Entering Link 1 = C:\G09W\l1.exe PID= 3488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Boat_NEW\Boat_OPT_FREQ\Boat_OPT _FREQ.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25479 -0.91922 -1.9965 H 1.31612 -1.99145 -1.9965 H 2.17643 -0.37127 -1.9965 C 0.02786 -0.2619 -2.09611 H 0.02786 0.81375 -2.09611 C -1.20071 -0.91922 -1.9965 H -1.26204 -1.99145 -1.9965 H -2.12235 -0.37127 -1.9965 C 1.23669 -1.11072 0.19508 H 1.29802 -2.18295 0.19508 H 2.15833 -0.56278 0.19508 C 0.00811 -0.47081 0.29469 H 0.00811 0.60483 0.29469 C -1.21881 -1.11072 0.19508 H -1.28015 -2.18295 0.19508 H -2.14045 -0.56278 0.19508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3955 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5302 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3972 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6467 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3633 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4966 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3969 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.726 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.4 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.5431 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.743 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.7141 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.629 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.5311 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4111 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.3623 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.4832 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.3888 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3874 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3645 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 60.025 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 97.2919 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 101.3058 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 120.9989 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 103.9194 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 66.4236 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 108.5603 calculate D2E/DX2 analytically ! ! A10 A(4,1,10) 108.1871 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 109.0636 calculate D2E/DX2 analytically ! ! A12 A(10,1,11) 43.6099 calculate D2E/DX2 analytically ! ! A13 A(10,1,12) 48.916 calculate D2E/DX2 analytically ! ! A14 A(11,1,12) 50.2758 calculate D2E/DX2 analytically ! ! A15 A(1,4,5) 118.1017 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 123.129 calculate D2E/DX2 analytically ! ! A17 A(1,4,13) 95.7536 calculate D2E/DX2 analytically ! ! A18 A(1,4,14) 101.1983 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 118.07 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 108.1422 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 70.0738 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 108.0259 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 100.5761 calculate D2E/DX2 analytically ! ! A24 A(6,4,13) 94.9622 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 47.1115 calculate D2E/DX2 analytically ! ! A26 A(9,4,14) 53.3552 calculate D2E/DX2 analytically ! ! A27 A(13,4,14) 46.8973 calculate D2E/DX2 analytically ! ! A28 A(4,6,7) 121.3328 calculate D2E/DX2 analytically ! ! A29 A(4,6,8) 121.031 calculate D2E/DX2 analytically ! ! A30 A(4,6,15) 108.9225 calculate D2E/DX2 analytically ! ! A31 A(4,6,16) 109.7581 calculate D2E/DX2 analytically ! ! A32 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A33 A(7,6,12) 101.3345 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 59.9824 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 97.2002 calculate D2E/DX2 analytically ! ! A36 A(8,6,12) 107.9424 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 103.1899 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 65.759 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 49.0797 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 50.345 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.4923 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 44.2476 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 49.5731 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 68.0384 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 99.2973 calculate D2E/DX2 analytically ! ! A46 A(2,9,12) 105.5432 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 48.4623 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 105.9148 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 61.6464 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 105.039 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 109.6451 calculate D2E/DX2 analytically ! ! A52 A(4,9,11) 102.8285 calculate D2E/DX2 analytically ! ! A53 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A54 A(10,9,12) 120.6991 calculate D2E/DX2 analytically ! ! A55 A(11,9,12) 121.6626 calculate D2E/DX2 analytically ! ! A56 A(1,12,5) 46.7007 calculate D2E/DX2 analytically ! ! A57 A(1,12,6) 55.4755 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 99.7542 calculate D2E/DX2 analytically ! ! A59 A(1,12,14) 106.0373 calculate D2E/DX2 analytically ! ! A60 A(5,12,6) 46.8736 calculate D2E/DX2 analytically ! ! A61 A(5,12,9) 98.5372 calculate D2E/DX2 analytically ! ! A62 A(5,12,13) 61.7521 calculate D2E/DX2 analytically ! ! A63 A(5,12,14) 99.2931 calculate D2E/DX2 analytically ! ! A64 A(6,12,9) 105.4055 calculate D2E/DX2 analytically ! ! A65 A(6,12,13) 99.8202 calculate D2E/DX2 analytically ! ! A66 A(9,12,13) 117.4362 calculate D2E/DX2 analytically ! ! A67 A(9,12,14) 124.3782 calculate D2E/DX2 analytically ! ! A68 A(13,12,14) 117.4674 calculate D2E/DX2 analytically ! ! A69 A(4,14,7) 49.3666 calculate D2E/DX2 analytically ! ! A70 A(4,14,8) 48.397 calculate D2E/DX2 analytically ! ! A71 A(4,14,15) 109.5663 calculate D2E/DX2 analytically ! ! A72 A(4,14,16) 103.4454 calculate D2E/DX2 analytically ! ! A73 A(7,14,8) 44.4046 calculate D2E/DX2 analytically ! ! A74 A(7,14,12) 104.7594 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 68.0833 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 100.0668 calculate D2E/DX2 analytically ! ! A77 A(8,14,12) 104.3478 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 106.0526 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 62.2935 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 120.7302 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 121.6311 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.6899 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 10.09 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 109.8527 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,14) 62.7081 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -4.6547 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -174.8748 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) -75.1121 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,14) -122.2567 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) 114.8695 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) -55.3506 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) 44.4121 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,14) -2.7326 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,5) 68.7231 calculate D2E/DX2 analytically ! ! D14 D(11,1,4,6) -101.497 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,13) -1.7343 calculate D2E/DX2 analytically ! ! D16 D(11,1,4,14) -48.8789 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,5) -148.2027 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,6) -87.6654 calculate D2E/DX2 analytically ! ! D19 D(2,1,12,13) 177.0676 calculate D2E/DX2 analytically ! ! D20 D(2,1,12,14) -60.4951 calculate D2E/DX2 analytically ! ! D21 D(3,1,12,5) 87.5222 calculate D2E/DX2 analytically ! ! D22 D(3,1,12,6) 148.0594 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,13) 52.7925 calculate D2E/DX2 analytically ! ! D24 D(3,1,12,14) 175.2297 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,5) -179.9608 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,6) -119.4235 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,13) 145.3095 calculate D2E/DX2 analytically ! ! D28 D(10,1,12,14) -92.2532 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,5) 121.6733 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,6) -177.7894 calculate D2E/DX2 analytically ! ! D31 D(11,1,12,13) 86.9436 calculate D2E/DX2 analytically ! ! D32 D(11,1,12,14) -150.6191 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,7) -10.0866 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,8) 174.8731 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,15) 55.6811 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,16) 101.9124 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) 179.6904 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,8) 4.6501 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,15) -114.5419 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,16) -68.3106 calculate D2E/DX2 analytically ! ! D41 D(9,4,6,7) -63.0158 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,8) 121.9439 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,15) 2.7519 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,16) 48.9832 calculate D2E/DX2 analytically ! ! D45 D(13,4,6,7) -110.2714 calculate D2E/DX2 analytically ! ! D46 D(13,4,6,8) 74.6883 calculate D2E/DX2 analytically ! ! D47 D(13,4,6,15) -44.5037 calculate D2E/DX2 analytically ! ! D48 D(13,4,6,16) 1.7276 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,2) -142.5898 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,3) -82.7546 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) -176.9256 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -51.233 calculate D2E/DX2 analytically ! ! D53 D(6,4,9,2) 93.0147 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,3) 152.8499 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,10) 58.6788 calculate D2E/DX2 analytically ! ! D56 D(6,4,9,11) -175.6285 calculate D2E/DX2 analytically ! ! D57 D(13,4,9,2) 179.9572 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,3) -120.2076 calculate D2E/DX2 analytically ! ! D59 D(13,4,9,10) 145.6214 calculate D2E/DX2 analytically ! ! D60 D(13,4,9,11) -88.686 calculate D2E/DX2 analytically ! ! D61 D(14,4,9,2) 118.0809 calculate D2E/DX2 analytically ! ! D62 D(14,4,9,3) 177.9161 calculate D2E/DX2 analytically ! ! D63 D(14,4,9,10) 83.7451 calculate D2E/DX2 analytically ! ! D64 D(14,4,9,11) -150.5623 calculate D2E/DX2 analytically ! ! D65 D(1,4,14,7) -92.554 calculate D2E/DX2 analytically ! ! D66 D(1,4,14,8) -152.7526 calculate D2E/DX2 analytically ! ! D67 D(1,4,14,15) -58.3441 calculate D2E/DX2 analytically ! ! D68 D(1,4,14,16) 175.6311 calculate D2E/DX2 analytically ! ! D69 D(5,4,14,7) 142.7383 calculate D2E/DX2 analytically ! ! D70 D(5,4,14,8) 82.5397 calculate D2E/DX2 analytically ! ! D71 D(5,4,14,15) 176.9482 calculate D2E/DX2 analytically ! ! D72 D(5,4,14,16) 50.9234 calculate D2E/DX2 analytically ! ! D73 D(9,4,14,7) -117.7042 calculate D2E/DX2 analytically ! ! D74 D(9,4,14,8) -177.9027 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,15) -83.4942 calculate D2E/DX2 analytically ! ! D76 D(9,4,14,16) 150.4809 calculate D2E/DX2 analytically ! ! D77 D(13,4,14,7) -179.9572 calculate D2E/DX2 analytically ! ! D78 D(13,4,14,8) 119.8442 calculate D2E/DX2 analytically ! ! D79 D(13,4,14,15) -145.7472 calculate D2E/DX2 analytically ! ! D80 D(13,4,14,16) 88.2279 calculate D2E/DX2 analytically ! ! D81 D(7,6,12,1) 87.811 calculate D2E/DX2 analytically ! ! D82 D(7,6,12,5) 148.0623 calculate D2E/DX2 analytically ! ! D83 D(7,6,12,9) 60.7624 calculate D2E/DX2 analytically ! ! D84 D(7,6,12,13) -177.0471 calculate D2E/DX2 analytically ! ! D85 D(8,6,12,1) -148.1861 calculate D2E/DX2 analytically ! ! D86 D(8,6,12,5) -87.9349 calculate D2E/DX2 analytically ! ! D87 D(8,6,12,9) -175.2347 calculate D2E/DX2 analytically ! ! D88 D(8,6,12,13) -53.0442 calculate D2E/DX2 analytically ! ! D89 D(15,6,12,1) 119.7095 calculate D2E/DX2 analytically ! ! D90 D(15,6,12,5) 179.9608 calculate D2E/DX2 analytically ! ! D91 D(15,6,12,9) 92.6609 calculate D2E/DX2 analytically ! ! D92 D(15,6,12,13) -145.1486 calculate D2E/DX2 analytically ! ! D93 D(16,6,12,1) 177.8044 calculate D2E/DX2 analytically ! ! D94 D(16,6,12,5) -121.9443 calculate D2E/DX2 analytically ! ! D95 D(16,6,12,9) 150.7558 calculate D2E/DX2 analytically ! ! D96 D(16,6,12,13) -87.0537 calculate D2E/DX2 analytically ! ! D97 D(2,9,12,5) -44.4162 calculate D2E/DX2 analytically ! ! D98 D(2,9,12,6) 3.0778 calculate D2E/DX2 analytically ! ! D99 D(2,9,12,13) -106.9445 calculate D2E/DX2 analytically ! ! D100 D(2,9,12,14) 63.0749 calculate D2E/DX2 analytically ! ! D101 D(3,9,12,5) 1.5437 calculate D2E/DX2 analytically ! ! D102 D(3,9,12,6) 49.0376 calculate D2E/DX2 analytically ! ! D103 D(3,9,12,13) -60.9847 calculate D2E/DX2 analytically ! ! D104 D(3,9,12,14) 109.0347 calculate D2E/DX2 analytically ! ! D105 D(10,9,12,5) -117.7792 calculate D2E/DX2 analytically ! ! D106 D(10,9,12,6) -70.2852 calculate D2E/DX2 analytically ! ! D107 D(10,9,12,13) 179.6925 calculate D2E/DX2 analytically ! ! D108 D(10,9,12,14) -10.2881 calculate D2E/DX2 analytically ! ! D109 D(11,9,12,5) 67.2098 calculate D2E/DX2 analytically ! ! D110 D(11,9,12,6) 114.7038 calculate D2E/DX2 analytically ! ! D111 D(11,9,12,13) 4.6815 calculate D2E/DX2 analytically ! ! D112 D(11,9,12,14) 174.7009 calculate D2E/DX2 analytically ! ! D113 D(1,12,14,7) -3.0598 calculate D2E/DX2 analytically ! ! D114 D(1,12,14,8) -49.0174 calculate D2E/DX2 analytically ! ! D115 D(1,12,14,15) 69.9364 calculate D2E/DX2 analytically ! ! D116 D(1,12,14,16) -115.0578 calculate D2E/DX2 analytically ! ! D117 D(5,12,14,7) 44.4056 calculate D2E/DX2 analytically ! ! D118 D(5,12,14,8) -1.5519 calculate D2E/DX2 analytically ! ! D119 D(5,12,14,15) 117.4019 calculate D2E/DX2 analytically ! ! D120 D(5,12,14,16) -67.5923 calculate D2E/DX2 analytically ! ! D121 D(9,12,14,7) -62.7048 calculate D2E/DX2 analytically ! ! D122 D(9,12,14,8) -108.6623 calculate D2E/DX2 analytically ! ! D123 D(9,12,14,15) 10.2915 calculate D2E/DX2 analytically ! ! D124 D(9,12,14,16) -174.7027 calculate D2E/DX2 analytically ! ! D125 D(13,12,14,7) 107.3118 calculate D2E/DX2 analytically ! ! D126 D(13,12,14,8) 61.3542 calculate D2E/DX2 analytically ! ! D127 D(13,12,14,15) -179.6919 calculate D2E/DX2 analytically ! ! D128 D(13,12,14,16) -4.6861 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.254788 -0.919217 -1.996498 2 1 0 1.316122 -1.991447 -1.996498 3 1 0 2.176428 -0.371269 -1.996498 4 6 0 0.027862 -0.261898 -2.096115 5 1 0 0.027862 0.813746 -2.096115 6 6 0 -1.200710 -0.919217 -1.996498 7 1 0 -1.262044 -1.991447 -1.996498 8 1 0 -2.122350 -0.371269 -1.996498 9 6 0 1.236686 -1.110724 0.195076 10 1 0 1.298021 -2.182955 0.195076 11 1 0 2.158326 -0.562776 0.195076 12 6 0 0.008115 -0.470815 0.294693 13 1 0 0.008115 0.604829 0.294693 14 6 0 -1.218811 -1.110724 0.195076 15 1 0 -1.280146 -2.182955 0.195076 16 1 0 -2.140451 -0.562776 0.195077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.395471 2.158907 2.153653 0.000000 5 H 2.125660 3.088471 2.455712 1.075644 0.000000 6 C 2.455497 2.735712 3.421302 1.396918 2.126611 7 H 2.735712 2.578166 3.801062 2.159890 3.089157 8 H 3.421302 3.801062 4.298778 2.155295 2.457152 9 C 2.200000 2.363256 2.496579 2.726045 3.227135 10 H 2.530197 2.200000 2.976038 3.248587 3.980336 11 H 2.397171 2.748346 2.200000 3.143082 3.418077 12 C 2.646661 3.045122 3.156113 2.400000 2.714121 13 H 3.021005 3.701499 3.302107 2.543142 2.400000 14 C 3.310342 3.464760 4.108216 2.743038 3.241502 15 H 3.581329 3.402981 4.475836 3.263572 3.992575 16 H 4.056809 4.334974 4.845113 3.168859 3.441795 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 3.283378 3.438360 4.078347 0.000000 10 H 3.555796 3.375441 4.447936 1.073983 0.000000 11 H 4.026558 4.306162 4.812884 1.072226 1.834422 12 C 2.629045 3.029057 3.130231 1.388811 2.145974 13 H 3.005583 3.688294 3.277377 2.112448 3.073357 14 C 2.200000 2.362317 2.483178 2.455497 2.735712 15 H 2.531075 2.200000 2.965554 2.735712 2.578166 16 H 2.411050 2.759656 2.200000 3.421302 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.154481 0.000000 13 H 2.448803 1.075644 0.000000 14 C 3.421302 1.387355 2.111491 0.000000 15 H 3.801062 2.144985 3.072666 1.073983 0.000000 16 H 4.298778 2.152839 2.447358 1.072226 1.834422 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 -1.426774 0.807947 0.229203 2 1 0 -1.462311 0.673440 1.294137 3 1 0 -2.342434 0.686532 -0.315309 4 6 0 -0.259325 1.224667 -0.411693 5 1 0 -0.283968 1.347325 -1.480036 6 6 0 0.979345 1.297902 0.229955 7 1 0 1.064011 1.187872 1.294927 8 1 0 1.869899 1.544285 -0.313991 9 6 0 -0.970246 -1.343192 0.164513 10 1 0 -1.005783 -1.477699 1.229447 11 1 0 -1.885906 -1.464607 -0.379999 12 6 0 0.238705 -1.122030 -0.482264 13 1 0 0.214062 -0.999372 -1.550607 14 6 0 1.435873 -0.853236 0.165265 15 1 0 1.520538 -0.963267 1.230237 16 1 0 2.326426 -0.606854 -0.378681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3618914 4.0812497 2.4877864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8921988571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.564307799 A.U. after 14 cycles Convg = 0.1995D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.06D-02 1.56D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.61D-03 2.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.54D-05 1.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.40D-07 6.07D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.72D-10 5.13D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.15D-12 3.39D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17202 -11.17105 -11.16847 -11.16708 -11.16234 Alpha occ. eigenvalues -- -11.15408 -1.09822 -1.02620 -0.95010 -0.87169 Alpha occ. eigenvalues -- -0.78630 -0.72407 -0.67363 -0.62391 -0.61722 Alpha occ. eigenvalues -- -0.57170 -0.55371 -0.52347 -0.50854 -0.49428 Alpha occ. eigenvalues -- -0.48075 -0.28430 -0.27936 Alpha virt. eigenvalues -- 0.13734 0.15921 0.24538 0.27493 0.29355 Alpha virt. eigenvalues -- 0.33728 0.34367 0.34468 0.35136 0.37153 Alpha virt. eigenvalues -- 0.39477 0.43294 0.44394 0.48916 0.55018 Alpha virt. eigenvalues -- 0.58492 0.63010 0.84191 0.86407 0.96312 Alpha virt. eigenvalues -- 0.96342 0.98407 0.99200 1.00057 1.03185 Alpha virt. eigenvalues -- 1.05724 1.08464 1.12164 1.17474 1.18181 Alpha virt. eigenvalues -- 1.28073 1.29303 1.30631 1.33178 1.33905 Alpha virt. eigenvalues -- 1.36507 1.38747 1.39773 1.41660 1.45594 Alpha virt. eigenvalues -- 1.47604 1.50089 1.55502 1.66234 1.71628 Alpha virt. eigenvalues -- 1.82347 1.90799 1.99044 2.24839 2.75331 Alpha virt. eigenvalues -- 2.97032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.351299 0.397507 0.393460 0.453096 -0.040062 -0.095578 2 H 0.397507 0.456510 -0.020397 -0.048937 0.001787 0.001884 3 H 0.393460 -0.020397 0.459545 -0.046153 -0.001128 0.002575 4 C 0.453096 -0.048937 -0.046153 5.425884 0.409108 0.455419 5 H -0.040062 0.001787 -0.001128 0.409108 0.455270 -0.039849 6 C -0.095578 0.001884 0.002575 0.455419 -0.039849 5.354718 7 H 0.001877 0.001289 0.000001 -0.048964 0.001785 0.397468 8 H 0.002575 0.000001 -0.000048 -0.045896 -0.001110 0.393352 9 C 0.039564 -0.013546 -0.010381 -0.044924 0.000862 -0.019061 10 H -0.009012 -0.000895 0.000203 0.001060 -0.000002 0.000277 11 H -0.012407 0.000043 -0.000886 0.000522 -0.000011 0.000107 12 C -0.044851 -0.000486 0.001067 -0.201891 -0.001929 -0.047280 13 H 0.000298 0.000033 0.000007 -0.001741 0.000342 0.000245 14 C -0.017297 0.000432 0.000070 -0.043127 0.000834 0.039517 15 H 0.000235 0.000007 -0.000002 0.001032 -0.000002 -0.009034 16 H 0.000087 -0.000005 -0.000001 0.000618 -0.000013 -0.012033 7 8 9 10 11 12 1 C 0.001877 0.002575 0.039564 -0.009012 -0.012407 -0.044851 2 H 0.001289 0.000001 -0.013546 -0.000895 0.000043 -0.000486 3 H 0.000001 -0.000048 -0.010381 0.000203 -0.000886 0.001067 4 C -0.048964 -0.045896 -0.044924 0.001060 0.000522 -0.201891 5 H 0.001785 -0.001110 0.000862 -0.000002 -0.000011 -0.001929 6 C 0.397468 0.393352 -0.019061 0.000277 0.000107 -0.047280 7 H 0.457413 -0.020442 0.000499 0.000010 -0.000006 -0.000582 8 H -0.020442 0.459806 0.000087 -0.000003 -0.000001 0.001005 9 C 0.000499 0.000087 5.370214 0.399133 0.395022 0.451422 10 H 0.000010 -0.000003 0.399133 0.462995 -0.020278 -0.053524 11 H -0.000006 -0.000001 0.395022 -0.020278 0.455936 -0.045810 12 C -0.000582 0.001005 0.451422 -0.053524 -0.045810 5.406198 13 H 0.000036 0.000015 -0.040486 0.001939 -0.001075 0.407708 14 C -0.013491 -0.010657 -0.091687 0.001732 0.002503 0.450414 15 H -0.000910 0.000206 0.001741 0.001524 0.000005 -0.053379 16 H 0.000070 -0.000879 0.002510 0.000005 -0.000048 -0.046018 13 14 15 16 1 C 0.000298 -0.017297 0.000235 0.000087 2 H 0.000033 0.000432 0.000007 -0.000005 3 H 0.000007 0.000070 -0.000002 -0.000001 4 C -0.001741 -0.043127 0.001032 0.000618 5 H 0.000342 0.000834 -0.000002 -0.000013 6 C 0.000245 0.039517 -0.009034 -0.012033 7 H 0.000036 -0.013491 -0.000910 0.000070 8 H 0.000015 -0.010657 0.000206 -0.000879 9 C -0.040486 -0.091687 0.001741 0.002510 10 H 0.001939 0.001732 0.001524 0.000005 11 H -0.001075 0.002503 0.000005 -0.000048 12 C 0.407708 0.450414 -0.053379 -0.046018 13 H 0.452807 -0.040744 0.001942 -0.001089 14 C -0.040744 5.366422 0.398991 0.394890 15 H 0.001942 0.398991 0.461945 -0.020215 16 H -0.001089 0.394890 -0.020215 0.455441 Mulliken atomic charges: 1 1 C -0.420792 2 H 0.224771 3 H 0.222067 4 C -0.265107 5 H 0.214119 6 C -0.422730 7 H 0.223946 8 H 0.221989 9 C -0.440971 10 H 0.214834 11 H 0.226384 12 C -0.222065 13 H 0.219764 14 C -0.438801 15 H 0.215913 16 H 0.226678 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026046 4 C -0.050988 6 C 0.023206 9 C 0.000247 12 C -0.002301 14 C 0.003790 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.858180 2 H 0.374789 3 H 0.498971 4 C -0.478821 5 H 0.437122 6 C -0.858607 7 H 0.373854 8 H 0.495559 9 C -0.889940 10 H 0.400640 11 H 0.479480 12 C -0.379999 13 H 0.408782 14 C -0.888445 15 H 0.401827 16 H 0.482966 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015581 2 H 0.000000 3 H 0.000000 4 C -0.041699 5 H 0.000000 6 C 0.010806 7 H 0.000000 8 H 0.000000 9 C -0.009820 10 H 0.000000 11 H 0.000000 12 C 0.028783 13 H 0.000000 14 C -0.003651 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0249 Y= -0.0854 Z= 0.0769 Tot= 0.1176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7830 YY= -47.4095 ZZ= -35.6496 XY= 2.3862 XZ= 0.2225 YZ= -1.1021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8310 YY= -7.7955 ZZ= 3.9644 XY= 2.3862 XZ= 0.2225 YZ= -1.1021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2589 YYY= -0.4550 ZZZ= 1.2718 XYY= 0.3139 XXY= 0.3941 XXZ= -1.7648 XZZ= 0.0587 YZZ= -0.2790 YYZ= 0.0012 XYZ= -0.3981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.2775 YYYY= -402.1507 ZZZZ= -91.4363 XXXY= 10.6056 XXXZ= 1.0901 YYYX= 9.7797 YYYZ= -5.4617 ZZZX= 0.5235 ZZZY= -2.5964 XXYY= -120.4700 XXZZ= -69.8540 YYZZ= -73.5398 XXYZ= -1.8058 YYXZ= 0.3963 ZZXY= 1.1453 N-N= 2.308921988571D+02 E-N=-9.999808177772D+02 KE= 2.311927864933D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.697 4.305 62.002 0.537 -2.560 48.042 Calling FoFJK, ICntrl= 100147 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 -0.026765400 0.012006770 0.018736950 2 1 -0.000361538 0.002267425 -0.013623254 3 1 -0.001069977 -0.000970147 -0.009488163 4 6 -0.001271948 -0.027943817 -0.062978053 5 1 0.000036734 -0.001326386 -0.000844275 6 6 0.026359759 0.012627220 0.017749855 7 1 0.000430530 0.002249649 -0.013637182 8 1 0.001189609 -0.000915401 -0.010063293 9 6 -0.021782222 0.014601009 -0.016829297 10 1 0.000344862 0.001257963 0.007079548 11 1 -0.001730678 -0.000854427 0.013704642 12 6 0.001366659 -0.026049693 0.067564332 13 1 -0.000062608 -0.001514027 0.000184932 14 6 0.022059548 0.014192408 -0.017684440 15 1 -0.000378651 0.001276267 0.007032007 16 1 0.001635323 -0.000904813 0.013095691 ------------------------------------------------------------------- Cartesian Forces: Max 0.067564332 RMS 0.017911141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020771588 RMS 0.003725368 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03006 0.00280 0.00412 0.00504 0.00718 Eigenvalues --- 0.00837 0.01091 0.01102 0.01166 0.01201 Eigenvalues --- 0.01209 0.01238 0.01283 0.01312 0.01366 Eigenvalues --- 0.01430 0.01569 0.02139 0.02189 0.02717 Eigenvalues --- 0.04253 0.04433 0.04576 0.04702 0.04752 Eigenvalues --- 0.05256 0.05400 0.07848 0.19076 0.23827 Eigenvalues --- 0.24342 0.25847 0.26893 0.27174 0.27376 Eigenvalues --- 0.27678 0.28096 0.28477 0.30238 0.34142 Eigenvalues --- 0.35229 0.35972 Eigenvectors required to have negative eigenvalues: R4 R20 R21 R9 R5 1 -0.28533 0.28523 0.17166 -0.17041 -0.17027 R24 R22 R6 D4 D41 1 0.16604 0.14935 -0.14505 0.13854 0.13784 RFO step: Lambda0=6.664668747D-10 Lambda=-2.71414247D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.01338577 RMS(Int)= 0.00034002 Iteration 2 RMS(Cart)= 0.00021104 RMS(Int)= 0.00025550 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00372 0.00000 -0.00356 -0.00363 2.02590 R2 2.02621 -0.00113 0.00000 -0.00086 -0.00085 2.02536 R3 2.63706 -0.02016 0.00000 -0.02818 -0.02821 2.60885 R4 4.15740 0.00335 0.00000 0.00272 0.00298 4.16038 R5 4.78138 0.00218 0.00000 0.01014 0.01017 4.79155 R6 4.53000 0.00621 0.00000 0.06329 0.06317 4.59316 R7 5.00147 -0.00399 0.00000 0.04369 0.04381 5.04528 R8 4.46591 0.00437 0.00000 0.05132 0.05137 