 D7 -1.17691 0.00006 0.00000 0.00257 0.00256 -1.17435 D8 1.61653 -0.00010 0.00000 -0.00072 -0.00072 1.61580 D9 -0.40618 -0.00009 0.00000 -0.00028 -0.00028 -0.40646 D10 -0.76914 0.00014 0.00000 0.00278 0.00278 -0.76636 D11 2.02429 -0.00002 0.00000 -0.00051 -0.00051 2.02379 D12 0.00159 -0.00001 0.00000 -0.00006 -0.00006 0.00153 D13 2.54520 0.00007 0.00000 0.00125 0.00125 2.54645 D14 2.14629 0.00006 0.00000 0.00209 0.00209 2.14839 D15 -1.99192 0.00008 0.00000 0.00152 0.00152 -1.99040 D16 0.39586 0.00003 0.00000 -0.00073 -0.00073 0.39513 D17 -0.00305 0.00002 0.00000 0.00011 0.00011 -0.00293 D18 2.14192 0.00004 0.00000 -0.00045 -0.00045 2.14146 D19 3.10264 0.00001 0.00000 0.00007 0.00007 3.10271 D20 2.70373 0.00000 0.00000 0.00091 0.00091 2.70465 D21 -1.43448 0.00001 0.00000 0.00034 0.00034 -1.43414 D22 2.07611 -0.00007 0.00000 -0.00067 -0.00067 2.07544 D23 1.67720 -0.00007 0.00000 0.00017 0.00017 1.67738 D24 -2.46101 -0.00006 0.00000 -0.00040 -0.00040 -2.46141 D25 2.02358 0.00010 0.00000 0.00103 0.00103 2.02461 D26 3.11988 -0.00029 0.00000 -0.00468 -0.00468 3.11520 D27 -0.61335 -0.00020 0.00000 -0.00438 -0.00437 -0.61773 D28 0.76988 -0.00014 0.00000 -0.00291 -0.00291 0.76697 D29 1.18633 -0.00008 0.00000 -0.00329 -0.00329 1.18303 D30 1.62431 -0.00013 0.00000 -0.00310 -0.00310 1.62121 D31 0.32655 -0.00013 0.00000 -0.00144 -0.00144 0.32512 D32 2.87651 -0.00005 0.00000 -0.00113 -0.00114 2.87538 D33 -2.02344 0.00001 0.00000 0.00033 0.00033 -2.02311 D34 -1.60699 0.00007 0.00000 -0.00005 -0.00005 -1.60705 D35 -1.16901 0.00002 0.00000 0.00014 0.00014 -1.16887 D36 2.35183 -0.00016 0.00000 -0.00188 -0.00187 2.34995 D37 -1.38140 -0.00007 0.00000 -0.00157 -0.00157 -1.38297 D38 0.00183 -0.00001 0.00000 -0.00011 -0.00011 0.00173 D39 0.41828 0.00005 0.00000 -0.00049 -0.00049 0.41779 D40 0.85626 0.00000 0.00000 -0.00030 -0.00030 0.85597 D41 1.99595 -0.00010 0.00000 -0.00163 -0.00163 1.99432 D42 -1.73728 -0.00001 0.00000 -0.00133 -0.00133 -1.73860 D43 -0.35404 0.00004 0.00000 0.00014 0.00014 -0.35390 D44 0.06240 0.00010 0.00000 -0.00024 -0.00024 0.06216 D45 0.50038 0.00005 0.00000 -0.00005 -0.00005 0.50034 D46 2.70356 0.00000 0.00000 0.00096 0.00096 2.70452 D47 1.67712 -0.00007 0.00000 0.00020 0.00020 1.67732 D48 2.14638 0.00006 0.00000 0.00208 0.00208 2.14846 D49 -0.00352 0.00002 0.00000 0.00020 0.00020 -0.00332 D50 -1.43467 0.00002 0.00000 0.00039 0.00039 -1.43429 D51 -2.46111 -0.00005 0.00000 -0.00038 -0.00038 -2.46149 D52 -1.99185 0.00008 0.00000 0.00151 0.00151 -1.99035 D53 2.14143 0.00004 0.00000 -0.00037 -0.00037 2.14106 D54 3.10267 0.00000 0.00000 0.00008 0.00008 3.10275 D55 2.07623 -0.00006 0.00000 -0.00068 -0.00068 2.07554 D56 2.54549 0.00007 0.00000 0.00120 0.00120 2.54669 D57 0.39559 0.00003 0.00000 -0.00068 -0.00068 0.39491 D58 0.90668 -0.00005 0.00000 -0.00056 -0.00056 0.90611 D59 -2.69983 0.00001 0.00000 -0.00140 -0.00140 -2.70123 D60 -1.67378 0.00007 0.00000 -0.00080 -0.00080 -1.67458 D61 -0.00305 0.00002 0.00000 0.00012 0.00012 -0.00294 D62 -2.15621 -0.00003 0.00000 -0.00142 -0.00142 -2.15763 D63 2.09111 0.00008 0.00000 -0.00019 -0.00019 2.09092 D64 1.43921 -0.00004 0.00000 -0.00099 -0.00099 1.43822 D65 2.46526 0.00002 0.00000 -0.00039 -0.00039 2.46487 D66 -2.14720 -0.00003 0.00000 0.00053 0.00053 -2.14667 D67 1.98283 -0.00008 0.00000 -0.00101 -0.00101 1.98182 D68 -0.05304 0.00003 0.00000 0.00022 0.00022 -0.05281 D69 -3.09230 -0.00003 0.00000 -0.00083 -0.00083 -3.09314 D70 -2.06625 0.00003 0.00000 -0.00023 -0.00023 -2.06649 D71 -0.39552 -0.00001 0.00000 0.00068 0.00068 -0.39484 D72 -2.54869 -0.00006 0.00000 -0.00085 -0.00085 -2.54953 D73 1.69864 0.00004 0.00000 0.00038 0.00038 1.69902 D74 2.73228 -0.00002 0.00000 -0.00083 -0.00083 2.73145 D75 -2.52485 0.00004 0.00000 -0.00023 -0.00023 -2.52509 D76 -0.85412 -0.00001 0.00000 0.00068 0.00068 -0.85344 D77 -3.00729 -0.00006 0.00000 -0.00085 -0.00085 -3.00814 D78 1.24004 0.00005 0.00000 0.00038 0.00038 1.24042 D79 -0.39580 -0.00001 0.00000 0.00074 0.00074 -0.39507 D80 -0.85437 -0.00001 0.00000 0.00074 0.00074 -0.85364 D81 -0.00352 0.00002 0.00000 0.00020 0.00020 -0.00332 D82 -2.14748 -0.00003 0.00000 0.00051 0.00051 -2.14697 D83 -2.54889 -0.00006 0.00000 -0.00082 -0.00082 -2.54970 D84 -3.00746 -0.00006 0.00000 -0.00082 -0.00081 -3.00827 D85 -2.15661 -0.00003 0.00000 -0.00135 -0.00135 -2.15796 D86 1.98262 -0.00008 0.00000 -0.00104 -0.00104 1.98158 D87 1.69840 0.00004 0.00000 0.00040 0.00040 1.69881 D88 1.23983 0.00005 0.00000 0.00040 0.00040 1.24024 D89 2.09068 0.00008 0.00000 -0.00013 -0.00013 2.09055 D90 -0.05328 0.00003 0.00000 0.00017 0.00017 -0.05310 D91 -3.09252 -0.00002 0.00000 -0.00079 -0.00079 -3.09331 D92 2.73210 -0.00002 0.00000 -0.00079 -0.00079 2.73131 D93 -2.70024 0.00001 0.00000 -0.00132 -0.00132 -2.70156 D94 1.43899 -0.00004 0.00000 -0.00102 -0.00102 1.43797 D95 -2.06647 0.00003 0.00000 -0.00018 -0.00018 -2.06665 D96 -2.52504 0.00004 0.00000 -0.00018 -0.00018 -2.52522 D97 -1.67419 0.00007 0.00000 -0.00072 -0.00072 -1.67490 D98 2.46504 0.00002 0.00000 -0.00041 -0.00041 2.46463 D99 -0.40582 -0.00008 0.00000 -0.00033 -0.00033 -0.40615 D100 -1.17618 0.00006 0.00000 0.00245 0.00244 -1.17373 D101 1.61701 -0.00009 0.00000 -0.00071 -0.00071 1.61630 D102 0.00183 -0.00001 0.00000 -0.00011 -0.00011 0.00173 D103 -0.76853 0.00013 0.00000 0.00267 0.00267 -0.76586 D104 2.02466 -0.00002 0.00000 -0.00048 -0.00048 2.02417 D105 -2.34233 0.00010 0.00000 0.00030 0.00029 -2.34203 D106 -3.11269 0.00024 0.00000 0.00307 0.00307 -3.10962 D107 -0.31950 0.00009 0.00000 -0.00008 -0.00008 -0.31959 D108 1.39014 -0.00003 0.00000 0.00009 0.00009 1.39024 D109 0.61979 0.00012 0.00000 0.00286 0.00286 0.62265 D110 -2.87021 -0.00003 0.00000 -0.00029 -0.00029 -2.87050 D111 0.00159 -0.00001 0.00000 -0.00006 -0.00006 0.00153 D112 0.41806 0.00005 0.00000 -0.00044 -0.00044 0.41762 D113 0.85605 0.00000 0.00000 -0.00026 -0.00026 0.85579 D114 2.35178 -0.00016 0.00000 -0.00184 -0.00184 2.34994 D115 -1.38177 -0.00007 0.00000 -0.00147 -0.00147 -1.38324 D116 -0.35427 0.00004 0.00000 0.00019 0.00019 -0.35408 D117 0.06220 0.00011 0.00000 -0.00019 -0.00019 0.06201 D118 0.50019 0.00005 0.00000 -0.00001 -0.00001 0.50018 D119 1.99592 -0.00010 0.00000 -0.00159 -0.00159 1.99433 D120 -1.73763 -0.00001 0.00000 -0.00121 -0.00122 -1.73885 D121 0.76922 -0.00014 0.00000 -0.00278 -0.00278 0.76645 D122 1.18570 -0.00008 0.00000 -0.00316 -0.00316 1.18254 D123 1.62369 -0.00013 0.00000 -0.00298 -0.00298 1.62071 D124 3.11942 -0.00028 0.00000 -0.00456 -0.00456 3.11486 D125 -0.61413 -0.00019 0.00000 -0.00419 -0.00419 -0.61832 D126 -2.02381 0.00001 0.00000 0.00031 0.00031 -2.02350 D127 -1.60733 0.00007 0.00000 -0.00007 -0.00007 -1.60741 D128 -1.16934 0.00002 0.00000 0.00011 0.00011 -1.16924 D129 0.32638 -0.00014 0.00000 -0.00147 -0.00147 0.32491 D130 2.87601 -0.00005 0.00000 -0.00110 -0.00110 2.87492 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.005297 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-1.650779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982572 1.207081 0.231348 2 1 0 1.300366 2.123938 -0.233191 3 1 0 0.857432 1.280955 1.295801 4 6 0 1.400915 -0.001136 -0.312093 5 6 0 0.981599 -1.207190 0.235369 6 1 0 1.766183 -0.002777 -1.324112 7 1 0 1.302837 -2.126071 -0.222745 8 1 0 0.851964 -1.274974 1.299614 9 6 0 -0.982674 1.206993 -0.231252 10 1 0 -1.300833 2.123817 0.233080 11 1 0 -0.856648 1.280995 -1.295596 12 6 0 -1.401175 -0.001316 0.311874 13 6 0 -0.981486 -1.207328 -0.235462 14 1 0 -1.766834 -0.003020 1.323752 15 1 0 -1.302671 -2.126218 0.222683 16 1 0 -0.851843 -1.275204 -1.299698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075833 0.000000 3 H 1.074326 1.801285 0.000000 4 C 1.389290 2.128914 2.127076 0.000000 5 C 2.414274 3.378990 2.707544 1.389283 0.000000 6 H 2.120674 2.435161 3.055771 1.075921 2.120888 7 H 3.379153 4.250023 3.756620 2.129074 1.075828 8 H 2.705337 3.755417 2.555938 2.126408 1.074251 9 C 2.018958 2.460297 2.392352 2.673501 3.147122 10 H 2.460558 2.642658 2.549097 3.480241 4.037958 11 H 2.391600 2.547933 3.106993 2.776280 3.451676 12 C 2.673753 3.480248 2.777343 2.870722 2.671628 13 C 3.147190 4.037844 3.452236 2.671443 2.018758 14 H 3.196392 4.044223 2.921668 3.565197 3.191940 15 H 4.041447 5.004742 4.174500 3.480135 2.462247 16 H 3.445420 4.162163 4.023951 2.770114 2.392189 6 7 8 9 10 6 H 0.000000 7 H 2.436406 0.000000 8 H 3.055850 1.801452 0.000000 9 C 3.195951 4.041404 3.445229 0.000000 10 H 4.043988 5.004840 4.162188 1.075823 0.000000 11 H 2.920296 4.174025 4.023362 1.074330 1.801249 12 C 3.564914 3.480242 2.770283 1.389295 2.128959 13 C 3.191518 2.462191 2.392190 2.414324 3.379059 14 H 4.415132 4.040034 2.911451 2.120631 2.435192 15 H 4.039733 2.643308 2.554769 3.379164 4.250048 16 H 2.910967 2.554692 3.107954 2.705548 3.755575 11 12 13 14 15 11 H 0.000000 12 C 2.127155 0.000000 13 C 2.707622 1.389309 0.000000 14 H 3.055833 1.075921 2.120914 0.000000 15 H 3.756755 2.129053 1.075832 2.436344 0.000000 16 H 2.556207 2.126434 1.074250 3.055839 1.801420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977540 -1.206896 0.254463 2 1 0 -1.306711 -2.123557 -0.202479 3 1 0 -0.827362 -1.280887 1.315665 4 6 0 -1.407920 0.001575 -0.278918 5 6 0 -0.975139 1.207373 0.258539 6 1 0 -1.796961 0.003464 -1.282037 7 1 0 -1.306588 2.126453 -0.191840 8 1 0 -0.820395 1.275038 1.319431 9 6 0 0.976245 -1.207870 -0.254373 10 1 0 1.304764 -2.124890 0.202294 11 1 0 0.825104 -1.281754 -1.315449 12 6 0 1.408110 0.000183 0.278769 13 6 0 0.976292 1.206451 -0.258475 14 1 0 1.797541 0.001640 1.281739 15 1 0 1.308702 2.125143 0.191995 16 1 0 0.821614 1.274447 -1.319354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857413 4.0446285 2.4747618 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8306504609 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) = -231.619294247 A.U. after 10 cycles Convg = 0.4897D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191840 -0.000561276 0.000161923 2 1 -0.000359456 0.000197073 -0.000153383 3 1 -0.000065714 0.000020436 -0.000049558 4 6 0.001173963 0.000139371 -0.000112728 5 6 0.000184379 0.000600664 0.000155374 6 1 0.000143557 -0.000038015 0.000068263 7 1 -0.000537438 -0.000214607 -0.000226607 8 1 0.000044034 -0.000143947 0.000011926 9 6 -0.000163139 -0.000560502 -0.000188465 10 1 0.000365805 0.000199154 0.000167715 11 1 0.000010261 0.000013257 0.000047720 12 6 -0.001133114 0.000142009 0.000132083 13 6 -0.000211727 0.000603744 -0.000158566 14 1 -0.000145834 -0.000041080 -0.000069574 15 1 0.000536237 -0.000214906 0.000225162 16 1 -0.000033653 -0.000141376 -0.000011285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173963 RMS 0.000341925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201038 RMS 0.000078469 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02219 0.01285 0.01473 0.01936 0.02003 Eigenvalues --- 0.02500 0.03235 0.03353 0.03856 0.03962 Eigenvalues --- 0.04016 0.04189 0.04308 0.04970 0.05013 Eigenvalues --- 0.05138 0.05408 0.05520 0.06029 0.06227 Eigenvalues --- 0.06285 0.06356 0.07254 0.07525 0.07996 Eigenvalues --- 0.10154 0.10521 0.12048 0.24956 0.25264 Eigenvalues --- 0.25665 0.27210 0.27227 0.28065 0.28288 Eigenvalues --- 0.28495 0.31422 0.33573 0.34372 0.35017 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R4 R19 R5 R8 R20 1 -0.32012 0.31441 -0.23618 -0.23577 0.23433 R22 R23 R21 R6 R9 1 0.23424 0.17503 0.17486 -0.15807 -0.15475 RFO step: Lambda0=5.508161015D-08 Lambda=-4.83131085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199989 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00011 0.00000 0.00035 0.00036 2.03339 R2 2.03018 -0.00003 0.00000 -0.00030 -0.00029 2.02989 R3 2.62538 -0.00011 0.00000 0.00030 0.00030 2.62568 R4 3.81528 0.00009 0.00000 -0.00185 -0.00185 3.81342 R5 4.64978 -0.00003 0.00000 -0.00736 -0.00737 4.64241 R6 4.51947 -0.00004 0.00000 -0.00470 -0.00471 4.51476 R7 5.05266 0.00016 0.00000 0.00539 0.00540 5.05806 R8 4.64929 -0.00003 0.00000 -0.00734 -0.00735 4.64194 R9 4.52089 -0.00005 0.00000 -0.00573 -0.00574 4.51515 R10 5.24842 0.00003 0.00000 0.00082 0.00082 5.24924 R11 2.62537 -0.00005 0.00000 0.00038 0.00038 2.62575 R12 2.03320 -0.00002 0.00000 -0.00012 -0.00012 2.03307 R13 5.05218 0.00017 0.00000 0.00572 0.00573 5.05791 R14 5.24641 0.00004 0.00000 0.00221 0.00222 5.24863 R15 5.04830 0.00019 0.00000 0.00733 0.00734 5.05563 R16 2.03302 0.00011 0.00000 0.00029 0.00030 2.03332 R17 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R18 5.04864 0.00018 0.00000 0.00717 0.00717 5.05582 R19 3.81490 0.00007 0.00000 -0.00021 -0.00021 3.81469 R20 4.65297 -0.00009 0.00000 -0.00916 -0.00917 4.64380 R21 4.52058 0.00002 0.00000 -0.00118 -0.00118 4.51940 R22 4.65287 -0.00009 0.00000 -0.00917 -0.00918 4.64368 R23 4.52058 0.00002 0.00000 -0.00103 -0.00103 4.51956 R24 2.03301 0.00011 0.00000 0.00037 0.00037 2.03339 R25 2.03019 -0.00004 0.00000 -0.00029 -0.00028 2.02991 R26 2.62539 -0.00010 0.00000 0.00030 0.00030 2.62569 R27 2.62541 -0.00005 0.00000 0.00035 0.00035 2.62576 R28 2.03320 -0.00002 0.00000 -0.00013 -0.00013 2.03307 R29 2.03303 0.00011 0.00000 0.00029 0.00029 2.03332 R30 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 A1 1.98628 -0.00001 0.00000 -0.00004 -0.00005 1.98623 A2 2.07522 -0.00004 0.00000 0.00083 0.00084 2.07606 A3 1.52770 -0.00013 0.00000 -0.00511 -0.00511 1.52259 A4 1.49587 -0.00010 0.00000 -0.00295 -0.00295 1.49292 A5 2.29364 -0.00016 0.00000 -0.00450 -0.00451 2.28913 A6 2.07424 0.00011 0.00000 0.00030 0.00029 2.07453 A7 1.43598 -0.00010 0.00000 -0.00217 -0.00217 1.43380 A8 2.14229 -0.00008 0.00000 -0.00172 -0.00172 2.14057 A9 2.21897 0.00012 0.00000 0.00488 0.00489 2.22386 A10 1.45775 0.00017 0.00000 0.00455 0.00456 1.46231 A11 0.76015 0.00002 0.00000 0.00108 0.00108 0.76123 A12 0.85133 -0.00003 0.00000 0.00027 0.00027 0.85160 A13 0.86002 -0.00002 0.00000 -0.00027 -0.00027 0.85975 A14 2.10591 -0.00018 0.00000 -0.00311 -0.00312 2.10279 A15 2.06177 0.00008 0.00000 0.00097 0.00097 2.06274 A16 1.68394 -0.00016 0.00000 -0.00459 -0.00459 1.67935 A17 2.06213 0.00006 0.00000 0.00038 0.00039 2.06251 A18 1.68231 -0.00016 0.00000 -0.00388 -0.00388 1.67843 A19 1.87033 -0.00013 0.00000 -0.00415 -0.00415 1.86618 A20 1.90902 0.00005 0.00000 0.00145 0.00145 1.91047 A21 1.51432 0.00006 0.00000 0.00175 0.00176 1.51608 A22 1.90610 0.00005 0.00000 0.00187 0.00187 1.90797 A23 0.93734 -0.00012 0.00000 -0.00209 -0.00209 0.93525 A24 1.03967 -0.00009 0.00000 -0.00172 -0.00173 1.03795 A25 2.07550 -0.00002 0.00000 0.00125 0.00127 2.07676 A26 2.07326 0.00007 0.00000 0.00048 0.00047 2.07373 A27 1.45921 0.00015 0.00000 0.00390 0.00390 1.46311 A28 2.21680 0.00013 0.00000 0.00525 0.00525 2.22205 A29 1.57393 0.00006 0.00000 0.00404 0.00405 1.57798 A30 1.98668 0.00000 0.00000 -0.00057 -0.00058 1.98610 A31 2.29698 -0.00018 0.00000 -0.00680 -0.00680 2.29018 A32 1.52680 -0.00016 0.00000 -0.00632 -0.00632 1.52049 A33 1.50206 -0.00013 0.00000 -0.00569 -0.00569 1.49637 A34 1.46307 -0.00002 0.00000 0.00090 0.00090 1.46397 A35 1.44002 -0.00006 0.00000 -0.00169 -0.00169 1.43833 A36 2.14295 -0.00003 0.00000 -0.00054 -0.00054 2.14240 A37 0.85158 -0.00001 0.00000 0.00035 0.00035 0.85193 A38 0.86011 -0.00001 0.00000 -0.00059 -0.00059 0.85952 A39 0.75984 0.00003 0.00000 0.00088 0.00087 0.76071 A40 0.76010 0.00002 0.00000 0.00115 0.00115 0.76126 A41 0.85140 -0.00003 0.00000 0.00025 0.00025 0.85165 A42 1.52794 -0.00013 0.00000 -0.00512 -0.00513 1.52281 A43 1.43507 -0.00008 0.00000 -0.00155 -0.00155 1.43352 A44 2.21929 0.00012 0.00000 0.00471 0.00471 2.22400 A45 0.85994 -0.00001 0.00000 -0.00020 -0.00021 0.85973 A46 1.49635 -0.00011 0.00000 -0.00312 -0.00311 1.49324 A47 2.14125 -0.00006 0.00000 -0.00098 -0.00098 2.14027 A48 2.29404 -0.00016 0.00000 -0.00459 -0.00460 2.28944 A49 1.45792 0.00016 0.00000 0.00443 0.00444 1.46236 A50 1.98623 0.00001 0.00000 -0.00005 -0.00006 1.98617 A51 2.07530 -0.00004 0.00000 0.00074 0.00075 2.07605 A52 2.07436 0.00008 0.00000 0.00018 0.00017 2.07453 A53 0.93724 -0.00012 0.00000 -0.00202 -0.00203 0.93521 A54 1.68216 -0.00016 0.00000 -0.00381 -0.00381 1.67835 A55 1.90926 0.00005 0.00000 0.00152 0.00152 1.91078 A56 1.03937 -0.00008 0.00000 -0.00150 -0.00151 1.03786 A57 1.86992 -0.00012 0.00000 -0.00388 -0.00389 1.86603 A58 1.51470 0.00006 0.00000 0.00173 0.00174 1.51643 A59 1.68374 -0.00015 0.00000 -0.00445 -0.00445 1.67929 A60 1.90639 0.00005 0.00000 0.00185 0.00186 1.90824 A61 2.10595 -0.00018 0.00000 -0.00315 -0.00316 2.10279 A62 2.06170 0.00008 0.00000 0.00111 0.00111 2.06281 A63 2.06213 0.00006 0.00000 0.00038 0.00038 2.06251 A64 0.85164 -0.00001 0.00000 0.00033 0.00033 0.85196 A65 0.86014 -0.00002 0.00000 -0.00061 -0.00062 0.85952 A66 1.45932 0.00015 0.00000 0.00385 0.00385 1.46317 A67 2.29709 -0.00018 0.00000 -0.00681 -0.00681 2.29028 A68 1.46307 -0.00002 0.00000 0.00082 0.00081 1.46389 A69 0.75986 0.00003 0.00000 0.00086 0.00085 0.76072 A70 2.21697 0.00013 0.00000 0.00518 0.00519 2.22216 A71 1.52685 -0.00016 0.00000 -0.00631 -0.00631 1.52054 A72 1.44000 -0.00006 0.00000 -0.00177 -0.00177 1.43823 A73 1.57406 0.00006 0.00000 0.00400 0.00401 1.57807 A74 1.50213 -0.00013 0.00000 -0.00567 -0.00568 1.49646 A75 2.14294 -0.00003 0.00000 -0.00065 -0.00065 2.14229 A76 2.07542 -0.00002 0.00000 0.00129 0.00130 2.07672 A77 2.07327 0.00007 0.00000 0.00049 0.00048 2.07375 A78 1.98662 0.00000 0.00000 -0.00053 -0.00054 1.98608 D1 -3.10950 0.00017 0.00000 0.00694 0.00693 -3.10257 D2 -0.31935 0.00008 0.00000 0.00147 0.00147 -0.31788 D3 -2.34161 0.00009 0.00000 0.00184 0.00184 -2.33977 D4 0.62301 0.00008 0.00000 0.00498 0.00497 0.62799 D5 -2.87002 -0.00001 0.00000 -0.00049 -0.00048 -2.87051 D6 1.39090 0.00000 0.00000 -0.00012 -0.00011 1.39079 D7 -1.17435 0.00003 0.00000 0.00426 0.00425 -1.17009 D8 1.61580 -0.00006 0.00000 -0.00121 -0.00121 1.61460 D9 -0.40646 -0.00005 0.00000 -0.00084 -0.00084 -0.40729 D10 -0.76636 0.00008 0.00000 0.00484 0.00483 -0.76153 D11 2.02379 -0.00002 0.00000 -0.00063 -0.00063 2.02316 D12 0.00153 -0.00001 0.00000 -0.00026 -0.00026 0.00127 D13 2.54645 0.00005 0.00000 0.00240 0.00239 2.54884 D14 2.14839 0.00004 0.00000 0.00413 0.00413 2.15251 D15 -1.99040 0.00005 0.00000 0.00324 0.00323 -1.98717 D16 0.39513 0.00002 0.00000 -0.00124 -0.00124 0.39389 D17 -0.00293 0.00001 0.00000 0.00050 0.00050 -0.00244 D18 2.14146 0.00002 0.00000 -0.00040 -0.00040 2.14106 D19 3.10271 0.00001 0.00000 -0.00003 -0.00003 3.10269 D20 2.70465 0.00000 0.00000 0.00171 0.00171 2.70636 D21 -1.43414 0.00001 0.00000 0.00081 0.00081 -1.43333 D22 2.07544 -0.00004 0.00000 -0.00156 -0.00156 2.07389 D23 1.67738 -0.00006 0.00000 0.00018 0.00018 1.67756 D24 -2.46141 -0.00004 0.00000 -0.00072 -0.00072 -2.46213 D25 2.02461 0.00006 0.00000 0.00233 0.00233 2.02694 D26 3.11520 -0.00020 0.00000 -0.01023 -0.01022 3.10498 D27 -0.61773 -0.00013 0.00000 -0.00831 -0.00831 -0.62604 D28 0.76697 -0.00008 0.00000 -0.00511 -0.00510 0.76187 D29 1.18303 -0.00005 0.00000 -0.00644 -0.00644 1.17659 D30 1.62121 -0.00009 0.00000 -0.00592 -0.00590 1.61531 D31 0.32512 -0.00011 0.00000 -0.00488 -0.00487 0.32025 D32 2.87538 -0.00004 0.00000 -0.00296 -0.00296 2.87241 D33 -2.02311 0.00001 0.00000 0.00025 0.00025 -2.02286 D34 -1.60705 0.00004 0.00000 -0.00109 -0.00110 -1.60814 D35 -1.16887 0.00000 0.00000 -0.00056 -0.00056 -1.16943 D36 2.34995 -0.00013 0.00000 -0.00551 -0.00551 2.34444 D37 -1.38297 -0.00006 0.00000 -0.00360 -0.00360 -1.38657 D38 0.00173 -0.00001 0.00000 -0.00039 -0.00039 0.00134 D39 0.41779 0.00002 0.00000 -0.00173 -0.00173 0.41606 D40 0.85597 -0.00002 0.00000 -0.00120 -0.00120 0.85477 D41 1.99432 -0.00009 0.00000 -0.00501 -0.00500 1.98932 D42 -1.73860 -0.00002 0.00000 -0.00309 -0.00309 -1.74170 D43 -0.35390 0.00003 0.00000 0.00012 0.00011 -0.35379 D44 0.06216 0.00006 0.00000 -0.00122 -0.00123 0.06093 D45 0.50034 0.00002 0.00000 -0.00069 -0.00069 0.49964 D46 2.70452 0.00000 0.00000 0.00183 0.00183 2.70635 D47 1.67732 -0.00005 0.00000 0.00022 0.00022 1.67754 D48 2.14846 0.00004 0.00000 0.00410 0.00409 2.15255 D49 -0.00332 0.00001 0.00000 0.00075 0.00075 -0.00257 D50 -1.43429 0.00001 0.00000 0.00088 0.00088 -1.43340 D51 -2.46149 -0.00004 0.00000 -0.00073 -0.00073 -2.46222 D52 -1.99035 0.00005 0.00000 0.00315 0.00314 -1.98721 D53 2.14106 0.00002 0.00000 -0.00020 -0.00020 2.14086 D54 3.10275 0.00001 0.00000 -0.00001 -0.00001 3.10274 D55 2.07554 -0.00004 0.00000 -0.00162 -0.00162 2.07392 D56 2.54669 0.00005 0.00000 0.00226 0.00225 2.54894 D57 0.39491 0.00002 0.00000 -0.00109 -0.00109 0.39382 D58 0.90611 -0.00003 0.00000 -0.00123 -0.00123 0.90488 D59 -2.70123 0.00000 0.00000 -0.00295 -0.00296 -2.70419 D60 -1.67458 0.00005 0.00000 -0.00159 -0.00160 -1.67618 D61 -0.00294 0.00001 0.00000 0.00050 0.00050 -0.00244 D62 -2.15763 -0.00002 0.00000 -0.00205 -0.00205 -2.15968 D63 2.09092 0.00006 0.00000 0.00012 0.00011 2.09103 D64 1.43822 -0.00003 0.00000 -0.00247 -0.00247 1.43575 D65 2.46487 0.00002 0.00000 -0.00111 -0.00111 2.46376 D66 -2.14667 -0.00002 0.00000 0.00098 0.00098 -2.14569 D67 1.98182 -0.00005 0.00000 -0.00157 -0.00156 1.98026 D68 -0.05281 0.00003 0.00000 0.00060 0.00060 -0.05221 D69 -3.09314 -0.00003 0.00000 -0.00238 -0.00238 -3.09552 D70 -2.06649 0.00002 0.00000 -0.00102 -0.00102 -2.06751 D71 -0.39484 -0.00002 