4.51727 R9 4.71785 0.00409 0.00000 0.03462 0.03455 4.75240 R10 2.03267 -0.00164 0.00000 -0.00057 -0.00127 2.03141 R11 2.63979 -0.02077 0.00000 -0.02990 -0.02997 2.60982 R12 5.15148 -0.00417 0.00000 0.03167 0.03162 5.18309 R13 4.53534 0.01088 0.00000 0.12170 0.12155 4.65689 R14 4.80584 0.00991 0.00000 0.12392 0.12387 4.92972 R15 5.18359 -0.00511 0.00000 0.02242 0.02235 5.20594 R16 5.12894 0.00841 0.00000 0.09729 0.09743 5.22638 R17 2.02953 -0.00362 0.00000 -0.00347 -0.00356 2.02597 R18 2.02621 -0.00135 0.00000 -0.00114 -0.00114 2.02507 R19 4.96817 -0.00299 0.00000 0.05346 0.05357 5.02174 R20 4.15740 0.00339 0.00000 0.00285 0.00311 4.16050 R21 4.78304 0.00221 0.00000 0.00968 0.00969 4.79273 R22 4.55622 0.00585 0.00000 0.05725 0.05715 4.61338 R23 4.46413 0.00438 0.00000 0.05195 0.05200 4.51613 R24 4.69253 0.00444 0.00000 0.04041 0.04034 4.73286 R25 2.02953 -0.00207 0.00000 -0.00099 -0.00100 2.02853 R26 2.02621 -0.00262 0.00000 -0.00272 -0.00265 2.02356 R27 2.62447 -0.01854 0.00000 -0.02375 -0.02364 2.60083 R28 2.03267 -0.00243 0.00000 -0.00198 -0.00221 2.03046 R29 2.62172 -0.01796 0.00000 -0.02218 -0.02198 2.59974 R30 2.02953 -0.00217 0.00000 -0.00105 -0.00105 2.02849 R31 2.02621 -0.00242 0.00000 -0.00243 -0.00238 2.02383 A1 2.05005 -0.00016 0.00000 -0.00494 -0.00560 2.04444 A2 2.11821 0.00039 0.00000 -0.00267 -0.00381 2.11440 A3 1.04763 0.00217 0.00000 0.02809 0.02816 1.07579 A4 1.69806 0.00079 0.00000 0.02069 0.02077 1.71883 A5 1.76812 -0.00036 0.00000 0.01872 0.01869 1.78681 A6 2.11183 -0.00063 0.00000 0.00193 0.00110 2.11293 A7 1.81374 0.00059 0.00000 0.01372 0.01369 1.82743 A8 1.15931 0.00217 0.00000 0.02505 0.02510 1.18441 A9 1.89473 -0.00109 0.00000 0.01308 0.01309 1.90782 A10 1.88822 0.00190 0.00000 0.01918 0.01926 1.90748 A11 1.90352 0.00141 0.00000 0.01830 0.01840 1.92192 A12 0.76114 -0.00155 0.00000 -0.00744 -0.00754 0.75359 A13 0.85374 -0.00391 0.00000 -0.01070 -0.01083 0.84292 A14 0.87748 -0.00457 0.00000 -0.01550 -0.01557 0.86191 A15 2.06126 0.00089 0.00000 -0.00059 -0.00089 2.06037 A16 2.14901 -0.00248 0.00000 -0.00676 -0.00729 2.14171 A17 1.67122 -0.00211 0.00000 -0.02441 -0.02457 1.64665 A18 1.76624 -0.00445 0.00000 -0.02334 -0.02349 1.74275 A19 2.06071 0.00099 0.00000 0.00001 -0.00028 2.06043 A20 1.88744 -0.00134 0.00000 -0.00966 -0.00969 1.87774 A21 1.22302 0.00104 0.00000 0.00417 0.00415 1.22717 A22 1.88541 -0.00119 0.00000 -0.00870 -0.00878 1.87663 A23 1.75538 -0.00421 0.00000 -0.02033 -0.02046 1.73493 A24 1.65740 -0.00171 0.00000 -0.02031 -0.02049 1.63691 A25 0.82225 -0.00412 0.00000 -0.01717 -0.01716 0.80509 A26 0.93122 -0.00671 0.00000 -0.01622 -0.01625 0.91497 A27 0.81851 -0.00391 0.00000 -0.01583 -0.01588 0.80263 A28 2.11766 0.00037 0.00000 -0.00283 -0.00388 2.11378 A29 2.11239 -0.00062 0.00000 0.00199 0.00118 2.11357 A30 1.90106 0.00173 0.00000 0.01594 0.01598 1.91704 A31 1.91564 0.00125 0.00000 0.01496 0.01505 1.93069 A32 2.05005 -0.00015 0.00000 -0.00481 -0.00553 2.04452 A33 1.76862 -0.00040 0.00000 0.01863 0.01860 1.78722 A34 1.04689 0.00216 0.00000 0.02829 0.02837 1.07526 A35 1.69646 0.00080 0.00000 0.02115 0.02124 1.71770 A36 1.88395 -0.00089 0.00000 0.01561 0.01564 1.89959 A37 1.80100 0.00076 0.00000 0.01641 0.01642 1.81742 A38 1.14771 0.00231 0.00000 0.02766 0.02771 1.17542 A39 0.85660 -0.00395 0.00000 -0.01135 -0.01147 0.84513 A40 0.87869 -0.00452 0.00000 -0.01585 -0.01590 0.86279 A41 0.75908 -0.00150 0.00000 -0.00695 -0.00704 0.75204 A42 0.77227 -0.00176 0.00000 -0.00949 -0.00957 0.76270 A43 0.86521 -0.00462 0.00000 -0.01471 -0.01486 0.85036 A44 1.18749 0.00147 0.00000 0.01020 0.01022 1.19771 A45 1.73307 0.00151 0.00000 0.02732 0.02735 1.76041 A46 1.84208 0.00106 0.00000 0.02099 0.02101 1.86308 A47 0.84583 -0.00428 0.00000 -0.01137 -0.01148 0.83434 A48 1.84856 -0.00013 0.00000 0.00005 0.00002 1.84859 A49 1.07593 0.00299 0.00000 0.03749 0.03755 1.11348 A50 1.83328 0.00102 0.00000 0.02289 0.02316 1.85643 A51 1.91367 -0.00164 0.00000 -0.00110 -0.00124 1.91243 A52 1.79470 -0.00018 0.00000 0.02585 0.02597 1.82067 A53 2.05005 0.00018 0.00000 -0.00473 -0.00518 2.04487 A54 2.10660 0.00003 0.00000 -0.00135 -0.00206 2.10454 A55 2.12341 -0.00055 0.00000 0.00071 -0.00048 2.12294 A56 0.81508 -0.00439 0.00000 -0.01800 -0.01801 0.79707 A57 0.96823 -0.00813 0.00000 -0.02374 -0.02361 0.94462 A58 1.74104 -0.00110 0.00000 0.00048 0.00042 1.74146 A59 1.85070 -0.00535 0.00000 -0.03565 -0.03572 1.81498 A60 0.81810 -0.00460 0.00000 -0.01915 -0.01910 0.79900 A61 1.71980 -0.00203 0.00000 -0.02791 -0.02827 1.69153 A62 1.07778 0.00149 0.00000 0.01542 0.01536 1.09313 A63 1.73299 -0.00244 0.00000 -0.03185 -0.03218 1.70081 A64 1.83967 -0.00511 0.00000 -0.03259 -0.03263 1.80704 A65 1.74219 -0.00124 0.00000 -0.00026 -0.00028 1.74192 A66 2.04965 0.00087 0.00000 0.00002 -0.00036 2.04929 A67 2.17081 -0.00233 0.00000 -0.00822 -0.00908 2.16173 A68 2.05019 0.00072 0.00000 -0.00073 -0.00110 2.04909 A69 0.86161 -0.00458 0.00000 -0.01383 -0.01400 0.84761 A70 0.84469 -0.00434 0.00000 -0.01110 -0.01122 0.83347 A71 1.91229 -0.00159 0.00000 -0.00079 -0.00094 1.91135 A72 1.80546 -0.00039 0.00000 0.02324 0.02337 1.82883 A73 0.77501 -0.00183 0.00000 -0.01021 -0.01030 0.76471 A74 1.82840 0.00125 0.00000 0.02452 0.02455 1.85295 A75 1.18828 0.00147 0.00000 0.00992 0.00993 1.19821 A76 1.74649 0.00133 0.00000 0.02436 0.02436 1.77086 A77 1.82121 0.00119 0.00000 0.02622 0.02649 1.84770 A78 1.85097 -0.00017 0.00000 -0.00074 -0.00077 1.85020 A79 1.08723 0.00285 0.00000 0.03492 0.03498 1.12221 A80 2.10714 0.00001 0.00000 -0.00137 -0.00211 2.10503 A81 2.12286 -0.00055 0.00000 0.00072 -0.00047 2.12239 A82 2.05005 0.00019 0.00000 -0.00476 -0.00519 2.04486 D1 -3.13618 0.00168 0.00000 0.02650 0.02648 -3.10970 D2 0.17610 0.00573 0.00000 0.07734 0.07730 0.25341 D3 1.91729 0.00168 0.00000 0.03467 0.03482 1.95211 D4 1.09446 0.00585 0.00000 0.05406 0.05395 1.14842 D5 -0.08124 -0.00391 0.00000 -0.05322 -0.05325 -0.13450 D6 -3.05214 0.00014 0.00000 -0.00238 -0.00243 -3.05457 D7 -1.31095 -0.00390 0.00000 -0.04505 -0.04492 -1.35587 D8 -2.13378 0.00026 0.00000 -0.02566 -0.02578 -2.15956 D9 2.00485 -0.00189 0.00000 -0.01623 -0.01611 1.98874 D10 -0.96605 0.00217 0.00000 0.03461 0.03471 -0.93134 D11 0.77514 -0.00188 0.00000 -0.00806 -0.00777 0.76736 D12 -0.04769 0.00228 0.00000 0.01133 0.01136 -0.03633 D13 1.19944 -0.00072 0.00000 -0.01371 -0.01363 1.18581 D14 -1.77146 0.00333 0.00000 0.03713 0.03719 -1.73426 D15 -0.03027 -0.00071 0.00000 -0.00554 -0.00529 -0.03556 D16 -0.85310 0.00345 0.00000 0.01385 0.01384 -0.83926 D17 -2.58662 -0.00103 0.00000 0.01316 0.01293 -2.57370 D18 -1.53005 -0.00070 0.00000 0.00750 0.00736 -1.52269 D19 3.09041 0.00096 0.00000 0.01073 0.01056 3.10098 D20 -1.05584 -0.00080 0.00000 -0.00363 -0.00372 -1.05955 D21 1.52755 -0.00014 0.00000 0.00256 0.00254 1.53009 D22 2.58412 0.00019 0.00000 -0.00310 -0.00303 2.58110 D23 0.92140 0.00185 0.00000 0.00013 0.00018 0.92158 D24 3.05834 0.00009 0.00000 -0.01424 -0.01410 3.04424 D25 -3.14091 0.00043 0.00000 0.00681 0.00664 -3.13427 D26 -2.08433 0.00077 0.00000 0.00115 0.00107 -2.08326 D27 2.53613 0.00243 0.00000 0.00438 0.00428 2.54041 D28 -1.61012 0.00067 0.00000 -0.00999 -0.01000 -1.62012 D29 2.12360 -0.00146 0.00000 0.00457 0.00436 2.12796 D30 -3.10301 -0.00112 0.00000 -0.00109 -0.00121 -3.10423 D31 1.51745 0.00054 0.00000 0.00214 0.00199 1.51944 D32 -2.62880 -0.00122 0.00000 -0.01223 -0.01229 -2.64109 D33 -0.17604 -0.00578 0.00000 -0.07753 -0.07749 -0.25354 D34 3.05211 -0.00020 0.00000 0.00168 0.00171 3.05383 D35 0.97182 -0.00232 0.00000 -0.03639 -0.03647 0.93534 D36 1.77871 -0.00347 0.00000 -0.03918 -0.03926 1.73944 D37 3.13619 -0.00171 0.00000 -0.02665 -0.02661 3.10958 D38 0.08116 0.00386 0.00000 0.05256 0.05259 0.13375 D39 -1.99913 0.00175 0.00000 0.01449 0.01441 -1.98473 D40 -1.19224 0.00059 0.00000 0.01170 0.01162 -1.18063 D41 -1.09983 -0.00582 0.00000 -0.05271 -0.05260 -1.15244 D42 2.12832 -0.00024 0.00000 0.02650 0.02660 2.15492 D43 0.04803 -0.00236 0.00000 -0.01157 -0.01159 0.03644 D44 0.85492 -0.00351 0.00000 -0.01436 -0.01438 0.84054 D45 -1.92460 -0.00154 0.00000 -0.03278 -0.03291 -1.95751 D46 1.30356 0.00403 0.00000 0.04642 0.04630 1.34985 D47 -0.77674 0.00192 0.00000 0.00836 0.00811 -0.76863 D48 0.03015 0.00076 0.00000 0.00557 0.00532 0.03547 D49 -2.48866 -0.00269 0.00000 -0.00670 -0.00658 -2.49524 D50 -1.44434 -0.00073 0.00000 -0.00699 -0.00679 -1.45113 D51 -3.08793 -0.00071 0.00000 -0.00467 -0.00453 -3.09247 D52 -0.89418 -0.00149 0.00000 0.00470 0.00456 -0.88963 D53 1.62341 -0.00101 0.00000 0.00832 0.00829 1.63170 D54 2.66773 0.00095 0.00000 0.00802 0.00808 2.67581 D55 1.02414 0.00097 0.00000 0.01035 0.01033 1.03447 D56 -3.06530 0.00019 0.00000 0.01971 0.01942 -3.04588 D57 3.14085 -0.00040 0.00000 -0.00476 -0.00473 3.13612 D58 -2.09802 0.00156 0.00000 -0.00505 -0.00493 -2.10295 D59 2.54157 0.00159 0.00000 -0.00273 -0.00268 2.53889 D60 -1.54786 0.00081 0.00000 0.00664 0.00641 -1.54145 D61 2.06090 -0.00072 0.00000 0.00094 0.00098 2.06188 D62 3.10522 0.00124 0.00000 0.00065 0.00077 3.10600 D63 1.46163 0.00127 0.00000 0.00297 0.00303 1.46465 D64 -2.62781 0.00049 0.00000 0.01234 0.01211 -2.61569 D65 -1.61537 0.00087 0.00000 -0.01061 -0.01056 -1.62593 D66 -2.66604 -0.00106 0.00000 -0.00878 -0.00881 -2.67484 D67 -1.01830 -0.00116 0.00000 -0.01230 -0.01228 -1.03057 D68 3.06534 -0.00027 0.00000 -0.02041 -0.02008 3.04526 D69 2.49125 0.00277 0.00000 0.00655 0.00642 2.49767 D70 1.44059 0.00085 0.00000 0.00839 0.00817 1.44876 D71 3.08833 0.00074 0.00000 0.00487 0.00470 3.09303 D72 0.88878 0.00164 0.00000 -0.00325 -0.00310 0.88568 D73 -2.05433 0.00054 0.00000 -0.00288 -0.00289 -2.05722 D74 -3.10499 -0.00138 0.00000 -0.00105 -0.00114 -3.10613 D75 -1.45725 -0.00149 0.00000 -0.00457 -0.00461 -1.46186 D76 2.62639 -0.00059 0.00000 -0.01268 -0.01241 2.61398 D77 -3.14085 0.00054 0.00000 0.00507 0.00500 -3.13585 D78 2.09168 -0.00138 0.00000 0.00690 0.00675 2.09842 D79 -2.54377 -0.00149 0.00000 0.00338 0.00328 -2.54049 D80 1.53987 -0.00059 0.00000 -0.00473 -0.00453 1.53534 D81 1.53259 0.00050 0.00000 -0.00848 -0.00835 1.52424 D82 2.58417 0.00113 0.00000 -0.01238 -0.01220 2.57197 D83 1.06050 0.00060 0.00000 0.00202 0.00212 1.06263 D84 -3.09005 -0.00090 0.00000 -0.01038 -0.01026 -3.10031 D85 -2.58634 -0.00029 0.00000 0.00297 0.00293 -2.58341 D86 -1.53475 0.00034 0.00000 -0.00092 -0.00092 -1.53568 D87 -3.05842 -0.00019 0.00000 0.01348 0.01340 -3.04502 D88 -0.92580 -0.00170 0.00000 0.00107 0.00102 -0.92478 D89 2.08932 -0.00093 0.00000 -0.00260 -0.00252 2.08681 D90 3.14091 -0.00030 0.00000 -0.00649 -0.00637 3.13454 D91 1.61724 -0.00083 0.00000 0.00791 0.00796 1.62520 D92 -2.53332 -0.00234 0.00000 -0.00450 -0.00442 -2.53774 D93 3.10327 0.00098 0.00000 0.00069 0.00083 3.10410 D94 -2.12833 0.00161 0.00000 -0.00321 -0.00302 -2.13135 D95 2.63119 0.00108 0.00000 0.01119 0.01131 2.64249 D96 -1.51937 -0.00043 0.00000 -0.00121 -0.00107 -1.52045 D97 -0.77521 0.00250 0.00000 0.01344 0.01293 -0.76228 D98 0.05372 -0.00251 0.00000 -0.01144 -0.01140 0.04232 D99 -1.86653 0.00193 0.00000 0.01015 0.01002 -1.85651 D100 1.10086 -0.00301 0.00000 -0.05134 -0.05136 1.04951 D101 0.02694 0.00090 0.00000 0.00865 0.00825 0.03520 D102 0.85587 -0.00411 0.00000 -0.01623 -0.01607 0.83980 D103 -1.06438 0.00033 0.00000 0.00536 0.00535 -1.05903 D104 1.90302 -0.00461 0.00000 -0.05613 -0.05603 1.84699 D105 -2.05563 0.00021 0.00000 -0.00959 -0.00996 -2.06559 D106 -1.22671 -0.00480 0.00000 -0.03447 -0.03429 -1.26099 D107 3.13622 -0.00036 0.00000 -0.01287 -0.01286 3.12336 D108 -0.17956 -0.00530 0.00000 -0.07436 -0.07424 -0.25381 D109 1.17303 0.00498 0.00000 0.06543 0.06513 1.23817 D110 2.00196 -0.00003 0.00000 0.04055 0.04081 2.04277 D111 0.08171 0.00441 0.00000 0.06214 0.06223 0.14394 D112 3.04911 -0.00053 0.00000 0.00065 0.00085 3.04996 D113 -0.05340 0.00245 0.00000 0.01127 0.01123 -0.04218 D114 -0.85551 0.00408 0.00000 0.01628 0.01606 -0.83945 D115 1.22062 0.00484 0.00000 0.03598 0.03578 1.25640 D116 -2.00814 0.00007 0.00000 -0.03943 -0.03972 -2.04786 D117 0.77502 -0.00249 0.00000 -0.01363 -0.01304 0.76198 D118 -0.02709 -0.00085 0.00000 -0.00862 -0.00821 -0.03530 D119 2.04905 -0.00009 0.00000 0.01108 0.01151 2.06056 D120 -1.17971 -0.00487 0.00000 -0.06433 -0.06400 -1.24370 D121 -1.09440 0.00285 0.00000 0.04936 0.04940 -1.04500 D122 -1.89652 0.00448 0.00000 0.05437 0.05424 -1.84228 D123 0.17962 0.00524 0.00000 0.07407 0.07395 0.25357 D124 -3.04914 0.00046 0.00000 -0.00134 -0.00155 -3.05069 D125 1.87294 -0.00208 0.00000 -0.01208 -0.01190 1.86104 D126 1.07083 -0.00045 0.00000 -0.00707 -0.00707 1.06376 D127 -3.13622 0.00031 0.00000 0.01263 0.01265 -3.12357 D128 -0.08179 -0.00446 0.00000 -0.06278 -0.06286 -0.14464 Item Value Threshold Converged? Maximum Force 0.020772 0.000450 NO RMS Force 0.003725 0.000300 NO Maximum Displacement 0.075128 0.001800 NO RMS Displacement 0.013473 0.001200 NO Predicted change in Energy=-1.365090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237488 -0.919277 -1.996465 2 1 0 1.298096 -1.989310 -2.022401 3 1 0 2.161403 -0.376574 -2.019981 4 6 0 0.026191 -0.269384 -2.124152 5 1 0 0.026482 0.805586 -2.121117 6 6 0 -1.186125 -0.918923 -1.998815 7 1 0 -1.246556 -1.988994 -2.025069 8 1 0 -2.109911 -0.376350 -2.023391 9 6 0 1.224426 -1.104995 0.197228 10 1 0 1.285511 -2.176681 0.204853 11 1 0 2.147122 -0.562522 0.229089 12 6 0 0.009802 -0.471912 0.331779 13 1 0 0.009545 0.602559 0.334449 14 6 0 -1.203866 -1.105062 0.194875 15 1 0 -1.265168 -2.176714 0.202102 16 1 0 -2.126629 -0.562356 0.225647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072062 0.000000 3 H 1.071774 1.829269 0.000000 4 C 1.380545 2.141552 2.140437 0.000000 5 H 2.111215 3.072164 2.442462 1.074974 0.000000 6 C 2.423615 2.705114 3.391245 1.381059 2.111707 7 H 2.704735 2.544654 3.770161 2.141673 3.072382 8 H 3.391250 3.770432 4.271316 2.141151 2.443501 9 C 2.201580 2.390438 2.514863 2.742775 3.234210 10 H 2.535581 2.235157 2.992901 3.263117 3.986127 11 H 2.430597 2.797459 2.256789 3.181512 3.448522 12 C 2.669845 3.082914 3.188926 2.464322 2.765679 13 H 3.042531 3.732679 3.336546 2.608693 2.464004 14 C 3.285833 3.458037 4.094059 2.754865 3.244711 15 H 3.560637 3.399097 4.463132 3.273679 3.994975 16 H 4.047525 4.338048 4.844025 3.200316 3.466187 6 7 8 9 10 6 C 0.000000 7 H 1.072097 0.000000 8 H 1.071620 1.829209 0.000000 9 C 3.266189 3.438868 4.071839 0.000000 10 H 3.542188 3.379222 4.442427 1.073453 0.000000 11 H 4.025061 4.316608 4.819819 1.070821 1.829882 12 C 2.657392 3.071597 3.170038 1.376302 2.133021 13 H 3.031280 3.723072 3.318097 2.100120 3.060892 14 C 2.201644 2.389834 2.504524 2.428293 2.710252 15 H 2.536203 2.235145 2.984580 2.710477 2.550681 16 H 2.441295 2.806340 2.256778 3.394824 3.774808 11 12 13 14 15 11 H 0.000000 12 C 2.141702 0.000000 13 H 2.436750 1.074475 0.000000 14 C 3.394796 1.375722 2.099480 0.000000 15 H 3.774926 2.132772 3.060517 1.073428 0.000000 16 H 4.273752 2.140977 2.435591 1.070966 1.829978 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 1.526964 0.565814 0.220974 2 1 0 1.476405 0.661823 1.287530 3 1 0 2.035333 1.341541 -0.316155 4 6 0 1.129040 -0.595232 -0.411115 5 1 0 1.228884 -0.648550 -1.480113 6 6 0 0.385133 -1.571973 0.221263 7 1 0 0.277720 -1.582820 1.287911 8 1 0 0.022321 -2.425676 -0.315327 9 6 0 -0.419539 1.593103 0.168465 10 1 0 -0.499444 1.705364 1.233037 11 1 0 0.039699 2.393750 -0.374420 12 6 0 -1.050471 0.553029 -0.475258 13 1 0 -0.950614 0.499082 -1.543722 14 6 0 -1.563615 -0.548788 0.169174 15 1 0 -1.700934 -0.544612 1.233775 16 1 0 -1.974441 -1.375626 -0.373530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4480674 4.0086453 2.4831871 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2427485120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.577923441 A.U. after 15 cycles Convg = 0.2160D-08 -V/T = 2.0011 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 -0.011512653 0.006369080 0.016933375 2 1 0.000054028 0.000481410 -0.010757917 3 1 -0.000364074 -0.000873213 -0.007753079 4 6 -0.000597854 -0.015149438 -0.048373736 5 1 0.000013040 -0.000255647 -0.001477363 6 6 0.010920949 0.006579475 0.016301366 7 1 -0.000027384 0.000494465 -0.010759326 8 1 0.000359338 -0.000785319 -0.008231878 9 6 -0.009230872 0.009078881 -0.015819914 10 1 0.000598544 0.000487561 0.005254671 11 1 -0.000438577 -0.000508873 0.011384381 12 6 0.000632182 -0.014787007 0.051886313 13 1 -0.000013946 -0.000002140 0.001641698 14 6 0.009764688 0.008970941 -0.016330877 15 1 -0.000609258 0.000482809 0.005223777 16 1 0.000451850 -0.000582986 0.010878509 ------------------------------------------------------------------- Cartesian Forces: Max 0.051886313 RMS 0.012829951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008822401 RMS 0.002046715 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 --- -0.03004 0.00280 0.00419 0.00490 0.00740 Eigenvalues --- 0.00836 0.01091 0.01101 0.01166 0.01200 Eigenvalues --- 0.01207 0.01238 0.01282 0.01311 0.01352 Eigenvalues --- 0.01429 0.01568 0.02090 0.02187 0.02715 Eigenvalues --- 0.04249 0.04429 0.04573 0.04699 0.04749 Eigenvalues --- 0.05250 0.05393 0.07834 0.19066 0.23823 Eigenvalues --- 0.24340 0.25842 0.26892 0.27171 0.27372 Eigenvalues --- 0.27675 0.28092 0.28469 0.30223 0.34130 Eigenvalues --- 0.35241 0.36084 Eigenvectors required to have negative eigenvalues: R4 R20 R21 R9 R5 1 -0.28575 0.28566 0.17177 -0.17162 -0.17040 R24 R22 R6 D4 D41 1 0.16728 0.15055 -0.14629 0.13665 0.13602 RFO step: Lambda0=9.870541884D-13 Lambda=-1.84868622D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.01242298 RMS(Int)= 0.00036549 Iteration 2 RMS(Cart)= 0.00021422 RMS(Int)= 0.00028048 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02590 -0.00158 0.00000 -0.00061 -0.00065 2.02525 R2 2.02536 -0.00049 0.00000 0.00023 0.00035 2.02571 R3 2.60885 -0.00858 0.00000 -0.00830 -0.00828 2.60057 R4 4.16038 0.00155 0.00000 -0.01005 -0.00997 4.15041 R5 4.79155 0.00120 0.00000 -0.00464 -0.00466 4.78689 R6 4.59316 0.00428 0.00000 0.05981 0.05966 4.65282 R7 5.04528 -0.00016 0.00000 0.04900 0.04897 5.09424 R8 4.51727 0.00321 0.00000 0.04400 0.04409 4.56136 R9 4.75240 0.00267 0.00000 0.02837 0.02822 4.78062 R10 2.03141 -0.00064 0.00000 -0.00011 -0.00083 2.03057 R11 2.60982 -0.00882 0.00000 -0.00891 -0.00893 2.60089 R12 5.18309 -0.00057 0.00000 0.03053 0.03035 5.21345 R13 4.65689 0.00768 0.00000 0.11781 0.11799 4.77488 R14 4.92972 0.00741 0.00000 0.13463 0.13474 5.06446 R15 5.20594 -0.00120 0.00000 0.02276 0.02256 5.22850 R16 5.22638 0.00620 0.00000 0.09964 0.09997 5.32635 R17 2.02597 -0.00154 0.00000 -0.00062 -0.00067 2.02530 R18 2.02507 -0.00059 0.00000 0.00019 0.00029 2.02536 R19 5.02174 0.00050 0.00000 0.05726 0.05723 5.07898 R20 4.16050 0.00156 0.00000 -0.00994 -0.00986 4.15065 R21 4.79273 0.00119 0.00000 -0.00517 -0.00520 4.78753 R22 4.61338 0.00397 0.00000 0.05387 0.05375 4.66713 R23 4.51613 0.00324 0.00000 0.04462 0.04469 4.56082 R24 4.73286 0.00298 0.00000 0.03415 0.03399 4.76685 R25 2.02853 -0.00087 0.00000 0.00023 0.00030 2.02883 R26 2.02356 -0.00113 0.00000 -0.00020 -0.00001 2.02355 R27 2.60083 -0.00790 0.00000 -0.00619 -0.00599 2.59485 R28 2.03046 -0.00098 0.00000 -0.00032 -0.00051 2.02995 R29 2.59974 -0.00767 0.00000 -0.00557 -0.00529 2.59445 R30 2.02849 -0.00092 0.00000 0.00023 0.00031 2.02880 R31 2.02383 -0.00104 0.00000 -0.00017 0.00001 2.02384 A1 2.04444 -0.00029 0.00000 -0.00511 -0.00599 2.03846 A2 2.11440 -0.00004 0.00000 -0.00606 -0.00719 2.10721 A3 1.07579 0.00164 0.00000 0.02818 0.02834 1.10414 A4 1.71883 0.00087 0.00000 0.02336 0.02344 1.74227 A5 1.78681 0.00037 0.00000 0.02146 0.02149 1.80830 A6 2.11293 -0.00029 0.00000 -0.00040 -0.00133 2.11159 A7 1.82743 0.00061 0.00000 0.01750 0.01749 1.84493 A8 1.18441 0.00157 0.00000 0.02723 0.02737 1.21178 A9 1.90782 -0.00004 0.00000 0.01708 0.01713 1.92495 A10 1.90748 0.00132 0.00000 0.01921 0.01924 1.92672 A11 1.92192 0.00111 0.00000 0.01812 0.01818 1.94010 A12 0.75359 -0.00085 0.00000 -0.00514 -0.00531 0.74829 A13 0.84292 -0.00186 0.00000 -0.00673 -0.00689 0.83603 A14 0.86191 -0.00224 0.00000 -0.01212 -0.01224 0.84966 A15 2.06037 0.00030 0.00000 -0.00187 -0.00209 2.05828 A16 2.14171 -0.00123 0.00000 -0.00585 -0.00646 2.13525 A17 1.64665 -0.00158 0.00000 -0.02526 -0.02536 1.62128 A18 1.74275 -0.00246 0.00000 -0.02083 -0.02095 1.72180 A19 2.06043 0.00034 0.00000 -0.00156 -0.00179 2.05864 A20 1.87774 -0.00078 0.00000 -0.00640 -0.00648 1.87126 A21 1.22717 0.00055 0.00000 0.00691 0.00686 1.23403 A22 1.87663 -0.00071 0.00000 -0.00579 -0.00591 1.87072 A23 1.73493 -0.00228 0.00000 -0.01818 -0.01828 1.71664 A24 1.63691 -0.00132 0.00000 -0.02179 -0.02192 1.61499 A25 0.80509 -0.00210 0.00000 -0.01430 -0.01433 0.79076 A26 0.91497 -0.00309 0.00000 -0.00951 -0.00959 0.90538 A27 0.80263 -0.00200 0.00000 -0.01331 -0.01339 0.78924 A28 2.11378 -0.00005 0.00000 -0.00603 -0.00710 2.10668 A29 2.11357 -0.00028 0.00000 -0.00040 -0.00131 2.11225 A30 1.91704 0.00114 0.00000 0.01615 0.01614 1.93318 A31 1.93069 0.00094 0.00000 0.01505 0.01510 1.94579 A32 2.04452 -0.00028 0.00000 -0.00506 -0.00599 2.03852 A33 1.78722 0.00035 0.00000 0.02141 0.02142 1.80864 A34 1.07526 0.00165 0.00000 0.02839 0.02855 1.10381 A35 1.71770 0.00090 0.00000 0.02377 0.02386 1.74157 A36 1.89959 0.00011 0.00000 0.01951 0.01957 1.91915 A37 1.81742 0.00076 0.00000 0.02023 0.02026 1.83768 A38 1.17542 0.00170 0.00000 0.02985 0.02999 1.20541 A39 0.84513 -0.00190 0.00000 -0.00738 -0.00754 0.83759 A40 0.86279 -0.00223 0.00000 -0.01251 -0.01262 0.85017 A41 0.75204 -0.00082 0.00000 -0.00470 -0.00485 0.74719 A42 0.76270 -0.00099 0.00000 -0.00738 -0.00752 0.75518 A43 0.85036 -0.00223 0.00000 -0.00997 -0.01016 0.84020 A44 1.19771 0.00085 0.00000 0.00666 0.00676 1.20447 A45 1.76041 0.00136 0.00000 0.03241 0.03243 1.79284 A46 1.86308 0.00105 0.00000 0.02429 0.02424 1.88733 A47 0.83434 -0.00200 0.00000 -0.00703 -0.00715 0.82719 A48 1.84859 -0.00008 0.00000 -0.00118 -0.00119 1.84740 A49 1.11348 0.00224 0.00000 0.04106 0.04122 1.15470 A50 1.85643 0.00112 0.00000 0.02651 0.02675 1.88318 A51 1.91243 -0.00070 0.00000 -0.00143 -0.00153 1.91090 A52 1.82067 0.00069 0.00000 0.03195 0.03217 1.85284 A53 2.04487 -0.00012 0.00000 -0.00506 -0.00566 2.03922 A54 2.10454 -0.00012 0.00000 -0.00340 -0.00413 2.10041 A55 2.12294 -0.00030 0.00000 -0.00244 -0.00389 2.11905 A56 0.79707 -0.00221 0.00000 -0.01465 -0.01469 0.78239 A57 0.94462 -0.00378 0.00000 -0.01578 -0.01575 0.92887 A58 1.74146 -0.00041 0.00000 0.00776 0.00768 1.74914 A59 1.81498 -0.00311 0.00000 -0.03425 -0.03426 1.78072 A60 0.79900 -0.00230 0.00000 -0.01542 -0.01542 0.78358 A61 1.69153 -0.00165 0.00000 -0.03109 -0.03139 1.66014 A62 1.09313 0.00101 0.00000 0.02216 0.02205 1.11518 A63 1.70081 -0.00192 0.00000 -0.03433 -0.03461 1.66620 A64 1.80704 -0.00292 0.00000 -0.03160 -0.03159 1.77545 A65 1.74192 -0.00048 0.00000 0.00742 0.00736 1.74927 A66 2.04929 0.00027 0.00000 -0.00138 -0.00161 2.04768 A67 2.16173 -0.00120 0.00000 -0.00852 -0.00954 2.15219 A68 2.04909 0.00019 0.00000 -0.00167 -0.00188 2.04721 A69 0.84761 -0.00218 0.00000 -0.00909 -0.00929 0.83832 A70 0.83347 -0.00201 0.00000 -0.00668 -0.00682 0.82665 A71 1.91135 -0.00067 0.00000 -0.00119 -0.00129 1.91006 A72 1.82883 0.00054 0.00000 0.02947 0.02969 1.85853 A73 0.76471 -0.00103 0.00000 -0.00805 -0.00820 0.75651 A74 1.85295 0.00124 0.00000 0.02758 0.02754 1.88049 A75 1.19821 0.00083 0.00000 0.00635 0.00645 1.20466 A76 1.77086 0.00119 0.00000 0.02943 0.02943 1.80029 A77 1.84770 0.00130 0.00000 0.02951 0.02975 1.87746 A78 1.85020 -0.00013 0.00000 -0.00192 -0.00194 1.84826 A79 1.12221 0.00211 0.00000 0.03849 0.03866 1.16087 A80 2.10503 -0.00013 0.00000 -0.00343 -0.00417 2.10086 A81 2.12239 -0.00029 0.00000 -0.00244 -0.00390 2.11849 A82 2.04486 -0.00012 0.00000 -0.00508 -0.00565 2.03921 D1 -3.10970 0.00140 0.00000 0.03096 0.03084 -3.07886 D2 0.25341 0.00448 0.00000 0.08017 0.07998 0.33339 D3 1.95211 0.00166 0.00000 0.03650 0.03653 1.98864 D4 1.14842 0.00381 0.00000 0.05300 0.05286 1.20128 D5 -0.13450 -0.00305 0.00000 -0.05320 -0.05318 -0.18767 D6 -3.05457 0.00003 0.00000 -0.00399 -0.00404 -3.05861 D7 -1.35587 -0.00279 0.00000 -0.04766 -0.04749 -1.40336 D8 -2.15956 -0.00064 0.00000 -0.03116 -0.03116 -2.19072 D9 1.98874 -0.00119 0.00000 -0.01118 -0.01107 1.97767 D10 -0.93134 0.00188 0.00000 0.03803 0.03807 -0.89327 D11 0.76736 -0.00094 0.00000 -0.00564 -0.00538 0.76198 D12 -0.03633 0.00121 0.00000 0.01086 0.01095 -0.02538 D13 1.18581 -0.00066 0.00000 -0.01136 -0.01123 1.17458 D14 -1.73426 0.00242 0.00000 0.03785 0.03791 -1.69636 D15 -0.03556 -0.00040 0.00000 -0.00582 -0.00554 -0.04110 D16 -0.83926 0.00175 0.00000 0.01068 0.01079 -0.82847 D17 -2.57370 -0.00013 0.00000 0.01637 0.01625 -2.55745 D18 -1.52269 -0.00011 0.00000 0.00965 0.00954 -1.51316 D19 3.10098 0.00060 0.00000 0.00769 0.00766 3.10864 D20 -1.05955 -0.00046 0.00000 -0.00322 -0.00336 -1.06292 D21 1.53009 0.00001 0.00000 0.00119 0.00118 1.53128 D22 2.58110 0.00003 0.00000 -0.00553 -0.00553 2.57557 D23 0.92158 0.00074 0.00000 -0.00749 -0.00741 0.91418 D24 3.04424 -0.00032 0.00000 -0.01840 -0.01843 3.02580 D25 -3.13427 0.00031 0.00000 0.00822 0.00808 -3.12618 D26 -2.08326 0.00032 0.00000 0.00150 0.00137 -2.08189 D27 2.54041 0.00104 0.00000 -0.00046 -0.00051 2.53990 D28 -1.62012 -0.00002 0.00000 -0.01137 -0.01153 -1.63165 D29 2.12796 -0.00051 0.00000 0.00611 0.00603 2.13398 D30 -3.10423 -0.00049 0.00000 -0.00061 -0.00069 -3.10491 D31 1.51944 0.00022 0.00000 -0.00257 -0.00256 1.51688 D32 -2.64109 -0.00084 0.00000 -0.01349 -0.01359 -2.65468 D33 -0.25354 -0.00449 0.00000 -0.08020 -0.08002 -0.33355 D34 3.05383 -0.00008 0.00000 0.00368 0.00372 3.05754 D35 0.93534 -0.00199 0.00000 -0.03951 -0.03952 0.89583 D36 1.73944 -0.00254 0.00000 -0.03966 -0.03973 1.69972 D37 3.10958 -0.00141 0.00000 -0.03095 -0.03083 3.07875 D38 0.13375 0.00300 0.00000 0.05293 0.05290 0.18666 D39 -1.98473 0.00109 0.00000 0.00974 0.00967 -1.97506 D40 -1.18063 0.00054 0.00000 0.00959 0.00946 -1.17117 D41 -1.15244 -0.00375 0.00000 -0.05164 -0.05152 -1.20395 D42 2.15492 0.00067 0.00000 0.03224 0.03222 2.18714 D43 0.03644 -0.00124 0.00000 -0.01095 -0.01102 0.02542 D44 0.84054 -0.00179 0.00000 -0.01110 -0.01123 0.82931 D45 -1.95751 -0.00154 0.00000 -0.03472 -0.03474 -1.99225 D46 1.34985 0.00287 0.00000 0.04916 0.04899 1.39884 D47 -0.76863 0.00096 0.00000 0.00597 0.00575 -0.76287 D48 0.03547 0.00041 0.00000 0.00582 0.00554 0.04101 D49 -2.49524 -0.00120 0.00000 -0.00284 -0.00275 -2.49799 D50 -1.45113 -0.00044 0.00000 -0.00465 -0.00457 -1.45570 D51 -3.09247 -0.00035 0.00000 -0.00223 -0.00220 -3.09467 D52 -0.88963 -0.00047 0.00000 0.01088 0.01068 -0.87895 D53 1.63170 -0.00015 0.00000 0.01044 0.01050 1.64220 D54 2.67581 0.00061 0.00000 0.00864 0.00868 2.68449 D55 1.03447 0.00069 0.00000 0.01106 0.01105 1.04552 D56 -3.04588 0.00058 0.00000 0.02417 0.02393 -3.02194 D57 3.13612 -0.00027 0.00000 -0.00576 -0.00573 3.13039 D58 -2.10295 0.00049 0.00000 -0.00757 -0.00755 -2.11050 D59 2.53889 0.00057 0.00000 -0.00515 -0.00518 2.53371 D60 -1.54145 0.00046 0.00000 0.00796 0.00771 -1.53375 D61 2.06188 -0.00024 0.00000 0.00180 0.00193 2.06381 D62 3.10600 0.00052 0.00000 0.00000 0.00011 3.10610 D63 1.46465 0.00060 0.00000 0.00241 0.00248 1.46713 D64 -2.61569 0.00049 0.00000 0.01552 0.01536 -2.60033 D65 -1.62593 0.00003 0.00000 -0.01249 -0.01253 -1.63846 D66 -2.67484 -0.00066 0.00000 -0.00913 -0.00913 -2.68398 D67 -1.03057 -0.00082 0.00000 -0.01266 -0.01264 -1.04322 D68 3.04526 -0.00062 0.00000 -0.02453 -0.02426 3.02100 D69 2.49767 0.00122 0.00000 0.00237 0.00227 2.49994 D70 1.44876 0.00052 0.00000 0.00574 0.00566 1.45442 D71 3.09303 0.00037 0.00000 0.00220 0.00215 3.09518 D72 0.88568 0.00057 0.00000 -0.00967 -0.00946 0.87621 D73 -2.05722 0.00013 0.00000 -0.00345 -0.00356 -2.06077 D74 -3.10613 -0.00057 0.00000 -0.00009 -0.00016 -3.10629 D75 -1.46186 -0.00073 0.00000 -0.00362 -0.00367 -1.46553 D76 2.61398 -0.00052 0.00000 -0.01549 -0.01529 2.59869 D77 -3.13585 0.00032 0.00000 0.00584 0.00576 -3.13009 D78 2.09842 -0.00037 0.00000 0.00921 0.00915 2.10758 D79 -2.54049 -0.00053 0.00000 0.00567 0.00564 -2.53485 D80 1.53534 -0.00033 0.00000 -0.00620 -0.00597 1.52937 D81 1.52424 0.00001 0.00000 -0.01024 -0.01014 1.51410 D82 2.57197 0.00018 0.00000 -0.01571 -0.01564 2.55633 D83 1.06263 0.00034 0.00000 0.00205 0.00220 1.06482 D84 -3.10031 -0.00058 0.00000 -0.00763 -0.00764 -3.10796 D85 -2.58341 -0.00006 0.00000 0.00579 0.00582 -2.57759 D86 -1.53568 0.00011 0.00000 0.00032 0.00032 -1.53536 D87 -3.04502 0.00027 0.00000 0.01808 0.01816 -3.02686 D88 -0.92478 -0.00065 0.00000 0.00840 0.00832 -0.91646 D89 2.08681 -0.00043 0.00000 -0.00266 -0.00253 2.08428 D90 3.13454 -0.00026 0.00000 -0.00813 -0.00804 3.12651 D91 1.62520 -0.00009 0.00000 0.00962 0.00980 1.63500 D92 -2.53774 -0.00101 0.00000 -0.00005 -0.00004 -2.53778 D93 3.10410 0.00044 0.00000 0.00051 0.00062 3.10472 D94 -2.13135 0.00060 0.00000 -0.00496 -0.00489 -2.13624 D95 2.64249 0.00077 0.00000 0.01280 0.01295 2.65544 D96 -1.52045 -0.00015 0.00000 0.00312 0.00311 -1.51734 D97 -0.76228 0.00127 0.00000 0.01029 0.00975 -0.75254 D98 0.04232 -0.00128 0.00000 -0.01036 -0.01042 0.03190 D99 -1.85651 0.00102 0.00000 0.00118 0.00103 -1.85548 D100 1.04951 -0.00265 0.00000 -0.05712 -0.05705 0.99245 D101 0.03520 0.00051 0.00000 0.00891 0.00851 0.04370 D102 0.83980 -0.00204 0.00000 -0.01174 -0.01166 0.82813 D103 -1.05903 0.00026 0.00000 -0.00020 -0.00021 -1.05924 D104 1.84699 -0.00341 0.00000 -0.05849 -0.05829 1.78869 D105 -2.06559 -0.00026 0.00000 -0.00988 -0.01022 -2.07581 D106 -1.26099 -0.00281 0.00000 -0.03053 -0.03038 -1.29138 D107 3.12336 -0.00051 0.00000 -0.01899 -0.01893 3.10443 D108 -0.25381 -0.00418 0.00000 -0.07728 -0.07702 -0.33082 D109 1.23817 0.00374 0.00000 0.07155 0.07116 1.30933 D110 2.04277 0.00119 0.00000 0.05090 0.05099 2.09376 D111 0.14394 0.00349 0.00000 0.06244 0.06245 0.20638 D112 3.04996 -0.00017 0.00000 0.00415 0.00436 3.05432 D113 -0.04218 0.00126 0.00000 0.01028 0.01034 -0.03184 D114 -0.83945 0.00203 0.00000 0.01180 0.01166 -0.82780 D115 1.25640 0.00288 0.00000 0.03195 0.03178 1.28818 D116 -2.04786 -0.00115 0.00000 -0.04955 -0.04967 -2.09753 D117 0.76198 -0.00126 0.00000 -0.01040 -0.00979 0.75219 D118 -0.03530 -0.00049 0.00000 -0.00888 -0.00847 -0.04377 D119 2.06056 0.00036 0.00000 0.01128 0.01165 2.07221 D120 -1.24370 -0.00367 0.00000 -0.07023 -0.06980 -1.31350 D121 -1.04500 0.00253 0.00000 0.05545 0.05542 -0.98958 D122 -1.84228 0.00330 0.00000 0.05697 0.05674 -1.78554 D123 0.25357 0.00415 0.00000 0.07713 0.07687 0.33044 D124 -3.05069 0.00012 0.00000 -0.00437 -0.00459 -3.05527 D125 1.86104 -0.00113 0.00000 -0.00280 -0.00261 1.85843 D126 1.06376 -0.00036 0.00000 -0.00128 -0.00129 1.06247 D127 -3.12357 0.00049 0.00000 0.01887 0.01883 -3.10474 D128 -0.14464 -0.00354 0.00000 -0.06263 -0.06262 -0.20727 Item Value Threshold Converged? Maximum Force 0.008822 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 0.087565 0.001800 NO RMS Displacement 0.012479 0.001200 NO Predicted change in Energy=-9.285484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230070 -0.921234 -1.993656 2 1 0 1.290019 -1.989955 -2.046755 3 1 0 2.155363 -0.382276 -2.043178 4 6 0 0.024899 -0.275749 -2.150942 5 1 0 0.025321 0.798780 -2.148121 6 6 0 -1.181271 -0.920793 -1.998089 7 1 0 -1.240945 -1.989530 -2.051646 8 1 0 -2.106301 -0.381968 -2.049939 9 6 0 1.219963 -1.098895 0.195426 10 1 0 1.281298 -2.170662 0.209289 11 1 0 2.143245 -0.560885 0.264333 12 6 0 0.011117 -0.470940 0.368229 13 1 0 0.010807 0.603188 0.380786 14 6 0 -1.196870 -1.098874 0.191052 15 1 0 -1.258606 -2.170608 0.204266 16 1 0 -2.120297 -0.560510 0.257576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071718 0.000000 3 H 1.071958 1.825778 0.000000 4 C 1.376163 2.133046 2.135845 0.000000 5 H 2.105641 3.063785 2.437824 1.074533 0.000000 6 C 2.411345 2.693093 3.380112 1.376333 2.106016 7 H 2.692681 2.530968 3.757425 2.132901 3.063887 8 H 3.380140 3.757741 4.261669 2.136235 2.438773 9 C 2.196303 2.413768 2.529795 2.758838 3.243540 10 H 2.533113 2.263286 3.005981 3.277182 3.994051 11 H 2.462165 2.848046 2.314445 3.225251 3.486292 12 C 2.695758 3.126523 3.228085 2.526759 2.818583 13 H 3.073832 3.775412 3.383174 2.679996 2.536502 14 C 3.270251 3.462141 4.091792 2.766801 3.250626 15 H 3.547578 3.405175 4.461425 3.284034 3.999932 16 H 4.052546 4.357007 4.858653 3.237888 3.498389 6 7 8 9 10 6 C 0.000000 7 H 1.071740 0.000000 8 H 1.071775 1.825677 0.000000 9 C 3.257169 3.449439 4.076724 0.000000 10 H 3.535383 3.392100 4.447399 1.073611 0.000000 11 H 4.037387 4.342525 4.842159 1.070819 1.826846 12 C 2.687678 3.119225 3.215417 1.373134 2.127834 13 H 3.066369 3.769058 3.370623 2.096069 3.055783 14 C 2.196427 2.413483 2.522510 2.416837 2.700070 15 H 2.533453 2.263236 2.999876 2.700361 2.539909 16 H 2.469736 2.854446 2.314454 3.383941 3.763745 11 12 13 14 15 11 H 0.000000 12 C 2.136552 0.000000 13 H 2.432267 1.074202 0.000000 14 C 3.383958 1.372926 2.095590 0.000000 15 H 3.763962 2.127898 3.055571 1.073592 0.000000 16 H 4.263548 2.136163 2.431251 1.070971 1.826957 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 1.200649 1.091574 0.213517 2 1 0 1.154121 1.156825 1.282234 3 1 0 1.400368 2.000861 -0.317900 4 6 0 1.292863 -0.130149 -0.413152 5 1 0 1.396081 -0.140702 -1.482664 6 6 0 0.950817 -1.306794 0.213589 7 1 0 0.892127 -1.360547 1.282371 8 1 0 0.957720 -2.237757 -0.317410 9 6 0 -0.984085 1.313068 0.173209 10 1 0 -1.097027 1.386755 1.238317 11 1 0 -0.901860 2.232792 -0.369009 12 6 0 -1.220617 0.122507 -0.468751 13 1 0 -1.127151 0.112253 -1.538830 14 6 0 -1.234595 -1.090750 0.173694 15 1 0 -1.359870 -1.139517 1.238837 16 1 0 -1.344702 -2.007696 -0.368586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4845931 3.9459413 2.4675204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9447068882 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.587165585 A.U. after 14 cycles Convg = 0.5634D-08 -V/T = 2.0011 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 -0.005031179 0.003757486 0.013919400 2 1 0.000304911 -0.000175652 -0.007865128 3 1 -0.000219357 -0.000779915 -0.006004547 4 6 -0.000266133 -0.009733803 -0.035351191 5 1 -0.000006291 0.000442691 -0.001957334 6 6 0.004506133 0.003819828 0.013564334 7 1 -0.000289664 -0.000168700 -0.007862088 8 1 0.000182693 -0.000689604 -0.006373543 9 6 -0.003862683 0.006716663 -0.013331304 10 1 0.000656202 0.000300979 0.003500796 11 1 -0.000093183 -0.000515734 0.008919332 12 6 0.000246860 -0.010028100 0.037580765 13 1 0.000007074 0.000618260 0.002841482 14 6 0.004404919 0.006716344 -0.013601567 15 1 -0.000655434 0.000298074 0.003487196 16 1 0.000115130 -0.000578815 0.008533398 ------------------------------------------------------------------- Cartesian Forces: Max 0.037580765 RMS 0.009342432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005695142 RMS 0.001297270 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 --- -0.03001 0.00280 0.00438 0.00478 0.00795 Eigenvalues --- 0.00836 0.01090 0.01100 0.01165 0.01198 Eigenvalues --- 0.01204 0.01235 0.01282 0.01310 0.01371 Eigenvalues --- 0.01435 0.01564 0.02046 0.02184 0.02710 Eigenvalues --- 0.04239 0.04418 0.04566 0.04690 0.04739 Eigenvalues --- 0.05234 0.05372 0.07794 0.19040 0.23819 Eigenvalues --- 0.24321 0.25824 0.26882 0.27161 0.27357 Eigenvalues --- 0.27664 0.28079 0.28443 0.30163 0.34089 Eigenvalues --- 0.35207 0.36066 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R21 R5 1 -0.28694 0.28681 -0.17294 0.17200 -0.17070 R24 R22 R6 D4 D41 1 0.16863 0.15173 -0.14746 0.13451 0.13389 RFO step: Lambda0=1.195485343D-09 Lambda=-1.28963068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.01240702 RMS(Int)= 0.00037142 Iteration 2 RMS(Cart)= 0.00020902 RMS(Int)= 0.00027674 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02525 -0.00060 0.00000 0.00074 0.00066 2.02592 R2 2.02571 -0.00022 0.00000 0.00079 0.00095 2.02666 R3 2.60057 -0.00367 0.00000 -0.00065 -0.00060 2.59997 R4 4.15041 0.00060 0.00000 -0.01772 -0.01771 4.13270 R5 4.78689 0.00047 0.00000 -0.01972 -0.01975 4.76714 R6 4.65282 0.00294 0.00000 0.05531 0.05517 4.70799 R7 5.09424 0.00094 0.00000 0.04843 0.04833 5.14258 R8 4.56136 0.00222 0.00000 0.03275 0.03286 4.59422 R9 4.78062 0.00172 0.00000 0.02306 0.02293 4.80355 R10 2.03057 -0.00001 0.00000 0.00059 -0.00012 2.03045 R11 2.60089 -0.00376 0.00000 -0.00082 -0.00080 2.60010 R12 5.21345 0.00043 0.00000 0.02484 0.02463 5.23807 R13 4.77488 0.00543 0.00000 0.11102 0.11126 4.88614 R14 5.06446 0.00570 0.00000 0.14623 0.14631 5.21076 R15 5.22850 0.00003 0.00000 0.01882 0.01859 5.24709 R16 5.32635 0.00469 0.00000 0.10291 0.10325 5.42960 R17 2.02530 -0.00058 0.00000 0.00073 0.00063 2.02593 R18 2.02536 -0.00026 0.00000 0.00086 0.00102 2.02638 R19 5.07898 0.00135 0.00000 0.05471 0.05461 5.13359 R20 4.15065 0.00061 0.00000 -0.01774 -0.01773 4.13292 R21 4.78753 0.00045 0.00000 -0.02015 -0.02018 4.76735 R22 4.66713 0.00271 0.00000 0.05020 0.05009 4.71721 R23 4.56082 0.00225 0.00000 0.03317 0.03327 4.59409 R24 4.76685 0.00196 0.00000 0.02802 0.02787 4.79473 R25 2.02883 -0.00039 0.00000 0.00061 0.00070 2.02953 R26 2.02355 -0.00049 0.00000 0.00103 0.00130 2.02486 R27 2.59485 -0.00340 0.00000 0.00069 0.00094 2.59579 R28 2.02995 -0.00030 0.00000 0.00067 0.00056 2.03051 R29 2.59445 -0.00333 0.00000 0.00091 0.00122 2.59568 R30 2.02880 -0.00041 0.00000 0.00061 0.00071 2.02951 R31 2.02384 -0.00045 0.00000 0.00096 0.00121 2.02506 A1 2.03846 -0.00032 0.00000 -0.00658 -0.00743 2.03102 A2 2.10721 -0.00021 0.00000 -0.00748 -0.00843 2.09878 A3 1.10414 0.00119 0.00000 0.02408 0.02426 1.12840 A4 1.74227 0.00073 0.00000 0.02096 0.02101 1.76328 A5 1.80830 0.00052 0.00000 0.01983 0.01985 1.82815 A6 2.11159 -0.00016 0.00000 -0.00261 -0.00350 2.10810 A7 1.84493 0.00056 0.00000 0.01942 0.01942 1.86435 A8 1.21178 0.00117 0.00000 0.02799 0.02819 1.23997 A9 1.92495 0.00032 0.00000 0.01871 0.01881 1.94376 A10 1.92672 0.00090 0.00000 0.01844 0.01843 1.94515 A11 1.94010 0.00083 0.00000 0.01727 0.01730 1.95740 A12 0.74829 -0.00049 0.00000 -0.00360 -0.00380 0.74449 A13 0.83603 -0.00093 0.00000 -0.00450 -0.00466 0.83136 A14 0.84966 -0.00116 0.00000 -0.01039 -0.01054 0.83913 A15 2.05828 0.00005 0.00000 -0.00254 -0.00266 2.05562 A16 2.13525 -0.00064 0.00000 -0.00488 -0.00546 2.12979 A17 1.62128 -0.00115 0.00000 -0.02495 -0.02502 1.59627 A18 1.72180 -0.00143 0.00000 -0.01821 -0.01830 1.70350 A19 2.05864 0.00007 0.00000 -0.00251 -0.00263 2.05601 A20 1.87126 -0.00045 0.00000 -0.00222 -0.00234 1.86892 A21 1.23403 0.00036 0.00000 0.01177 0.01170 1.24573 A22 1.87072 -0.00041 0.00000 -0.00192 -0.00205 1.86868 A23 1.71664 -0.00130 0.00000 -0.01617 -0.01625 1.70040 A24 1.61499 -0.00099 0.00000 -0.02229 -0.02238 1.59261 A25 0.79076 -0.00115 0.00000 -0.01330 -0.01336 0.77740 A26 0.90538 -0.00148 0.00000 -0.00598 -0.00609 0.89929 A27 0.78924 -0.00110 0.00000 -0.01260 -0.01268 0.77655 A28 2.10668 -0.00022 0.00000 -0.00738 -0.00829 2.09839 A29 2.11225 -0.00016 0.00000 -0.00270 -0.00359 2.10867 A30 1.93318 0.00076 0.00000 0.01598 0.01594 1.94912 A31 1.94579 0.00069 0.00000 0.01487 0.01489 1.96069 A32 2.03852 -0.00032 0.00000 -0.00653 -0.00744 2.03109 A33 1.80864 0.00050 0.00000 0.01976 0.01976 1.82840 A34 1.10381 0.00120 0.00000 0.02426 0.02444 1.12824 A35 1.74157 0.00076 0.00000 0.02131 0.02137 1.76294 A36 1.91915 0.00043 0.00000 0.02080 0.02090 1.94005 A37 1.83768 0.00067 0.00000 0.02185 0.02187 1.85955 A38 1.20541 0.00128 0.00000 0.03028 0.03048 1.23589 A39 0.83759 -0.00097 0.00000 -0.00505 -0.00522 0.83237 A40 0.85017 -0.00117 0.00000 -0.01069 -0.01082 0.83935 A41 0.74719 -0.00047 0.00000 -0.00324 -0.00343 0.74377 A42 0.75518 -0.00057 0.00000 -0.00593 -0.00609 0.74909 A43 0.84020 -0.00111 0.00000 -0.00695 -0.00714 0.83306 A44 1.20447 0.00044 0.00000 0.00071 0.00083 1.20530 A45 1.79284 0.00113 0.00000 0.03399 0.03399 1.82683 A46 1.88733 0.00090 0.00000 0.02600 0.02590 1.91323 A47 0.82719 -0.00097 0.00000 -0.00488 -0.00500 0.82219 A48 1.84740 -0.00010 0.00000 -0.00497 -0.00499 1.84241 A49 1.15470 0.00171 0.00000 0.04224 0.04247 1.19717 A50 1.88318 0.00101 0.00000 0.02824 0.02847 1.91165 A51 1.91090 -0.00036 0.00000 -0.00486 -0.00493 1.90596 A52 1.85284 0.00092 0.00000 0.03497 0.03525 1.88808 A53 2.03922 -0.00023 0.00000 -0.00635 -0.00690 2.03232 A54 2.10041 -0.00020 0.00000 -0.00477 -0.00536 2.09505 A55 2.11905 -0.00020 0.00000 -0.00486 -0.00639 2.11266 A56 0.78239 -0.00116 0.00000 -0.01319 -0.01322 0.76917 A57 0.92887 -0.00183 0.00000 -0.01178 -0.01178 0.91709 A58 1.74914 -0.00003 0.00000 0.01608 0.01599 1.76513 A59 1.78072 -0.00190 0.00000 -0.03229 -0.03226 1.74846 A60 0.78358 -0.00120 0.00000 -0.01372 -0.01372 0.76986 A61 1.66014 -0.00128 0.00000 -0.03269 -0.03292 1.62722 A62 1.11518 0.00079 0.00000 0.03099 0.03085 1.14604 A63 1.66620 -0.00145 0.00000 -0.03519 -0.03540 1.63080 A64 1.77545 -0.00177 0.00000 -0.03022 -0.03018 1.74527 A65 1.74927 -0.00006 0.00000 0.01599 0.01591 1.76518 A66 2.04768 0.00002 0.00000 -0.00189 -0.00191 2.04576 A67 2.15219 -0.00067 0.00000 -0.00843 -0.00948 2.14271 A68 2.04721 -0.00001 0.00000 -0.00188 -0.00187 2.04534 A69 0.83832 -0.00107 0.00000 -0.00622 -0.00641 0.83191 A70 0.82665 -0.00097 0.00000 -0.00459 -0.00472 0.82193 A71 1.91006 -0.00034 0.00000 -0.00458 -0.00466 1.90540 A72 1.85853 0.00081 0.00000 0.03291 0.03319 1.89172 A73 0.75651 -0.00060 0.00000 -0.00644 -0.00661 0.74991 A74 1.88049 0.00105 0.00000 0.02864 0.02855 1.90905 A75 1.20466 0.00043 0.00000 0.00052 0.00064 1.20530 A76 1.80029 0.00101 0.00000 0.03144 0.03143 1.83172 A77 1.87746 0.00114 0.00000 0.03061 0.03084 1.90829 A78 1.84826 -0.00013 0.00000 -0.00550 -0.00552 1.84273 A79 1.16087 0.00160 0.00000 0.04007 0.04029 1.20117 A80 2.10086 -0.00020 0.00000 -0.00484 -0.00543 2.09543 A81 2.11849 -0.00020 0.00000 -0.00481 -0.00633 2.11215 A82 2.03921 -0.00024 0.00000 -0.00638 -0.00691 2.03230 D1 -3.07886 0.00112 0.00000 0.03244 0.03229 -3.04657 D2 0.33339 0.00333 0.00000 0.07523 0.07503 0.40842 D3 1.98864 0.00135 0.00000 0.03228 0.03226 2.02090 D4 1.20128 0.00254 0.00000 0.04771 0.04759 1.24887 D5 -0.18767 -0.00224 0.00000 -0.04761 -0.04754 -0.23521 D6 -3.05861 -0.00003 0.00000 -0.00482 -0.00480 -3.06341 D7 -1.40336 -0.00201 0.00000 -0.04777 -0.04757 -1.45092 D8 -2.19072 -0.00082 0.00000 -0.03234 -0.03223 -2.22296 D9 1.97767 -0.00069 0.00000 -0.00375 -0.00365 1.97402 D10 -0.89327 0.00151 0.00000 0.03904 0.03909 -0.85418 D11 0.76198 -0.00046 0.00000 -0.00390 -0.00368 0.75830 D12 -0.02538 0.00073 0.00000 0.01152 0.01165 -0.01373 D13 1.17458 -0.00044 0.00000 -0.00563 -0.00546 1.16912 D14 -1.69636 0.00177 0.00000 0.03717 0.03728 -1.65908 D15 -0.04110 -0.00021 0.00000 -0.00578 -0.00549 -0.04659 D16 -0.82847 0.00098 0.00000 0.00964 0.00984 -0.81863 D17 -2.55745 0.00014 0.00000 0.01534 0.01527 -2.54217 D18 -1.51316 0.00006 0.00000 0.00779 0.00769 -1.50546 D19 3.10864 0.00032 0.00000 0.00088 0.00091 3.10955 D20 -1.06292 -0.00034 0.00000 -0.00633 -0.00650 -1.06942 D21 1.53128 0.00002 0.00000 0.00023 0.00023 1.53150 D22 2.57557 -0.00006 0.00000 -0.00732 -0.00735 2.56821 D23 0.91418 0.00020 0.00000 -0.01424 -0.01413 0.90004 D24 3.02580 -0.00046 0.00000 -0.02145 -0.02155 3.00426 D25 -3.12618 0.00021 0.00000 0.00914 0.00901 -3.11717 D26 -2.08189 0.00013 0.00000 0.00158 0.00143 -2.08046 D27 2.53990 0.00039 0.00000 -0.00533 -0.00535 2.53455 D28 -1.63165 -0.00027 0.00000 -0.01254 -0.01276 -1.64442 D29 2.13398 -0.00014 0.00000 0.00671 0.00670 2.14068 D30 -3.10491 -0.00022 0.00000 -0.00084 -0.00089 -3.10580 D31 1.51688 0.00004 0.00000 -0.00775 -0.00767 1.50921 D32 -2.65468 -0.00062 0.00000 -0.01496 -0.01508 -2.66976 D33 -0.33355 -0.00333 0.00000 -0.07521 -0.07501 -0.40856 D34 3.05754 0.00000 0.00000 0.00489 0.00486 3.06241 D35 0.89583 -0.00158 0.00000 -0.04011 -0.04013 0.85570 D36 1.69972 -0.00185 0.00000 -0.03854 -0.03865 1.66106 D37 3.07875 -0.00112 0.00000 -0.03240 -0.03225 3.04650 D38 0.18666 0.00221 0.00000 0.04770 0.04762 0.23428 D39 -1.97506 0.00062 0.00000 0.00270 0.00263 -1.97243 D40 -1.17117 0.00035 0.00000 0.00427 0.00410 -1.16707 D41 -1.20395 -0.00248 0.00000 -0.04661 -0.04651 -1.25046 D42 2.18714 0.00085 0.00000 0.03349 0.03336 2.22050 D43 0.02542 -0.00073 0.00000 -0.01151 -0.01163 0.01380 D44 0.82931 -0.00100 0.00000 -0.00994 -0.01015 0.81916 D45 -1.99225 -0.00126 0.00000 -0.03084 -0.03081 -2.02306 D46 1.39884 0.00207 0.00000 0.04926 0.04906 1.44790 D47 -0.76287 0.00048 0.00000 0.00427 0.00407 -0.75881 D48 0.04101 0.00021 0.00000 0.00583 0.00554 0.04656 D49 -2.49799 -0.00052 0.00000 0.00083 0.00089 -2.49710 D50 -1.45570 -0.00026 0.00000 -0.00155 -0.00155 -1.45725 D51 -3.09467 -0.00016 0.00000 0.00242 0.00239 -3.09228 D52 -0.87895 -0.00006 0.00000 0.01464 0.01441 -0.86453 D53 1.64220 0.00017 0.00000 0.01194 0.01202 1.65422 D54 2.68449 0.00043 0.00000 0.00956 0.00958 2.69407 D55 1.04552 0.00054 0.00000 0.01352 0.01352 1.05904 D56 -3.02194 0.00063 0.00000 0.02574 0.02554 -2.99640 D57 3.13039 -0.00020 0.00000 -0.00663 -0.00662 3.12377 D58 -2.11050 0.00007 0.00000 -0.00901 -0.00907 -2.11956 D59 2.53371 0.00017 0.00000 -0.00504 -0.00512 2.52859 D60 -1.53375 0.00026 0.00000 0.00718 0.00690 -1.52685 D61 2.06381 -0.00004 0.00000 0.00280 0.00295 2.06676 D62 3.10610 0.00023 0.00000 0.00042 0.00051 3.10661 D63 1.46713 0.00033 0.00000 0.00439 0.00445 1.47158 D64 -2.60033 0.00043 0.00000 0.01661 0.01647 -2.58386 D65 -1.63846 -0.00025 0.00000 -0.01349 -0.01356 -1.65201 D66 -2.68398 -0.00046 0.00000 -0.00984 -0.00984 -2.69382 D67 -1.04322 -0.00062 0.00000 -0.01469 -0.01468 -1.05790 D68 3.02100 -0.00065 0.00000 -0.02582 -0.02558 2.99542 D69 2.49994 0.00052 0.00000 -0.00143 -0.00150 2.49844 D70 1.45442 0.00031 0.00000 0.00222 0.00222 1.45664 D71 3.09518 0.00015 0.00000 -0.00263 -0.00263 3.09255 D72 0.87621 0.00012 0.00000 -0.01376 -0.01352 0.86269 D73 -2.06077 -0.00003 0.00000 -0.00400 -0.00414 -2.06491 D74 -3.10629 -0.00024 0.00000 -0.00036 -0.00042 -3.10671 D75 -1.46553 -0.00040 0.00000 -0.00521 -0.00526 -1.47079 D76 2.59869 -0.00043 0.00000 -0.01633 -0.01616 2.58253 D77 -3.13009 0.00021 0.00000 0.00670 0.00665 -3.12344 D78 2.10758 0.00000 0.00000 0.01034 0.01037 2.11794 D79 -2.53485 -0.00016 0.00000 0.00549 0.00552 -2.52933 D80 1.52937 -0.00019 0.00000 -0.00563 -0.00538 1.52400 D81 1.51410 -0.00012 0.00000 -0.00819 -0.00810 1.50600 D82 2.55633 -0.00012 0.00000 -0.01485 -0.01482 2.54150 D83 1.06482 0.00027 0.00000 0.00544 0.00561 1.07044 D84 -3.10796 -0.00032 0.00000 -0.00111 -0.00117 -3.10912 D85 -2.57759 0.00005 0.00000 0.00782 0.00787 -2.56972 D86 -1.53536 0.00005 0.00000 0.00116 0.00115 -1.53421 D87 -3.02686 0.00044 0.00000 0.02145 0.02159 -3.00528 D88 -0.91646 -0.00015 0.00000 0.01490 0.01481 -0.90165 D89 2.08428 -0.00019 0.00000 -0.00242 -0.00227 2.08201 D90 3.12651 -0.00020 0.00000 -0.00908 -0.00899 3.11752 D91 1.63500 0.00019 0.00000 0.01121 0.01145 1.64645 D92 -2.53778 -0.00039 0.00000 0.00466 0.00467 -2.53311 D93 3.10472 0.00020 0.00000 0.00090 0.00097 3.10569 D94 -2.13624 0.00020 0.00000 -0.00576 -0.00575 -2.14199 D95 2.65544 0.00059 0.00000 0.01453 0.01469 2.67013 D96 -1.51734 0.00000 0.00000 0.00798 0.00791 -1.50943 D97 -0.75254 0.00060 0.00000 0.00728 0.00671 -0.74583 D98 0.03190 -0.00075 0.00000 -0.01100 -0.01114 0.02076 D99 -1.85548 0.00040 0.00000 -0.01082 -0.01101 -1.86649 D100 0.99245 -0.00217 0.00000 -0.05952 -0.05949 0.93296 D101 0.04370 0.00026 0.00000 0.00843 0.00802 0.05172 D102 0.82813 -0.00109 0.00000 -0.00985 -0.00983 0.81831 D103 -1.05924 0.00005 0.00000 -0.00967 -0.00970 -1.06894 D104 1.78869 -0.00251 0.00000 -0.05838 -0.05818 1.73051 D105 -2.07581 -0.00035 0.00000 -0.00619 -0.00649 -2.08230 D106 -1.29138 -0.00170 0.00000 -0.02447 -0.02434 -1.31572 D107 3.10443 -0.00055 0.00000 -0.02429 -0.02421 3.08022 D108 -0.33082 -0.00312 0.00000 -0.07300 -0.07269 -0.40351 D109 1.30933 0.00279 0.00000 0.07280 0.07236 1.38168 D110 2.09376 0.00144 0.00000 0.05453 0.05451 2.14827 D111 0.20638 0.00258 0.00000 0.05471 0.05464 0.26103 D112 3.05432 0.00002 0.00000 0.00600 0.00616 3.06048 D113 -0.03184 0.00074 0.00000 0.01100 0.01115 -0.02068 D114 -0.82780 0.00108 0.00000 0.00988 0.00981 -0.81798 D115 1.28818 0.00176 0.00000 0.02572 0.02556 1.31374 D116 -2.09753 -0.00140 0.00000 -0.05325 -0.05326 -2.15079 D117 0.75219 -0.00059 0.00000 -0.00724 -0.00661 0.74558 D118 -0.04377 -0.00026 0.00000 -0.00836 -0.00795 -0.05172 D119 2.07221 0.00042 0.00000 0.00747 0.00780 2.08001 D120 -1.31350 -0.00274 0.00000 -0.07149 -0.07102 -1.38453 D121 -0.98958 0.00210 0.00000 0.05831 0.05831 -0.93127 D122 -1.78554 0.00243 0.00000 0.05718 0.05697 -1.72857 D123 0.33044 0.00311 0.00000 0.07302 0.07272 0.40316 D124 -3.05527 -0.00005 0.00000 -0.00595 -0.00610 -3.06138 D125 1.85843 -0.00046 0.00000 0.00961 0.00983 1.86826 D126 1.06247 -0.00013 0.00000 0.00849 0.00849 1.07096 D127 -3.10474 0.00055 0.00000 0.02432 0.02424 -3.08050 D128 -0.20727 -0.00261 0.00000 -0.05464 -0.05458 -0.26185 Item Value Threshold Converged? Maximum Force 0.005695 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.102127 0.001800 NO RMS Displacement 0.012450 0.001200 NO Predicted change in Energy=-6.511573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226882 -0.924187 -1.989510 2 1 0 1.287469 -1.991777 -2.066400 3 1 0 2.152440 -0.387826 -2.065887 4 6 0 0.023958 -0.282972 -2.175968 5 1 0 0.024370 0.791494 -2.178624 6 6 0 -1.180176 -0.923783 -1.995532 7 1 0 -1.240377 -1.991365 -2.072932 8 1 0 -2.105291 -0.387481 -2.075515 9 6 0 1.218398 -1.091769 0.190975 10 1 0 1.280706 -2.163823 0.206901 11 1 0 2.141500 -0.558503 0.298857 12 6 0 0.012064 -0.469900 0.402874 13 1 0 0.011819 0.604125 0.434830 14 6 0 -1.193231 -1.091597 0.185027 15 1 0 -1.256077 -2.163617 0.200245 16 1 0 -2.116641 -0.557931 0.289289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072068 0.000000 3 H 1.072462 1.822316 0.000000 4 C 1.375845 2.128022 2.133905 0.000000 5 H 2.103654 3.058531 2.435608 1.074470 0.000000 6 C 2.407065 2.689778 3.376171 1.375912 2.103956 7 H 2.689459 2.527854 3.752678 2.127854 3.058604 8 H 3.376215 3.752955 4.257743 2.134178 2.436406 9 C 2.186932 2.431157 2.541928 2.771869 3.253826 10 H 2.522661 2.279813 3.013247 3.285588 4.000377 11 H 2.491360 2.894492 2.370921 3.268740 3.527413 12 C 2.721335 3.168609 3.268445 2.585636 2.873221 13 H 3.112803 3.823891 3.437995 2.757418 2.620192 14 C 3.257850 3.468879 4.093340 2.776639 3.258133 15 H 3.535010 3.411281 4.461701 3.289636 4.003903 16 H 4.062785 4.380999 4.878611 3.276471 3.534894 6 7 8 9 10 6 C 0.000000 7 H 1.072075 0.000000 8 H 1.072313 1.822232 0.000000 9 C 3.249953 3.461231 4.084105 0.000000 10 H 3.527656 3.403416 4.453066 1.073981 0.000000 11 H 4.053540 4.372135 4.868483 1.071507 1.823862 12 C 2.716579 3.164344 3.260736 1.373632 2.125379 13 H 3.108378 3.820134 3.430345 2.095556 3.053451 14 C 2.187046 2.431087 2.537259 2.411637 2.696390 15 H 2.522774 2.279748 3.009138 2.696659 2.536792 16 H 2.496242 2.898734 2.370966 3.378926 3.758677 11 12 13 14 15 11 H 0.000000 12 C 2.133815 0.000000 13 H 2.430172 1.074500 0.000000 14 C 3.378991 1.373572 2.095237 0.000000 15 H 3.758941 2.125539 3.053356 1.073968 0.000000 16 H 4.258152 2.133550 2.429382 1.071614 1.823932 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 1.127816 1.161673 0.206220 2 1 0 1.111238 1.222971 1.276406 3 1 0 1.291507 2.081094 -0.321081 4 6 0 1.319326 -0.050529 -0.415746 5 1 0 1.418285 -0.054301 -1.485642 6 6 0 1.030805 -1.243437 0.206234 