0.00000 0.00107 0.00107 -0.39377 D72 -2.54953 -0.00005 0.00000 -0.00148 -0.00147 -2.55101 D73 1.69902 0.00003 0.00000 0.00069 0.00069 1.69970 D74 2.73145 -0.00004 0.00000 -0.00248 -0.00248 2.72897 D75 -2.52509 0.00002 0.00000 -0.00112 -0.00112 -2.52620 D76 -0.85344 -0.00003 0.00000 0.00098 0.00098 -0.85247 D77 -3.00814 -0.00006 0.00000 -0.00157 -0.00157 -3.00970 D78 1.24042 0.00002 0.00000 0.00059 0.00059 1.24101 D79 -0.39507 -0.00002 0.00000 0.00122 0.00122 -0.39385 D80 -0.85364 -0.00002 0.00000 0.00111 0.00111 -0.85253 D81 -0.00332 0.00001 0.00000 0.00075 0.00075 -0.00257 D82 -2.14697 -0.00002 0.00000 0.00101 0.00102 -2.14596 D83 -2.54970 -0.00005 0.00000 -0.00134 -0.00133 -2.55103 D84 -3.00827 -0.00006 0.00000 -0.00145 -0.00144 -3.00971 D85 -2.15796 -0.00002 0.00000 -0.00180 -0.00180 -2.15976 D86 1.98158 -0.00005 0.00000 -0.00154 -0.00154 1.98004 D87 1.69881 0.00003 0.00000 0.00080 0.00080 1.69961 D88 1.24024 0.00002 0.00000 0.00069 0.00069 1.24092 D89 2.09055 0.00006 0.00000 0.00033 0.00033 2.09088 D90 -0.05310 0.00003 0.00000 0.00059 0.00059 -0.05251 D91 -3.09331 -0.00003 0.00000 -0.00224 -0.00224 -3.09555 D92 2.73131 -0.00004 0.00000 -0.00235 -0.00236 2.72895 D93 -2.70156 0.00000 0.00000 -0.00271 -0.00272 -2.70428 D94 1.43797 -0.00003 0.00000 -0.00245 -0.00245 1.43552 D95 -2.06665 0.00003 0.00000 -0.00088 -0.00088 -2.06753 D96 -2.52522 0.00002 0.00000 -0.00099 -0.00099 -2.52621 D97 -1.67490 0.00005 0.00000 -0.00134 -0.00135 -1.67625 D98 2.46463 0.00002 0.00000 -0.00108 -0.00108 2.46355 D99 -0.40615 -0.00005 0.00000 -0.00102 -0.00102 -0.40717 D100 -1.17373 0.00003 0.00000 0.00389 0.00388 -1.16985 D101 1.61630 -0.00006 0.00000 -0.00126 -0.00126 1.61504 D102 0.00173 -0.00001 0.00000 -0.00039 -0.00039 0.00134 D103 -0.76586 0.00007 0.00000 0.00452 0.00452 -0.76134 D104 2.02417 -0.00002 0.00000 -0.00063 -0.00063 2.02354 D105 -2.34203 0.00009 0.00000 0.00193 0.00192 -2.34011 D106 -3.10962 0.00017 0.00000 0.00684 0.00683 -3.10279 D107 -0.31959 0.00008 0.00000 0.00169 0.00168 -0.31790 D108 1.39024 0.00000 0.00000 0.00036 0.00036 1.39060 D109 0.62265 0.00008 0.00000 0.00528 0.00527 0.62792 D110 -2.87050 -0.00001 0.00000 0.00012 0.00012 -2.87038 D111 0.00153 -0.00001 0.00000 -0.00026 -0.00026 0.00127 D112 0.41762 0.00002 0.00000 -0.00162 -0.00162 0.41600 D113 0.85579 -0.00002 0.00000 -0.00109 -0.00109 0.85470 D114 2.34994 -0.00013 0.00000 -0.00541 -0.00541 2.34453 D115 -1.38324 -0.00005 0.00000 -0.00333 -0.00333 -1.38658 D116 -0.35408 0.00003 0.00000 0.00024 0.00024 -0.35384 D117 0.06201 0.00006 0.00000 -0.00112 -0.00112 0.06089 D118 0.50018 0.00002 0.00000 -0.00059 -0.00059 0.49959 D119 1.99433 -0.00009 0.00000 -0.00491 -0.00491 1.98942 D120 -1.73885 -0.00001 0.00000 -0.00283 -0.00284 -1.74169 D121 0.76645 -0.00007 0.00000 -0.00477 -0.00476 0.76169 D122 1.18254 -0.00004 0.00000 -0.00613 -0.00612 1.17642 D123 1.62071 -0.00008 0.00000 -0.00560 -0.00559 1.61512 D124 3.11486 -0.00020 0.00000 -0.00992 -0.00991 3.10495 D125 -0.61832 -0.00012 0.00000 -0.00784 -0.00783 -0.62616 D126 -2.02350 0.00001 0.00000 0.00025 0.00025 -2.02326 D127 -1.60741 0.00004 0.00000 -0.00111 -0.00112 -1.60852 D128 -1.16924 0.00000 0.00000 -0.00059 -0.00059 -1.16982 D129 0.32491 -0.00011 0.00000 -0.00491 -0.00490 0.32001 D130 2.87492 -0.00004 0.00000 -0.00283 -0.00283 2.87209 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.011418 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-2.418309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982205 1.206237 0.230832 2 1 0 1.295948 2.124726 -0.233671 3 1 0 0.855029 1.279930 1.294900 4 6 0 1.405316 -0.000748 -0.312066 5 6 0 0.981864 -1.206199 0.234052 6 1 0 1.771956 -0.002268 -1.323520 7 1 0 1.296795 -2.126407 -0.226143 8 1 0 0.853155 -1.275678 1.298285 9 6 0 -0.982261 1.206190 -0.230802 10 1 0 -1.296327 2.124634 0.233576 11 1 0 -0.854834 1.279922 -1.294845 12 6 0 -1.405386 -0.000853 0.311966 13 6 0 -0.981742 -1.206254 -0.234133 14 1 0 -1.772393 -0.002481 1.323285 15 1 0 -1.296688 -2.126484 0.226010 16 1 0 -0.852933 -1.275724 -1.298354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076021 0.000000 3 H 1.074171 1.801283 0.000000 4 C 1.389450 2.129729 2.127273 0.000000 5 C 2.412437 3.378235 2.705979 1.389485 0.000000 6 H 2.121367 2.436895 3.056290 1.075856 2.121255 7 H 3.378506 4.251140 3.756575 2.130161 1.075985 8 H 2.704812 3.755756 2.555611 2.126866 1.074237 9 C 2.017977 2.456410 2.389317 2.676532 3.145393 10 H 2.456658 2.634048 2.543278 3.480495 4.035418 11 H 2.389107 2.542764 3.103290 2.777453 3.448446 12 C 2.676609 3.480375 2.777776 2.879142 2.675423 13 C 3.145376 4.035257 3.448591 2.675325 2.018650 14 H 3.200353 4.045224 2.923821 3.573823 3.197076 15 H 4.037376 5.000586 4.168461 3.479814 2.457395 16 H 3.444745 4.161046 4.021625 2.774530 2.391565 6 7 8 9 10 6 H 0.000000 7 H 2.437618 0.000000 8 H 3.056081 1.801232 0.000000 9 C 3.200017 4.037365 3.444782 0.000000 10 H 4.045073 5.000697 4.161250 1.076022 0.000000 11 H 2.923159 4.168298 4.021522 1.074180 1.801256 12 C 3.573557 3.479845 2.774709 1.389455 2.129726 13 C 3.196748 2.457331 2.391646 2.412446 3.378243 14 H 4.423571 4.041250 2.918074 2.121410 2.436950 15 H 4.041029 2.632603 2.548621 3.378500 4.251125 16 H 2.917596 2.548456 3.106971 2.704864 3.755774 11 12 13 14 15 11 H 0.000000 12 C 2.127283 0.000000 13 C 2.705972 1.389492 0.000000 14 H 3.056318 1.075855 2.121261 0.000000 15 H 3.756573 2.130143 1.075986 2.437560 0.000000 16 H 2.555649 2.126882 1.074236 3.056067 1.801221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976103 -1.206519 0.255112 2 1 0 -1.301195 -2.125025 -0.201488 3 1 0 -0.822592 -1.280218 1.315700 4 6 0 -1.412624 0.000442 -0.277115 5 6 0 -0.975855 1.205916 0.258361 6 1 0 -1.804216 0.001950 -1.279173 7 1 0 -1.302159 2.126108 -0.193875 8 1 0 -0.820818 1.275390 1.319078 9 6 0 0.976320 -1.206325 -0.255061 10 1 0 1.301863 -2.124752 0.201377 11 1 0 0.822570 -1.280051 -1.315621 12 6 0 1.412679 0.000742 0.277074 13 6 0 0.975546 1.206119 -0.258340 14 1 0 1.804634 0.002382 1.278988 15 1 0 1.301733 2.126366 0.193871 16 1 0 0.820400 1.275595 -1.319041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912750 4.0370147 2.4727296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7949239329 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) = -231.619319560 A.U. after 10 cycles Convg = 0.8434D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215989 -0.000015755 0.000168528 2 1 -0.000106382 0.000043726 0.000004455 3 1 0.000080624 -0.000005592 0.000080294 4 6 -0.000254088 -0.000066183 -0.000068877 5 6 0.000264194 0.000125909 0.000108450 6 1 0.000086116 0.000012659 0.000025376 7 1 -0.000133839 -0.000033543 -0.000080079 8 1 -0.000035890 -0.000054683 0.000019870 9 6 -0.000226169 -0.000023671 -0.000180370 10 1 0.000121090 0.000045366 0.000004594 11 1 -0.000090988 -0.000008827 -0.000075680 12 6 0.000256319 -0.000072802 0.000063595 13 6 -0.000271329 0.000123483 -0.000106620 14 1 -0.000076861 0.000017949 -0.000023350 15 1 0.000135285 -0.000034935 0.000079636 16 1 0.000035931 -0.000053100 -0.000019822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271329 RMS 0.000115332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068560 RMS 0.000017938 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02214 0.00856 0.01472 0.01682 0.02010 Eigenvalues --- 0.02504 0.03254 0.03363 0.03864 0.03961 Eigenvalues --- 0.03990 0.04195 0.04306 0.04875 0.04978 Eigenvalues --- 0.05017 0.05410 0.05530 0.06025 0.06222 Eigenvalues --- 0.06253 0.06359 0.07265 0.07506 0.08006 Eigenvalues --- 0.10159 0.10528 0.12013 0.24981 0.25272 Eigenvalues --- 0.25684 0.27185 0.27271 0.28096 0.28269 Eigenvalues --- 0.28512 0.31437 0.33585 0.34351 0.35001 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R4 R19 R5 R8 R20 1 -0.32860 0.30603 -0.24220 -0.24181 0.22758 R22 R23 R21 R6 R9 1 0.22750 0.16852 0.16832 -0.16264 -0.15915 RFO step: Lambda0=6.113767305D-11 Lambda=-2.17945755D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031455 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 0.00001 0.00000 -0.00001 -0.00001 2.03338 R2 2.02989 0.00000 0.00000 0.00003 0.00003 2.02992 R3 2.62568 0.00001 0.00000 -0.00015 -0.00015 2.62553 R4 3.81342 0.00004 0.00000 0.00289 0.00289 3.81631 R5 4.64241 -0.00002 0.00000 0.00102 0.00102 4.64343 R6 4.51476 0.00007 0.00000 0.00267 0.00267 4.51743 R7 5.05806 0.00000 0.00000 0.00157 0.00157 5.05963 R8 4.64194 -0.00001 0.00000 0.00113 0.00113 4.64308 R9 4.51515 0.00007 0.00000 0.00254 0.00254 4.51770 R10 5.24924 0.00002 0.00000 0.00112 0.00112 5.25036 R11 2.62575 -0.00004 0.00000 -0.00018 -0.00018 2.62557 R12 2.03307 0.00001 0.00000 0.00001 0.00001 2.03308 R13 5.05791 0.00000 0.00000 0.00160 0.00160 5.05951 R14 5.24863 0.00002 0.00000 0.00131 0.00131 5.24994 R15 5.05563 -0.00002 0.00000 0.00195 0.00195 5.05758 R16 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 R17 2.03001 0.00002 0.00000 0.00001 0.00001 2.03003 R18 5.05582 -0.00002 0.00000 0.00191 0.00191 5.05773 R19 3.81469 0.00003 0.00000 0.00293 0.00293 3.81763 R20 4.64380 -0.00002 0.00000 0.00107 0.00107 4.64487 R21 4.51940 0.00002 0.00000 0.00209 0.00209 4.52149 R22 4.64368 -0.00002 0.00000 0.00107 0.00107 4.64475 R23 4.51956 0.00002 0.00000 0.00209 0.00209 4.52164 R24 2.03339 0.00002 0.00000 0.00000 0.00000 2.03338 R25 2.02991 0.00000 0.00000 0.00003 0.00003 2.02993 R26 2.62569 0.00001 0.00000 -0.00015 -0.00015 2.62554 R27 2.62576 -0.00004 0.00000 -0.00018 -0.00018 2.62558 R28 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R29 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R30 2.03001 0.00002 0.00000 0.00002 0.00002 2.03003 A1 1.98623 0.00000 0.00000 0.00022 0.00022 1.98644 A2 2.07606 0.00003 0.00000 0.00036 0.00036 2.07642 A3 1.52259 -0.00004 0.00000 -0.00093 -0.00093 1.52165 A4 1.49292 -0.00002 0.00000 -0.00055 -0.00055 1.49237 A5 2.28913 -0.00003 0.00000 -0.00105 -0.00105 2.28808 A6 2.07453 -0.00001 0.00000 0.00018 0.00018 2.07471 A7 1.43380 0.00002 0.00000 0.00010 0.00010 1.43390 A8 2.14057 0.00001 0.00000 -0.00030 -0.00030 2.14027 A9 2.22386 -0.00001 0.00000 -0.00042 -0.00042 2.22344 A10 1.46231 -0.00002 0.00000 -0.00006 -0.00006 1.46225 A11 0.76123 0.00000 0.00000 -0.00025 -0.00025 0.76098 A12 0.85160 0.00001 0.00000 -0.00019 -0.00019 0.85141 A13 0.85975 -0.00001 0.00000 -0.00035 -0.00035 0.85940 A14 2.10279 0.00001 0.00000 0.00013 0.00013 2.10291 A15 2.06274 0.00000 0.00000 0.00010 0.00010 2.06284 A16 1.67935 0.00001 0.00000 0.00005 0.00005 1.67940 A17 2.06251 0.00000 0.00000 0.00010 0.00010 2.06261 A18 1.67843 0.00001 0.00000 0.00019 0.00019 1.67862 A19 1.86618 0.00001 0.00000 0.00011 0.00011 1.86629 A20 1.91047 0.00000 0.00000 0.00005 0.00005 1.91052 A21 1.51608 0.00000 0.00000 0.00016 0.00016 1.51623 A22 1.90797 0.00000 0.00000 0.00033 0.00033 1.90830 A23 0.93525 0.00000 0.00000 -0.00038 -0.00038 0.93487 A24 1.03795 -0.00001 0.00000 -0.00038 -0.00038 1.03756 A25 2.07676 0.00001 0.00000 0.00028 0.00028 2.07704 A26 2.07373 0.00002 0.00000 0.00039 0.00039 2.07412 A27 1.46311 0.00000 0.00000 -0.00018 -0.00018 1.46293 A28 2.22205 0.00000 0.00000 -0.00026 -0.00026 2.22179 A29 1.57798 0.00000 0.00000 0.00007 0.00007 1.57805 A30 1.98610 -0.00001 0.00000 0.00018 0.00018 1.98628 A31 2.29018 -0.00004 0.00000 -0.00120 -0.00120 2.28898 A32 1.52049 -0.00003 0.00000 -0.00070 -0.00070 1.51979 A33 1.49637 -0.00004 0.00000 -0.00100 -0.00100 1.49537 A34 1.46397 0.00000 0.00000 0.00004 0.00004 1.46402 A35 1.43833 -0.00002 0.00000 -0.00051 -0.00051 1.43782 A36 2.14240 -0.00001 0.00000 -0.00058 -0.00058 2.14183 A37 0.85193 0.00000 0.00000 -0.00025 -0.00025 0.85168 A38 0.85952 0.00000 0.00000 -0.00031 -0.00031 0.85921 A39 0.76071 0.00001 0.00000 -0.00022 -0.00022 0.76050 A40 0.76126 0.00000 0.00000 -0.00025 -0.00025 0.76101 A41 0.85165 0.00001 0.00000 -0.00020 -0.00020 0.85145 A42 1.52281 -0.00005 0.00000 -0.00099 -0.00099 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0.00023 0.39404 D58 0.90488 -0.00001 0.00000 0.00001 0.00001 0.90489 D59 -2.70419 -0.00001 0.00000 -0.00003 -0.00003 -2.70422 D60 -1.67618 0.00000 0.00000 -0.00006 -0.00006 -1.67623 D61 -0.00244 0.00000 0.00000 0.00026 0.00026 -0.00218 D62 -2.15968 0.00000 0.00000 0.00057 0.00057 -2.15911 D63 2.09103 0.00002 0.00000 0.00067 0.00067 2.09170 D64 1.43575 -0.00001 0.00000 -0.00028 -0.00028 1.43547 D65 2.46376 0.00000 0.00000 -0.00030 -0.00030 2.46346 D66 -2.14569 0.00000 0.00000 0.00001 0.00001 -2.14567 D67 1.98026 0.00000 0.00000 0.00032 0.00032 1.98058 D68 -0.05221 0.00002 0.00000 0.00042 0.00042 -0.05179 D69 -3.09552 -0.00002 0.00000 -0.00052 -0.00052 -3.09604 D70 -2.06751 -0.00001 0.00000 -0.00055 -0.00055 -2.06806 D71 -0.39377 -0.00001 0.00000 -0.00024 -0.00024 -0.39400 D72 -2.55101 -0.00001 0.00000 0.00007 0.00007 -2.55093 D73 1.69970 0.00001 0.00000 0.00017 0.00017 1.69988 D74 2.72897 -0.00002 0.00000 -0.00052 -0.00052 2.72845 D75 -2.52620 -0.00001 0.00000 -0.00054 -0.00054 -2.52675 D76 -0.85247 -0.00001 0.00000 -0.00023 -0.00023 -0.85269 D77 -3.00970 -0.00001 0.00000 0.00008 0.00008 -3.00962 D78 1.24101 0.00001 0.00000 0.00018 0.00018 1.24119 D79 -0.39385 -0.00001 0.00000 -0.00021 -0.00021 -0.39406 D80 -0.85253 -0.00001 0.00000 -0.00021 -0.00021 -0.85274 D81 -0.00257 0.00000 0.00000 0.00030 0.00030 -0.00228 D82 -2.14596 0.00000 0.00000 0.00006 0.00006 -2.14590 D83 -2.55103 -0.00001 0.00000 0.00011 0.00011 -2.55092 D84 -3.00971 -0.00001 0.00000 0.00011 0.00011 -3.00960 D85 -2.15976 0.00000 0.00000 0.00062 0.00062 -2.15914 D86 1.98004 0.00000 0.00000 0.00039 0.00039 1.98043 D87 1.69961 0.00001 0.00000 0.00021 0.00021 1.69982 D88 1.24092 0.00001 0.00000 0.00021 0.00021 1.24114 D89 2.09088 0.00002 0.00000 0.00072 0.00072 2.09160 D90 -0.05251 0.00002 0.00000 0.00048 0.00048 -0.05202 D91 -3.09555 -0.00002 0.00000 -0.00050 -0.00050 -3.09605 D92 2.72895 -0.00002 0.00000 -0.00050 -0.00050 2.72846 D93 -2.70428 -0.00001 0.00000 0.00001 0.00001 -2.70427 D94 1.43552 -0.00001 0.00000 -0.00022 -0.00022 1.43530 D95 -2.06753 -0.00001 0.00000 -0.00053 -0.00053 -2.06805 D96 -2.52621 -0.00001 0.00000 -0.00053 -0.00053 -2.52673 D97 -1.67625 0.00000 0.00000 -0.00002 -0.00002 -1.67627 D98 2.46355 