7 1 0 1.009563 -1.302838 1.276451 8 1 0 1.118856 -2.173147 -0.320779 9 6 0 -1.057270 1.246807 0.177526 10 1 0 -1.166532 1.313799 1.243833 11 1 0 -1.077309 2.171641 -0.363220 12 6 0 -1.264027 0.048257 -0.460906 13 1 0 -1.199576 0.045305 -1.533467 14 6 0 -1.154572 -1.162867 0.177765 15 1 0 -1.268484 -1.220943 1.244094 16 1 0 -1.250018 -2.083006 -0.363150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5020328 3.8937236 2.4494903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4658864745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.593657997 A.U. after 13 cycles Convg = 0.2512D-08 -V/T = 2.0012 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 -0.002152553 0.002515960 0.010451123 2 1 0.000405951 -0.000411248 -0.005188454 3 1 -0.000271220 -0.000677310 -0.004335441 4 6 -0.000122951 -0.007069565 -0.024162489 5 1 -0.000011558 0.000768640 -0.002233159 6 6 0.001786728 0.002540385 0.010284259 7 1 -0.000395954 -0.000411962 -0.005185486 8 1 0.000242347 -0.000607348 -0.004593109 9 6 -0.001423193 0.005472066 -0.010166224 10 1 0.000606084 0.000288020 0.001999456 11 1 -0.000109069 -0.000638377 0.006447797 12 6 0.000081709 -0.007549757 0.025160395 13 1 0.000006922 0.000677050 0.003635474 14 6 0.001846083 0.005494038 -0.010293972 15 1 -0.000598480 0.000286119 0.001998097 16 1 0.000109153 -0.000676710 0.006181735 ------------------------------------------------------------------- Cartesian Forces: Max 0.025160395 RMS 0.006516781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004308460 RMS 0.000868472 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 --- -0.02994 0.00280 0.00446 0.00461 0.00824 Eigenvalues --- 0.00843 0.01089 0.01097 0.01165 0.01195 Eigenvalues --- 0.01200 0.01232 0.01282 0.01308 0.01387 Eigenvalues --- 0.01447 0.01560 0.02011 0.02179 0.02702 Eigenvalues --- 0.04224 0.04400 0.04557 0.04677 0.04723 Eigenvalues --- 0.05211 0.05337 0.07731 0.19000 0.23806 Eigenvalues --- 0.24286 0.25793 0.26863 0.27144 0.27332 Eigenvalues --- 0.27645 0.28055 0.28399 0.30067 0.34021 Eigenvalues --- 0.35142 0.36010 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R21 R5 1 -0.28842 0.28826 -0.17425 0.17217 -0.17095 R24 R22 R6 D4 D112 1 0.16998 0.15287 -0.14860 0.13233 0.13204 RFO step: Lambda0=2.029799318D-09 Lambda=-8.55945808D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.01267286 RMS(Int)= 0.00035140 Iteration 2 RMS(Cart)= 0.00019856 RMS(Int)= 0.00025337 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02592 -0.00015 0.00000 0.00118 0.00103 2.02695 R2 2.02666 -0.00013 0.00000 0.00093 0.00109 2.02775 R3 2.59997 -0.00157 0.00000 0.00197 0.00203 2.60200 R4 4.13270 0.00012 0.00000 -0.02314 -0.02312 4.10958 R5 4.76714 -0.00003 0.00000 -0.03549 -0.03551 4.73163 R6 4.70799 0.00193 0.00000 0.04836 0.04824 4.75623 R7 5.14258 0.00102 0.00000 0.04493 0.04480 5.18737 R8 4.59422 0.00140 0.00000 0.01782 0.01795 4.61217 R9 4.80355 0.00104 0.00000 0.01737 0.01729 4.82084 R10 2.03045 0.00032 0.00000 0.00090 0.00026 2.03072 R11 2.60010 -0.00162 0.00000 0.00188 0.00191 2.60201 R12 5.23807 0.00052 0.00000 0.01735 0.01714 5.25521 R13 4.88614 0.00370 0.00000 0.10195 0.10213 4.98827 R14 5.21076 0.00431 0.00000 0.15841 0.15833 5.36909 R15 5.24709 0.00028 0.00000 0.01307 0.01285 5.25994 R16 5.42960 0.00349 0.00000 0.10645 0.10672 5.53632 R17 2.02593 -0.00013 0.00000 0.00118 0.00101 2.02694 R18 2.02638 -0.00014 0.00000 0.00103 0.00120 2.02758 R19 5.13359 0.00125 0.00000 0.04928 0.04915 5.18274 R20 4.13292 0.00013 0.00000 -0.02322 -0.02320 4.10972 R21 4.76735 -0.00005 0.00000 -0.03573 -0.03575 4.73160 R22 4.71721 0.00178 0.00000 0.04441 0.04430 4.76152 R23 4.59409 0.00142 0.00000 0.01803 0.01816 4.61225 R24 4.79473 0.00120 0.00000 0.02118 0.02109 4.81582 R25 2.02953 -0.00020 0.00000 0.00056 0.00064 2.03017 R26 2.02486 -0.00027 0.00000 0.00143 0.00174 2.02660 R27 2.59579 -0.00147 0.00000 0.00329 0.00358 2.59936 R28 2.03051 -0.00003 0.00000 0.00112 0.00119 2.03170 R29 2.59568 -0.00146 0.00000 0.00340 0.00373 2.59941 R30 2.02951 -0.00022 0.00000 0.00056 0.00065 2.03016 R31 2.02506 -0.00025 0.00000 0.00136 0.00164 2.02670 A1 2.03102 -0.00029 0.00000 -0.00766 -0.00834 2.02269 A2 2.09878 -0.00025 0.00000 -0.00762 -0.00829 2.09049 A3 1.12840 0.00078 0.00000 0.01691 0.01707 1.14547 A4 1.76328 0.00050 0.00000 0.01532 0.01534 1.77862 A5 1.82815 0.00041 0.00000 0.01514 0.01513 1.84327 A6 2.10810 -0.00010 0.00000 -0.00424 -0.00501 2.10309 A7 1.86435 0.00046 0.00000 0.02017 0.02016 1.88451 A8 1.23997 0.00087 0.00000 0.02751 0.02774 1.26771 A9 1.94376 0.00039 0.00000 0.01904 0.01916 1.96292 A10 1.94515 0.00059 0.00000 0.01720 0.01714 1.96229 A11 1.95740 0.00059 0.00000 0.01636 0.01637 1.97377 A12 0.74449 -0.00030 0.00000 -0.00222 -0.00242 0.74206 A13 0.83136 -0.00049 0.00000 -0.00286 -0.00302 0.82834 A14 0.83913 -0.00063 0.00000 -0.00900 -0.00914 0.82999 A15 2.05562 -0.00005 0.00000 -0.00272 -0.00272 2.05289 A16 2.12979 -0.00030 0.00000 -0.00352 -0.00402 2.12577 A17 1.59627 -0.00081 0.00000 -0.02415 -0.02420 1.57206 A18 1.70350 -0.00082 0.00000 -0.01539 -0.01546 1.68803 A19 2.05601 -0.00005 0.00000 -0.00284 -0.00285 2.05315 A20 1.86892 -0.00023 0.00000 0.00288 0.00276 1.87168 A21 1.24573 0.00030 0.00000 0.01830 0.01825 1.26398 A22 1.86868 -0.00021 0.00000 0.00298 0.00286 1.87153 A23 1.70040 -0.00074 0.00000 -0.01397 -0.01403 1.68637 A24 1.59261 -0.00072 0.00000 -0.02227 -0.02235 1.57026 A25 0.77740 -0.00066 0.00000 -0.01315 -0.01322 0.76418 A26 0.89929 -0.00071 0.00000 -0.00363 -0.00375 0.89554 A27 0.77655 -0.00064 0.00000 -0.01266 -0.01276 0.76380 A28 2.09839 -0.00025 0.00000 -0.00751 -0.00817 2.09023 A29 2.10867 -0.00010 0.00000 -0.00440 -0.00517 2.10350 A30 1.94912 0.00050 0.00000 0.01545 0.01537 1.96449 A31 1.96069 0.00051 0.00000 0.01469 0.01470 1.97539 A32 2.03109 -0.00029 0.00000 -0.00762 -0.00833 2.02276 A33 1.82840 0.00040 0.00000 0.01504 0.01502 1.84341 A34 1.12824 0.00079 0.00000 0.01704 0.01720 1.14544 A35 1.76294 0.00052 0.00000 0.01559 0.01562 1.77856 A36 1.94005 0.00046 0.00000 0.02068 0.02081 1.96086 A37 1.85955 0.00054 0.00000 0.02210 0.02210 1.88165 A38 1.23589 0.00093 0.00000 0.02928 0.02951 1.26540 A39 0.83237 -0.00052 0.00000 -0.00328 -0.00344 0.82893 A40 0.83935 -0.00064 0.00000 -0.00916 -0.00930 0.83005 A41 0.74377 -0.00029 0.00000 -0.00194 -0.00214 0.74163 A42 0.74909 -0.00033 0.00000 -0.00441 -0.00456 0.74453 A43 0.83306 -0.00056 0.00000 -0.00449 -0.00465 0.82841 A44 1.20530 0.00016 0.00000 -0.00688 -0.00678 1.19852 A45 1.82683 0.00087 0.00000 0.03309 0.03305 1.85988 A46 1.91323 0.00070 0.00000 0.02668 0.02655 1.93978 A47 0.82219 -0.00049 0.00000 -0.00350 -0.00361 0.81858 A48 1.84241 -0.00014 0.00000 -0.01012 -0.01016 1.83225 A49 1.19717 0.00126 0.00000 0.04125 0.04149 1.23866 A50 1.91165 0.00081 0.00000 0.02896 0.02915 1.94080 A51 1.90596 -0.00025 0.00000 -0.01001 -0.01007 1.89589 A52 1.88808 0.00086 0.00000 0.03593 0.03623 1.92431 A53 2.03232 -0.00025 0.00000 -0.00754 -0.00790 2.02441 A54 2.09505 -0.00022 0.00000 -0.00549 -0.00585 2.08920 A55 2.11266 -0.00014 0.00000 -0.00613 -0.00760 2.10506 A56 0.76917 -0.00062 0.00000 -0.01253 -0.01253 0.75664 A57 0.91709 -0.00091 0.00000 -0.00928 -0.00928 0.90781 A58 1.76513 0.00018 0.00000 0.02559 0.02549 1.79062 A59 1.74846 -0.00117 0.00000 -0.02985 -0.02979 1.71867 A60 0.76986 -0.00065 0.00000 -0.01289 -0.01289 0.75698 A61 1.62722 -0.00095 0.00000 -0.03336 -0.03352 1.59370 A62 1.14604 0.00067 0.00000 0.04159 0.04144 1.18748 A63 1.63080 -0.00104 0.00000 -0.03515 -0.03529 1.59551 A64 1.74527 -0.00109 0.00000 -0.02838 -0.02832 1.71695 A65 1.76518 0.00017 0.00000 0.02563 0.02554 1.79072 A66 2.04576 -0.00006 0.00000 -0.00139 -0.00118 2.04458 A67 2.14271 -0.00036 0.00000 -0.00789 -0.00892 2.13380 A68 2.04534 -0.00007 0.00000 -0.00122 -0.00097 2.04436 A69 0.83191 -0.00054 0.00000 -0.00397 -0.00413 0.82777 A70 0.82193 -0.00048 0.00000 -0.00333 -0.00345 0.81848 A71 1.90540 -0.00025 0.00000 -0.00974 -0.00980 1.89560 A72 1.89172 0.00080 0.00000 0.03435 0.03464 1.92636 A73 0.74991 -0.00034 0.00000 -0.00476 -0.00492 0.74498 A74 1.90905 0.00080 0.00000 0.02856 0.02843 1.93748 A75 1.20530 0.00015 0.00000 -0.00696 -0.00685 1.19845 A76 1.83172 0.00079 0.00000 0.03113 0.03108 1.86279 A77 1.90829 0.00090 0.00000 0.03063 0.03083 1.93912 A78 1.84273 -0.00015 0.00000 -0.01043 -0.01048 1.83225 A79 1.20117 0.00119 0.00000 0.03957 0.03981 1.24098 A80 2.09543 -0.00023 0.00000 -0.00558 -0.00594 2.08948 A81 2.11215 -0.00013 0.00000 -0.00602 -0.00749 2.10467 A82 2.03230 -0.00026 0.00000 -0.00757 -0.00793 2.02437 D1 -3.04657 0.00084 0.00000 0.03213 0.03199 -3.01457 D2 0.40842 0.00231 0.00000 0.06573 0.06558 0.47400 D3 2.02090 0.00093 0.00000 0.02410 0.02405 2.04495 D4 1.24887 0.00164 0.00000 0.03938 0.03932 1.28819 D5 -0.23521 -0.00152 0.00000 -0.03837 -0.03826 -0.27347 D6 -3.06341 -0.00005 0.00000 -0.00477 -0.00468 -3.06808 D7 -1.45092 -0.00142 0.00000 -0.04640 -0.04620 -1.49713 D8 -2.22296 -0.00072 0.00000 -0.03112 -0.03094 -2.25390 D9 1.97402 -0.00032 0.00000 0.00553 0.00562 1.97964 D10 -0.85418 0.00115 0.00000 0.03913 0.03921 -0.81497 D11 0.75830 -0.00022 0.00000 -0.00250 -0.00232 0.75598 D12 -0.01373 0.00048 0.00000 0.01278 0.01295 -0.00079 D13 1.16912 -0.00019 0.00000 0.00222 0.00240 1.17153 D14 -1.65908 0.00128 0.00000 0.03582 0.03599 -1.62309 D15 -0.04659 -0.00009 0.00000 -0.00581 -0.00554 -0.05213 D16 -0.81863 0.00061 0.00000 0.00947 0.00973 -0.80890 D17 -2.54217 0.00016 0.00000 0.01250 0.01246 -2.52972 D18 -1.50546 0.00007 0.00000 0.00405 0.00396 -1.50151 D19 3.10955 0.00010 0.00000 -0.00804 -0.00802 3.10153 D20 -1.06942 -0.00030 0.00000 -0.01102 -0.01119 -1.08061 D21 1.53150 0.00001 0.00000 -0.00012 -0.00009 1.53141 D22 2.56821 -0.00009 0.00000 -0.00857 -0.00859 2.55962 D23 0.90004 -0.00006 0.00000 -0.02066 -0.02057 0.87947 D24 3.00426 -0.00046 0.00000 -0.02364 -0.02374 2.98052 D25 -3.11717 0.00013 0.00000 0.01012 0.01001 -3.10716 D26 -2.08046 0.00004 0.00000 0.00167 0.00151 -2.07895 D27 2.53455 0.00007 0.00000 -0.01042 -0.01046 2.52409 D28 -1.64442 -0.00033 0.00000 -0.01340 -0.01364 -1.65805 D29 2.14068 0.00000 0.00000 0.00721 0.00723 2.14791 D30 -3.10580 -0.00010 0.00000 -0.00125 -0.00127 -3.10707 D31 1.50921 -0.00007 0.00000 -0.01334 -0.01325 1.49597 D32 -2.66976 -0.00047 0.00000 -0.01632 -0.01642 -2.68617 D33 -0.40856 -0.00231 0.00000 -0.06568 -0.06553 -0.47409 D34 3.06241 0.00003 0.00000 0.00506 0.00497 3.06738 D35 0.85570 -0.00119 0.00000 -0.03981 -0.03987 0.81583 D36 1.66106 -0.00133 0.00000 -0.03673 -0.03690 1.62416 D37 3.04650 -0.00084 0.00000 -0.03209 -0.03196 3.01454 D38 0.23428 0.00150 0.00000 0.03865 0.03854 0.27281 D39 -1.97243 0.00028 0.00000 -0.00622 -0.00630 -1.97873 D40 -1.16707 0.00014 0.00000 -0.00314 -0.00333 -1.17040 D41 -1.25046 -0.00160 0.00000 -0.03858 -0.03853 -1.28899 D42 2.22050 0.00074 0.00000 0.03216 0.03197 2.25247 D43 0.01380 -0.00048 0.00000 -0.01271 -0.01287 0.00093 D44 0.81916 -0.00062 0.00000 -0.00964 -0.00990 0.80926 D45 -2.02306 -0.00088 0.00000 -0.02303 -0.02298 -2.04604 D46 1.44790 0.00146 0.00000 0.04772 0.04752 1.49542 D47 -0.75881 0.00023 0.00000 0.00285 0.00268 -0.75613 D48 0.04656 0.00009 0.00000 0.00592 0.00565 0.05221 D49 -2.49710 -0.00020 0.00000 0.00444 0.00449 -2.49261 D50 -1.45725 -0.00013 0.00000 0.00225 0.00221 -1.45504 D51 -3.09228 -0.00003 0.00000 0.00828 0.00824 -3.08404 D52 -0.86453 0.00008 0.00000 0.01684 0.01660 -0.84793 D53 1.65422 0.00026 0.00000 0.01278 0.01288 1.66709 D54 2.69407 0.00033 0.00000 0.01059 0.01060 2.70467 D55 1.05904 0.00043 0.00000 0.01662 0.01663 1.07567 D56 -2.99640 0.00054 0.00000 0.02518 0.02499 -2.97141 D57 3.12377 -0.00016 0.00000 -0.00803 -0.00808 3.11569 D58 -2.11956 -0.00009 0.00000 -0.01022 -0.01035 -2.12992 D59 2.52859 0.00001 0.00000 -0.00419 -0.00432 2.52427 D60 -1.52685 0.00012 0.00000 0.00437 0.00404 -1.52281 D61 2.06676 0.00004 0.00000 0.00346 0.00361 2.07037 D62 3.10661 0.00011 0.00000 0.00127 0.00133 3.10795 D63 1.47158 0.00021 0.00000 0.00730 0.00736 1.47895 D64 -2.58386 0.00032 0.00000 0.01586 0.01573 -2.56813 D65 -1.65201 -0.00031 0.00000 -0.01382 -0.01390 -1.66591 D66 -2.69382 -0.00035 0.00000 -0.01074 -0.01073 -2.70455 D67 -1.05790 -0.00048 0.00000 -0.01740 -0.01740 -1.07530 D68 2.99542 -0.00054 0.00000 -0.02507 -0.02486 2.97057 D69 2.49844 0.00019 0.00000 -0.00499 -0.00504 2.49340 D70 1.45664 0.00015 0.00000 -0.00191 -0.00187 1.45477 D71 3.09255 0.00002 0.00000 -0.00857 -0.00854 3.08401 D72 0.86269 -0.00004 0.00000 -0.01624 -0.01600 0.84669 D73 -2.06491 -0.00008 0.00000 -0.00423 -0.00436 -2.06927 D74 -3.10671 -0.00012 0.00000 -0.00115 -0.00120 -3.10791 D75 -1.47079 -0.00024 0.00000 -0.00781 -0.00787 -1.47866 D76 2.58253 -0.00031 0.00000 -0.01548 -0.01532 2.56721 D77 -3.12344 0.00017 0.00000 0.00814 0.00816 -3.11528 D78 2.11794 0.00012 0.00000 0.01122 0.01133 2.12927 D79 -2.52933 0.00000 0.00000 0.00456 0.00466 -2.52467 D80 1.52400 -0.00007 0.00000 -0.00311 -0.00279 1.52120 D81 1.50600 -0.00010 0.00000 -0.00435 -0.00426 1.50173 D82 2.54150 -0.00015 0.00000 -0.01217 -0.01215 2.52935 D83 1.07044 0.00026 0.00000 0.01036 0.01053 1.08097 D84 -3.10912 -0.00010 0.00000 0.00766 0.00762 -3.10150 D85 -2.56972 0.00010 0.00000 0.00910 0.00914 -2.56058 D86 -1.53421 0.00004 0.00000 0.00128 0.00125 -1.53296 D87 -3.00528 0.00046 0.00000 0.02381 0.02393 -2.98134 D88 -0.90165 0.00009 0.00000 0.02111 0.02102 -0.88063 D89 2.08201 -0.00008 0.00000 -0.00222 -0.00206 2.07995 D90 3.11752 -0.00013 0.00000 -0.01003 -0.00995 3.10757 D91 1.64645 0.00029 0.00000 0.01249 0.01274 1.65918 D92 -2.53311 -0.00008 0.00000 0.00980 0.00982 -2.52329 D93 3.10569 0.00010 0.00000 0.00136 0.00141 3.10710 D94 -2.14199 0.00004 0.00000 -0.00645 -0.00648 -2.14846 D95 2.67013 0.00046 0.00000 0.01607 0.01621 2.68634 D96 -1.50943 0.00009 0.00000 0.01338 0.01330 -1.49613 D97 -0.74583 0.00022 0.00000 0.00415 0.00355 -0.74227 D98 0.02076 -0.00051 0.00000 -0.01264 -0.01286 0.00790 D99 -1.86649 -0.00004 0.00000 -0.02536 -0.02560 -1.89208 D100 0.93296 -0.00168 0.00000 -0.06069 -0.06074 0.87222 D101 0.05172 0.00010 0.00000 0.00777 0.00738 0.05910 D102 0.81831 -0.00063 0.00000 -0.00902 -0.00903 0.80927 D103 -1.06894 -0.00016 0.00000 -0.02175 -0.02177 -1.09071 D104 1.73051 -0.00181 0.00000 -0.05707 -0.05692 1.67359 D105 -2.08230 -0.00027 0.00000 -0.00008 -0.00035 -2.08266 D106 -1.31572 -0.00101 0.00000 -0.01687 -0.01676 -1.33248 D107 3.08022 -0.00053 0.00000 -0.02960 -0.02950 3.05072 D108 -0.40351 -0.00218 0.00000 -0.06492 -0.06465 -0.46816 D109 1.38168 0.00200 0.00000 0.07084 0.07040 1.45209 D110 2.14827 0.00126 0.00000 0.05405 0.05399 2.20226 D111 0.26103 0.00174 0.00000 0.04132 0.04125 0.30228 D112 3.06048 0.00009 0.00000 0.00600 0.00611 3.06658 D113 -0.02068 0.00051 0.00000 0.01271 0.01293 -0.00775 D114 -0.81798 0.00062 0.00000 0.00904 0.00902 -0.80896 D115 1.31374 0.00104 0.00000 0.01786 0.01773 1.33148 D116 -2.15079 -0.00124 0.00000 -0.05296 -0.05292 -2.20371 D117 0.74558 -0.00021 0.00000 -0.00401 -0.00337 0.74221 D118 -0.05172 -0.00010 0.00000 -0.00767 -0.00728 -0.05900 D119 2.08001 0.00032 0.00000 0.00115 0.00143 2.08144 D120 -1.38453 -0.00196 0.00000 -0.06967 -0.06922 -1.45375 D121 -0.93127 0.00164 0.00000 0.05990 0.05998 -0.87129 D122 -1.72857 0.00176 0.00000 0.05624 0.05607 -1.67250 D123 0.40316 0.00218 0.00000 0.06505 0.06478 0.46794 D124 -3.06138 -0.00011 0.00000 -0.00577 -0.00587 -3.06725 D125 1.86826 0.00000 0.00000 0.02455 0.02480 1.89306 D126 1.07096 0.00012 0.00000 0.02089 0.02089 1.09185 D127 -3.08050 0.00054 0.00000 0.02970 0.02961 -3.05089 D128 -0.26185 -0.00175 0.00000 -0.04111 -0.04105 -0.30290 Item Value Threshold Converged? Maximum Force 0.004308 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.118597 0.001800 NO RMS Displacement 0.012706 0.001200 NO Predicted change in Energy=-4.341776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225686 -0.927531 -1.984630 2 1 0 1.288373 -1.994167 -2.078759 3 1 0 2.150361 -0.392921 -2.087515 4 6 0 0.023304 -0.291664 -2.198775 5 1 0 0.023642 0.782841 -2.213648 6 6 0 -1.180508 -0.927191 -1.991739 7 1 0 -1.242680 -1.993809 -2.086379 8 1 0 -2.104528 -0.392562 -2.099340 9 6 0 1.217909 -1.083312 0.184466 10 1 0 1.281794 -2.155664 0.196631 11 1 0 2.140172 -0.555887 0.330607 12 6 0 0.012699 -0.469453 0.434889 13 1 0 0.012542 0.603846 0.497589 14 6 0 -1.191214 -1.082992 0.177416 15 1 0 -1.255714 -2.155304 0.188941 16 1 0 -2.114026 -0.555142 0.318876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072615 0.000000 3 H 1.073041 1.818541 0.000000 4 C 1.376920 2.124457 2.132370 0.000000 5 H 2.103029 3.054425 2.433363 1.074608 0.000000 6 C 2.406205 2.690982 3.374804 1.376925 2.103196 7 H 2.690750 2.531064 3.751743 2.124299 3.054433 8 H 3.374860 3.751978 4.254905 2.132543 2.433875 9 C 2.174696 2.440657 2.551078 2.780939 3.264927 10 H 2.503869 2.281123 3.013137 3.285767 4.003399 11 H 2.516888 2.932449 2.423628 3.308885 3.570031 12 C 2.745040 3.204766 3.307261 2.639680 2.929694 13 H 3.158836 3.874917 3.499510 2.841202 2.717161 14 C 3.246539 3.474034 4.095391 2.783440 3.267169 15 H 3.519827 3.411862 4.459775 3.287892 4.005232 16 H 4.074125 4.404062 4.899187 3.313030 3.574004 6 7 8 9 10 6 C 0.000000 7 H 1.072612 0.000000 8 H 1.072949 1.818500 0.000000 9 C 3.242321 3.469905 4.090415 0.000000 10 H 3.515827 3.407537 4.455019 1.074322 0.000000 11 H 4.069161 4.399220 4.893751 1.072429 1.820453 12 C 2.742588 3.202567 3.303162 1.375525 2.123836 13 H 3.156611 3.873020 3.495548 2.097011 3.052289 14 C 2.174769 2.440698 2.548422 2.409133 2.695693 15 H 2.503854 2.281082 3.010644 2.695922 2.537519 16 H 2.519686 2.935006 2.423693 3.376215 3.756090 11 12 13 14 15 11 H 0.000000 12 C 2.131781 0.000000 13 H 2.428924 1.075129 0.000000 14 C 3.376306 1.375546 2.096893 0.000000 15 H 3.756361 2.124018 3.052318 1.074312 0.000000 16 H 4.254215 2.131610 2.428474 1.072483 1.820468 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 1.097875 1.186279 0.198892 2 1 0 1.107667 1.248697 1.269644 3 1 0 1.261365 2.107953 -0.325708 4 6 0 1.338417 -0.021028 -0.417919 5 1 0 1.439128 -0.022588 -1.487797 6 6 0 1.057561 -1.219588 0.198925 7 1 0 1.065403 -1.282014 1.269690 8 1 0 1.189315 -2.146342 -0.325466 9 6 0 -1.076463 1.221366 0.180774 10 1 0 -1.173038 1.287081 1.248727 11 1 0 -1.161775 2.145534 -0.356570 12 6 0 -1.300727 0.020394 -0.451237 13 1 0 -1.277432 0.019866 -1.526114 14 6 0 -1.116895 -1.187428 0.180822 15 1 0 -1.215360 -1.250086 1.248777 16 1 0 -1.233874 -2.108070 -0.356722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5129204 3.8525340 2.4326199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0055379112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.597988900 A.U. after 12 cycles Convg = 0.8314D-08 -V/T = 2.0014 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 -0.000690201 0.001861782 0.007048099 2 1 0.000397981 -0.000532289 -0.002944793 3 1 -0.000323377 -0.000550342 -0.002835961 4 6 -0.000034682 -0.005201239 -0.015116738 5 1 -0.000004673 0.000886625 -0.002272730 6 6 0.000452655 0.001865001 0.006990120 7 1 -0.000396041 -0.000537907 -0.002941830 8 1 0.000311741 -0.000509565 -0.002992791 9 6 -0.000202040 0.004454184 -0.006854793 10 1 0.000484572 0.000287077 0.000890665 11 1 -0.000191907 -0.000714573 0.004151469 12 6 0.000002877 -0.005719172 0.015011350 13 1 -0.000005743 0.000367828 0.003885034 14 6 0.000495749 0.004486041 -0.006903643 15 1 -0.000471393 0.000285745 0.000895330 16 1 0.000174483 -0.000729195 0.003991212 ------------------------------------------------------------------- Cartesian Forces: Max 0.015116738 RMS 0.004203992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003072537 RMS 0.000565898 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 --- -0.02986 0.00280 0.00433 0.00456 0.00827 Eigenvalues --- 0.00861 0.01088 0.01093 0.01163 0.01190 Eigenvalues --- 0.01196 0.01228 0.01282 0.01306 0.01392 Eigenvalues --- 0.01468 0.01554 0.01987 0.02174 0.02692 Eigenvalues --- 0.04205 0.04378 0.04545 0.04661 0.04703 Eigenvalues --- 0.05183 0.05292 0.07649 0.18946 0.23778 Eigenvalues --- 0.24237 0.25751 0.26834 0.27121 0.27295 Eigenvalues --- 0.27618 0.28025 0.28340 0.29941 0.33932 Eigenvalues --- 0.35056 0.35935 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R21 R24 1 -0.28994 0.28975 -0.17549 0.17213 0.17124 R5 R22 R6 D112 D4 1 -0.17098 0.15398 -0.14972 0.13080 0.13026 RFO step: Lambda0=9.999965647D-10 Lambda=-5.21900790D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.01311363 RMS(Int)= 0.00031355 Iteration 2 RMS(Cart)= 0.00019018 RMS(Int)= 0.00021553 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02695 0.00009 0.00000 0.00117 0.00097 2.02791 R2 2.02775 -0.00011 0.00000 0.00081 0.00095 2.02870 R3 2.60200 -0.00058 0.00000 0.00302 0.00308 2.60508 R4 4.10958 -0.00008 0.00000 -0.02529 -0.02522 4.08436 R5 4.73163 -0.00029 0.00000 -0.04820 -0.04821 4.68341 R6 4.75623 0.00113 0.00000 0.03922 0.03913 4.79536 R7 5.18737 0.00079 0.00000 0.03921 0.03908 5.22645 R8 4.61217 0.00078 0.00000 0.00059 0.00074 4.61292 R9 4.82084 0.00056 0.00000 0.01250 0.01250 4.83334 R10 2.03072 0.00048 0.00000 0.00107 0.00060 2.03132 R11 2.60201 -0.00059 0.00000 0.00299 0.00303 2.60505 R12 5.25521 0.00040 0.00000 0.01192 0.01177 5.26698 R13 4.98827 0.00234 0.00000 0.09093 0.09102 5.07929 R14 5.36909 0.00307 0.00000 0.16799 0.16768 5.53677 R15 5.25994 0.00026 0.00000 0.00927 0.00911 5.26905 R16 5.53632 0.00250 0.00000 0.11164 0.11177 5.64809 R17 2.02694 0.00011 0.00000 0.00117 0.00096 2.02790 R18 2.02758 -0.00011 0.00000 0.00091 0.00105 2.02863 R19 5.18274 0.00091 0.00000 0.04186 0.04172 5.22446 R20 4.10972 -0.00008 0.00000 -0.02536 -0.02528 4.08443 R21 4.73160 -0.00030 0.00000 -0.04828 -0.04828 4.68331 R22 4.76152 0.00105 0.00000 0.03655 0.03647 4.79799 R23 4.61225 0.00079 0.00000 0.00067 0.00083 4.61308 R24 4.81582 0.00065 0.00000 0.01507 0.01506 4.83087 R25 2.03017 -0.00013 0.00000 0.00025 0.00031 2.03049 R26 2.02660 -0.00022 0.00000 0.00132 0.00161 2.02821 R27 2.59936 -0.00060 0.00000 0.00407 0.00436 2.60372 R28 2.03170 0.00001 0.00000 0.00112 0.00141 2.03311 R29 2.59941 -0.00062 0.00000 0.00408 0.00440 2.60380 R30 2.03016 -0.00014 0.00000 0.00026 0.00032 2.03048 R31 2.02670 -0.00020 0.00000 0.00127 0.00154 2.02824 A1 2.02269 -0.00023 0.00000 -0.00770 -0.00810 2.01459 A2 2.09049 -0.00022 0.00000 -0.00644 -0.00682 2.08367 A3 1.14547 0.00044 0.00000 0.00716 0.00727 1.15274 A4 1.77862 0.00027 0.00000 0.00706 0.00704 1.78566 A5 1.84327 0.00024 0.00000 0.00762 0.00758 1.85085 A6 2.10309 -0.00005 0.00000 -0.00503 -0.00563 2.09746 A7 1.88451 0.00034 0.00000 0.01950 0.01946 1.90397 A8 1.26771 0.00060 0.00000 0.02563 0.02584 1.29355 A9 1.96292 0.00034 0.00000 0.01850 0.01862 1.98155 A10 1.96229 0.00034 0.00000 0.01584 0.01575 1.97803 A11 1.97377 0.00039 0.00000 0.01556 0.01556 1.98933 A12 0.74206 -0.00019 0.00000 -0.00100 -0.00118 0.74088 A13 0.82834 -0.00026 0.00000 -0.00155 -0.00167 0.82667 A14 0.82999 -0.00034 0.00000 -0.00740 -0.00753 0.82246 A15 2.05289 -0.00008 0.00000 -0.00223 -0.00214 2.05075 A16 2.12577 -0.00010 0.00000 -0.00203 -0.00244 2.12333 A17 1.57206 -0.00055 0.00000 -0.02331 -0.02335 1.54872 A18 1.68803 -0.00044 0.00000 -0.01277 -0.01283 1.67520 A19 2.05315 -0.00008 0.00000 -0.00241 -0.00233 2.05082 A20 1.87168 -0.00008 0.00000 0.00949 0.00939 1.88107 A21 1.26398 0.00029 0.00000 0.02695 0.02694 1.29092 A22 1.87153 -0.00008 0.00000 0.00948 0.00937 1.88090 A23 1.68637 -0.00040 0.00000 -0.01191 -0.01196 1.67441 A24 1.57026 -0.00050 0.00000 -0.02215 -0.02220 1.54806 A25 0.76418 -0.00040 0.00000 -0.01351 -0.01358 0.75060 A26 0.89554 -0.00032 0.00000 -0.00204 -0.00216 0.89338 A27 0.76380 -0.00040 0.00000 -0.01322 -0.01331 0.75049 A28 2.09023 -0.00022 0.00000 -0.00637 -0.00674 2.08348 A29 2.10350 -0.00005 0.00000 -0.00518 -0.00578 2.09771 A30 1.96449 0.00029 0.00000 0.01474 0.01464 1.97913 A31 1.97539 0.00034 0.00000 0.01454 0.01453 1.98992 A32 2.02276 -0.00022 0.00000 -0.00767 -0.00809 2.01467 A33 1.84341 0.00023 0.00000 0.00749 0.00744 1.85086 A34 1.14544 0.00045 0.00000 0.00723 0.00734 1.15279 A35 1.77856 0.00027 0.00000 0.00725 0.00723 1.78579 A36 1.96086 0.00038 0.00000 0.01963 0.01975 1.98061 A37 1.88165 0.00039 0.00000 0.02082 0.02078 1.90244 A38 1.26540 0.00064 0.00000 0.02682 0.02702 1.29242 A39 0.82893 -0.00028 0.00000 -0.00183 -0.00196 0.82697 A40 0.83005 -0.00034 0.00000 -0.00748 -0.00760 0.82245 A41 0.74163 -0.00018 0.00000 -0.00081 -0.00098 0.74065 A42 0.74453 -0.00017 0.00000 -0.00273 -0.00286 0.74167 A43 0.82841 -0.00025 0.00000 -0.00229 -0.00241 0.82600 A44 1.19852 -0.00003 0.00000 -0.01462 -0.01454 1.18398 A45 1.85988 0.00060 0.00000 0.02965 0.02955 1.88944 A46 1.93978 0.00049 0.00000 0.02552 0.02536 1.96514 A47 0.81858 -0.00022 0.00000 -0.00259 -0.00268 0.81590 A48 1.83225 -0.00015 0.00000 -0.01535 -0.01542 1.81683 A49 1.23866 0.00086 0.00000 0.03753 0.03773 1.27639 A50 1.94080 0.00059 0.00000 0.02800 0.02814 1.96894 A51 1.89589 -0.00022 0.00000 -0.01521 -0.01526 1.88063 A52 1.92431 0.00069 0.00000 0.03414 0.03439 1.95871 A53 2.02441 -0.00022 0.00000 -0.00787 -0.00800 2.01641 A54 2.08920 -0.00022 0.00000 -0.00535 -0.00545 2.08375 A55 2.10506 -0.00005 0.00000 -0.00601 -0.00728 2.09778 A56 0.75664 -0.00032 0.00000 -0.01211 -0.01210 0.74454 A57 0.90781 -0.00041 0.00000 -0.00705 -0.00706 0.90075 A58 1.79062 0.00028 0.00000 0.03504 0.03495 1.82557 A59 1.71867 -0.00065 0.00000 -0.02583 -0.02578 1.69289 A60 0.75698 -0.00033 0.00000 -0.01234 -0.01232 0.74466 A61 1.59370 -0.00064 0.00000 -0.03235 -0.03241 1.56128 A62 1.18748 0.00057 0.00000 0.05236 0.05222 1.23970 A63 1.59551 -0.00068 0.00000 -0.03347 -0.03353 1.56198 A64 1.71695 -0.00061 0.00000 -0.02494 -0.02488 1.69207 A65 1.79072 0.00027 0.00000 0.03513 0.03504 1.82576 A66 2.04458 -0.00008 0.00000 -0.00014 0.00023 2.04481 A67 2.13380 -0.00014 0.00000 -0.00610 -0.00705 2.12675 A68 2.04436 -0.00008 0.00000 0.00007 0.00047 2.04483 A69 0.82777 -0.00023 0.00000 -0.00196 -0.00208 0.82569 A70 0.81848 -0.00022 0.00000 -0.00250 -0.00260 0.81588 A71 1.89560 -0.00021 0.00000 -0.01497 -0.01502 1.88058 A72 1.92636 0.00065 0.00000 0.03305 0.03330 1.95966 A73 0.74498 -0.00017 0.00000 -0.00295 -0.00309 0.74190 A74 1.93748 0.00055 0.00000 0.02667 0.02651 1.96399 A75 1.19845 -0.00003 0.00000 -0.01461 -0.01454 1.18391 A76 1.86279 0.00055 0.00000 0.02832 0.02822 1.89102 A77 1.93912 0.00064 0.00000 0.02905 0.02918 1.96830 A78 1.83225 -0.00016 0.00000 -0.01550 -0.01557 1.81668 A79 1.24098 0.00082 0.00000 0.03638 0.03658 1.27756 A80 2.08948 -0.00022 0.00000 -0.00545 -0.00554 2.08394 A81 2.10467 -0.00005 0.00000 -0.00587 -0.00714 2.09752 A82 2.02437 -0.00022 0.00000 -0.00789 -0.00802 2.01635 D1 -3.01457 0.00057 0.00000 0.03082 0.03073 -2.98385 D2 0.47400 0.00145 0.00000 0.05304 0.05298 0.52698 D3 2.04495 0.00052 0.00000 0.01253 0.01248 2.05743 D4 1.28819 0.00096 0.00000 0.02834 0.02833 1.31652 D5 -0.27347 -0.00091 0.00000 -0.02574 -0.02564 -0.29911 D6 -3.06808 -0.00002 0.00000 -0.00353 -0.00339 -3.07147 D7 -1.49713 -0.00095 0.00000 -0.04404 -0.04389 -1.54102 D8 -2.25390 -0.00051 0.00000 -0.02823 -0.02803 -2.28193 D9 1.97964 -0.00006 0.00000 0.01652 0.01661 1.99625 D10 -0.81497 0.00083 0.00000 0.03874 0.03886 -0.77611 D11 0.75598 -0.00011 0.00000 -0.00178 -0.00164 0.75434 D12 -0.00079 0.00033 0.00000 0.01403 0.01421 0.01343 D13 1.17153 0.00002 0.00000 0.01198 0.01215 1.18368 D14 -1.62309 0.00091 0.00000 0.03420 0.03440 -1.58868 D15 -0.05213 -0.00003 0.00000 -0.00632 -0.00610 -0.05823 D16 -0.80890 0.00041 0.00000 0.00949 0.00976 -0.79914 D17 -2.52972 0.00011 0.00000 0.00869 0.00867 -2.52104 D18 -1.50151 0.00003 0.00000 -0.00089 -0.00097 -1.50248 D19 3.10153 -0.00005 0.00000 -0.01808 -0.01812 3.08341 D20 -1.08061 -0.00028 0.00000 -0.01631 -0.01643 -1.09704 D21 1.53141 0.00000 0.00000 0.00056 0.00063 1.53204 D22 2.55962 -0.00009 0.00000 -0.00902 -0.00902 2.55060 D23 0.87947 -0.00017 0.00000 -0.02621 -0.02616 0.85331 D24 2.98052 -0.00040 0.00000 -0.02444 -0.02448 2.95604 D25 -3.10716 0.00008 0.00000 0.01088 0.01080 -3.09636 D26 -2.07895 -0.00001 0.00000 0.00131 0.00116 -2.07779 D27 2.52409 -0.00009 0.00000 -0.01588 -0.01599 2.50810 D28 -1.65805 -0.00032 0.00000 -0.01411 -0.01430 -1.67236 D29 2.14791 0.00004 0.00000 0.00769 0.00774 2.15565 D30 -3.10707 -0.00004 0.00000 -0.00189 -0.00190 -3.10897 D31 1.49597 -0.00012 0.00000 -0.01908 -0.01905 1.47692 D32 -2.68617 -0.00035 0.00000 -0.01731 -0.01737 -2.70354 D33 -0.47409 -0.00145 0.00000 -0.05295 -0.05289 -0.52697 D34 3.06738 0.00002 0.00000 0.00386 0.00373 3.07110 D35 0.81583 -0.00084 0.00000 -0.03909 -0.03920 0.77663 D36 1.62416 -0.00093 0.00000 -0.03470 -0.03490 1.58927 D37 3.01454 -0.00056 0.00000 -0.03076 -0.03067 2.98387 D38 0.27281 0.00090 0.00000 0.02605 0.02594 0.29876 D39 -1.97873 0.00004 0.00000 -0.01691 -0.01699 -1.99572 D40 -1.17040 -0.00004 0.00000 -0.01251 -0.01268 -1.18308 D41 -1.28899 -0.00094 0.00000 -0.02778 -0.02778 -1.31677 D42 2.25247 0.00053 0.00000 0.02904 0.02883 2.28131 D43 0.00093 -0.00033 0.00000 -0.01392 -0.01410 -0.01317 D44 0.80926 -0.00042 0.00000 -0.00953 -0.00979 0.79947 D45 -2.04604 -0.00049 0.00000 -0.01180 -0.01175 -2.05779 D46 1.49542 0.00097 0.00000 0.04502 0.04486 1.54028 D47 -0.75613 0.00011 0.00000 0.00206 0.00193 -0.75419 D48 0.05221 0.00003 0.00000 0.00646 0.00624 0.05845 D49 -2.49261 -0.00004 0.00000 0.00825 0.00829 -2.48432 D50 -1.45504 -0.00003 0.00000 0.00682 0.00679 -1.44825 D51 -3.08404 0.00005 0.00000 0.01507 0.01504 -3.06900 D52 -0.84793 0.00010 0.00000 0.01830 0.01809 -0.82984 D53 1.66709 0.00025 0.00000 0.01297 0.01306 1.68015 D54 2.70467 0.00026 0.00000 0.01155 0.01155 2.71622 D55 1.07567 0.00034 0.00000 0.01979 0.01980 1.09547 D56 -2.97141 0.00039 0.00000 0.02303 0.02286 -2.94855 D57 3.11569 -0.00016 0.00000 -0.01012 -0.01025 3.10544 D58 -2.12992 -0.00015 0.00000 -0.01154 -0.01175 -2.14167 D59 2.52427 -0.00007 0.00000 -0.00330 -0.00350 2.52076 D60 -1.52281 -0.00002 0.00000 -0.00006 -0.00045 -1.52326 D61 2.07037 0.00006 0.00000 0.00360 0.00373 2.07410 D62 3.10795 0.00007 0.00000 0.00218 0.00223 3.11017 D63 1.47895 0.00015 0.00000 0.01042 0.01048 1.48942 D64 -2.56813 0.00020 0.00000 0.01366 0.01353 -2.55460 D65 -1.66591 -0.00028 0.00000 -0.01356 -0.01364 -1.67955 D66 -2.70455 -0.00027 0.00000 -0.01160 -0.01159 -2.71614 D67 -1.07530 -0.00036 0.00000 -0.02024 -0.02025 -1.09555 D68 2.97057 -0.00039 0.00000 -0.02286 -0.02267 2.94789 D69 2.49340 0.00003 0.00000 -0.00866 -0.00871 2.48470 D70 1.45477 0.00004 0.00000 -0.00669 -0.00666 1.44811 D71 3.08401 -0.00005 0.00000 -0.01534 -0.01532 3.06869 D72 0.84669 -0.00008 0.00000 -0.01795 -0.01774 0.82896 D73 -2.06927 -0.00008 0.00000 -0.00399 -0.00411 -2.07338 D74 -3.10791 -0.00006 0.00000 -0.00202 -0.00206 -3.10997 D75 -1.47866 -0.00016 0.00000 -0.01067 -0.01072 -1.48938 D76 2.56721 -0.00019 0.00000 -0.01328 -0.01314 2.55407 D77 -3.11528 0.00015 0.00000 0.01025 0.01036 -3.10491 D78 2.12927 0.00017 0.00000 0.01222 0.01241 2.14169 D79 -2.52467 0.00007 0.00000 0.00357 0.00375 -2.52091 D80 1.52120 0.00004 0.00000 0.00096 0.00133 1.52253 D81 1.50173 -0.00004 0.00000 0.00070 0.00077 1.50250 D82 2.52935 -0.00011 0.00000 -0.00848 -0.00849 2.52087 D83 1.08097 0.00026 0.00000 0.01587 0.01599 1.09696 D84 -3.10150 0.00005 0.00000 0.01770 0.01774 -3.08377 D85 -2.56058 0.00009 0.00000 0.00945 0.00946 -2.55112 D86 -1.53296 0.00003 0.00000 0.00027 0.00020 -1.53276 D87 -2.98134 0.00040 0.00000 0.02463 0.02468 -2.95667 D88 -0.88063 0.00019 0.00000 0.02646 0.02642 -0.85421 D89 2.07995 -0.00001 0.00000 -0.00160 -0.00146 2.07849 D90 3.10757 -0.00008 0.00000 -0.01078 -0.01072 3.09685 D91 1.65918 0.00029 0.00000 0.01357 0.01376 1.67295 D92 -2.52329 0.00008 0.00000 0.01541 0.01551 -2.50778 D93 3.10710 0.00005 0.00000 0.00205 0.00207 3.10918 D94 -2.14846 -0.00002 0.00000 -0.00713 -0.00719 -2.15565 D95 2.68634 0.00035 0.00000 0.01722 0.01729 2.70363 D96 -1.49613 0.00014 0.00000 0.01905 0.01904 -1.47710 D97 -0.74227 0.00000 0.00000 0.00102 0.00046 -0.74181 D98 0.00790 -0.00038 0.00000 -0.01464 -0.01489 -0.00699 D99 -1.89208 -0.00031 0.00000 -0.04098 -0.04123 -1.93331 D100 0.87222 -0.00122 0.00000 -0.05938 -0.05952 0.81270 D101 0.05910 -0.00001 0.00000 0.00683 0.00649 0.06559 D102 0.80927 -0.00038 0.00000 -0.00883 -0.00886 0.80041 D103 -1.09071 -0.00032 0.00000 -0.03517 -0.03520 -1.12591 D104 1.67359 -0.00123 0.00000 -0.05357 -0.05349 1.62010 D105 -2.08266 -0.00016 0.00000 0.00705 0.00682 -2.07583 D106 -1.33248 -0.00054 0.00000 -0.00861 -0.00853 -1.34101 D107 3.05072 -0.00047 0.00000 -0.03495 -0.03487 3.01585 D108 -0.46816 -0.00138 0.00000 -0.05334 -0.05316 -0.52132 D109 1.45209 0.00132 0.00000 0.06490 0.06455 1.51663 D110 2.20226 0.00094 0.00000 0.04925 0.04919 2.25145 D111 0.30228 0.00101 0.00000 0.02291 0.02286 0.32513 D112 3.06658 0.00010 0.00000 0.00451 0.00456 3.07114 D113 -0.00775 0.00038 0.00000 0.01475 0.01501 0.00725 D114 -0.80896 0.00038 0.00000 0.00887 0.00889 -0.80008 D115 1.33148 0.00056 0.00000 0.00931 0.00922 1.34070 D116 -2.20371 -0.00093 0.00000 -0.04843 -0.04839 -2.25210 D117 0.74221 0.00001 0.00000 -0.00082 -0.00025 0.74196 D118 -0.05900 0.00001 0.00000 -0.00670 -0.00637 -0.06537 D119 2.08144 0.00019 0.00000 -0.00626 -0.00603 2.07541 D120 -1.45375 -0.00130 0.00000 -0.06400 -0.06364 -1.51739 D121 -0.87129 0.00120 0.00000 0.05896 0.05913 -0.81216 D122 -1.67250 0.00120 0.00000 0.05308 0.05301 -1.61949 D123 0.46794 0.00138 0.00000 0.05352 0.05334 0.52129 D124 -3.06725 -0.00011 0.00000 -0.00421 -0.00426 -3.07151 D125 1.89306 0.00030 0.00000 0.04053 0.04078 1.93385 D126 1.09185 0.00029 0.00000 0.03465 0.03466 1.12652 D127 -3.05089 0.00047 0.00000 0.03508 0.03500 -3.01589 D128 -0.30290 -0.00101 0.00000 -0.02265 -0.02261 -0.32551 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.133611 0.001800 NO RMS Displacement 0.013137 0.001200 NO Predicted change in Energy=-2.675711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225791 -0.930442 -1.979639 2 1 0 1.291855 -1.996646 -2.081829 3 1 0 2.148686 -0.397090 -2.107272 4 6 0 0.022919 -0.301166 -2.219453 5 1 0 0.023186 0.773177 -2.254834 6 6 0 -1.181592 -0.930174 -1.987398 7 1 0 -1.247028 -1.996365 -2.090057 8 1 0 -2.103626 -0.396762 -2.120570 9 6 0 1.218082 -1.073984 0.176928 10 1 0 1.284239 -2.146431 0.179110 11 1 0 2.139041 -0.553323 0.357698 12 6 0 0.013056 -0.470278 0.463049 13 1 0 0.012940 0.600439 0.568292 14 6 0 -1.190391 -1.073529 0.169214 15 1 0 -1.257177 -2.145934 0.170888 16 1 0 -2.112168 -0.552404 0.344504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073125 0.000000 3 H 1.073541 1.814769 0.000000 4 C 1.378550 2.122214 2.130885 0.000000 5 H 2.103405 3.051454 2.430854 1.074926 0.000000 6 C 2.407396 2.695222 3.374804 1.378531 2.103430 7 H 2.695036 2.538897 3.753512 2.122076 3.051386 8 H 3.374862 3.753721 4.252333 2.130988 2.431072 9 C 2.161352 2.441051 2.557691 2.787168 3.279215 10 H 2.478355 2.265908 3.005829 3.278573 4.004804 11 H 2.537595 2.958411 2.469936 3.344139 3.614107 12 C 2.765719 3.231336 3.342578 2.687846 2.988841 13 H 3.210383 3.924745 3.565827 2.929935 2.828425 14 C 3.236662 3.475757 4.097487 2.788261 3.280107 15 H 3.502472 3.405082 4.455151 3.279565 4.005579 16 H 4.084914 4.422703 4.918354 3.345982 3.615724 6 7 8 9 10 6 C 0.000000 7 H 1.073119 0.000000 8 H 1.073503 1.814778 0.000000 9 C 3.234722 3.473726 4.095225 0.000000 10 H 3.500481 3.402786 4.452808 1.074488 0.000000 11 H 4.082659 4.420333 4.915949 1.073281 1.816748 12 C 2.764667 3.230341 3.340784 1.377829 2.122739 13 H 3.209554 3.923994 3.564302 2.099816 3.051715 14 C 2.161390 2.441135 2.556389 2.408485 2.697223 15 H 2.478303 2.265910 3.004473 2.697409 2.541429 16 H 2.538986 2.959827 2.469998 3.375009 3.755510 11 12 13 14 15 11 H 0.000000 12 C 2.130213 0.000000 13 H 2.428132 1.075877 0.000000 14 C 3.375094 1.377874 2.099866 0.000000 15 H 3.755743 2.122893 3.051834 1.074484 0.000000 16 H 4.251230 2.130111 2.428006 1.073298 1.816725 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 1.082614 1.197366 0.191880 2 1 0 1.109684 1.263091 1.262649 3 1 0 1.256627 2.118659 -0.331025 4 6 0 1.354725 -0.008152 -0.418925 5 1 0 1.466093 -0.008883 -1.488065 6 6 0 1.067056 -1.209979 0.191981 7 1 0 1.093321 -1.275753 1.262760 8 1 0 1.228729 -2.133583 -0.330731 9 6 0 -1.078677 1.210591 0.182347 10 1 0 -1.156154 1.277421 1.251952 11 1 0 -1.213197 2.132937 -0.349739 12 6 0 -1.332988 0.008019 -0.440196 13 1 0 -1.362145 0.008266 -1.515678 14 6 0 -1.094277 -1.197844 0.182258 15 1 0 -1.172532 -1.263955 1.251847 16 1 0 -1.241145 -2.118201 -0.350041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5206116 3.8209833 2.4172750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6110941366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.600658791 A.U. after 12 cycles Convg = 0.6869D-08 -V/T = 2.0015 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 -0.000086126 0.001552535 0.004084145 2 1 0.000293062 -0.000579339 -0.001342171 3 1 -0.000307041 -0.000403338 -0.001606239 4 6 0.000000395 -0.003744738 -0.008312602 5 1 0.000006506 0.000801309 -0.002017754 6 6 -0.000049372 0.001546797 0.004074719 7 1 -0.000300365 -0.000586804 -0.001339187 8 1 0.000310825 -0.000388698 -0.001685951 9 6 0.000299884 0.003393640 -0.003902919 10 1 0.000315451 0.000236299 0.000267701 11 1 -0.000236168 -0.000665233 0.002257217 12 6 -0.000014268 -0.004039458 0.007539975 13 1 -0.000019093 -0.000118732 0.003448514 14 6 -0.000128735 0.003424451 -0.003913797 15 1 -0.000299944 0.000236751 0.000272347 16 1 0.000214990 -0.000665441 0.002176002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008312602 RMS 0.002443320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001957706 RMS 0.000346456 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02977 0.00280 0.00411 0.00464 0.00825 Eigenvalues --- 0.00873 0.01086 0.01089 0.01162 0.01184 Eigenvalues --- 0.01192 0.01223 0.01282 0.01304 0.01390 Eigenvalues --- 0.01485 0.01549 0.01974 0.02168 0.02682 Eigenvalues --- 0.04184 0.04354 0.04533 0.04644 0.04682 Eigenvalues --- 0.05155 0.05241 0.07557 0.18883 0.23734 Eigenvalues --- 0.24170 0.25700 0.26797 0.27095 0.27247 Eigenvalues --- 0.27588 0.27991 0.28272 0.29795 0.33836 Eigenvalues --- 0.34959 0.35847 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R24 R21 1 -0.29134 0.29113 -0.17659 0.17235 0.17184 R5 R22 R6 D112 D4 1 -0.17074 0.15504 -0.15080 0.12944 0.12845 RFO step: Lambda0=3.465813036D-10 Lambda=-2.78871042D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.01364982 RMS(Int)= 0.00028919 Iteration 2 RMS(Cart)= 0.00019510 RMS(Int)= 0.00018073 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02791 0.00021 0.00000 0.00104 0.00083 2.02874 R2 2.02870 -0.00010 0.00000 0.00053 0.00063 2.02933 R3 2.60508 -0.00022 0.00000 0.00297 0.00302 2.60811 R4 4.08436 -0.00010 0.00000 -0.02336 -0.02324 4.06113 R5 4.68341 -0.00032 0.00000 -0.05333 -0.05333 4.63008 R6 4.79536 0.00056 0.00000 0.03034 0.03029 4.82565 R7 5.22645 0.00046 0.00000 0.03258 0.03247 5.25892 R8 4.61292 0.00038 0.00000 -0.01476 -0.01461 4.59831 R9 4.83334 0.00026 0.00000 0.01018 0.01024 4.84357 R10 2.03132 0.00048 0.00000 0.00130 0.00109 2.03240 R11 2.60505 -0.00021 0.00000 0.00296 0.00300 2.60805 R12 5.26698 0.00022 0.00000 0.01065 0.01057 5.27756 R13 5.07929 0.00132 0.00000 0.08028 0.08030 5.15960 R14 5.53677 0.00196 0.00000 0.17262 0.17208 5.70885 R15 5.26905 0.00016 0.00000 0.00919 0.00911 5.27816 R16 5.64809 0.00166 0.00000 0.11934 0.11931 5.76740 R17 2.02790 0.00022 0.00000 0.00105 0.00083 2.02873 R18 2.02863 -0.00011 0.00000 0.00060 0.00070 2.02933 R19 5.22446 0.00051 0.00000 0.03398 0.03387 5.25833 R20 4.08443 -0.00010 0.00000 -0.02342 -0.02330 4.06114 R21 4.68331 -0.00032 0.00000 -0.05334 -0.05333 4.62998 R22 4.79799 0.00052 0.00000 0.02877 0.02872 4.82671 R23 4.61308 0.00039 0.00000 -0.01477 -0.01462 4.59846 R24 4.83087 0.00030 0.00000 0.01167 0.01172 4.84259 R25 2.03049 -0.00010 0.00000 -0.00013 -0.00010 2.03039 R26 2.02821 -0.00022 0.00000 0.00082 0.00104 2.02925 R27 2.60372 -0.00028 0.00000 0.00357 0.00381 2.60753 R28 2.03311 -0.00009 0.00000 0.00078 0.00129 2.03440 R29 2.60380 -0.00030 0.00000 0.00354 0.00380 2.60760 R30 2.03048 -0.00010 0.00000 -0.00011 -0.00008 2.03040 R31 2.02824 -0.00021 0.00000 0.00081 0.00102 2.02926 A1 2.01459 -0.00014 0.00000 -0.00668 -0.00684 2.00775 A2 2.08367 -0.00017 0.00000 -0.00479 -0.00493 2.07874 A3 1.15274 0.00019 0.00000 -0.00283 -0.00276 1.14998 A4 1.78566 0.00008 0.00000 -0.00180 -0.00184 1.78381 A5 1.85085 0.00007 0.00000 -0.00113 -0.00118 1.84967 A6 2.09746 0.00000 0.00000 -0.00479 -0.00525 2.09221 A7 1.90397 0.00021 0.00000 0.01757 0.01749 1.92146 A8 1.29355 0.00037 0.00000 0.02296 0.02312 1.31667 A9 1.98155 0.00024 0.00000 0.01761 0.01770 1.99925 A10 1.97803 0.00017 0.00000 0.01467 0.01457 1.99260 A11 1.98933 0.00024 0.00000 0.01514 0.01513 2.00445 A12 0.74088 -0.00013 0.00000 -0.00030 -0.00045 0.74043 A13 0.82667 -0.00015 0.00000 -0.00085 -0.00094 0.82573 A14 0.82246 -0.00018 0.00000 -0.00583 -0.00594 0.81651 A15 2.05075 -0.00009 0.00000 -0.00118 -0.00104 2.04971 A16 2.12333 0.00002 0.00000 -0.00073 -0.00109 2.12224 A17 1.54872 -0.00035 0.00000 -0.02274 -0.02277 1.52595 A18 1.67520 -0.00021 0.00000 -0.01086 -0.01092 1.66428 A19 2.05082 -0.00009 0.00000 -0.00133 -0.00120 2.04962 A20 1.88107 0.00000 0.00000 0.01717 0.01708 1.89815 A21 1.29092 0.00028 0.00000 0.03696 0.03697 1.32789 A22 1.88090 0.00000 0.00000 0.01712 0.01703 1.89793 A23 1.67441 -0.00019 0.00000 -0.01041 -0.01047 1.66394 A24 1.54806 -0.00033 0.00000 -0.02213 -0.02216 1.52590 A25 0.75060 -0.00026 0.00000 -0.01422 -0.01427 0.73633 A26 0.89338 -0.00014 0.00000 -0.00134 -0.00146 0.89192 A27 0.75049 -0.00026 0.00000 -0.01408 -0.01414 0.73635 A28 2.08348 -0.00017 0.00000 -0.00475 -0.00489 2.07860 A29 2.09771 0.00000 0.00000 -0.00491 -0.00537 2.09234 A30 1.97913 0.00014 0.00000 0.01407 0.01397 1.99310 A31 1.98992 0.00022 0.00000 0.01459 0.01458 2.00450 A32 2.01467 -0.00014 0.00000 -0.00667 -0.00684 2.00783 A33 1.85086 0.00007 0.00000 -0.00125 -0.00130 1.84956 A34 1.15279 0.00020 0.00000 -0.00281 -0.00274 1.15004 A35 1.78579 0.00009 0.00000 -0.00169 -0.00173 1.78405 A36 1.98061 0.00025 0.00000 0.01829 0.01838 1.99900 A37 1.90244 0.00023 0.00000 0.01834 0.01827 1.92071 A38 1.29242 0.00039 0.00000 0.02364 0.02380 1.31622 A39 0.82697 -0.00016 0.00000 -0.00102 -0.00112 0.82585 A40 0.82245 -0.00018 0.00000 -0.00585 -0.00596 0.81649 A41 0.74065 -0.00012 0.00000 -0.00018 -0.00032 0.74033 A42 0.74167 -0.00006 0.00000 -0.00129 -0.00139 0.74028 A43 0.82600 -0.00010 0.00000 -0.00086 -0.00094 0.82506 A44 1.18398 -0.00011 0.00000 -0.02000 -0.01996 1.16402 A45 1.88944 0.00035 0.00000 0.02469 0.02456 1.91400 A46 1.96514 0.00029 0.00000 0.02235 0.02219 1.98733 A47 0.81590 -0.00010 0.00000 -0.00230 -0.00238 0.81352 A48 1.81683 -0.00013 0.00000 -0.01884 -0.01892 1.79791 A49 1.27639 0.00051 0.00000 0.03199 0.03213 1.30852 A50 1.96894 0.00038 0.00000 0.02539 0.02546 1.99440 A51 1.88063 -0.00018 0.00000 -0.01860 -0.01865 1.86198 A52 1.95871 0.00046 0.00000 0.02998 0.03014 1.98885 A53 2.01641 -0.00016 0.00000 -0.00728 -0.00723 2.00918 A54 2.08375 -0.00018 0.00000 -0.00472 -0.00463 2.07912 A55 2.09778 0.00002 0.00000 -0.00465 -0.00566 2.09212 A56 0.74454 -0.00015 0.00000 -0.01205 -0.01203 0.73251 A57 0.90075 -0.00016 0.00000 -0.00526 -0.00528 0.89547 A58 1.82557 0.00027 0.00000 0.04238 0.04228 1.86785 A59 1.69289 -0.00031 0.00000 -0.02074 -0.02072 1.67217 A60 0.74466 -0.00016 0.00000 -0.01218 -0.01215 0.73251 A61 1.56128 -0.00038 0.00000 -0.02978 -0.02977 1.53152 A62 1.23970 0.00044 0.00000 0.06112 0.06100 1.30069 A63 1.56198 -0.00040 0.00000 -0.03040 -0.03038 1.53160 A64 1.69207 -0.00029 0.00000 -0.02026 -0.02024 1.67182 A65 1.82576 0.00027 0.00000 0.04244 0.04234 1.86810 A66 2.04481 -0.00007 0.00000 0.00127 0.00165 2.04647 A67 2.12675 0.00001 0.00000 -0.00319 -0.00402 2.12273 A68 2.04483 -0.00007 0.00000 0.00139 0.00180 2.04663 A69 0.82569 -0.00009 0.00000 -0.00067 -0.00076 0.82493 A70 0.81588 -0.00010 0.00000 -0.00226 -0.00234 0.81354 A71 1.88058 -0.00018 0.00000 -0.01844 -0.01849 1.86209 A72 1.95966 0.00045 0.00000 0.02931 0.02947 1.98913 A73 0.74190 -0.00007 0.00000 -0.00140 -0.00151 0.74039 A74 1.96399 0.00032 0.00000 0.02297 0.02281 1.98680 A75 1.18391 -0.00011 0.00000 -0.01998 -0.01994 1.16397 A76 1.89102 0.00033 0.00000 0.02391 0.02378 1.91479 A77 1.96830 0.00040 0.00000 0.02598 0.02604 1.99435 A78 1.81668 -0.00014 0.00000 -0.01891 -0.01899 1.79769 A79 1.27756 0.00049 0.00000 0.03131 0.03144 1.30900 A80 2.08394 -0.00019 0.00000 -0.00481 -0.00472 2.07923 A81 2.09752 0.00002 0.00000 -0.00453 -0.00554 2.09198 A82 2.01635 -0.00016 0.00000 -0.00728 -0.00724 2.00912 D1 -2.98385 0.00034 0.00000 0.03004 0.02998 -2.95387 D2 0.52698 0.00081 0.00000 0.04019 0.04021 0.56718 D3 2.05743 0.00019 0.00000 0.00016 0.00011 2.05754 D4 1.31652 0.00049 0.00000 0.01695 0.01698 1.33350 D5 -0.29911 -0.00045 0.00000 -0.01172 -0.01164 -0.31076 D6 -3.07147 0.00002 0.00000 -0.00157 -0.00141 -3.07289 D7 -1.54102 -0.00059 0.00000 -0.04161 -0.04151 -1.58253 D8 -2.28193 -0.00029 0.00000 -0.02481 -0.02464 -2.30657 D9 1.99625 0.00008 0.00000 0.02797 0.02805 2.02429 D10 -0.77611 0.00055 0.00000 0.03812 0.03828 -0.73784 D11 0.75434 -0.00006 0.00000 -0.00192 -0.00182 0.75252 D12 0.01343 0.00024 0.00000 0.01487 0.01505 0.02848 D13 1.18368 0.00014 0.00000 0.02270 0.02283 1.20650 D14 -1.58868 0.00061 0.00000 0.03284 0.03306 -1.55563 D15 -0.05823 0.00000 0.00000 -0.00719 -0.00704 -0.06527 D16 -0.79914 0.00030 0.00000 0.00960 0.00983 -0.78931 D17 -2.52104 0.00005 0.00000 0.00526 0.00529 -2.51575 D18 -1.50248 -0.00002 0.00000 -0.00570 -0.00575 -1.50823 D19 3.08341 -0.00013 0.00000 -0.02699 -0.02713 3.05628 D20 -1.09704 -0.00024 0.00000 -0.02073 -0.02077 -1.11781 D21 1.53204 0.00001 0.00000 0.00245 0.00258 1.53462 D22 2.55060 -0.00006 0.00000 -0.00851 -0.00847 2.54214 D23 0.85331 -0.00017 0.00000 -0.02980 -0.02984 0.82347 D24 2.95604 -0.00028 0.00000 -0.02354 -0.02348 2.93256 D25 -3.09636 0.00004 0.00000 0.01122 0.01119 -3.08516 D26 -2.07779 -0.00003 0.00000 0.00026 0.00015 -2.07764 D27 2.50810 -0.00014 0.00000 -0.02103 -0.02123 2.48687 D28 -1.67236 -0.00026 0.00000 -0.01477 -0.01486 -1.68722 D29 2.15565 0.00005 0.00000 0.00820 0.00828 2.16393 D30 -3.10897 -0.00002 0.00000 -0.00276 -0.00276 -3.11174 D31 1.47692 -0.00013 0.00000 -0.02405 -0.02414 1.45278 D32 -2.70354 -0.00025 0.00000 -0.01779 -0.01778 -2.72132 D33 -0.52697 -0.00080 0.00000 -0.04009 -0.04010 -0.56707 D34 3.07110 -0.00002 0.00000 0.00185 0.00170 3.07280 D35 0.77663 -0.00056 0.00000 -0.03827 -0.03842 0.73821 D36 1.58927 -0.00062 0.00000 -0.03306 -0.03326 1.55600 D37 2.98387 -0.00033 0.00000 -0.02997 -0.02990 2.95397 D38 0.29876 0.00045 0.00000 0.01197 0.01190 0.31065 D39 -1.99572 -0.00009 0.00000 -0.02815 -0.02822 -2.02393 D40 -1.18308 -0.00015 0.00000 -0.02294 -0.02307 -1.20615 D41 -1.31677 -0.00048 0.00000 -0.01658 -0.01662 -1.33338 D42 2.28131 0.00030 0.00000 0.02536 0.02518 2.30649 D43 -0.01317 -0.00023 0.00000 -0.01476 -0.01493 -0.02810 D44 0.79947 -0.00030 0.00000 -0.00955 -0.00978 0.78969 D45 -2.05779 -0.00018 0.00000 0.00029 0.00033 -2.05746 D46 1.54028 0.00060 0.00000 0.04223 0.04213 1.58241 D47 -0.75419 0.00006 0.00000 0.00211 0.00202 -0.75218 D48 0.05845 0.00000 0.00000 0.00732 0.00717 0.06561 D49 -2.48432 0.00002 0.00000 0.01200 0.01207 -2.47226 D50 -1.44825 0.00003 0.00000 0.01177 0.01177 -1.43648 D51 -3.06900 0.00007 0.00000 0.02155 0.02156 -3.04744 D52 -0.82984 0.00007 0.00000 0.01958 0.01943 -0.81041 D53 1.68015 0.00020 0.00000 0.01257 0.01265 1.69279 D54 2.71622 0.00021 0.00000 0.01234 0.01235 2.72858 D55 1.09547 0.00025 0.00000 0.02213 0.02214 1.11762 D56 -2.94855 0.00025 0.00000 0.02015 0.02001 -2.92854 D57 3.10544 -0.00016 0.00000 -0.01267 -0.01287 3.09257 D58 -2.14167 -0.00015 0.00000 -0.01290 -0.01316 -2.15483 D59 2.52076 -0.00011 0.00000 -0.00312 -0.00337 2.51739 D60 -1.52326 -0.00011 0.00000 -0.00509 -0.00550 -1.52877 D61 2.07410 0.00005 0.00000 0.00316 0.00325 2.07735 D62 3.11017 0.00006 0.00000 0.00292 0.00296 3.11313 D63 1.48942 0.00010 0.00000 0.01271 0.01275 1.50217 D64 -2.55460 0.00009 0.00000 0.01073 0.01062 -2.54398 D65 -1.67955 -0.00021 0.00000 -0.01286 -0.01293 -1.69248 D66 -2.71614 -0.00021 0.00000 -0.01234 -0.01234 -2.72848 D67 -1.09555 -0.00026 0.00000 -0.02235 -0.02236 -1.11792 D68 2.94789 -0.00024 0.00000 -0.02001 -0.01986 2.92803 D69 2.48470 -0.00002 0.00000 -0.01224 -0.01231 2.47238 D70 1.44811 -0.00002 0.00000 -0.01172 -0.01172 1.43639 D71 3.06869 -0.00007 0.00000 -0.02173 -0.02174 3.04695 D72 0.82896 -0.00005 0.00000 -0.01939 -0.01924 0.80971 D73 -2.07338 -0.00005 0.00000 -0.00329 -0.00339 -2.07677 D74 -3.10997 -0.00005 0.00000 -0.00277 -0.00280 -3.11277 D75 -1.48938 -0.00010 0.00000 -0.01278 -0.01282 -1.50220 D76 2.55407 -0.00008 0.00000 -0.01044 -0.01032 2.54374 D77 -3.10491 0.00015 0.00000 0.01277 0.01296 -3.09196 D78 2.14169 0.00016 0.00000 0.01330 0.01355 2.15524 D79 -2.52091 0.00010 0.00000 0.00328 0.00353 -2.51739 D80 1.52253 0.00012 0.00000 0.00562 0.00603 1.52856 D81 1.50250 0.00001 0.00000 0.00560 0.00566 1.50816 D82 2.52087 -0.00005 0.00000 -0.00514 -0.00518 2.51569 D83 1.09696 0.00024 0.00000 0.02047 0.02051 1.11747 D84 -3.08377 0.00013 0.00000 0.02676 0.02690 -3.05687 D85 -2.55112 0.00006 0.00000 0.00880 0.00876 -2.54237 D86 -1.53276 0.00000 0.00000 -0.00195 -0.00208 -1.53484 D87 -2.95667 0.00029 0.00000 0.02366 0.02361 -2.93306 D88 -0.85421 0.00018 0.00000 0.02995 0.03000 -0.82421 D89 2.07849 0.00002 0.00000 -0.00039 -0.00028 2.07821 D90 3.09685 -0.00004 0.00000 -0.01113 -0.01112 3.08573 D91 1.67295 0.00024 0.00000 0.01447 0.01457 1.68752 D92 -2.50778 0.00014 0.00000 0.02076 0.02096 -2.48682 D93 3.10918 0.00003 0.00000 0.00291 0.00292 3.11210 D94 -2.15565 -0.00004 0.00000 -0.00783 -0.00791 -2.16356 D95 2.70363 0.00025 0.00000 0.01778 0.01778 2.72141 D96 -1.47710 0.00014 0.00000 0.02407 0.02416 -1.45293 D97 -0.74181 -0.00011 0.00000 -0.00140 -0.00182 -0.74363 D98 -0.00699 -0.00030 0.00000 -0.01651 -0.01673 -0.02373 D99 -1.93331 -0.00042 0.00000 -0.05451 -0.05472 -1.98803 D100 0.81270 -0.00081 0.00000 -0.05563 -0.05584 0.75685 D101 0.06559 -0.00006 0.00000 0.00571 0.00547 0.07107 D102 0.80041 -0.00025 0.00000 -0.00940 -0.00944 0.79097 D103 -1.12591 -0.00037 0.00000 -0.04740 -0.04743 -1.17334 D104 1.62010 -0.00076 0.00000 -0.04853 -0.04855 1.57155 D105 -2.07583 -0.00006 0.00000 0.01296 0.01281 -2.06302 D106 -1.34101 -0.00025 0.00000 -0.00214 -0.00210 -1.34312 D107 3.01585 -0.00037 0.00000 -0.04015 -0.04009 2.97576 D108 -0.52132 -0.00077 0.00000 -0.04127 -0.04121 -0.56254 D109 1.51663 0.00077 0.00000 0.05636 0.05615 1.57278 D110 2.25145 0.00058 0.00000 0.04126 0.04123 2.29268 D111 0.32513 0.00046 0.00000 0.00326 0.00324 0.32838 D112 3.07114 0.00007 0.00000 0.00213 0.00212 3.07326 D113 0.00725 0.00030 0.00000 0.01662 0.01685 0.02411 D114 -0.80008 0.00025 0.00000 0.00946 0.00949 -0.79059 D115 1.34070 0.00027 0.00000 0.00258 0.00253 1.34323 D116 -2.25210 -0.00057 0.00000 -0.04072 -0.04070 -2.29280 D117 0.74196 0.00011 0.00000 0.00158 0.00200 0.74397 D118 -0.06537 0.00006 0.00000 -0.00559 -0.00536 -0.07073 D119 2.07541 0.00008 0.00000 -0.01246 -0.01231 2.06309 D120 -1.51739 -0.00076 0.00000 -0.05577 -0.05555 -1.57294 D121 -0.81216 0.00080 0.00000 0.05547 0.05569 -0.75647 D122 -1.61949 0.00075 0.00000 0.04830 0.04833 -1.57116 D123 0.52129 0.00077 0.00000 0.04143 0.04137 0.56266 D124 -3.07151 -0.00007 0.00000 -0.00188 -0.00187 -3.07338 D125 1.93385 0.00041 0.00000 0.05431 0.05453 1.98838 D126 1.12652 0.00036 0.00000 0.04715 0.04717 1.17369 D127 -3.01589 0.00038 0.00000 0.04027 0.04021 -2.97568 D128 -0.32551 -0.00046 0.00000 -0.00303 -0.00302 -0.32853 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.143788 0.001800 NO RMS Displacement 0.013665 0.001200 NO Predicted change in Energy=-1.492052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226542 -0.931972 -1.975220 2 1 0 1.296592 -1.998507 -2.075900 3 1 0 2.147254 -0.399926 -2.124973 4 6 0 0.022733 -0.310471 -2.238649 5 1 0 0.022990 0.763064 -2.303628 6 6 0 -1.182892 -0.931764 -1.983315 7 1 0 -1.252263 -1.998299 -2.084401 8 1 0 -2.102563 -0.399659 -2.139128 9 6 0 1.218777 -1.064614 0.169726 10 1 0 1.287905 -2.136753 0.157360 11 1 0 2.138159 -0.550961 0.379518 12 6 0 0.013219 -0.472972 0.486835 13 1 0 0.013040 0.591995 0.644382 14 6 0 -1.190511 -1.064047 0.161659 15 1 0 -1.260213 -2.136147 0.148908 16 1 0 -2.110957 -0.549878 0.365455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073564 0.000000 3 H 1.073876 1.811490 0.000000 4 C 1.380150 2.121006 2.129439 0.000000 5 H 2.104647 3.049623 2.428366 1.075500 0.000000 6 C 2.409447 2.700806 3.375320 1.380120 2.104565 7 H 2.700638 2.548869 3.756748 2.120889 3.049501 8 H 3.375376 3.756936 4.249841 2.129494 2.428366 9 C 2.149056 2.433320 2.563108 2.792762 3.299666 10 H 2.450135 2.237552 2.994010 3.267541 4.008169 11 H 2.553626 2.971986 2.509058 3.374561 3.660585 12 C 2.782903 3.246831 3.373571 2.730340 3.051977 13 H 3.264564 3.969652 3.634296 3.020994 2.952986 14 C 3.228907 3.473552 4.100051 2.793083 3.299781 15 H 3.485098 3.392045 4.449251 3.267946 4.008362 16 H 4.094344 4.435102 4.935290 3.375101 3.660813 6 7 8 9 10 6 C 0.000000 7 H 1.073559 0.000000 8 H 1.073876 1.811534 0.000000 9 C 3.228195 3.472592 4.099301 0.000000 10 H 3.484154 3.390740 4.448217 1.074437 0.000000 11 H 4.093577 4.434033 4.934592 1.073832 1.813015 12 C 2.782590 3.246432 3.373068 1.379844 2.121685 13 H 3.264488 3.969492 3.634154 2.103201 3.050990 14 C 2.149062 2.433398 2.562590 2.409302 2.700605 15 H 2.450080 2.237573 2.993335 2.700743 2.548133 16 H 2.554185 2.972722 2.509098 3.374966 3.756826 11 12 13 14 15 11 H 0.000000 12 C 2.129078 0.000000 13 H 2.427475 1.076557 0.000000 14 C 3.375021 1.379882 2.103338 0.000000 15 H 3.756985 2.121786 3.051135 1.074440 0.000000 16 H 4.249140 2.129031 2.427557 1.073836 1.812983 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 1.074053 1.202859 0.185551 2 1 0 1.107263 1.272678 1.256328 3 1 0 1.262138 2.122612 -0.335879 4 6 0 1.369965 -0.002508 -0.418056 5 1 0 1.502896 -0.002902 -1.485309 6 6 0 1.069339 -1.206583 0.185730 7 1 0 1.102213 -1.276186 1.256525 8 1 0 1.253694 -2.127220 -0.335470 9 6 0 -1.074997 1.206516 0.181894 10 1 0 -1.130284 1.275883 1.252663 11 1 0 -1.246903 2.126853 -0.343982 12 6 0 -1.360350 0.002490 -0.428731 13 1 0 -1.450040 0.002843 -1.501546 14 6 0 -1.079716 -1.202781 0.181713 15 1 0 -1.135353 -1.272245 1.252460 16 1 0 -1.255383 -2.122279 -0.344394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5272737 3.7952558 2.4026403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2798312778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602148550 A.U. after 12 cycles Convg = 0.4539D-08 -V/T = 2.0016 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 0.000082934 0.001235998 0.001746578 2 1 0.000141474 -0.000488502 -0.000420259 3 1 -0.000207437 -0.000253084 -0.000687660 4 6 0.000010910 -0.002320891 -0.003538629 5 1 0.000014650 0.000473204 -0.001411668 6 6 -0.000152070 0.001223924 0.001753581 7 1 -0.000154825 -0.000494594 -0.000417912 8 1 0.000220208 -0.000255564 -0.000717497 9 6 0.000372833 0.002153066 -0.001642000 10 1 0.000146679 0.000117932 0.000050828 11 1 -0.000193796 -0.000462383 0.000911092 12 6 -0.000006487 -0.002231184 0.002761090 13 1 -0.000023624 -0.000535521 0.002317343 14 6 -0.000298863 0.002174999 -0.001636759 15 1 -0.000133817 0.000121707 0.000052781 16 1 0.000181230 -0.000459106 0.000879092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538629 RMS 0.001179639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000962408 RMS 0.000182752 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02968 0.00279 0.00401 0.00471 0.00822 Eigenvalues --- 0.00881 0.01084 0.01086 0.01161 0.01179 Eigenvalues --- 0.01188 0.01218 0.01281 0.01301 0.01387 Eigenvalues --- 0.01489 0.01544 0.01967 0.02162 0.02672 Eigenvalues --- 0.04162 0.04330 0.04522 0.04629 0.04661 Eigenvalues --- 0.05131 0.05189 0.07462 0.18816 0.23668 Eigenvalues --- 0.24088 0.25646 0.26752 0.27067 0.27188 Eigenvalues --- 0.27559 0.27957 0.28202 0.29633 0.33743 Eigenvalues --- 0.34860 0.35749 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R24 R21 1 0.29252 -0.29230 0.17752 -0.17329 -0.17133 R5 R22 R6 D112 D4 1 0.17025 -0.15606 0.15184 -0.12811 -0.12694 RFO step: Lambda0=1.468751683D-11 Lambda=-1.06190347D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.01418635 RMS(Int)= 0.00029494 Iteration 2 RMS(Cart)= 0.00021021 RMS(Int)= 0.00016348 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02874 0.00022 0.00000 0.00099 0.00082 2.02957 R2 2.02933 -0.00009 0.00000 0.00022 0.00028 2.02961 R3 2.60811 -0.00013 0.00000 0.00236 0.00240 2.61050 R4 4.06113 -0.00004 0.00000 -0.01758 -0.01742 4.04371 R5 4.63008 -0.00018 0.00000 -0.05015 -0.05014 4.57995 R6 4.82565 0.00021 0.00000 0.02495 0.02495 4.85061 R7 5.25892 0.00019 0.00000 0.02771 0.02766 5.28658 R8 4.59831 0.00017 0.00000 -0.02426 -0.02415 4.57416 R9 4.84357 0.00009 0.00000 0.01106 0.01115 4.85472 R10 2.03240 0.00032 0.00000 0.00147 0.00152 2.03392 R11 2.60805 -0.00011 0.00000 0.00239 0.00242 2.61047 R12 5.27756 0.00009 0.00000 0.01309 0.01309 5.29064 R13 5.15960 0.00059 0.00000 0.07209 0.07210 5.23170 R14 5.70885 0.00096 0.00000 0.17325 0.17250 5.88135 R15 5.27816 0.00007 0.00000 0.01245 0.01244 5.29060 R16 5.76740 0.00089 0.00000 0.12851 0.12832 5.89572 R17 2.02873 0.00022 0.00000 0.00100 0.00083 2.02956 R18 2.02933 -0.00010 0.00000 0.00024 0.00030 2.02964 R19 5.25833 0.00021 0.00000 0.02830 0.02825 5.28658 R20 4.06114 -0.00004 0.00000 -0.01763 -0.01746 4.04368 R21 4.62998 -0.00018 0.00000 -0.05014 -0.05012 4.57986 R22 4.82671 0.00019 0.00000 0.02411 0.02411 4.85082 R23 4.59846 0.00017 0.00000 -0.02434 -0.02423 4.57423 R24 4.84259 0.00011 0.00000 0.01180 0.01189 4.85449 R25 2.03039 -0.00006 0.00000 -0.00034 -0.00033 2.03006 R26 2.02925 -0.00019 0.00000 0.00022 0.00036 2.02961 R27 2.60753 -0.00015 0.00000 0.00252 0.00268 2.61021 R28 2.03440 -0.00025 0.00000 0.00008 0.00077 2.03516 R29 2.60760 -0.00017 0.00000 0.00246 0.00263 2.61023 R30 2.03040 -0.00006 0.00000 -0.00034 -0.00033 2.03007 R31 2.02926 -0.00018 0.00000 0.00022 0.00036 2.02961 A1 2.00775 -0.00006 0.00000 -0.00521 -0.00522 2.00253 A2 2.07874 -0.00011 0.00000 -0.00339 -0.00338 2.07535 A3 1.14998 0.00005 0.00000 -0.01065 -0.01061 1.13936 A4 1.78381 -0.00001 0.00000 -0.00905 -0.00911 1.77471 A5 1.84967 -0.00002 0.00000 -0.00892 -0.00896 1.84071 A6 2.09221 0.00004 0.00000 -0.00374 -0.00411 2.08810 A7 1.92146 0.00009 0.00000 0.01477 0.01468 1.93614 A8 1.31667 0.00018 0.00000 0.02021 0.02031 1.33698 A9 1.99925 0.00012 0.00000 0.01654 0.01658 2.01583 A10 1.99260 0.00005 0.00000 0.01349 0.01340 2.00600 A11 2.00445 0.00013 0.00000 0.01458 0.01456 2.01901 A12 0.74043 -0.00007 0.00000 -0.00034 -0.00045 0.73998 A13 0.82573 -0.00009 0.00000 -0.00088 -0.00094 0.82479 A14 0.81651 -0.00009 0.00000 -0.00479 -0.00489 0.81162 A15 2.04971 -0.00007 0.00000 0.00003 0.00018 2.04989 A16 2.12224 0.00008 0.00000 0.00051 0.00016 2.12240 A17 1.52595 -0.00020 0.00000 -0.02222 -0.02223 1.50372 A18 1.66428 -0.00007 0.00000 -0.00945 -0.00953 1.65475 A19 2.04962 -0.00007 0.00000 -0.00002 0.00012 2.04974 A20 1.89815 0.00002 0.00000 0.02471 0.02463 1.92279 A21 1.32789 0.00022 0.00000 0.04684 0.04684 1.37473 A22 1.89793 0.00002 0.00000 0.02470 0.02462 1.92256 A23 1.66394 -0.00006 0.00000 -0.00925 -0.00933 1.65461 A24 1.52590 -0.00019 0.00000 -0.02201 -0.02202 1.50388 A25 0.73633 -0.00017 0.00000 -0.01510 -0.01512 0.72121 A26 0.89192 -0.00006 0.00000 -0.00136 -0.00149 0.89043 A27 0.73635 -0.00017 0.00000 -0.01507 -0.01509 0.72126 A28 2.07860 -0.00011 0.00000 -0.00333 -0.00332 2.07527 A29 2.09234 0.00004 0.00000 -0.00381 -0.00418 2.08816 A30 1.99310 0.00004 0.00000 0.01320 0.01311 2.00621 A31 2.00450 0.00012 0.00000 0.01436 0.01434 2.01884 A32 2.00783 -0.00006 0.00000 -0.00524 -0.00525 2.00259 A33 1.84956 -0.00003 0.00000 -0.00899 -0.00903 1.84053 A34 1.15004 0.00005 0.00000 -0.01068 -0.01064 1.13940 A35 1.78405 -0.00001 0.00000 -0.00906 -0.00911 1.77494 A36 1.99900 0.00013 0.00000 0.01688 0.01693 2.01592 A37 1.92071 0.00010 0.00000 0.01520 0.01511 1.93581 A38 1.31622 0.00019 0.00000 0.02055 0.02065 1.33687 A39 0.82585 -0.00009 0.00000 -0.00098 -0.00104 0.82480 A40 0.81649 -0.00009 0.00000 -0.00479 -0.00489 0.81160 A41 0.74033 -0.00007 0.00000 -0.00026 -0.00037 0.73996 A42 0.74028 -0.00001 0.00000 -0.00048 -0.00056 0.73973 A43 0.82506 -0.00004 0.00000 -0.00042 -0.00048 0.82458 A44 1.16402 -0.00010 0.00000 -0.02213 -0.02211 1.14191 A45 1.91400 0.00016 0.00000 0.01990 0.01977 1.93376 A46 1.98733 0.00012 0.00000 0.01815 0.01801 2.00534 A47 0.81352 -0.00004 0.00000 -0.00252 -0.00260 0.81092 A48 1.79791 -0.00008 0.00000 -0.02020 -0.02028 1.77763 A49 1.30852 0.00024 0.00000 0.02649 0.02658 1.33509 A50 1.99440 0.00019 0.00000 0.02202 0.02203 2.01642 A51 1.86198 -0.00013 0.00000 -0.01968 -0.01973 1.84226 A52 1.98885 0.00024 0.00000 0.02498 0.02506 2.01390 A53 2.00918 -0.00008 0.00000 -0.00621 -0.00609 2.00309 A54 2.07912 -0.00013 0.00000 -0.00395 -0.00377 2.07535 A55 2.09212 0.00005 0.00000 -0.00300 -0.00377 2.08835 A56 0.73251 -0.00008 0.00000 -0.01244 -0.01241 0.72010 A57 0.89547 -0.00006 0.00000 -0.00410 -0.00415 0.89132 A58 1.86785 0.00019 0.00000 0.04705 0.04694 1.91479 A59 1.67217 -0.00011 0.00000 -0.01570 -0.01574 1.65642 A60 0.73251 -0.00008 0.00000 -0.01248 -0.01245 0.72006 A61 1.53152 -0.00018 0.00000 -0.02661 -0.02656 1.50495 A62 1.30069 0.00029 0.00000 0.06733 0.06724 1.36793 A63 1.53160 -0.00018 0.00000 -0.02686 -0.02681 1.50478 A64 1.67182 -0.00010 0.00000 -0.01548 -0.01552 1.65630 A65 1.86810 0.00019 0.00000 0.04704 0.04693 1.91503 A66 2.04647 -0.00005 0.00000 0.00226 0.00255 2.04902 A67 2.12273 0.00007 0.00000 0.00016 -0.00056 2.12217 A68 2.04663 -0.00005 0.00000 0.00225 0.00255 2.04918 A69 0.82493 -0.00003 0.00000 -0.00032 -0.00038 0.82455 A70 0.81354 -0.00004 0.00000 -0.00252 -0.00259 0.81095 A71 1.86209 -0.00013 0.00000 -0.01962 -0.01966 1.84243 A72 1.98913 0.00023 0.00000 0.02462 0.02470 2.01383 A73 0.74039 -0.00001 0.00000 -0.00054 -0.00062 0.73976 A74 1.98680 0.00014 0.00000 0.01846 0.01832 2.00512 A75 1.16397 -0.00010 0.00000 -0.02211 -0.02209 1.14188 A76 1.91479 0.00015 0.00000 0.01945 0.01932 1.93411 A77 1.99435 0.00020 0.00000 0.02227 0.02228 2.01663 A78 1.79769 -0.00008 0.00000 -0.02020 -0.02027 1.77742 A79 1.30900 0.00024 0.00000 0.02612 0.02620 1.33520 A80 2.07923 -0.00013 0.00000 -0.00403 -0.00385 2.07538 A81 2.09198 0.00005 0.00000 -0.00291 -0.00367 2.08831 A82 2.00912 -0.00008 0.00000 -0.00618 -0.00607 2.00305 D1 -2.95387 0.00016 0.00000 0.03076 0.03071 -2.92316 D2 0.56718 0.00036 0.00000 0.02925 0.02933 0.59651 D3 2.05754 0.00000 0.00000 -0.01051 -0.01055 2.04699 D4 1.33350 0.00020 0.00000 0.00749 0.00753 1.34103 D5 -0.31076 -0.00015 0.00000 0.00188 0.00192 -0.30883 D6 -3.07289 0.00004 0.00000 0.00038 0.00054 -3.07235 D7 -1.58253 -0.00031 0.00000 -0.03939 -0.03934 -1.62187 D8 -2.30657 -0.00011 0.00000 -0.02139 -0.02127 -2.32784 D9 2.02429 0.00011 0.00000 0.03833 0.03839 2.06268 D10 -0.73784 0.00031 0.00000 0.03683 0.03700 -0.70084 D11 0.75252 -0.00005 0.00000 -0.00294 -0.00288 0.74965 D12 0.02848 0.00015 0.00000 0.01506 0.01520 0.04368 D13 1.20650 0.00016 0.00000 0.03318 0.03327 1.23977 D14 -1.55563 0.00036 0.00000 0.03168 0.03188 -1.52375 D15 -0.06527 0.00000 0.00000 -0.00809 -0.00800 -0.07326 D16 -0.78931 0.00020 0.00000 0.00991 0.01008 -0.77923 D17 -2.51575 0.00002 0.00000 0.00317 0.00327 -2.51249 D18 -1.50823 -0.00003 0.00000 -0.00937 -0.00939 -1.51762 D19 3.05628 -0.00012 0.00000 -0.03356 -0.03381 3.02248 D20 -1.11781 -0.00016 0.00000 -0.02349 -0.02345 -1.14126 D21 1.53462 0.00003 0.00000 0.00528 0.00547 1.54009 D22 2.54214 -0.00002 0.00000 -0.00726 -0.00718 2.53496 D23 0.82347 -0.00010 0.00000 -0.03145 -0.03160 0.79187 D24 2.93256 -0.00015 0.00000 -0.02138 -0.02124 2.91132 D25 -3.08516 0.00002 0.00000 0.01118 0.01122 -3.07394 D26 -2.07764 -0.00003 0.00000 -0.00136 -0.00143 -2.07907 D27 2.48687 -0.00012 0.00000 -0.02555 -0.02585 2.46102 D28 -1.68722 -0.00016 0.00000 -0.01548 -0.01549 -1.70271 D29 2.16393 0.00003 0.00000 0.00873 0.00885 2.17278 D30 -3.11174 -0.00001 0.00000 -0.00381 -0.00380 -3.11553 D31 1.45278 -0.00010 0.00000 -0.02800 -0.02822 1.42456 D32 -2.72132 -0.00015 0.00000 -0.01793 -0.01786 -2.73918 D33 -0.56707 -0.00035 0.00000 -0.02917 -0.02925 -0.59632 D34 3.07280 -0.00004 0.00000 -0.00019 -0.00035 3.07245 D35 0.73821 -0.00031 0.00000 -0.03690 -0.03707 0.70115 D36 1.55600 -0.00036 0.00000 -0.03175 -0.03195 1.52405 D37 2.95397 -0.00016 0.00000 -0.03069 -0.03064 2.92332 D38 0.31065 0.00015 0.00000 -0.00171 -0.00174 0.30891 D39 -2.02393 -0.00011 0.00000 -0.03841 -0.03846 -2.06240 D40 -1.20615 -0.00016 0.00000 -0.03327 -0.03335 -1.23950 D41 -1.33338 -0.00019 0.00000 -0.00729 -0.00734 -1.34072 D42 2.30649 0.00012 0.00000 0.02169 0.02156 2.32805 D43 -0.02810 -0.00015 0.00000 -0.01502 -0.01516 -0.04326 D44 0.78969 -0.00020 0.00000 -0.00987 -0.01005 0.77964 D45 -2.05746 0.00000 0.00000 0.01071 0.01075 -2.04671 D46 1.58241 0.00031 0.00000 0.03970 0.03965 1.62206 D47 -0.75218 0.00005 0.00000 0.00299 0.00293 -0.74924 D48 0.06561 0.00000 0.00000 0.00813 0.00804 0.07366 D49 -2.47226 0.00003 0.00000 0.01563 0.01574 -2.45651 D50 -1.43648 0.00005 0.00000 0.01646 0.01652 -1.41995 D51 -3.04744 0.00006 0.00000 0.02704 0.02710 -3.02034 D52 -0.81041 0.00003 0.00000 0.02136 0.02130 -0.78911 D53 1.69279 0.00012 0.00000 0.01204 0.01209 1.70488 D54 2.72858 0.00015 0.00000 0.01287 0.01287 2.74145 D55 1.11762 0.00016 0.00000 0.02345 0.02345 1.14106 D56 -2.92854 0.00013 0.00000 0.01777 0.01765 -2.91090 D57 3.09257 -0.00015 0.00000 -0.01513 -0.01537 3.07720 D58 -2.15483 -0.00012 0.00000 -0.01430 -0.01459 -2.16942 D59 2.51739 -0.00011 0.00000 -0.00373 -0.00402 2.51338 D60 -1.52877 -0.00014 0.00000 -0.00941 -0.00982 -1.53858 D61 2.07735 0.00002 0.00000 0.00259 0.00266 2.08001 D62 3.11313 0.00005 0.00000 0.00341 0.00344 3.11657 D63 1.50217 0.00006 0.00000 0.01399 0.01401 1.51619 D64 -2.54398 0.00003 0.00000 0.00831 0.00821 -2.53577 D65 -1.69248 -0.00013 0.00000 -0.01218 -0.01222 -1.70471 D66 -2.72848 -0.00015 0.00000 -0.01285 -0.01285 -2.74132 D67 -1.11792 -0.00016 0.00000 -0.02348 -0.02348 -1.14139 D68 2.92803 -0.00012 0.00000 -0.01763 -0.01750 2.91053 D69 2.47238 -0.00003 0.00000 -0.01573 -0.01584 2.45654 D70 1.43639 -0.00004 0.00000 -0.01641 -0.01647 1.41992 D71 3.04695 -0.00005 0.00000 -0.02704 -0.02710 3.01985 D72 0.80971 -0.00002 0.00000 -0.02118 -0.02113 0.78859 D73 -2.07677 -0.00003 0.00000 -0.00266 -0.00273 -2.07951 D74 -3.11277 -0.00004 0.00000 -0.00333 -0.00336 -3.11612 D75 -1.50220 -0.00005 0.00000 -0.01396 -0.01399 -1.51619 D76 2.54374 -0.00002 0.00000 -0.00811 -0.00802 2.53573 D77 -3.09196 0.00014 0.00000 0.01510 0.01534 -3.07662 D78 2.15524 0.00012 0.00000 0.01443 0.01471 2.16995 D79 -2.51739 0.00011 0.00000 0.00379 0.00408 -2.51331 D80 1.52856 0.00015 0.00000 0.00965 0.01005 1.53861 D81 1.50816 0.00003 0.00000 0.00938 0.00940 1.51756 D82 2.51569 -0.00002 0.00000 -0.00309 -0.00319 2.51250 D83 1.11747 0.00016 0.00000 0.02344 0.02340 1.14087 D84 -3.05687 0.00012 0.00000 0.03359 0.03384 -3.02303 D85 -2.54237 0.00002 0.00000 0.00742 0.00735 -2.53502 D86 -1.53484 -0.00003 0.00000 -0.00505 -0.00524 -1.54008 D87 -2.93306 0.00015 0.00000 0.02148 0.02134 -2.91171 D88 -0.82421 0.00011 0.00000 0.03163 0.03179 -0.79243 D89 2.07821 0.00003 0.00000 0.00127 0.00134 2.07955 D90 3.08573 -0.00003 0.00000 -0.01120 -0.01125 3.07448 D91 1.68752 0.00016 0.00000 0.01533 0.01534 1.70286 D92 -2.48682 0.00012 0.00000 0.02548 0.02578 -2.46104 D93 3.11210 0.00002 0.00000 0.00388 0.00388 3.11598 D94 -2.16356 -0.00003 0.00000 -0.00859 -0.00871 -2.17227 D95 2.72141 0.00015 0.00000 0.01794 0.01788 2.73929 D96 -1.45293 0.00011 0.00000 0.02810 0.02832 -1.42461 D97 -0.74363 -0.00011 0.00000 -0.00247 -0.00272 -0.74635 D98 -0.02373 -0.00020 0.00000 -0.01778 -0.01793 -0.04166 D99 -1.98803 -0.00034 0.00000 -0.06428 -0.06442 -2.05246 D100 0.75685 -0.00044 0.00000 -0.05061 -0.05084 0.70601 D101 0.07107 -0.00006 0.00000 0.00470 0.00457 0.07564 D102 0.79097 -0.00015 0.00000 -0.01061 -0.01064 0.78033 D103 -1.17334 -0.00030 0.00000 -0.05711 -0.05713 -1.23047 D104 1.57155 -0.00039 0.00000 -0.04344 -0.04355 1.52799 D105 -2.06302 -0.00001 0.00000 0.01665 0.01659 -2.04643 D106 -1.34312 -0.00010 0.00000 0.00134 0.00137 -1.34174 D107 2.97576 -0.00024 0.00000 -0.04516 -0.04512 2.93065 D108 -0.56254 -0.00034 0.00000 -0.03149 -0.03154 -0.59407 D109 1.57278 0.00036 0.00000 0.04789 0.04780 1.62058 D110 2.29268 0.00027 0.00000 0.03259 0.03258 2.32527 D111 0.32838 0.00013 0.00000 -0.01392 -0.01391 0.31447 D112 3.07326 0.00003 0.00000 -0.00025 -0.00033 3.07294 D113 0.02411 0.00021 0.00000 0.01783 0.01799 0.04210 D114 -0.79059 0.00016 0.00000 0.01063 0.01066 -0.77992 D115 1.34323 0.00011 0.00000 -0.00115 -0.00118 1.34205 D116 -2.29280 -0.00026 0.00000 -0.03228 -0.03228 -2.32509 D117 0.74397 0.00011 0.00000 0.00255 0.00280 0.74677 D118 -0.07073 0.00006 0.00000 -0.00466 -0.00453 -0.07525 D119 2.06309 0.00001 0.00000 -0.01643 -0.01637 2.04672 D120 -1.57294 -0.00036 0.00000 -0.04757 -0.04747 -1.62042 D121 -0.75647 0.00044 0.00000 0.05055 0.05078 -0.70569 D122 -1.57116 0.00039 0.00000 0.04335 0.04346 -1.52771 D123 0.56266 0.00034 0.00000 0.03157 0.03161 0.59427 D124 -3.07338 -0.00003 0.00000 0.00043 0.00051 -3.07287 D125 1.98838 0.00034 0.00000 0.06422 0.06436 2.05274 D126 1.17369 0.00029 0.00000 0.05701 0.05704 1.23073 D127 -2.97568 0.00025 0.00000 0.04524 0.04519 -2.93048 D128 -0.32853 -0.00012 0.00000 0.01410 0.01409 -0.31444 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.149148 0.001800 NO RMS Displacement 0.014198 0.001200 NO Predicted change in Energy=-6.170307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227576 -0.931635 -1.972195 2 1 0 1.301604 -1.999175 -2.063605 3 1 0 2.146146 -0.401335 -2.141123 4 6 0 0.022688 -0.318946 -2.257103 5 1 0 0.023042 0.752398 -2.360331 6 6 0 -1.184189 -0.931447 -1.980423 7 1 0 -1.257619 -1.998997 -2.072183 8 1 0 -2.101553 -0.401086 -2.155681 9 6 0 1.219964 -1.055769 0.164027 10 1 0 1.292857 -2.127160 0.135011 11 1 0 2.137480 -0.548489 0.397170 12 6 0 0.013256 -0.477638 0.506824 13 1 0 0.012881 0.577342 0.723308 14 6 0 -1.191398 -1.055146 0.155809 15 1 0 -1.264728 -2.126504 0.126464 16 1 0 -2.110194 -0.547324 0.382660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074001 0.000000 3 H 1.074023 1.808965 0.000000 4 C 1.381418 2.120433 2.128218 0.000000 5 H 2.106542 3.048594 2.426257 1.076306 0.000000 6 C 2.411779 2.706682 3.376089 1.381399 2.106436 7 H 2.706557 2.559237 3.760704 2.120366 3.048491 8 H 3.376129 3.760830 4.247724 2.128247 2.426172 9 C 2.139839 2.420542 2.569010 2.799687 3.327833 10 H 2.423604 2.202355 2.981167 3.256559 4.016344 11 H 2.566830 2.976338 2.542569 3.401499 3.710387 12 C 2.797538 3.253002 3.400980 2.768495 3.119882 13 H 3.319372 4.008257 3.703186 3.112278 3.088620 14 C 3.224142 3.468724 4.103969 2.799667 3.327617 15 H 3.470397 3.376191 4.444346 3.256700 4.016289 16 H 4.102894 4.442122 4.950477 3.401425 3.709983 6 7 8 9 10 6 C 0.000000 7 H 1.073999 0.000000 8 H 1.074037 1.809010 0.000000 9 C 3.223984 3.468247 4.103917 0.000000 10 H 3.469949 3.375361 4.443942 1.074260 0.000000 11 H 4.102815 4.441664 4.950574 1.074022 1.809507 12 C 2.797537 3.252835 3.401061 1.381264 2.120506 13 H 3.319576 4.008300 3.703611 2.106394 3.049387 14 C 2.139822 2.420576 2.568883 2.411377 2.705767 15 H 2.423555 2.202353 2.980861 2.705841 2.557599 16 H 2.566943 2.976658 2.542565 3.375836 3.760049 11 12 13 14 15 11 H 0.000000 12 C 2.128232 0.000000 13 H 2.426475 1.076962 0.000000 14 C 3.375854 1.381275 2.106505 0.000000 15 H 3.760110 2.120537 3.049474 1.074266 0.000000 16 H 4.247699 2.128218 2.426595 1.074025 1.809491 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 -1.069521 -1.205696 0.179985 2 1 0 -1.098899 -1.279585 1.251039 3 1 0 -1.272379 -2.123548 -0.339554 4 6 0 -1.385219 0.000333 -0.415115 5 1 0 -1.550640 0.000550 -1.478633 6 6 0 -1.068956 1.206083 0.180205 7 1 0 -1.098147 1.279652 1.251284 8 1 0 -1.271448 2.124176 -0.339081 9 6 0 1.070318 -1.205883 0.179550 10 1 0 1.103456 -1.278865 1.250815 11 1 0 1.270190 -2.124149 -0.340414 12 6 0 1.383274 -0.000325 -0.417592 13 1 0 1.537976 -0.000546 -1.483386 14 6 0 1.070865 1.205494 0.179335 15 1 0 1.104206 1.278734 1.250582 16 1 0 1.271117 2.123550 -0.340859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5337307 3.7701890 2.3870825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9680421272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602764878 A.U. after 12 cycles Convg = 0.6285D-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 0.000057242 0.000602188 0.000093704 2 1 -0.000006954 -0.000205076 -0.000045132 3 1 -0.000053036 -0.000098154 -0.000066070 4 6 0.000001968 -0.000724512 -0.000431281 5 1 0.000013390 -0.000019523 -0.000408477 6 6 -0.000077231 0.000591445 0.000100483 7 1 -0.000003811 -0.000207028 -0.000045675 8 1 0.000064686 -0.000105092 -0.000069328 9 6 0.000196612 0.000689931 -0.000126310 10 1 0.000012401 -0.000010045 0.000040190 11 1 -0.000062007 -0.000144690 0.000092780 12 6 0.000009431 -0.000325959 0.000234420 13 1 -0.000014823 -0.000589008 0.000624724 14 6 -0.000191600 0.000694452 -0.000121016 15 1 -0.000007016 -0.000005062 0.000039323 16 1 0.000060749 -0.000143868 0.000087664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724512 RMS 0.000280504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320892 RMS 0.000053891 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02959 0.00279 0.00405 0.00469 0.00820 Eigenvalues --- 0.00886 0.01082 0.01083 0.01159 0.01174 Eigenvalues --- 0.01186 0.01214 0.01280 0.01300 0.01383 Eigenvalues --- 0.01485 0.01541 0.01961 0.02157 0.02663 Eigenvalues --- 0.04142 0.04308 0.04511 0.04617 0.04642 Eigenvalues --- 0.05109 0.05139 0.07368 0.18747 0.23574 Eigenvalues --- 0.23993 0.25589 0.26699 0.27038 0.27118 Eigenvalues --- 0.27533 0.27926 0.28135 0.29458 0.33657 Eigenvalues --- 0.34762 0.35644 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R24 R21 1 0.29348 -0.29327 0.17829 -0.17406 -0.17066 R5 R22 R6 D112 D4 1 0.16957 -0.15700 0.15281 -0.12688 -0.12568 RFO step: Lambda0=6.304401792D-11 Lambda=-7.29530272D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450376 RMS(Int)= 0.00003100 Iteration 2 RMS(Cart)= 0.00002184 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02957 0.00010 0.00000 0.00043 0.00043 2.02999 R2 2.02961 -0.00004 0.00000 -0.00015 -0.00015 2.02946 R3 2.61050 -0.00009 0.00000 0.00015 0.00015 2.61065 R4 4.04371 0.00003 0.00000 -0.00078 -0.00076 4.04295 R5 4.57995 0.00001 0.00000 -0.01100 -0.01100 4.56895 R6 4.85061 0.00004 0.00000 0.00837 0.00838 4.85898 R7 5.28658 0.00004 0.00000 0.00905 0.00906 5.29564 R8 4.57416 0.00007 0.00000 -0.00638 -0.00638 4.56779 R9 4.85472 0.00001 0.00000 0.00508 0.00509 4.85981 R10 2.03392 0.00002 0.00000 0.00024 0.00027 2.03420 R11 2.61047 -0.00008 0.00000 0.00018 0.00018 2.61064 R12 5.29064 0.00000 0.00000 0.00578 0.00579 5.29643 R13 5.23170 0.00010 0.00000 0.02009 0.02010 5.25180 R14 5.88135 0.00011 0.00000 0.05353 0.05343 5.93478 R15 5.29060 0.00000 0.00000 0.00581 0.00581 5.29641 R16 5.89572 0.00015 0.00000 0.04112 0.04109 5.93681 R17 2.02956 0.00010 0.00000 0.00044 0.00043 2.02999 R18 2.02964 -0.00005 0.00000 -0.00017 -0.00017 2.02947 R19 5.28658 0.00004 0.00000 0.00905 0.00906 5.29563 R20 4.04368 0.00003 0.00000 -0.00076 -0.00074 4.04294 R21 4.57986 0.00000 0.00000 -0.01097 -0.01097 4.56889 R22 4.85082 0.00003 0.00000 0.00824 0.00825 4.85907 R23 4.57423 0.00007 0.00000 -0.00642 -0.00641 4.56781 R24 4.85449 0.00001 0.00000 0.00518 0.00519 4.85968 R25 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R26 2.02961 -0.00008 0.00000 -0.00020 -0.00020 2.02941 R27 2.61021 -0.00004 0.00000 0.00033 0.00034 2.61055 R28 2.03516 -0.00032 0.00000 -0.00080 -0.00071 2.03445 R29 2.61023 -0.00005 0.00000 0.00031 0.00032 2.61055 R30 2.03007 0.00000 0.00000 -0.00003 -0.00003 2.03004 R31 2.02961 -0.00008 0.00000 -0.00021 -0.00020 2.02941 A1 2.00253 -0.00001 0.00000 -0.00100 -0.00099 2.00153 A2 2.07535 -0.00005 0.00000 -0.00085 -0.00084 2.07451 A3 1.13936 0.00000 0.00000 -0.00455 -0.00455 1.13481 A4 1.77471 -0.00002 0.00000 -0.00419 -0.00419 1.77051 A5 1.84071 -0.00003 0.00000 -0.00463 -0.00463 1.83608 A6 2.08810 0.00005 0.00000 -0.00012 -0.00015 2.08795 A7 1.93614 0.00000 0.00000 0.00285 0.00284 1.93899 A8 1.33698 0.00003 0.00000 0.00483 0.00483 1.34181 A9 2.01583 0.00002 0.00000 0.00411 0.00410 2.01994 A10 2.00600 -0.00001 0.00000 0.00310 0.00309 2.00909 A11 2.01901 0.00003 0.00000 0.00355 0.00354 2.02256 A12 0.73998 -0.00002 0.00000 -0.00051 -0.00051 0.73947 A13 0.82479 -0.00003 0.00000 -0.00070 -0.00070 0.82408 A14 0.81162 -0.00002 0.00000 -0.00149 -0.00150 0.81012 A15 2.04989 -0.00004 0.00000 0.00009 0.00009 2.04998 A16 2.12240 0.00008 0.00000 0.00129 0.00126 2.12366 A17 1.50372 -0.00006 0.00000 -0.00611 -0.00610 1.49761 A18 1.65475 0.00002 0.00000 -0.00187 -0.00188 1.65287 A19 2.04974 -0.00004 0.00000 0.00018 