0.00000 0.00000 -0.00025 -0.00025 2.46329 D99 -0.40717 -0.00001 0.00000 -0.00044 -0.00044 -0.40761 D100 -1.16985 -0.00003 0.00000 -0.00103 -0.00103 -1.17088 D101 1.61504 0.00000 0.00000 0.00000 0.00000 1.61504 D102 0.00134 0.00000 0.00000 -0.00015 -0.00015 0.00118 D103 -0.76134 -0.00002 0.00000 -0.00075 -0.00075 -0.76209 D104 2.02354 0.00001 0.00000 0.00029 0.00029 2.02383 D105 -2.34011 0.00004 0.00000 0.00111 0.00111 -2.33900 D106 -3.10279 0.00002 0.00000 0.00051 0.00051 -3.10228 D107 -0.31790 0.00005 0.00000 0.00155 0.00155 -0.31636 D108 1.39060 0.00000 0.00000 -0.00034 -0.00034 1.39026 D109 0.62792 -0.00002 0.00000 -0.00094 -0.00094 0.62698 D110 -2.87038 0.00001 0.00000 0.00010 0.00010 -2.87028 D111 0.00127 0.00000 0.00000 -0.00013 -0.00013 0.00113 D112 0.41600 0.00000 0.00000 -0.00060 -0.00060 0.41540 D113 0.85470 0.00000 0.00000 -0.00048 -0.00048 0.85422 D114 2.34453 -0.00004 0.00000 -0.00161 -0.00161 2.34292 D115 -1.38658 0.00000 0.00000 0.00001 0.00001 -1.38656 D116 -0.35384 0.00000 0.00000 -0.00008 -0.00008 -0.35392 D117 0.06089 -0.00001 0.00000 -0.00054 -0.00054 0.06035 D118 0.49959 0.00000 0.00000 -0.00042 -0.00042 0.49917 D119 1.98942 -0.00005 0.00000 -0.00155 -0.00155 1.98787 D120 -1.74169 0.00000 0.00000 0.00007 0.00007 -1.74162 D121 0.76169 0.00002 0.00000 0.00070 0.00070 0.76239 D122 1.17642 0.00002 0.00000 0.00023 0.00023 1.17665 D123 1.61512 0.00002 0.00000 0.00035 0.00035 1.61547 D124 3.10495 -0.00002 0.00000 -0.00077 -0.00077 3.10418 D125 -0.62616 0.00003 0.00000 0.00084 0.00084 -0.62531 D126 -2.02326 -0.00001 0.00000 -0.00033 -0.00033 -2.02359 D127 -1.60852 -0.00001 0.00000 -0.00080 -0.00080 -1.60932 D128 -1.16982 0.00000 0.00000 -0.00068 -0.00068 -1.17050 D129 0.32001 -0.00005 0.00000 -0.00180 -0.00180 0.31820 D130 2.87209 0.00000 0.00000 -0.00019 -0.00019 2.87190 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001495 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.089864D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3895 -DE/DX = 0.0 ! ! R4 R(1,9) 2.018 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4567 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3891 -DE/DX = 0.0001 ! ! R7 R(1,12) 2.6766 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4564 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3893 -DE/DX = 0.0001 ! ! R10 R(3,12) 2.7778 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3895 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6765 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7775 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6753 -DE/DX = 0.0 ! ! R16 R(5,7) 1.076 -DE/DX = 0.0 ! ! R17 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R18 R(5,12) 2.6754 -DE/DX = 0.0 ! ! R19 R(5,13) 2.0186 -DE/DX = 0.0 ! ! R20 R(5,15) 2.4574 -DE/DX = 0.0 ! ! R21 R(5,16) 2.3916 -DE/DX = 0.0 ! ! R22 R(7,13) 2.4573 -DE/DX = 0.0 ! ! R23 R(8,13) 2.3916 -DE/DX = 0.0 ! ! R24 R(9,10) 1.076 -DE/DX = 0.0 ! ! R25 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3895 -DE/DX = 0.0 ! ! R27 R(12,13) 1.3895 -DE/DX = 0.0 ! ! R28 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R29 R(13,15) 1.076 -DE/DX = 0.0 ! ! R30 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8025 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9495 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.2378 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5379 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.1575 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.862 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.1509 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6454 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.4176 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7841 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.6154 -DE/DX = 0.0 ! ! A12 A(10,1,12) 48.7929 -DE/DX = 0.0 ! ! A13 A(11,1,12) 49.2599 -DE/DX = 0.0 ! ! A14 A(1,4,5) 120.4808 -DE/DX = 0.0 ! ! A15 A(1,4,6) 118.1865 -DE/DX = 0.0 ! ! A16 A(1,4,13) 96.2197 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1733 -DE/DX = 0.0 ! ! A18 A(5,4,9) 96.1667 -DE/DX = 0.0 ! ! A19 A(5,4,11) 106.924 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4619 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8648 -DE/DX = 0.0 ! ! A22 A(6,4,13) 109.3185 -DE/DX = 0.0 ! ! A23 A(9,4,13) 53.5859 -DE/DX = 0.0 ! ! A24 A(11,4,13) 59.47 -DE/DX = 0.0 ! ! A25 A(4,5,7) 118.9897 -DE/DX = 0.0 ! ! A26 A(4,5,8) 118.8162 -DE/DX = 0.0 ! ! A27 A(4,5,12) 83.83 -DE/DX = 0.0 ! ! A28 A(4,5,15) 127.3141 -DE/DX = 0.0 ! ! A29 A(4,5,16) 90.4118 -DE/DX = 0.0 ! ! A30 A(7,5,8) 113.7952 -DE/DX = 0.0 ! ! A31 A(7,5,12) 131.2176 -DE/DX = 0.0 ! ! A32 A(7,5,15) 87.1175 -DE/DX = 0.0 ! ! A33 A(7,5,16) 85.7356 -DE/DX = 0.0 ! ! A34 A(8,5,12) 83.8794 -DE/DX = 0.0 ! ! A35 A(8,5,15) 82.4105 -DE/DX = 0.0 ! ! A36 A(8,5,16) 122.7508 -DE/DX = 0.0 ! ! A37 A(12,5,15) 48.8118 -DE/DX = 0.0 ! ! A38 A(12,5,16) 49.2468 -DE/DX = 0.0 ! ! A39 A(15,5,16) 43.5856 -DE/DX = 0.0 ! ! A40 A(2,9,3) 43.6168 -DE/DX = 0.0 ! ! A41 A(2,9,4) 48.7959 -DE/DX = 0.0 ! ! A42 A(2,9,10) 87.2507 -DE/DX = 0.0 ! ! A43 A(2,9,11) 82.1347 -DE/DX = 0.0 ! ! A44 A(2,9,12) 127.4258 -DE/DX = 0.0 ! ! A45 A(3,9,4) 49.2591 -DE/DX = 0.0 ! ! A46 A(3,9,10) 85.5563 -DE/DX = 0.0 ! ! A47 A(3,9,11) 122.6284 -DE/DX = 0.0 ! ! A48 A(4,9,10) 131.1754 -DE/DX = 0.0 ! ! A49 A(4,9,12) 83.7871 -DE/DX = 0.0 ! ! A50 A(10,9,11) 113.7992 -DE/DX = 0.0 ! ! A51 A(10,9,12) 118.9488 -DE/DX = 0.0 ! ! A52 A(11,9,12) 118.862 -DE/DX = 0.0 ! ! A53 A(1,12,5) 53.5838 -DE/DX = 0.0 ! ! A54 A(1,12,13) 96.1623 -DE/DX = 0.0 ! ! A55 A(1,12,14) 109.4796 -DE/DX = 0.0 ! ! A56 A(3,12,5) 59.4649 -DE/DX = 0.0 ! ! A57 A(3,12,13) 106.9156 -DE/DX = 0.0 ! ! A58 A(3,12,14) 86.8852 -DE/DX = 0.0 ! ! A59 A(5,12,9) 96.2161 -DE/DX = 0.0 ! ! A60 A(5,12,14) 109.3344 -DE/DX = 0.0 ! ! A61 A(9,12,13) 120.4807 -DE/DX = 0.0 ! ! A62 A(9,12,14) 118.1901 -DE/DX = 0.0 ! ! A63 A(13,12,14) 118.1733 -DE/DX = 0.0 ! ! A64 A(4,13,7) 48.8139 -DE/DX = 0.0 ! ! A65 A(4,13,8) 49.2471 -DE/DX = 0.0 ! ! A66 A(4,13,12) 83.8337 -DE/DX = 0.0 ! ! A67 A(4,13,15) 131.2235 -DE/DX = 0.0 ! ! A68 A(4,13,16) 83.8745 -DE/DX = 0.0 ! ! A69 A(7,13,8) 43.5859 -DE/DX = 0.0 ! ! A70 A(7,13,12) 127.3204 -DE/DX = 0.0 ! ! A71 A(7,13,15) 87.1208 -DE/DX = 0.0 ! ! A72 A(7,13,16) 82.4046 -DE/DX = 0.0 ! ! A73 A(8,13,12) 90.4168 -DE/DX = 0.0 ! ! A74 A(8,13,15) 85.7408 -DE/DX = 0.0 ! ! A75 A(8,13,16) 122.7444 -DE/DX = 0.0 ! ! A76 A(12,13,15) 118.9874 -DE/DX = 0.0 ! ! A77 A(12,13,16) 118.8172 -DE/DX = 0.0 ! ! A78 A(15,13,16) 113.794 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7644 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.2133 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.0592 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 35.981 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -164.4679 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 79.6862 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) -67.0415 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) 92.5096 -DE/DX = 0.0 ! ! D9 D(10,1,4,13) -23.3363 -DE/DX = 0.0 ! ! D10 D(12,1,4,5) -43.6326 -DE/DX = 0.0 ! ! D11 D(12,1,4,6) 115.9185 -DE/DX = 0.0 ! ! D12 D(12,1,4,13) 0.0726 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.0379 -DE/DX = 0.0 ! ! D14 D(2,1,12,13) 123.3298 -DE/DX = 0.0 ! ! D15 D(2,1,12,14) -113.8566 -DE/DX = 0.0 ! ! D16 D(4,1,12,5) 22.5684 -DE/DX = 0.0 ! ! D17 D(4,1,12,13) -0.1397 -DE/DX = 0.0 ! ! D18 D(4,1,12,14) 122.6739 -DE/DX = 0.0 ! ! D19 D(10,1,12,5) 177.7708 -DE/DX = 0.0 ! ! D20 D(10,1,12,13) 155.0627 -DE/DX = 0.0 ! ! D21 D(10,1,12,14) -82.1237 -DE/DX = 0.0 ! ! D22 D(11,1,12,5) 118.8249 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 96.1168 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -141.0696 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 116.1348 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) 177.9024 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) -35.8692 -DE/DX = 0.0 ! ! D28 D(1,4,5,12) 43.6521 -DE/DX = 0.0 ! ! D29 D(1,4,5,15) 67.4139 -DE/DX = 0.0 ! ! D30 D(1,4,5,16) 92.5502 -DE/DX = 0.0 ! ! D31 D(6,4,5,7) 18.3487 -DE/DX = 0.0 ! ! D32 D(6,4,5,8) 164.5771 -DE/DX = 0.0 ! ! D33 D(6,4,5,12) -115.9016 -DE/DX = 0.0 ! ! D34 D(6,4,5,15) -92.1398 -DE/DX = 0.0 ! ! D35 D(6,4,5,16) -67.0035 -DE/DX = 0.0 ! ! D36 D(9,4,5,7) 134.3268 -DE/DX = 0.0 ! ! D37 D(9,4,5,8) -79.4448 -DE/DX = 0.0 ! ! D38 D(9,4,5,12) 0.0765 -DE/DX = 0.0 ! ! D39 D(9,4,5,15) 23.8383 -DE/DX = 0.0 ! ! D40 D(9,4,5,16) 48.9746 -DE/DX = 0.0 ! ! D41 D(11,4,5,7) 113.9796 -DE/DX = 0.0 ! ! D42 D(11,4,5,8) -99.792 -DE/DX = 0.0 ! ! D43 D(11,4,5,12) -20.2707 -DE/DX = 0.0 ! ! D44 D(11,4,5,15) 3.4911 -DE/DX = 0.0 ! ! D45 D(11,4,5,16) 28.6275 -DE/DX = 0.0 ! ! D46 D(5,4,9,2) 155.0626 -DE/DX = 0.0 ! ! D47 D(5,4,9,3) 96.1157 -DE/DX = 0.0 ! ! D48 D(5,4,9,10) 123.3321 -DE/DX = 0.0 ! ! D49 D(5,4,9,12) -0.1473 -DE/DX = 0.0 ! ! D50 D(6,4,9,2) -82.128 -DE/DX = 0.0 ! ! D51 D(6,4,9,3) -141.0749 -DE/DX = 0.0 ! ! D52 D(6,4,9,10) -113.8585 -DE/DX = 0.0 ! ! D53 D(6,4,9,12) 122.6621 -DE/DX = 0.0 ! ! D54 D(13,4,9,2) 177.7738 -DE/DX = 0.0 ! ! D55 D(13,4,9,3) 118.827 -DE/DX = 0.0 ! ! D56 D(13,4,9,10) 146.0434 -DE/DX = 0.0 ! ! D57 D(13,4,9,12) 22.564 -DE/DX = 0.0 ! ! D58 D(9,4,11,1) 51.8459 -DE/DX = 0.0 ! ! D59 D(1,4,13,7) -154.9387 -DE/DX = 0.0 ! ! D60 D(1,4,13,8) -96.038 -DE/DX = 0.0 ! ! D61 D(1,4,13,12) -0.1398 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) -123.7405 -DE/DX = 0.0 ! ! D63 D(1,4,13,16) 119.8073 -DE/DX = 0.0 ! ! D64 D(6,4,13,7) 82.2624 -DE/DX = 0.0 ! ! D65 D(6,4,13,8) 141.163 -DE/DX = 0.0 ! ! D66 D(6,4,13,12) -122.9388 -DE/DX = 0.0 ! ! D67 D(6,4,13,15) 113.4605 -DE/DX = 0.0 ! ! D68 D(6,4,13,16) -2.9917 -DE/DX = 0.0 ! ! D69 D(9,4,13,7) -177.3601 -DE/DX = 0.0 ! ! D70 D(9,4,13,8) -118.4594 -DE/DX = 0.0 ! ! D71 D(9,4,13,12) -22.5612 -DE/DX = 0.0 ! ! D72 D(9,4,13,15) -146.162 -DE/DX = 0.0 ! ! D73 D(9,4,13,16) 97.3858 -DE/DX = 0.0 ! ! D74 D(11,4,13,7) 156.3585 -DE/DX = 0.0 ! ! D75 D(11,4,13,8) -144.7409 -DE/DX = 0.0 ! ! D76 D(11,4,13,12) -48.8427 -DE/DX = 0.0 ! ! D77 D(11,4,13,15) -172.4434 -DE/DX = 0.0 ! ! D78 D(11,4,13,16) 71.1044 -DE/DX = 0.0 ! ! D79 D(4,5,12,1) -22.5657 -DE/DX = 0.0 ! ! D80 D(4,5,12,3) -48.8462 -DE/DX = 0.0 ! ! D81 D(4,5,12,9) -0.1474 -DE/DX = 0.0 ! ! D82 D(4,5,12,14) -122.9543 -DE/DX = 0.0 ! ! D83 D(7,5,12,1) -146.1634 -DE/DX = 0.0 ! ! D84 D(7,5,12,3) -172.4439 -DE/DX = 0.0 ! ! D85 D(7,5,12,9) -123.7451 -DE/DX = 0.0 ! ! D86 D(7,5,12,14) 113.448 -DE/DX = 0.0 ! ! D87 D(8,5,12,1) 97.3802 -DE/DX = 0.0 ! ! D88 D(8,5,12,3) 71.0997 -DE/DX = 0.0 ! ! D89 D(8,5,12,9) 119.7985 -DE/DX = 0.0 ! ! D90 D(8,5,12,14) -3.0084 -DE/DX = 0.0 ! ! D91 D(15,5,12,1) -177.362 -DE/DX = 0.0 ! ! D92 D(15,5,12,3) 156.3575 -DE/DX = 0.0 ! ! D93 D(15,5,12,9) -154.9437 -DE/DX = 0.0 ! ! D94 D(15,5,12,14) 82.2494 -DE/DX = 0.0 ! ! D95 D(16,5,12,1) -118.4605 -DE/DX = 0.0 ! ! D96 D(16,5,12,3) -144.7411 -DE/DX = 0.0 ! ! D97 D(16,5,12,9) -96.0422 -DE/DX = 0.0 ! ! D98 D(16,5,12,14) 141.1509 -DE/DX = 0.0 ! ! D99 D(2,9,12,5) -23.3292 -DE/DX = 0.0 ! ! D100 D(2,9,12,13) -67.0275 -DE/DX = 0.0 ! ! D101 D(2,9,12,14) 92.5347 -DE/DX = 0.0 ! ! D102 D(4,9,12,5) 0.0765 -DE/DX = 0.0 ! ! D103 D(4,9,12,13) -43.6217 -DE/DX = 0.0 ! ! D104 D(4,9,12,14) 115.9404 -DE/DX = 0.0 ! ! D105 D(10,9,12,5) -134.0785 -DE/DX = 0.0 ! ! D106 D(10,9,12,13) -177.7767 -DE/DX = 0.0 ! ! D107 D(10,9,12,14) -18.2146 -DE/DX = 0.0 ! ! D108 D(11,9,12,5) 79.6755 -DE/DX = 0.0 ! ! D109 D(11,9,12,13) 35.9772 -DE/DX = 0.0 ! ! D110 D(11,9,12,14) -164.4606 -DE/DX = 0.0 ! ! D111 D(1,12,13,4) 0.0726 -DE/DX = 0.0 ! ! D112 D(1,12,13,7) 23.8349 -DE/DX = 0.0 ! ! D113 D(1,12,13,8) 48.9706 -DE/DX = 0.0 ! ! D114 D(1,12,13,15) 134.3316 -DE/DX = 0.0 ! ! D115 D(1,12,13,16) -79.445 -DE/DX = 0.0 ! ! D116 D(3,12,13,4) -20.2736 -DE/DX = 0.0 ! ! D117 D(3,12,13,7) 3.4887 -DE/DX = 0.0 ! ! D118 D(3,12,13,8) 28.6244 -DE/DX = 0.0 ! ! D119 D(3,12,13,15) 113.9854 -DE/DX = 0.0 ! ! D120 D(3,12,13,16) -99.7912 -DE/DX = 0.0 ! ! D121 D(9,12,13,4) 43.6415 -DE/DX = 0.0 ! ! D122 D(9,12,13,7) 67.4039 -DE/DX = 0.0 ! ! D123 D(9,12,13,8) 92.5396 -DE/DX = 0.0 ! ! D124 D(9,12,13,15) 177.9006 -DE/DX = 0.0 ! ! D125 D(9,12,13,16) -35.876 -DE/DX = 0.0 ! ! D126 D(14,12,13,4) -115.924 -DE/DX = 0.0 ! ! D127 D(14,12,13,7) -92.1617 -DE/DX = 0.0 ! ! D128 D(14,12,13,8) -67.0259 -DE/DX = 0.0 ! ! D129 D(14,12,13,15) 18.335 -DE/DX = 0.0 ! ! D130 D(14,12,13,16) 164.5584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982205 1.206237 0.230832 2 1 0 1.295948 2.124726 -0.233671 3 1 0 0.855029 1.279930 1.294900 4 6 0 1.405316 -0.000748 -0.312066 5 6 0 0.981864 -1.206199 0.234052 6 1 0 1.771956 -0.002268 -1.323520 7 1 0 1.296795 -2.126407 -0.226143 8 1 0 0.853155 -1.275678 1.298285 9 6 0 -0.982261 1.206190 -0.230802 10 1 0 -1.296327 2.124634 0.233576 11 1 0 -0.854834 1.279922 -1.294845 12 6 0 -1.405386 -0.000853 0.311966 13 6 0 -0.981742 -1.206254 -0.234133 14 1 0 -1.772393 -0.002481 1.323285 15 1 0 -1.296688 -2.126484 0.226010 16 1 0 -0.852933 -1.275724 -1.298354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076021 0.000000 3 H 1.074171 1.801283 0.000000 4 C 1.389450 2.129729 2.127273 0.000000 5 C 2.412437 3.378235 2.705979 1.389485 0.000000 6 H 2.121367 2.436895 3.056290 1.075856 2.121255 7 H 3.378506 4.251140 3.756575 2.130161 1.075985 8 H 2.704812 3.755756 2.555611 2.126866 1.074237 9 C 2.017977 2.456410 2.389317 2.676532 3.145393 10 H 2.456658 2.634048 2.543278 3.480495 4.035418 11 H 2.389107 2.542764 3.103290 2.777453 3.448446 12 C 2.676609 3.480375 2.777776 2.879142 2.675423 13 C 3.145376 4.035257 3.448591 2.675325 2.018650 14 H 3.200353 4.045224 2.923821 3.573823 3.197076 15 H 4.037376 5.000586 4.168461 3.479814 2.457395 16 H 3.444745 4.161046 4.021625 2.774530 2.391565 6 7 8 9 10 6 H 0.000000 7 H 2.437618 0.000000 8 H 3.056081 1.801232 0.000000 9 C 3.200017 4.037365 3.444782 0.000000 10 H 4.045073 5.000697 4.161250 1.076022 0.000000 11 H 2.923159 4.168298 4.021522 1.074180 1.801256 12 C 3.573557 3.479845 2.774709 1.389455 2.129726 13 C 3.196748 2.457331 2.391646 2.412446 3.378243 14 H 4.423571 4.041250 2.918074 2.121410 2.436950 15 H 4.041029 2.632603 2.548621 3.378500 4.251125 16 H 2.917596 2.548456 3.106971 2.704864 3.755774 11 12 13 14 15 11 H 0.000000 12 C 2.127283 0.000000 13 C 2.705972 1.389492 0.000000 14 H 3.056318 1.075855 2.121261 0.000000 15 H 3.756573 2.130143 1.075986 2.437560 0.000000 16 H 2.555649 2.126882 1.074236 3.056067 1.801221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976103 -1.206519 0.255112 2 1 0 -1.301195 -2.125025 -0.201488 3 1 0 -0.822592 -1.280218 1.315700 4 6 0 -1.412624 0.000442 -0.277115 5 6 0 -0.975855 1.205916 0.258361 6 1 0 -1.804216 0.001950 -1.279173 7 1 0 -1.302159 2.126108 -0.193875 8 1 0 -0.820818 1.275390 1.319078 9 6 0 0.976320 -1.206325 -0.255061 10 1 0 1.301863 -2.124752 0.201377 11 1 0 0.822570 -1.280051 -1.315621 12 6 0 1.412679 0.000742 0.277074 13 6 0 0.975546 1.206119 -0.258340 14 1 0 1.804634 0.002382 1.278988 15 1 0 1.301733 2.126366 0.193871 16 1 0 0.820400 1.275595 -1.319041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912750 4.0370147 2.4727296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17002 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10067 -1.03218 -0.95541 -0.87199 Alpha occ. eigenvalues -- -0.76466 -0.74768 -0.65471 -0.63075 -0.60685 Alpha occ. eigenvalues -- -0.57208 -0.52885 -0.50794 -0.50758 -0.50283 Alpha occ. eigenvalues -- -0.47908 -0.33769 -0.28082 Alpha virt. eigenvalues -- 0.14363 0.20743 0.28011 0.28807 0.30975 Alpha virt. eigenvalues -- 0.32783 0.33093 0.34144 0.37754 0.38022 Alpha virt. eigenvalues -- 0.38450 0.38832 0.41861 0.52983 0.53987 Alpha virt. eigenvalues -- 0.57281 0.57338 0.87989 0.88847 0.89379 Alpha virt. eigenvalues -- 0.93598 0.97964 0.98265 1.06945 1.07127 Alpha virt. eigenvalues -- 1.07495 1.09180 1.12110 1.14760 1.20017 Alpha virt. eigenvalues -- 1.26142 1.28932 1.29565 1.31540 1.33166 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40636 1.41949 1.43391 Alpha virt. eigenvalues -- 1.45928 1.48849 1.61256 1.62622 1.67726 Alpha virt. eigenvalues -- 1.77722 1.95988 2.00074 2.28231 2.30883 Alpha virt. eigenvalues -- 2.75443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374194 0.387650 0.397063 0.438355 -0.112885 -0.042433 2 H 0.387650 0.471865 -0.024091 -0.044524 0.003394 -0.002391 3 H 0.397063 -0.024091 0.474442 -0.049665 0.000539 0.002276 4 C 0.438355 -0.044524 -0.049665 5.304056 0.438313 0.407690 5 C -0.112885 0.003394 0.000539 0.438313 5.373884 -0.042456 6 H -0.042433 -0.002391 0.002276 0.407690 -0.042456 0.468965 7 H 0.003388 -0.000062 -0.000042 -0.044433 0.387629 -0.002382 8 H 0.000542 -0.000042 0.001859 -0.049774 0.397043 0.002282 9 C 0.093157 -0.010562 -0.021213 -0.055964 -0.018395 0.000228 10 H -0.010550 -0.000292 -0.000576 0.001090 0.000187 -0.000017 11 H -0.021233 -0.000577 0.000972 -0.006415 0.000462 0.000398 12 C -0.055948 0.001090 -0.006408 -0.052712 -0.056067 0.000010 13 C -0.018397 0.000187 0.000461 -0.056088 0.093361 0.000208 14 H 0.000227 -0.000017 0.000398 0.000010 0.000208 0.000004 15 H 0.000187 0.000000 -0.000011 0.001085 -0.010530 -0.000017 16 H 0.000463 -0.000011 -0.000005 -0.006440 -0.021105 0.000405 7 8 9 10 11 12 1 C 0.003388 0.000542 0.093157 -0.010550 -0.021233 -0.055948 2 H -0.000062 -0.000042 -0.010562 -0.000292 -0.000577 0.001090 3 H -0.000042 0.001859 -0.021213 -0.000576 0.000972 -0.006408 4 C -0.044433 -0.049774 -0.055964 0.001090 -0.006415 -0.052712 5 C 0.387629 0.397043 -0.018395 0.000187 0.000462 -0.056067 6 H -0.002382 0.002282 0.000228 -0.000017 0.000398 0.000010 7 H 0.471658 -0.024092 0.000187 0.000000 -0.000011 0.001084 8 H -0.024092 0.474592 0.000464 -0.000011 -0.000005 -0.006434 9 C 0.000187 0.000464 5.374187 0.387652 0.397068 0.438347 10 H 0.000000 -0.000011 0.387652 0.471866 -0.024096 -0.044522 11 H -0.000011 -0.000005 0.397068 -0.024096 0.474468 -0.049667 12 C 0.001084 -0.006434 0.438347 -0.044522 -0.049667 5.304024 13 C -0.010536 -0.021096 -0.112878 0.003393 0.000541 0.438314 14 H -0.000017 0.000404 -0.042425 -0.002391 0.002276 0.407690 15 H -0.000293 -0.000559 0.003388 -0.000062 -0.000042 -0.044437 16 H -0.000559 0.000965 0.000543 -0.000042 0.001858 -0.049773 13 14 15 16 1 C -0.018397 0.000227 0.000187 0.000463 2 H 0.000187 -0.000017 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.056088 0.000010 0.001085 -0.006440 5 C 0.093361 0.000208 -0.010530 -0.021105 6 H 0.000208 0.000004 -0.000017 0.000405 7 H -0.010536 -0.000017 -0.000293 -0.000559 8 H -0.021096 0.000404 -0.000559 0.000965 9 C -0.112878 -0.042425 0.003388 0.000543 10 H 0.003393 -0.002391 -0.000062 -0.000042 11 H 0.000541 0.002276 -0.000042 0.001858 12 C 0.438314 0.407690 -0.044437 -0.049773 13 C 5.373900 -0.042453 0.387628 0.397049 14 H -0.042453 0.468946 -0.002383 0.002282 15 H 0.387628 -0.002383 0.471668 -0.024095 16 H 0.397049 0.002282 -0.024095 0.474604 Mulliken atomic charges: 1 1 C -0.433780 2 H 0.218384 3 H 0.224002 4 C -0.224584 5 C -0.433581 6 H 0.207228 7 H 0.218484 8 H 0.223862 9 C -0.433782 10 H 0.218371 11 H 0.224004 12 C -0.224592 13 C -0.433591 14 H 0.207239 15 H 0.218473 16 H 0.223863 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008605 4 C -0.017356 5 C 0.008765 9 C 0.008593 12 C -0.017353 13 C 0.008745 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.6948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0022 Z= 0.0000 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3697 YY= -35.6468 ZZ= -36.8844 XY= -0.0012 XZ= 2.0291 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4027 YY= 3.3202 ZZ= 2.0825 XY= -0.0012 XZ= 2.0291 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= 0.0207 ZZZ= 0.0000 XYY= 0.0003 XXY= 0.0223 XXZ= 0.0025 XZZ= -0.0010 YZZ= -0.0124 YYZ= -0.0006 XYZ= -0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.3531 YYYY= -308.2596 ZZZZ= -86.4756 XXXY= -0.0086 XXXZ= 13.2373 YYYX= -0.0042 YYYZ= 0.0023 ZZZX= 2.6619 ZZZY= 0.0002 XXYY= -111.3796 XXZZ= -73.4399 YYZZ= -68.8385 XXYZ= 0.0004 YYXZ= 4.0244 ZZXY= 0.0006 N-N= 2.317949239329D+02 E-N=-1.001930815526D+03 KE= 2.312279069896D+02 1|1|UNPC-CHWS-LAP80|FTS|RHF|3-21G|C6H10|NHT10|30-Oct-2012|0||# opt=(ts ,modredundant) hf/3-21g geom=connectivity||chair freeze d||0,1|C,0.982 2050066,1.20623653,0.2308320912|H,1.2959480561,2.124726242,-0.23367133 97|H,0.8550285609,1.2799301636,1.2948996182|C,1.4053157895,-0.00074763 61,-0.312066089|C,0.9818640956,-1.2061987058,0.2340521221|H,1.77195578 1,-0.0022677991,-1.3235196008|H,1.2967950119,-2.1264066434,-0.22614285 52|H,0.8531545688,-1.2756781546,1.298285158|C,-0.9822606775,1.20619015 49,-0.2308018129|H,-1.2963268891,2.1246336664,0.2335755552|H,-0.854834 0767,1.2799218839,-1.2948452227|C,-1.4053856496,-0.0008532525,0.311965 778|C,-0.9817420009,-1.2062538971,-0.2341329123|H,-1.7723928743,-0.002 4810311,1.3232852453|H,-1.296688422,-2.1264842982,0.2260099322|H,-0.85 29332804,-1.2757242228,-1.2983536675||Version=EM64W-G09RevC.01|State=1 -A|HF=-231.6193196|RMSD=8.434e-009|RMSF=1.153e-004|Dipole=-0.0000528,- 0.0008654,0.0000049|Quadrupole=-4.0880907,2.4684597,1.6196311,-0.00040 55,-1.3688413,-0.0001852|PG=C01 [X(C6H10)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 23:04:56 2012.