0.00019 2.04993 A20 1.92279 0.00000 0.00000 0.00918 0.00918 1.93197 A21 1.37473 0.00010 0.00000 0.01690 0.01690 1.39163 A22 1.92256 0.00000 0.00000 0.00928 0.00927 1.93183 A23 1.65461 0.00002 0.00000 -0.00182 -0.00183 1.65278 A24 1.50388 -0.00006 0.00000 -0.00618 -0.00618 1.49770 A25 0.72121 -0.00007 0.00000 -0.00510 -0.00510 0.71612 A26 0.89043 0.00000 0.00000 -0.00051 -0.00053 0.88990 A27 0.72126 -0.00007 0.00000 -0.00513 -0.00512 0.71613 A28 2.07527 -0.00005 0.00000 -0.00080 -0.00079 2.07448 A29 2.08816 0.00005 0.00000 -0.00015 -0.00017 2.08799 A30 2.00621 -0.00001 0.00000 0.00302 0.00302 2.00923 A31 2.01884 0.00003 0.00000 0.00360 0.00360 2.02244 A32 2.00259 -0.00001 0.00000 -0.00104 -0.00104 2.00155 A33 1.84053 -0.00003 0.00000 -0.00457 -0.00457 1.83595 A34 1.13940 0.00000 0.00000 -0.00458 -0.00457 1.13483 A35 1.77494 -0.00002 0.00000 -0.00428 -0.00429 1.77066 A36 2.01592 0.00002 0.00000 0.00409 0.00409 2.02001 A37 1.93581 0.00000 0.00000 0.00297 0.00296 1.93878 A38 1.33687 0.00003 0.00000 0.00487 0.00488 1.34175 A39 0.82480 -0.00003 0.00000 -0.00071 -0.00071 0.82409 A40 0.81160 -0.00002 0.00000 -0.00148 -0.00149 0.81011 A41 0.73996 -0.00002 0.00000 -0.00049 -0.00050 0.73946 A42 0.73973 0.00000 0.00000 -0.00027 -0.00028 0.73945 A43 0.82458 -0.00002 0.00000 -0.00047 -0.00047 0.82410 A44 1.14191 -0.00003 0.00000 -0.00659 -0.00659 1.13533 A45 1.93376 0.00003 0.00000 0.00455 0.00454 1.93830 A46 2.00534 0.00001 0.00000 0.00379 0.00378 2.00912 A47 0.81092 -0.00001 0.00000 -0.00096 -0.00097 0.80995 A48 1.77763 -0.00002 0.00000 -0.00631 -0.00632 1.77132 A49 1.33509 0.00004 0.00000 0.00634 0.00634 1.34144 A50 2.01642 0.00003 0.00000 0.00551 0.00551 2.02193 A51 1.84226 -0.00005 0.00000 -0.00598 -0.00599 1.83627 A52 2.01390 0.00005 0.00000 0.00582 0.00582 2.01973 A53 2.00309 -0.00001 0.00000 -0.00151 -0.00150 2.00159 A54 2.07535 -0.00004 0.00000 -0.00103 -0.00101 2.07434 A55 2.08835 0.00003 0.00000 -0.00012 -0.00017 2.08819 A56 0.72010 -0.00004 0.00000 -0.00414 -0.00413 0.71597 A57 0.89132 -0.00002 0.00000 -0.00123 -0.00124 0.89008 A58 1.91479 0.00006 0.00000 0.01592 0.01591 1.93070 A59 1.65642 -0.00001 0.00000 -0.00320 -0.00322 1.65321 A60 0.72006 -0.00004 0.00000 -0.00411 -0.00411 0.71596 A61 1.50495 -0.00004 0.00000 -0.00702 -0.00701 1.49794 A62 1.36793 0.00010 0.00000 0.02273 0.02273 1.39066 A63 1.50478 -0.00004 0.00000 -0.00694 -0.00693 1.49785 A64 1.65630 -0.00001 0.00000 -0.00316 -0.00318 1.65312 A65 1.91503 0.00006 0.00000 0.01582 0.01581 1.93084 A66 2.04902 -0.00002 0.00000 0.00081 0.00082 2.04983 A67 2.12217 0.00005 0.00000 0.00155 0.00150 2.12366 A68 2.04918 -0.00002 0.00000 0.00071 0.00072 2.04990 A69 0.82455 -0.00002 0.00000 -0.00045 -0.00045 0.82410 A70 0.81095 -0.00001 0.00000 -0.00097 -0.00098 0.80997 A71 1.84243 -0.00005 0.00000 -0.00604 -0.00604 1.83639 A72 2.01383 0.00005 0.00000 0.00581 0.00581 2.01964 A73 0.73976 0.00000 0.00000 -0.00030 -0.00030 0.73946 A74 2.00512 0.00001 0.00000 0.00388 0.00387 2.00898 A75 1.14188 -0.00003 0.00000 -0.00658 -0.00658 1.13530 A76 1.93411 0.00002 0.00000 0.00439 0.00439 1.93850 A77 2.01663 0.00003 0.00000 0.00544 0.00544 2.02207 A78 1.77742 -0.00002 0.00000 -0.00624 -0.00625 1.77117 A79 1.33520 0.00004 0.00000 0.00627 0.00628 1.34148 A80 2.07538 -0.00004 0.00000 -0.00104 -0.00102 2.07436 A81 2.08831 0.00003 0.00000 -0.00009 -0.00014 2.08817 A82 2.00305 -0.00001 0.00000 -0.00148 -0.00147 2.00158 D1 -2.92316 0.00003 0.00000 0.00970 0.00970 -2.91346 D2 0.59651 0.00006 0.00000 0.00507 0.00508 0.60160 D3 2.04699 -0.00006 0.00000 -0.00625 -0.00626 2.04073 D4 1.34103 0.00003 0.00000 -0.00011 -0.00011 1.34092 D5 -0.30883 0.00000 0.00000 0.00530 0.00530 -0.30353 D6 -3.07235 0.00003 0.00000 0.00067 0.00069 -3.07166 D7 -1.62187 -0.00009 0.00000 -0.01065 -0.01065 -1.63252 D8 -2.32784 0.00001 0.00000 -0.00451 -0.00450 -2.33234 D9 2.06268 0.00005 0.00000 0.01402 0.01402 2.07670 D10 -0.70084 0.00008 0.00000 0.00939 0.00941 -0.69143 D11 0.74965 -0.00003 0.00000 -0.00194 -0.00194 0.74771 D12 0.04368 0.00006 0.00000 0.00421 0.00421 0.04789 D13 1.23977 0.00007 0.00000 0.01322 0.01323 1.25300 D14 -1.52375 0.00010 0.00000 0.00860 0.00862 -1.51513 D15 -0.07326 -0.00001 0.00000 -0.00273 -0.00273 -0.07599 D16 -0.77923 0.00008 0.00000 0.00342 0.00343 -0.77581 D17 -2.51249 0.00002 0.00000 0.00078 0.00079 -2.51169 D18 -1.51762 -0.00001 0.00000 -0.00357 -0.00357 -1.52118 D19 3.02248 -0.00004 0.00000 -0.01187 -0.01191 3.01057 D20 -1.14126 -0.00005 0.00000 -0.00751 -0.00750 -1.14876 D21 1.54009 0.00004 0.00000 0.00293 0.00295 1.54304 D22 2.53496 0.00001 0.00000 -0.00142 -0.00141 2.53355 D23 0.79187 -0.00002 0.00000 -0.00972 -0.00975 0.78212 D24 2.91132 -0.00003 0.00000 -0.00536 -0.00534 2.90598 D25 -3.07394 0.00001 0.00000 0.00307 0.00308 -3.07086 D26 -2.07907 -0.00002 0.00000 -0.00128 -0.00128 -2.08035 D27 2.46102 -0.00004 0.00000 -0.00958 -0.00962 2.45140 D28 -1.70271 -0.00005 0.00000 -0.00522 -0.00521 -1.70792 D29 2.17278 0.00002 0.00000 0.00266 0.00268 2.17546 D30 -3.11553 -0.00001 0.00000 -0.00168 -0.00168 -3.11722 D31 1.42456 -0.00003 0.00000 -0.00999 -0.01002 1.41454 D32 -2.73918 -0.00004 0.00000 -0.00562 -0.00561 -2.74479 D33 -0.59632 -0.00006 0.00000 -0.00513 -0.00514 -0.60145 D34 3.07245 -0.00003 0.00000 -0.00069 -0.00071 3.07175 D35 0.70115 -0.00008 0.00000 -0.00949 -0.00950 0.69164 D36 1.52405 -0.00010 0.00000 -0.00869 -0.00871 1.51534 D37 2.92332 -0.00003 0.00000 -0.00973 -0.00973 2.91359 D38 0.30891 0.00000 0.00000 -0.00530 -0.00530 0.30361 D39 -2.06240 -0.00005 0.00000 -0.01410 -0.01410 -2.07649 D40 -1.23950 -0.00007 0.00000 -0.01329 -0.01330 -1.25280 D41 -1.34072 -0.00003 0.00000 0.00002 0.00002 -1.34070 D42 2.32805 0.00000 0.00000 0.00446 0.00445 2.33250 D43 -0.04326 -0.00006 0.00000 -0.00434 -0.00435 -0.04761 D44 0.77964 -0.00008 0.00000 -0.00354 -0.00355 0.77609 D45 -2.04671 0.00006 0.00000 0.00616 0.00617 -2.04054 D46 1.62206 0.00009 0.00000 0.01059 0.01060 1.63266 D47 -0.74924 0.00003 0.00000 0.00180 0.00180 -0.74744 D48 0.07366 0.00001 0.00000 0.00260 0.00260 0.07625 D49 -2.45651 0.00001 0.00000 0.00585 0.00586 -2.45065 D50 -1.41995 0.00003 0.00000 0.00620 0.00621 -1.41374 D51 -3.02034 0.00002 0.00000 0.00965 0.00966 -3.01068 D52 -0.78911 0.00000 0.00000 0.00697 0.00697 -0.78214 D53 1.70488 0.00005 0.00000 0.00355 0.00355 1.70843 D54 2.74145 0.00007 0.00000 0.00390 0.00390 2.74535 D55 1.14106 0.00005 0.00000 0.00735 0.00735 1.14841 D56 -2.91090 0.00003 0.00000 0.00467 0.00466 -2.90624 D57 3.07720 -0.00009 0.00000 -0.00547 -0.00550 3.07170 D58 -2.16942 -0.00006 0.00000 -0.00512 -0.00515 -2.17457 D59 2.51338 -0.00008 0.00000 -0.00167 -0.00170 2.51168 D60 -1.53858 -0.00010 0.00000 -0.00435 -0.00439 -1.54297 D61 2.08001 0.00001 0.00000 0.00079 0.00079 2.08080 D62 3.11657 0.00003 0.00000 0.00114 0.00114 3.11772 D63 1.51619 0.00002 0.00000 0.00459 0.00459 1.52078 D64 -2.53577 0.00000 0.00000 0.00191 0.00190 -2.53387 D65 -1.70471 -0.00005 0.00000 -0.00362 -0.00362 -1.70832 D66 -2.74132 -0.00007 0.00000 -0.00393 -0.00393 -2.74526 D67 -1.14139 -0.00005 0.00000 -0.00723 -0.00723 -1.14862 D68 2.91053 -0.00003 0.00000 -0.00453 -0.00452 2.90600 D69 2.45654 -0.00001 0.00000 -0.00582 -0.00584 2.45070 D70 1.41992 -0.00003 0.00000 -0.00614 -0.00615 1.41377 D71 3.01985 -0.00001 0.00000 -0.00944 -0.00945 3.01040 D72 0.78859 0.00001 0.00000 -0.00674 -0.00674 0.78185 D73 -2.07951 -0.00001 0.00000 -0.00096 -0.00097 -2.08047 D74 -3.11612 -0.00003 0.00000 -0.00128 -0.00128 -3.11740 D75 -1.51619 -0.00001 0.00000 -0.00458 -0.00458 -1.52077 D76 2.53573 0.00000 0.00000 -0.00188 -0.00187 2.53385 D77 -3.07662 0.00008 0.00000 0.00525 0.00528 -3.07134 D78 2.16995 0.00006 0.00000 0.00493 0.00496 2.17491 D79 -2.51331 0.00008 0.00000 0.00163 0.00166 -2.51165 D80 1.53861 0.00010 0.00000 0.00433 0.00437 1.54298 D81 1.51756 0.00002 0.00000 0.00362 0.00362 1.52118 D82 2.51250 -0.00002 0.00000 -0.00078 -0.00079 2.51171 D83 1.14087 0.00005 0.00000 0.00767 0.00766 1.14852 D84 -3.02303 0.00004 0.00000 0.01213 0.01216 -3.01087 D85 -2.53502 -0.00001 0.00000 0.00145 0.00144 -2.53358 D86 -1.54008 -0.00004 0.00000 -0.00295 -0.00297 -1.54305 D87 -2.91171 0.00003 0.00000 0.00550 0.00548 -2.90624 D88 -0.79243 0.00002 0.00000 0.00995 0.00998 -0.78244 D89 2.07955 0.00002 0.00000 0.00112 0.00112 2.08067 D90 3.07448 -0.00002 0.00000 -0.00327 -0.00328 3.07120 D91 1.70286 0.00005 0.00000 0.00517 0.00516 1.70802 D92 -2.46104 0.00004 0.00000 0.00963 0.00967 -2.45137 D93 3.11598 0.00001 0.00000 0.00155 0.00155 3.11753 D94 -2.17227 -0.00003 0.00000 -0.00284 -0.00286 -2.17513 D95 2.73929 0.00004 0.00000 0.00560 0.00559 2.74488 D96 -1.42461 0.00004 0.00000 0.01006 0.01009 -1.41452 D97 -0.74635 -0.00002 0.00000 -0.00061 -0.00061 -0.74696 D98 -0.04166 -0.00007 0.00000 -0.00565 -0.00565 -0.04731 D99 -2.05246 -0.00012 0.00000 -0.02259 -0.02260 -2.07505 D100 0.70601 -0.00011 0.00000 -0.01344 -0.01346 0.69255 D101 0.07564 -0.00001 0.00000 0.00096 0.00096 0.07660 D102 0.78033 -0.00006 0.00000 -0.00407 -0.00407 0.77625 D103 -1.23047 -0.00011 0.00000 -0.02101 -0.02102 -1.25149 D104 1.52799 -0.00010 0.00000 -0.01186 -0.01188 1.51612 D105 -2.04643 0.00002 0.00000 0.00587 0.00588 -2.04056 D106 -1.34174 -0.00002 0.00000 0.00083 0.00084 -1.34090 D107 2.93065 -0.00008 0.00000 -0.01611 -0.01611 2.91454 D108 -0.59407 -0.00006 0.00000 -0.00695 -0.00697 -0.60104 D109 1.62058 0.00007 0.00000 0.01185 0.01185 1.63243 D110 2.32527 0.00003 0.00000 0.00681 0.00681 2.33208 D111 0.31447 -0.00003 0.00000 -0.01013 -0.01013 0.30434 D112 3.07294 -0.00001 0.00000 -0.00098 -0.00099 3.07194 D113 0.04210 0.00007 0.00000 0.00551 0.00551 0.04761 D114 -0.77992 0.00006 0.00000 0.00395 0.00395 -0.77597 D115 1.34205 0.00002 0.00000 -0.00093 -0.00094 1.34112 D116 -2.32509 -0.00003 0.00000 -0.00682 -0.00683 -2.33191 D117 0.74677 0.00002 0.00000 0.00046 0.00047 0.74723 D118 -0.07525 0.00001 0.00000 -0.00109 -0.00109 -0.07634 D119 2.04672 -0.00002 0.00000 -0.00598 -0.00598 2.04074 D120 -1.62042 -0.00007 0.00000 -0.01187 -0.01187 -1.63229 D121 -0.70569 0.00011 0.00000 0.01333 0.01335 -0.69234 D122 -1.52771 0.00010 0.00000 0.01177 0.01179 -1.51591 D123 0.59427 0.00006 0.00000 0.00689 0.00690 0.60118 D124 -3.07287 0.00001 0.00000 0.00100 0.00102 -3.07185 D125 2.05274 0.00012 0.00000 0.02251 0.02251 2.07525 D126 1.23073 0.00011 0.00000 0.02095 0.02095 1.25168 D127 -2.93048 0.00008 0.00000 0.01607 0.01606 -2.91442 D128 -0.31444 0.00003 0.00000 0.01018 0.01017 -0.30426 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.047789 0.001800 NO RMS Displacement 0.004506 0.001200 NO Predicted change in Energy=-3.707434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228058 -0.931035 -1.972569 2 1 0 1.303086 -1.999110 -2.059456 3 1 0 2.146140 -0.401448 -2.145840 4 6 0 0.022713 -0.321454 -2.262545 5 1 0 0.023196 0.748621 -2.379524 6 6 0 -1.184705 -0.930783 -1.980795 7 1 0 -1.259296 -1.998857 -2.068074 8 1 0 -2.101499 -0.401064 -2.160383 9 6 0 1.220643 -1.053098 0.163371 10 1 0 1.295046 -2.124223 0.129213 11 1 0 2.137497 -0.547240 0.401670 12 6 0 0.013235 -0.479547 0.512070 13 1 0 0.012703 0.570734 0.748597 14 6 0 -1.192029 -1.052548 0.155154 15 1 0 -1.266734 -2.123641 0.120604 16 1 0 -2.110241 -0.546219 0.387139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.073947 1.808516 0.000000 4 C 1.381496 2.120172 2.128136 0.000000 5 H 2.106787 3.048047 2.425729 1.076450 0.000000 6 C 2.412777 2.708618 3.376680 1.381493 2.106753 7 H 2.708560 2.562397 3.762282 2.120153 3.048019 8 H 3.376698 3.762331 4.247664 2.128157 2.425722 9 C 2.139438 2.417168 2.571702 2.802750 3.338621 10 H 2.417782 2.192257 2.977949 3.254122 4.020522 11 H 2.571262 2.976796 2.551693 3.409007 3.726200 12 C 2.802332 3.253542 3.408793 2.779131 3.141626 13 H 3.337235 4.019247 3.724843 3.140552 3.133192 14 C 3.224716 3.467863 4.106322 2.802742 3.338499 15 H 3.468093 3.372261 4.444146 3.254221 4.020504 16 H 4.106159 4.443818 4.955171 3.408934 3.725934 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.073949 1.808527 0.000000 9 C 3.224610 3.467550 4.106289 0.000000 10 H 3.467794 3.371713 4.443877 1.074249 0.000000 11 H 4.106126 4.443538 4.955257 1.073918 1.808544 12 C 2.802329 3.253426 3.408851 1.381442 2.120041 13 H 3.337352 4.019255 3.725104 2.106759 3.048086 14 C 2.139430 2.417182 2.571630 2.412686 2.708265 15 H 2.417751 2.192245 2.977752 2.708309 2.561794 16 H 2.571307 2.976967 2.551669 3.376653 3.761994 11 12 13 14 15 11 H 0.000000 12 C 2.128206 0.000000 13 H 2.425897 1.076585 0.000000 14 C 3.376663 1.381442 2.106798 0.000000 15 H 3.762025 2.120050 3.048113 1.074251 0.000000 16 H 4.247763 2.128192 2.425928 1.073918 1.808537 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 -1.069791 -1.206256 0.178375 2 1 0 -1.095875 -1.281161 1.249670 3 1 0 -1.276266 -2.123623 -0.340439 4 6 0 -1.389765 0.000221 -0.413707 5 1 0 -1.567598 0.000343 -1.475366 6 6 0 -1.069408 1.206520 0.178524 7 1 0 -1.095350 1.281236 1.249835 8 1 0 -1.275649 2.124042 -0.340115 9 6 0 1.069647 -1.206475 0.178392 10 1 0 1.096381 -1.280944 1.249724 11 1 0 1.275428 -2.124085 -0.340209 12 6 0 1.389366 -0.000218 -0.414150 13 1 0 1.565594 -0.000345 -1.476214 14 6 0 1.070021 1.206210 0.178244 15 1 0 1.096896 1.280850 1.249561 16 1 0 1.276020 2.123678 -0.340521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349140 3.7600765 2.3807727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8455772585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802328 A.U. after 9 cycles Convg = 0.7491D-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 -0.000003713 0.000040684 -0.000043651 2 1 -0.000017358 -0.000016524 -0.000006483 3 1 -0.000000998 -0.000004085 -0.000002525 4 6 -0.000004083 -0.000012674 -0.000032500 5 1 0.000003652 -0.000060071 0.000024870 6 6 0.000000876 0.000038699 -0.000041898 7 1 0.000014263 -0.000017175 -0.000008145 8 1 0.000004281 -0.000004511 -0.000004361 9 6 0.000008021 0.000025006 0.000018436 10 1 -0.000003490 -0.000004043 -0.000005880 11 1 0.000003741 0.000010295 0.000019378 12 6 0.000008131 0.000130288 0.000067970 13 1 -0.000004501 -0.000157810 -0.000015576 14 6 -0.000009359 0.000024285 0.000018701 15 1 0.000005499 -0.000002728 -0.000006881 16 1 -0.000004962 0.000010364 0.000018544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157810 RMS 0.000036392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110048 RMS 0.000010008 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02957 0.00279 0.00411 0.00460 0.00819 Eigenvalues --- 0.00888 0.01082 0.01083 0.01159 0.01173 Eigenvalues --- 0.01185 0.01213 0.01280 0.01299 0.01382 Eigenvalues --- 0.01483 0.01541 0.01959 0.02155 0.02661 Eigenvalues --- 0.04137 0.04303 0.04508 0.04614 0.04637 Eigenvalues --- 0.05104 0.05126 0.07343 0.18728 0.23533 Eigenvalues --- 0.23964 0.25574 0.26681 0.27031 0.27096 Eigenvalues --- 0.27527 0.27919 0.28118 0.29404 0.33637 Eigenvalues --- 0.34735 0.35613 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R24 R21 1 0.29370 -0.29349 0.17850 -0.17426 -0.17045 R5 R22 R6 D112 D4 1 0.16933 -0.15726 0.15309 -0.12657 -0.12537 RFO step: Lambda0=1.228185609D-11 Lambda=-2.90107305D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021614 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.02946 0.00000 0.00000 -0.00003 -0.00003 2.02944 R3 2.61065 -0.00002 0.00000 -0.00011 -0.00011 2.61054 R4 4.04295 0.00001 0.00000 0.00066 0.00066 4.04361 R5 4.56895 0.00000 0.00000 -0.00043 -0.00043 4.56852 R6 4.85898 0.00002 0.00000 0.00122 0.00122 4.86020 R7 5.29564 0.00001 0.00000 0.00112 0.00112 5.29677 R8 4.56779 0.00001 0.00000 0.00087 0.00087 4.56865 R9 4.85981 0.00000 0.00000 0.00037 0.00037 4.86018 R10 2.03420 -0.00003 0.00000 -0.00019 -0.00019 2.03401 R11 2.61064 -0.00002 0.00000 -0.00011 -0.00011 2.61053 R12 5.29643 0.00000 0.00000 0.00009 0.00009 5.29652 R13 5.25180 0.00001 0.00000 0.00079 0.00079 5.25259 R14 5.93478 -0.00003 0.00000 0.00221 0.00221 5.93699 R15 5.29641 0.00000 0.00000 0.00010 0.00010 5.29651 R16 5.93681 -0.00002 0.00000 -0.00009 -0.00009 5.93672 R17 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R18 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R19 5.29563 0.00001 0.00000 0.00114 0.00114 5.29677 R20 4.04294 0.00001 0.00000 0.00067 0.00067 4.04361 R21 4.56889 0.00000 0.00000 -0.00041 -0.00041 4.56848 R22 4.85907 0.00002 0.00000 0.00118 0.00118 4.86024 R23 4.56781 0.00001 0.00000 0.00087 0.00087 4.56868 R24 4.85968 0.00000 0.00000 0.00045 0.00045 4.86012 R25 2.03004 0.00000 0.00000 0.00005 0.00005 2.03009 R26 2.02941 0.00000 0.00000 0.00004 0.00004 2.02945 R27 2.61055 0.00000 0.00000 0.00003 0.00003 2.61058 R28 2.03445 -0.00011 0.00000 -0.00034 -0.00034 2.03411 R29 2.61055 0.00000 0.00000 0.00004 0.00004 2.61058 R30 2.03004 0.00000 0.00000 0.00004 0.00004 2.03008 R31 2.02941 0.00000 0.00000 0.00004 0.00004 2.02945 A1 2.00153 0.00000 0.00000 0.00008 0.00008 2.00161 A2 2.07451 -0.00001 0.00000 -0.00011 -0.00011 2.07440 A3 1.13481 0.00000 0.00000 0.00008 0.00008 1.13489 A4 1.77051 0.00000 0.00000 0.00015 0.00015 1.77066 A5 1.83608 0.00000 0.00000 -0.00005 -0.00005 1.83603 A6 2.08795 0.00000 0.00000 0.00013 0.00013 2.08809 A7 1.93899 0.00000 0.00000 -0.00014 -0.00014 1.93884 A8 1.34181 0.00000 0.00000 0.00001 0.00001 1.34182 A9 2.01994 0.00000 0.00000 -0.00010 -0.00010 2.01984 A10 2.00909 0.00000 0.00000 -0.00012 -0.00012 2.00897 A11 2.02256 0.00000 0.00000 -0.00028 -0.00028 2.02227 A12 0.73947 0.00000 0.00000 -0.00006 -0.00006 0.73940 A13 0.82408 0.00000 0.00000 -0.00009 -0.00009 0.82400 A14 0.81012 0.00000 0.00000 -0.00022 -0.00022 0.80990 A15 2.04998 -0.00001 0.00000 -0.00014 -0.00014 2.04984 A16 2.12366 0.00001 0.00000 0.00021 0.00021 2.12387 A17 1.49761 -0.00001 0.00000 0.00007 0.00007 1.49768 A18 1.65287 0.00000 0.00000 0.00018 0.00018 1.65306 A19 2.04993 0.00000 0.00000 -0.00009 -0.00009 2.04984 A20 1.93197 -0.00001 0.00000 -0.00047 -0.00047 1.93149 A21 1.39163 0.00001 0.00000 -0.00017 -0.00017 1.39146 A22 1.93183 -0.00001 0.00000 -0.00040 -0.00040 1.93143 A23 1.65278 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D34 3.07175 0.00000 0.00000 0.00009 0.00009 3.07184 D35 0.69164 0.00000 0.00000 0.00027 0.00027 0.69192 D36 1.51534 0.00000 0.00000 0.00012 0.00012 1.51546 D37 2.91359 0.00000 0.00000 0.00038 0.00038 2.91398 D38 0.30361 0.00000 0.00000 0.00019 0.00019 0.30380 D39 -2.07649 0.00000 0.00000 0.00037 0.00037 -2.07612 D40 -1.25280 0.00000 0.00000 0.00022 0.00022 -1.25258 D41 -1.34070 0.00000 0.00000 -0.00007 -0.00007 -1.34077 D42 2.33250 0.00000 0.00000 -0.00026 -0.00026 2.33224 D43 -0.04761 -0.00001 0.00000 -0.00008 -0.00008 -0.04768 D44 0.77609 -0.00001 0.00000 -0.00023 -0.00023 0.77586 D45 -2.04054 0.00001 0.00000 0.00022 0.00022 -2.04032 D46 1.63266 0.00001 0.00000 0.00003 0.00003 1.63269 D47 -0.74744 0.00001 0.00000 0.00021 0.00021 -0.74723 D48 0.07625 0.00001 0.00000 0.00006 0.00006 0.07631 D49 -2.45065 0.00000 0.00000 -0.00021 -0.00021 -2.45086 D50 -1.41374 0.00000 0.00000 -0.00024 -0.00024 -1.41398 D51 -3.01068 0.00000 0.00000 0.00014 0.00014 -3.01054 D52 -0.78214 0.00000 0.00000 0.00002 0.00002 -0.78212 D53 1.70843 0.00000 0.00000 -0.00006 -0.00006 1.70837 D54 2.74535 0.00001 0.00000 -0.00010 -0.00010 2.74525 D55 1.14841 0.00001 0.00000 0.00028 0.00028 1.14869 D56 -2.90624 0.00001 0.00000 0.00016 0.00016 -2.90608 D57 3.07170 -0.00002 0.00000 -0.00036 -0.00036 3.07134 D58 -2.17457 -0.00001 0.00000 -0.00040 -0.00040 -2.17497 D59 2.51168 -0.00001 0.00000 -0.00001 -0.00001 2.51166 D60 -1.54297 -0.00001 0.00000 -0.00013 -0.00013 -1.54311 D61 2.08080 0.00000 0.00000 -0.00003 -0.00003 2.08077 D62 3.11772 0.00000 0.00000 -0.00007 -0.00007 3.11765 D63 1.52078 0.00000 0.00000 0.00031 0.00031 1.52109 D64 -2.53387 0.00000 0.00000 0.00019 0.00019 -2.53368 D65 -1.70832 0.00000 0.00000 0.00001 0.00001 -1.70831 D66 -2.74526 -0.00001 0.00000 0.00006 0.00006 -2.74519 D67 -1.14862 -0.00001 0.00000 -0.00021 -0.00021 -1.14884 D68 2.90600 -0.00001 0.00000 -0.00008 -0.00008 2.90592 D69 2.45070 0.00000 0.00000 0.00021 0.00021 2.45091 D70 1.41377 0.00000 0.00000 0.00026 0.00026 1.41404 D71 3.01040 0.00000 0.00000 -0.00001 -0.00001 3.01039 D72 0.78185 0.00000 0.00000 0.00012 0.00012 0.78197 D73 -2.08047 0.00000 0.00000 -0.00010 -0.00010 -2.08057 D74 -3.11740 -0.00001 0.00000 -0.00005 -0.00005 -3.11745 D75 -1.52077 0.00000 0.00000 -0.00032 -0.00032 -1.52110 D76 2.53385 0.00000 0.00000 -0.00019 -0.00019 2.53366 D77 -3.07134 0.00002 0.00000 0.00021 0.00021 -3.07114 D78 2.17491 0.00001 0.00000 0.00026 0.00026 2.17517 D79 -2.51165 0.00001 0.00000 -0.00002 -0.00002 -2.51166 D80 1.54298 0.00001 0.00000 0.00012 0.00012 1.54310 D81 1.52118 0.00000 0.00000 -0.00005 -0.00005 1.52112 D82 2.51171 -0.00001 0.00000 -0.00005 -0.00005 2.51166 D83 1.14852 0.00000 0.00000 0.00016 0.00016 1.14869 D84 -3.01087 0.00000 0.00000 0.00039 0.00039 -3.01047 D85 -2.53358 0.00000 0.00000 -0.00005 -0.00005 -2.53364 D86 -1.54305 0.00000 0.00000 -0.00005 -0.00005 -1.54310 D87 -2.90624 0.00000 0.00000 0.00016 0.00016 -2.90607 D88 -0.78244 0.00000 0.00000 0.00039 0.00039 -0.78205 D89 2.08067 0.00000 0.00000 -0.00004 -0.00004 2.08063 D90 3.07120 -0.00001 0.00000 -0.00004 -0.00004 3.07116 D91 1.70802 0.00000 0.00000 0.00017 0.00017 1.70819 D92 -2.45137 0.00000 0.00000 0.00041 0.00041 -2.45097 D93 3.11753 0.00000 0.00000 0.00003 0.00003 3.11756 D94 -2.17513 0.00000 0.00000 0.00003 0.00003 -2.17509 D95 2.74488 0.00000 0.00000 0.00025 0.00025 2.74512 D96 -1.41452 0.00000 0.00000 0.00048 0.00048 -1.41404 D97 -0.74696 0.00001 0.00000 -0.00014 -0.00014 -0.74710 D98 -0.04731 0.00000 0.00000 -0.00026 -0.00026 -0.04757 D99 -2.07505 0.00000 0.00000 -0.00101 -0.00101 -2.07606 D100 0.69255 -0.00001 0.00000 -0.00061 -0.00061 0.69195 D101 0.07660 0.00001 0.00000 -0.00014 -0.00014 0.07646 D102 0.77625 0.00000 0.00000 -0.00026 -0.00026 0.77599 D103 -1.25149 0.00000 0.00000 -0.00101 -0.00101 -1.25250 D104 1.51612 -0.00001 0.00000 -0.00061 -0.00061 1.51551 D105 -2.04056 0.00001 0.00000 0.00039 0.00039 -2.04017 D106 -1.34090 0.00000 0.00000 0.00026 0.00026 -1.34064 D107 2.91454 0.00000 0.00000 -0.00049 -0.00049 2.91405 D108 -0.60104 0.00000 0.00000 -0.00008 -0.00008 -0.60113 D109 1.63243 0.00001 0.00000 0.00045 0.00045 1.63288 D110 2.33208 0.00000 0.00000 0.00033 0.00033 2.33241 D111 0.30434 0.00000 0.00000 -0.00042 -0.00042 0.30391 D112 3.07194 0.00000 0.00000 -0.00002 -0.00002 3.07192 D113 0.04761 0.00000 0.00000 0.00014 0.00014 0.04775 D114 -0.77597 0.00000 0.00000 0.00015 0.00015 -0.77582 D115 1.34112 0.00000 0.00000 -0.00035 -0.00035 1.34077 D116 -2.33191 0.00000 0.00000 -0.00038 -0.00038 -2.33229 D117 0.74723 -0.00001 0.00000 0.00002 0.00002 0.74726 D118 -0.07634 -0.00001 0.00000 0.00004 0.00004 -0.07631 D119 2.04074 -0.00001 0.00000 -0.00046 -0.00046 2.04028 D120 -1.63229 -0.00001 0.00000 -0.00050 -0.00050 -1.63278 D121 -0.69234 0.00001 0.00000 0.00052 0.00052 -0.69182 D122 -1.51591 0.00001 0.00000 0.00053 0.00053 -1.51538 D123 0.60118 0.00000 0.00000 0.00003 0.00003 0.60121 D124 -3.07185 0.00000 0.00000 0.00000 0.00000 -3.07186 D125 2.07525 0.00000 0.00000 0.00093 0.00093 2.07619 D126 1.25168 0.00000 0.00000 0.00095 0.00095 1.25263 D127 -2.91442 0.00000 0.00000 0.00045 0.00045 -2.91397 D128 -0.30426 0.00000 0.00000 0.00041 0.00041 -0.30385 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002091 0.001800 NO RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.450526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228062 -0.931199 -1.972867 2 1 0 1.302964 -1.999304 -2.059679 3 1 0 2.146165 -0.401672 -2.146128 4 6 0 0.022715 -0.321676 -2.262665 5 1 0 0.023247 0.748334 -2.379322 6 6 0 -1.184735 -0.930893 -1.981098 7 1 0 -1.259279 -1.998987 -2.068353 8 1 0 -2.101513 -0.401172 -2.160662 9 6 0 1.220670 -1.052811 0.163447 10 1 0 1.295176 -2.123943 0.128903 11 1 0 2.137454 -0.546901 0.402007 12 6 0 0.013235 -0.479429 0.512389 13 1 0 0.012648 0.570488 0.749703 14 6 0 -1.192029 -1.052324 0.155227 15 1 0 -1.266769 -2.123423 0.120241 16 1 0 -2.110198 -0.545999 0.387487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073933 1.808560 0.000000 4 C 1.381436 2.120066 2.128150 0.000000 5 H 2.106565 3.047845 2.425629 1.076350 0.000000 6 C 2.412811 2.708564 3.376715 1.381434 2.106563 7 H 2.708534 2.562258 3.762249 2.120056 3.047843 8 H 3.376724 3.762271 4.247703 2.128161 2.425651 9 C 2.139786 2.417626 2.571898 2.802798 3.338207 10 H 2.417556 2.192142 2.977610 3.253755 4.019822 11 H 2.571907 2.977541 2.552286 3.409300 3.726030 12 C 2.802927 3.254068 3.409275 2.779551 3.141576 13 H 3.338366 4.020121 3.725967 3.141722 3.134093 14 C 3.224949 3.468079 4.106473 2.802793 3.338144 15 H 3.467951 3.372089 4.443982 3.253813 4.019820 16 H 4.106536 4.444142 4.955469 3.409244 3.725872 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073932 1.808560 0.000000 9 C 3.224889 3.467900 4.106461 0.000000 10 H 3.467769 3.371763 4.443820 1.074275 0.000000 11 H 4.106529 4.443988 4.955538 1.073940 1.808612 12 C 2.802932 3.254010 3.409324 1.381459 2.120108 13 H 3.338434 4.020130 3.726127 2.106683 3.047988 14 C 2.139785 2.417644 2.571867 2.412713 2.708366 15 H 2.417536 2.192142 2.977493 2.708400 2.561959 16 H 2.571929 2.977648 2.552276 3.376646 3.762093 11 12 13 14 15 11 H 0.000000 12 C 2.128155 0.000000 13 H 2.425748 1.076403 0.000000 14 C 3.376657 1.381461 2.106696 0.000000 15 H 3.762120 2.120120 3.047997 1.074274 0.000000 16 H 4.247677 2.128145 2.425741 1.073939 1.808607 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 -1.070011 -1.206339 0.178266 2 1 0 -1.096318 -1.281118 1.249579 3 1 0 -1.276255 -2.123743 -0.340545 4 6 0 -1.389726 0.000115 -0.413861 5 1 0 -1.566932 0.000170 -1.475524 6 6 0 -1.069817 1.206472 0.178356 7 1 0 -1.096045 1.281140 1.249679 8 1 0 -1.275956 2.123960 -0.340346 9 6 0 1.069775 -1.206422 0.178423 10 1 0 1.095824 -1.280987 1.249790 11 1 0 1.276030 -2.123948 -0.340185 12 6 0 1.389824 -0.000115 -0.413877 13 1 0 1.567162 -0.000179 -1.475572 14 6 0 1.069968 1.206291 0.178331 15 1 0 1.096096 1.280972 1.249687 16 1 0 1.276321 2.123730 -0.340388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349810 3.7591202 2.3803334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8362203327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802476 A.U. after 9 cycles Convg = 0.6949D-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 0.000005913 -0.000008769 -0.000005152 2 1 -0.000002329 -0.000006580 0.000002355 3 1 0.000000226 0.000002744 -0.000005642 4 6 -0.000000416 0.000015032 -0.000012115 5 1 -0.000000037 0.000017384 0.000000031 6 6 -0.000006600 -0.000008173 -0.000005094 7 1 0.000001535 -0.000007025 0.000001801 8 1 0.000000505 0.000003703 -0.000006065 9 6 0.000012784 -0.000003871 0.000019886 10 1 -0.000004487 0.000021118 0.000006155 11 1 0.000000688 -0.000005108 -0.000001194 12 6 0.000001189 -0.000006705 -0.000014703 13 1 -0.000001202 -0.000026638 -0.000004312 14 6 -0.000011078 -0.000002644 0.000018992 15 1 0.000005902 0.000020537 0.000005884 16 1 -0.000002593 -0.000005005 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026638 RMS 0.000009422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014450 RMS 0.000002748 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02957 0.00272 0.00364 0.00502 0.00808 Eigenvalues --- 0.00858 0.01082 0.01118 0.01159 0.01173 Eigenvalues --- 0.01185 0.01235 0.01277 0.01299 0.01371 Eigenvalues --- 0.01486 0.01541 0.01944 0.02155 0.02661 Eigenvalues --- 0.04137 0.04303 0.04501 0.04614 0.04638 Eigenvalues --- 0.05104 0.05159 0.07338 0.18728 0.23489 Eigenvalues --- 0.23982 0.25574 0.26690 0.27030 0.27095 Eigenvalues --- 0.27527 0.27921 0.28118 0.29392 0.33636 Eigenvalues --- 0.34738 0.35612 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R24 R21 1 0.29365 -0.29355 0.17846 -0.17434 -0.17048 R5 R22 R6 D112 D4 1 0.16930 -0.15733 0.15303 -0.12656 -0.12535 RFO step: Lambda0=4.501087003D-14 Lambda=-4.28225287D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008600 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R2 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R3 2.61054 0.00001 0.00000 0.00006 0.00006 2.61060 R4 4.04361 0.00000 0.00000 0.00038 0.00038 4.04399 R5 4.56852 0.00000 0.00000 0.00033 0.00033 4.56885 R6 4.86020 0.00000 0.00000 0.00043 0.00043 4.86063 R7 5.29677 0.00000 0.00000 0.00001 0.00001 5.29677 R8 4.56865 0.00000 0.00000 0.00013 0.00013 4.56878 R9 4.86018 0.00000 0.00000 0.00047 0.00047 4.86065 R10 2.03401 0.00001 0.00000 0.00008 0.00008 2.03409 R11 2.61053 0.00001 0.00000 0.00007 0.00007 2.61060 R12 5.29652 0.00001 0.00000 0.00050 0.00050 5.29702 R13 5.25259 0.00000 0.00000 0.00017 0.00017 5.25276 R14 5.93699 -0.00001 0.00000 0.00026 0.00026 5.93725 R15 5.29651 0.00001 0.00000 0.00052 0.00052 5.29703 R16 5.93672 0.00001 0.00000 0.00050 0.00050 5.93722 R17 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R18 2.02944 0.00000 0.00000 0.00002 0.00002 2.02945 R19 5.29677 0.00000 0.00000 -0.00001 -0.00001 5.29676 R20 4.04361 0.00000 0.00000 0.00037 0.00037 4.04398 R21 4.56848 0.00000 0.00000 0.00037 0.00037 4.56885 R22 4.86024 0.00000 0.00000 0.00039 0.00039 4.86063 R23 4.56868 0.00000 0.00000 0.00010 0.00010 4.56878 R24 4.86012 0.00000 0.00000 0.00051 0.00051 4.86063 R25 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R26 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02945 R27 2.61058 0.00000 0.00000 -0.00007 -0.00007 2.61051 R28 2.03411 -0.00001 0.00000 -0.00011 -0.00011 2.03400 R29 2.61058 0.00000 0.00000 -0.00007 -0.00007 2.61051 R30 2.03008 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R31 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 A1 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A2 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A3 1.13489 0.00000 0.00000 -0.00007 -0.00007 1.13482 A4 1.77066 0.00000 0.00000 -0.00004 -0.00004 1.77062 A5 1.83603 0.00000 0.00000 -0.00023 -0.00023 1.83579 A6 2.08809 0.00000 0.00000 -0.00003 -0.00003 2.08806 A7 1.93884 0.00000 0.00000 -0.00005 -0.00005 1.93879 A8 1.34182 0.00000 0.00000 0.00011 0.00011 1.34193 A9 2.01984 0.00000 0.00000 0.00017 0.00017 2.02001 A10 2.00897 0.00000 0.00000 0.00012 0.00012 2.00909 A11 2.02227 0.00000 0.00000 -0.00003 -0.00003 2.02224 A12 0.73940 0.00000 0.00000 -0.00008 -0.00008 0.73932 A13 0.82400 0.00000 0.00000 -0.00005 -0.00005 0.82394 A14 0.80990 0.00000 0.00000 -0.00003 -0.00003 0.80987 A15 2.04984 0.00000 0.00000 0.00007 0.00007 2.04991 A16 2.12387 0.00000 0.00000 -0.00013 -0.00013 2.12374 A17 1.49768 0.00000 0.00000 -0.00005 -0.00005 1.49763 A18 1.65306 0.00000 0.00000 -0.00009 -0.00009 1.65296 A19 2.04984 0.00000 0.00000 0.00007 0.00007 2.04991 A20 1.93149 0.00000 0.00000 0.00007 0.00007 1.93157 A21 1.39146 0.00000 0.00000 0.00021 0.00021 1.39167 A22 1.93143 0.00000 0.00000 0.00012 0.00012 1.93155 A23 1.65300 0.00000 0.00000 -0.00006 -0.00006 1.65294 A24 1.49773 0.00000 0.00000 -0.00010 -0.00010 1.49764 A25 0.71588 0.00000 0.00000 -0.00009 -0.00009 0.71579 A26 0.88990 0.00000 0.00000 -0.00004 -0.00004 0.88986 A27 0.71588 0.00000 0.00000 -0.00009 -0.00009 0.71579 A28 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07438 A29 2.08811 0.00000 0.00000 -0.00004 -0.00004 2.08807 A30 2.00905 0.00000 0.00000 0.00006 0.00006 2.00912 A31 2.02219 0.00000 0.00000 0.00003 0.00003 2.02222 A32 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A33 1.83596 0.00000 0.00000 -0.00017 -0.00017 1.83578 A34 1.13491 0.00000 0.00000 -0.00008 -0.00008 1.13483 A35 1.77076 0.00000 0.00000 -0.00011 -0.00011 1.77065 A36 2.01989 0.00000 0.00000 0.00014 0.00014 2.02003 A37 1.93872 0.00000 0.00000 0.00004 0.00004 1.93876 A38 1.34179 0.00000 0.00000 0.00013 0.00013 1.34192 A39 0.82400 0.00000 0.00000 -0.00005 -0.00005 0.82395 A40 0.80989 0.00000 0.00000 -0.00002 -0.00002 0.80987 A41 0.73940 0.00000 0.00000 -0.00008 -0.00008 0.73932 A42 0.73937 0.00000 0.00000 -0.00004 -0.00004 0.73933 A43 0.82400 0.00000 0.00000 -0.00006 -0.00006 0.82394 A44 1.13484 0.00000 0.00000 0.00002 0.00002 1.13485 A45 1.93867 0.00000 0.00000 0.00014 0.00014 1.93881 A46 2.00922 0.00000 0.00000 -0.00025 -0.00025 2.00897 A47 0.80992 0.00000 0.00000 -0.00007 -0.00007 0.80985 A48 1.77073 0.00000 0.00000 -0.00009 -0.00009 1.77064 A49 1.34182 0.00000 0.00000 0.00009 0.00009 1.34192 A50 2.02224 0.00000 0.00000 -0.00006 -0.00006 2.02218 A51 1.83579 0.00000 0.00000 0.00007 0.00007 1.83586 A52 2.02002 0.00000 0.00000 -0.00006 -0.00006 2.01995 A53 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 A54 2.07440 0.00000 0.00000 -0.00002 -0.00002 2.07438 A55 2.08805 0.00000 0.00000 0.00007 0.00007 2.08811 A56 0.71585 0.00000 0.00000 -0.00001 -0.00001 0.71584 A57 0.88989 0.00000 0.00000 -0.00001 -0.00001 0.88988 A58 1.93150 0.00000 0.00000 0.00012 0.00012 1.93162 A59 1.65294 0.00000 0.00000 0.00014 0.00014 1.65308 A60 0.71585 0.00000 0.00000 -0.00001 -0.00001 0.71584 A61 1.49765 0.00000 0.00000 0.00008 0.00008 1.49774 A62 1.39158 0.00000 0.00000 0.00011 0.00011 1.39169 A63 1.49760 0.00000 0.00000 0.00012 0.00012 1.49773 A64 1.65289 0.00000 0.00000 0.00018 0.00018 1.65307 A65 1.93157 0.00000 0.00000 0.00006 0.00006 1.93164 A66 2.04993 0.00000 0.00000 -0.00007 -0.00007 2.04986 A67 2.12366 0.00000 0.00000 0.00028 0.00028 2.12393 A68 2.04994 0.00000 0.00000 -0.00009 -0.00009 2.04986 A69 0.82400 0.00000 0.00000 -0.00005 -0.00005 0.82394 A70 0.80993 0.00000 0.00000 -0.00008 -0.00008 0.80985 A71 1.83586 0.00000 0.00000 0.00003 0.00003 1.83589 A72 2.01995 0.00000 0.00000 -0.00002 -0.00002 2.01994 A73 0.73938 0.00000 0.00000 -0.00004 -0.00004 0.73934 A74 2.00914 0.00000 0.00000 -0.00019 -0.00019 2.00895 A75 1.13482 0.00000 0.00000 0.00004 0.00004 1.13486 A76 1.93878 0.00000 0.00000 0.00007 0.00007 1.93885 A77 2.02232 0.00000 0.00000 -0.00012 -0.00012 2.02220 A78 1.77063 0.00000 0.00000 -0.00001 -0.00001 1.77062 A79 1.34184 0.00000 0.00000 0.00008 0.00008 1.34193 A80 2.07441 0.00000 0.00000 -0.00003 -0.00003 2.07438 A81 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A82 2.00164 0.00000 0.00000 0.00000 0.00000 2.00164 D1 -2.91390 0.00000 0.00000 -0.00009 -0.00009 -2.91399 D2 0.60125 0.00000 0.00000 -0.00016 -0.00016 0.60109 D3 2.04043 0.00000 0.00000 -0.00028 -0.00028 2.04014 D4 1.34089 0.00000 0.00000 -0.00020 -0.00020 1.34070 D5 -0.30374 0.00000 0.00000 -0.00009 -0.00009 -0.30383 D6 -3.07178 0.00000 0.00000 -0.00016 -0.00016 -3.07193 D7 -1.63260 0.00000 0.00000 -0.00028 -0.00028 -1.63288 D8 -2.33213 0.00000 0.00000 -0.00020 -0.00020 -2.33233 D9 2.07625 0.00000 0.00000 -0.00005 -0.00005 2.07620 D10 -0.69179 0.00000 0.00000 -0.00012 -0.00012 -0.69190 D11 0.74739 -0.00001 0.00000 -0.00024 -0.00024 0.74715 D12 0.04786 0.00000 0.00000 -0.00016 -0.00016 0.04770 D13 1.25271 0.00000 0.00000 0.00002 0.00002 1.25273 D14 -1.51533 0.00000 0.00000 -0.00005 -0.00005 -1.51538 D15 -0.07615 0.00000 0.00000 -0.00018 -0.00018 -0.07633 D16 -0.77569 0.00000 0.00000 -0.00009 -0.00009 -0.77577 D17 -2.51166 0.00000 0.00000 0.00001 0.00001 -2.51165 D18 -1.52113 0.00000 0.00000 0.00001 0.00001 -1.52112 D19 3.01031 0.00000 0.00000 0.00002 0.00002 3.01034 D20 -1.14883 0.00000 0.00000 0.00003 0.00003 -1.14879 D21 1.54309 0.00000 0.00000 0.00003 0.00003 1.54311 D22 2.53362 0.00000 0.00000 0.00002 0.00002 2.53364 D23 0.78187 0.00000 0.00000 0.00004 0.00004 0.78191 D24 2.90592 0.00000 0.00000 0.00005 0.00005 2.90597 D25 -3.07096 0.00000 0.00000 -0.00021 -0.00021 -3.07118 D26 -2.08043 0.00000 0.00000 -0.00022 -0.00022 -2.08064 D27 2.45101 0.00000 0.00000 -0.00020 -0.00020 2.45081 D28 -1.70813 0.00000 0.00000 -0.00019 -0.00019 -1.70832 D29 2.17529 0.00000 0.00000 -0.00014 -0.00014 2.17515 D30 -3.11736 0.00000 0.00000 -0.00014 -0.00014 -3.11750 D31 1.41408 0.00000 0.00000 -0.00013 -0.00013 1.41395 D32 -2.74506 0.00000 0.00000 -0.00012 -0.00012 -2.74518 D33 -0.60117 0.00000 0.00000 0.00009 0.00009 -0.60108 D34 3.07184 0.00000 0.00000 0.00012 0.00012 3.07196 D35 0.69192 0.00000 0.00000 0.00002 0.00002 0.69194 D36 1.51546 0.00000 0.00000 -0.00005 -0.00005 1.51542 D37 2.91398 0.00000 0.00000 0.00002 0.00002 2.91400 D38 0.30380 0.00000 0.00000 0.00005 0.00005 0.30385 D39 -2.07612 0.00000 0.00000 -0.00005 -0.00005 -2.07617 D40 -1.25258 0.00000 0.00000 -0.00012 -0.00012 -1.25269 D41 -1.34077 0.00000 0.00000 0.00010 0.00010 -1.34067 D42 2.33224 0.00000 0.00000 0.00012 0.00012 2.33236 D43 -0.04768 0.00000 0.00000 0.00002 0.00002 -0.04766 D44 0.77586 0.00000 0.00000 -0.00004 -0.00004 0.77582 D45 -2.04032 0.00000 0.00000 0.00019 0.00019 -2.04013 D46 1.63269 0.00000 0.00000 0.00022 0.00022 1.63291 D47 -0.74723 0.00001 0.00000 0.00012 0.00012 -0.74711 D48 0.07631 0.00000 0.00000 0.00006 0.00006 0.07637 D49 -2.45086 0.00000 0.00000 -0.00008 -0.00008 -2.45093 D50 -1.41398 0.00000 0.00000 -0.00006 -0.00006 -1.41405 D51 -3.01054 0.00000 0.00000 0.00015 0.00015 -3.01039 D52 -0.78212 0.00000 0.00000 0.00016 0.00016 -0.78196 D53 1.70837 0.00000 0.00000 -0.00015 -0.00015 1.70822 D54 2.74525 0.00000 0.00000 -0.00014 -0.00014 2.74511 D55 1.14869 0.00000 0.00000 0.00008 0.00008 1.14877 D56 -2.90608 0.00000 0.00000 0.00009 0.00009 -2.90599 D57 3.07134 0.00000 0.00000 -0.00026 -0.00026 3.07108 D58 -2.17497 0.00000 0.00000 -0.00025 -0.00025 -2.17521 D59 2.51166 0.00000 0.00000 -0.00003 -0.00003 2.51163 D60 -1.54311 0.00000 0.00000 -0.00002 -0.00002 -1.54313 D61 2.08077 0.00000 0.00000 -0.00017 -0.00017 2.08060 D62 3.11765 0.00000 0.00000 -0.00016 -0.00016 3.11749 D63 1.52109 0.00000 0.00000 0.00005 0.00005 1.52115 D64 -2.53368 0.00000 0.00000 0.00007 0.00007 -2.53361 D65 -1.70831 0.00000 0.00000 0.00011 0.00011 -1.70820 D66 -2.74519 0.00000 0.00000 0.00010 0.00010 -2.74509 D67 -1.14884 0.00000 0.00000 0.00003 0.00003 -1.14880 D68 2.90592 0.00000 0.00000 0.00002 0.00002 2.90594 D69 2.45091 0.00000 0.00000 0.00003 0.00003 2.45095 D70 1.41404 0.00000 0.00000 0.00002 0.00002 1.41406 D71 3.01039 0.00000 0.00000 -0.00004 -0.00004 3.01035 D72 0.78197 0.00000 0.00000 -0.00005 -0.00005 0.78191 D73 -2.08057 0.00000 0.00000 0.00002 0.00002 -2.08055 D74 -3.11745 0.00000 0.00000 0.00001 0.00001 -3.11744 D75 -1.52110 0.00000 0.00000 -0.00005 -0.00005 -1.52115 D76 2.53366 0.00000 0.00000 -0.00006 -0.00006 2.53360 D77 -3.07114 0.00000 0.00000 0.00010 0.00010 -3.07103 D78 2.17517 0.00000 0.00000 0.00009 0.00009 2.17526 D79 -2.51166 0.00000 0.00000 0.00003 0.00003 -2.51163 D80 1.54310 0.00000 0.00000 0.00002 0.00002 1.54312 D81 1.52112 0.00000 0.00000 -0.00001 -0.00001 1.52111 D82 2.51166 0.00000 0.00000 -0.00001 -0.00001 2.51164 D83 1.14869 0.00000 0.00000 0.00007 0.00007 1.14876 D84 -3.01047 0.00000 0.00000 0.00010 0.00010 -3.01037 D85 -2.53364 0.00000 0.00000 -0.00001 -0.00001 -2.53365 D86 -1.54310 0.00000 0.00000 -0.00002 -0.00002 -1.54312 D87 -2.90607 0.00000 0.00000 0.00007 0.00007 -2.90601 D88 -0.78205 0.00000 0.00000 0.00010 0.00010 -0.78195 D89 2.08063 0.00000 0.00000 0.00007 0.00007 2.08070 D90 3.07116 0.00000 0.00000 0.00006 0.00006 3.07123 D91 1.70819 0.00000 0.00000 0.00015 0.00015 1.70834 D92 -2.45097 0.00000 0.00000 0.00018 0.00018 -2.45079 D93 3.11756 0.00000 0.00000 0.00000 0.00000 3.11756 D94 -2.17509 0.00000 0.00000 -0.00001 -0.00001 -2.17510 D95 2.74512 0.00000 0.00000 0.00008 0.00008 2.74520 D96 -1.41404 0.00000 0.00000 0.00011 0.00011 -1.41393 D97 -0.74710 0.00000 0.00000 -0.00013 -0.00013 -0.74723 D98 -0.04757 0.00000 0.00000 -0.00015 -0.00015 -0.04772 D99 -2.07606 0.00000 0.00000 -0.00031 -0.00031 -2.07638 D100 0.69195 0.00000 0.00000 0.00003 0.00003 0.69197 D101 0.07646 0.00000 0.00000 -0.00024 -0.00024 0.07622 D102 0.77599 0.00000 0.00000 -0.00027 -0.00027 0.77573 D103 -1.25250 0.00000 0.00000 -0.00042 -0.00042 -1.25293 D104 1.51551 0.00000 0.00000 -0.00008 -0.00008 1.51542 D105 -2.04017 0.00000 0.00000 -0.00003 -0.00003 -2.04020 D106 -1.34064 0.00000 0.00000 -0.00006 -0.00006 -1.34070 D107 2.91405 0.00000 0.00000 -0.00022 -0.00022 2.91383 D108 -0.60113 0.00000 0.00000 0.00012 0.00012 -0.60100 D109 1.63288 0.00000 0.00000 -0.00012 -0.00012 1.63275 D110 2.33241 0.00000 0.00000 -0.00015 -0.00015 2.33226 D111 0.30391 0.00000 0.00000 -0.00031 -0.00031 0.30360 D112 3.07192 0.00000 0.00000 0.00003 0.00003 3.07195 D113 0.04775 0.00000 0.00000 0.00002 0.00002 0.04777 D114 -0.77582 0.00000 0.00000 0.00013 0.00013 -0.77568 D115 1.34077 0.00000 0.00000 -0.00003 -0.00003 1.34074 D116 -2.33229 0.00000 0.00000 0.00007 0.00007 -2.33223 D117 0.74726 0.00000 0.00000 0.00001 0.00001 0.74727 D118 -0.07631 0.00000 0.00000 0.00012 0.00012 -0.07618 D119 2.04028 0.00000 0.00000 -0.00004 -0.00004 2.04024 D120 -1.63278 0.00000 0.00000 0.00005 0.00005 -1.63273 D121 -0.69182 0.00000 0.00000 -0.00013 -0.00013 -0.69194 D122 -1.51538 0.00000 0.00000 -0.00001 -0.00001 -1.51539 D123 0.60121 0.00000 0.00000 -0.00017 -0.00017 0.60103 D124 -3.07186 0.00000 0.00000 -0.00008 -0.00008 -3.07194 D125 2.07619 0.00000 0.00000 0.00022 0.00022 2.07641 D126 1.25263 0.00000 0.00000 0.00033 0.00033 1.25296 D127 -2.91397 0.00000 0.00000 0.00017 0.00017 -2.91380 D128 -0.30385 0.00000 0.00000 0.00027 0.00027 -0.30359 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.141096D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1398 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4176 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5719 -DE/DX = 0.0 ! ! R7 R(1,12) 2.8029 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4176 -DE/DX = 0.0 ! ! R9 R(3,9) 2.5719 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3814 -DE/DX = 0.0 ! ! R12 R(4,9) 2.8028 -DE/DX = 0.0 ! ! R13 R(4,12) 2.7796 -DE/DX = 0.0 ! ! R14 R(4,13) 3.1417 -DE/DX = 0.0 ! ! R15 R(4,14) 2.8028 -DE/DX = 0.0 ! ! R16 R(5,12) 3.1416 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R19 R(6,12) 2.8029 -DE/DX = 0.0 ! ! R20 R(6,14) 2.1398 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4175 -DE/DX = 0.0 ! ! R22 R(6,16) 2.5719 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4176 -DE/DX = 0.0 ! ! R24 R(8,14) 2.5719 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R26 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R27 R(9,12) 1.3815 -DE/DX = 0.0 ! ! R28 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3815 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6838 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8546 -DE/DX = 0.0 ! ! A3 A(2,1,10) 65.0247 -DE/DX = 0.0 ! ! A4 A(2,1,11) 101.4513 -DE/DX = 0.0 ! ! A5 A(2,1,12) 105.1965 -DE/DX = 0.0 ! ! A6 A(3,1,4) 119.6385 -DE/DX = 0.0 ! ! A7 A(3,1,10) 111.0875 -DE/DX = 0.0 ! ! A8 A(3,1,11) 76.8805 -DE/DX = 0.0 ! ! A9 A(3,1,12) 115.7281 -DE/DX = 0.0 ! ! A10 A(4,1,10) 115.1055 -DE/DX = 0.0 ! ! A11 A(4,1,11) 115.8678 -DE/DX = 0.0 ! ! A12 A(10,1,11) 42.3646 -DE/DX = 0.0 ! ! A13 A(10,1,12) 47.2114 -DE/DX = 0.0 ! ! A14 A(11,1,12) 46.4038 -DE/DX = 0.0 ! ! A15 A(1,4,5) 117.4471 -DE/DX = 0.0 ! ! A16 A(1,4,6) 121.6886 -DE/DX = 0.0 ! ! A17 A(1,4,13) 85.8107 -DE/DX = 0.0 ! ! A18 A(1,4,14) 94.7132 -DE/DX = 0.0 ! ! A19 A(5,4,6) 117.4471 -DE/DX = 0.0 ! ! A20 A(5,4,9) 110.6665 -DE/DX = 0.0 ! ! A21 A(5,4,13) 79.7247 -DE/DX = 0.0 ! ! A22 A(5,4,14) 110.6625 -DE/DX = 0.0 ! ! A23 A(6,4,9) 94.7101 -DE/DX = 0.0 ! ! A24 A(6,4,13) 85.8138 -DE/DX = 0.0 ! ! A25 A(9,4,13) 41.0168 -DE/DX = 0.0 ! ! A26 A(9,4,14) 50.9874 -DE/DX = 0.0 ! ! A27 A(13,4,14) 41.017 -DE/DX = 0.0 ! ! A28 A(4,6,7) 118.8539 -DE/DX = 0.0 ! ! A29 A(4,6,8) 119.6397 -DE/DX = 0.0 ! ! A30 A(4,6,15) 115.1103 -DE/DX = 0.0 ! ! A31 A(4,6,16) 115.8632 -DE/DX = 0.0 ! ! A32 A(7,6,8) 114.6839 -DE/DX = 0.0 ! ! A33 A(7,6,12) 105.1925 -DE/DX = 0.0 ! ! A34 A(7,6,15) 65.0256 -DE/DX = 0.0 ! ! A35 A(7,6,16) 101.4568 -DE/DX = 0.0 ! ! A36 A(8,6,12) 115.7313 -DE/DX = 0.0 ! ! A37 A(8,6,15) 111.0805 -DE/DX = 0.0 ! ! A38 A(8,6,16) 76.8789 -DE/DX = 0.0 ! ! A39 A(12,6,15) 47.2118 -DE/DX = 0.0 ! ! A40 A(12,6,16) 46.4033 -DE/DX = 0.0 ! ! A41 A(15,6,16) 42.3644 -DE/DX = 0.0 ! ! A42 A(2,9,3) 42.3629 -DE/DX = 0.0 ! ! A43 A(2,9,4) 47.2117 -DE/DX = 0.0 ! ! A44 A(2,9,10) 65.0213 -DE/DX = 0.0 ! ! A45 A(2,9,11) 111.0776 -DE/DX = 0.0 ! ! A46 A(2,9,12) 115.1198 -DE/DX = 0.0 ! ! A47 A(3,9,4) 46.4052 -DE/DX = 0.0 ! ! A48 A(3,9,10) 101.4551 -DE/DX = 0.0 ! ! A49 A(3,9,11) 76.8809 -DE/DX = 0.0 ! ! A50 A(3,9,12) 115.8657 -DE/DX = 0.0 ! ! A51 A(4,9,10) 105.1831 -DE/DX = 0.0 ! ! A52 A(4,9,11) 115.7385 -DE/DX = 0.0 ! ! A53 A(10,9,11) 114.6855 -DE/DX = 0.0 ! ! A54 A(10,9,12) 118.8541 -DE/DX = 0.0 ! ! A55 A(11,9,12) 119.6364 -DE/DX = 0.0 ! ! A56 A(1,12,5) 41.0152 -DE/DX = 0.0 ! ! A57 A(1,12,6) 50.987 -DE/DX = 0.0 ! ! A58 A(1,12,13) 110.6666 -DE/DX = 0.0 ! ! A59 A(1,12,14) 94.7067 -DE/DX = 0.0 ! ! A60 A(5,12,6) 41.0152 -DE/DX = 0.0 ! ! A61 A(5,12,9) 85.8092 -DE/DX = 0.0 ! ! A62 A(5,12,13) 79.7316 -DE/DX = 0.0 ! ! A63 A(5,12,14) 85.8064 -DE/DX = 0.0 ! ! A64 A(6,12,9) 94.7037 -DE/DX = 0.0 ! ! A65 A(6,12,13) 110.671 -DE/DX = 0.0 ! ! A66 A(9,12,13) 117.4521 -DE/DX = 0.0 ! ! A67 A(9,12,14) 121.6765 -DE/DX = 0.0 ! ! A68 A(13,12,14) 117.4531 -DE/DX = 0.0 ! ! A69 A(4,14,7) 47.2115 -DE/DX = 0.0 ! ! A70 A(4,14,8) 46.4057 -DE/DX = 0.0 ! ! A71 A(4,14,15) 105.1872 -DE/DX = 0.0 ! ! A72 A(4,14,16) 115.7349 -DE/DX = 0.0 ! ! A73 A(7,14,8) 42.3632 -DE/DX = 0.0 ! ! A74 A(7,14,12) 115.1151 -DE/DX = 0.0 ! ! A75 A(7,14,15) 65.0204 -DE/DX = 0.0 ! ! A76 A(7,14,16) 111.084 -DE/DX = 0.0 ! ! A77 A(8,14,12) 115.8704 -DE/DX = 0.0 ! ! A78 A(8,14,15) 101.4496 -DE/DX = 0.0 ! ! A79 A(8,14,16) 76.882 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.855 -DE/DX = 0.0 ! ! A81 A(12,14,16) 119.6354 -DE/DX = 0.0 ! ! A82 A(15,14,16) 114.6853 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9542 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4489 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 116.908 -DE/DX = 0.0 ! ! D4 D(2,1,4,14) 76.8275 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -17.403 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -175.9999 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) -93.5409 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) -133.6213 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) 118.9604 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) -39.6365 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) 42.8225 -DE/DX = 0.0 ! ! D12 D(10,1,4,14) 2.7421 -DE/DX = 0.0 ! ! D13 D(11,1,4,5) 71.7748 -DE/DX = 0.0 ! ! D14 D(11,1,4,6) -86.8221 -DE/DX = 0.0 ! ! D15 D(11,1,4,13) -4.3631 -DE/DX = 0.0 ! ! D16 D(11,1,4,14) -44.4435 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) -143.9075 -DE/DX = 0.0 ! ! D18 D(2,1,12,6) -87.1541 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 172.4783 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -65.823 -DE/DX = 0.0 ! ! D21 D(3,1,12,5) 88.4123 -DE/DX = 0.0 ! ! D22 D(3,1,12,6) 145.1657 -DE/DX = 0.0 ! ! D23 D(3,1,12,13) 44.7981 -DE/DX = 0.0 ! ! D24 D(3,1,12,14) 166.4968 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) -175.9531 -DE/DX = 0.0 ! ! D26 D(10,1,12,6) -119.1998 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 140.4327 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -97.8686 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 124.6349 -DE/DX = 0.0 ! ! D30 D(11,1,12,6) -178.6117 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 81.0207 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -157.2805 -DE/DX = 0.0 ! ! D33 D(1,4,6,7) -34.4445 -DE/DX = 0.0 ! ! D34 D(1,4,6,8) 176.0033 -DE/DX = 0.0 ! ! D35 D(1,4,6,15) 39.6439 -DE/DX = 0.0 ! ! D36 D(1,4,6,16) 86.8295 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) 166.9587 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) 17.4064 -DE/DX = 0.0 ! ! D39 D(5,4,6,15) -118.9529 -DE/DX = 0.0 ! ! D40 D(5,4,6,16) -71.7674 -DE/DX = 0.0 ! ! D41 D(9,4,6,7) -76.8204 -DE/DX = 0.0 ! ! D42 D(9,4,6,8) 133.6274 -DE/DX = 0.0 ! ! D43 D(9,4,6,15) -2.7319 -DE/DX = 0.0 ! ! D44 D(9,4,6,16) 44.4536 -DE/DX = 0.0 ! ! D45 D(13,4,6,7) -116.9018 -DE/DX = 0.0 ! ! D46 D(13,4,6,8) 93.546 -DE/DX = 0.0 ! ! D47 D(13,4,6,15) -42.8134 -DE/DX = 0.0 ! ! D48 D(13,4,6,16) 4.3722 -DE/DX = 0.0 ! ! D49 D(5,4,9,2) -140.4238 -DE/DX = 0.0 ! ! D50 D(5,4,9,3) -81.0152 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) -172.4912 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -44.8123 -DE/DX = 0.0 ! ! D53 D(6,4,9,2) 97.8825 -DE/DX = 0.0 ! ! D54 D(6,4,9,3) 157.2911 -DE/DX = 0.0 ! ! D55 D(6,4,9,10) 65.8152 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) -166.5059 -DE/DX = 0.0 ! ! D57 D(13,4,9,2) 175.975 -DE/DX = 0.0 ! ! D58 D(13,4,9,3) -124.6164 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 143.9076 -DE/DX = 0.0 ! ! D60 D(13,4,9,11) -88.4135 -DE/DX = 0.0 ! ! D61 D(14,4,9,2) 119.2194 -DE/DX = 0.0 ! ! D62 D(14,4,9,3) 178.628 -DE/DX = 0.0 ! ! D63 D(14,4,9,10) 87.1521 -DE/DX = 0.0 ! ! D64 D(14,4,9,11) -145.169 -DE/DX = 0.0 ! ! D65 D(1,4,14,7) -97.879 -DE/DX = 0.0 ! ! D66 D(1,4,14,8) -157.2878 -DE/DX = 0.0 ! ! D67 D(1,4,14,15) -65.8234 -DE/DX = 0.0 ! ! D68 D(1,4,14,16) 166.4972 -DE/DX = 0.0 ! ! D69 D(5,4,14,7) 140.427 -DE/DX = 0.0 ! ! D70 D(5,4,14,8) 81.0182 -DE/DX = 0.0 ! ! D71 D(5,4,14,15) 172.4827 -DE/DX = 0.0 ! ! D72 D(5,4,14,16) 44.8033 -DE/DX = 0.0 ! ! D73 D(9,4,14,7) -119.2082 -DE/DX = 0.0 ! ! D74 D(9,4,14,8) -178.6169 -DE/DX = 0.0 ! ! D75 D(9,4,14,15) -87.1525 -DE/DX = 0.0 ! ! D76 D(9,4,14,16) 145.1681 -DE/DX = 0.0 ! ! D77 D(13,4,14,7) -175.9632 -DE/DX = 0.0 ! ! D78 D(13,4,14,8) 124.628 -DE/DX = 0.0 ! ! D79 D(13,4,14,15) -143.9076 -DE/DX = 0.0 ! ! D80 D(13,4,14,16) 88.4131 -DE/DX = 0.0 ! ! D81 D(7,6,12,1) 87.154 -DE/DX = 0.0 ! ! D82 D(7,6,12,5) 143.9074 -DE/DX = 0.0 ! ! D83 D(7,6,12,9) 65.8149 -DE/DX = 0.0 ! ! D84 D(7,6,12,13) -172.4874 -DE/DX = 0.0 ! ! D85 D(8,6,12,1) -145.1667 -DE/DX = 0.0 ! ! D86 D(8,6,12,5) -88.4133 -DE/DX = 0.0 ! ! D87 D(8,6,12,9) -166.5057 -DE/DX = 0.0 ! ! D88 D(8,6,12,13) -44.8081 -DE/DX = 0.0 ! ! D89 D(15,6,12,1) 119.2112 -DE/DX = 0.0 ! ! D90 D(15,6,12,5) 175.9647 -DE/DX = 0.0 ! ! D91 D(15,6,12,9) 97.8722 -DE/DX = 0.0 ! ! D92 D(15,6,12,13) -140.4302 -DE/DX = 0.0 ! ! D93 D(16,6,12,1) 178.6229 -DE/DX = 0.0 ! ! D94 D(16,6,12,5) -124.6237 -DE/DX = 0.0 ! ! D95 D(16,6,12,9) 157.2839 -DE/DX = 0.0 ! ! D96 D(16,6,12,13) -81.0185 -DE/DX = 0.0 ! ! D97 D(2,9,12,5) -42.8056 -DE/DX = 0.0 ! ! D98 D(2,9,12,6) -2.7255 -DE/DX = 0.0 ! ! D99 D(2,9,12,13) -118.9496 -DE/DX = 0.0 ! ! D100 D(2,9,12,14) 39.6455 -DE/DX = 0.0 ! ! D101 D(3,9,12,5) 4.3809 -DE/DX = 0.0 ! ! D102 D(3,9,12,6) 44.4611 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) -71.763 -DE/DX = 0.0 ! ! D104 D(3,9,12,14) 86.8321 -DE/DX = 0.0 ! ! D105 D(10,9,12,5) -116.8932 -DE/DX = 0.0 ! ! D106 D(10,9,12,6) -76.813 -DE/DX = 0.0 ! ! D107 D(10,9,12,13) 166.9628 -DE/DX = 0.0 ! ! D108 D(10,9,12,14) -34.442 -DE/DX = 0.0 ! ! D109 D(11,9,12,5) 93.557 -DE/DX = 0.0 ! ! D110 D(11,9,12,6) 133.6372 -DE/DX = 0.0 ! ! D111 D(11,9,12,13) 17.413 -DE/DX = 0.0 ! ! D112 D(11,9,12,14) 176.0082 -DE/DX = 0.0 ! ! D113 D(1,12,14,7) 2.7356 -DE/DX = 0.0 ! ! D114 D(1,12,14,8) -44.451 -DE/DX = 0.0 ! ! D115 D(1,12,14,15) 76.8204 -DE/DX = 0.0 ! ! D116 D(1,12,14,16) -133.6306 -DE/DX = 0.0 ! ! D117 D(5,12,14,7) 42.8146 -DE/DX = 0.0 ! ! D118 D(5,12,14,8) -4.372 -DE/DX = 0.0 ! ! D119 D(5,12,14,15) 116.8993 -DE/DX = 0.0 ! ! D120 D(5,12,14,16) -93.5516 -DE/DX = 0.0 ! ! D121 D(9,12,14,7) -39.6381 -DE/DX = 0.0 ! ! D122 D(9,12,14,8) -86.8248 -DE/DX = 0.0 ! ! D123 D(9,12,14,15) 34.4466 -DE/DX = 0.0 ! ! D124 D(9,12,14,16) -176.0043 -DE/DX = 0.0 ! ! D125 D(13,12,14,7) 118.9568 -DE/DX = 0.0 ! ! D126 D(13,12,14,8) 71.7702 -DE/DX = 0.0 ! ! D127 D(13,12,14,15) -166.9585 -DE/DX = 0.0 ! ! D128 D(13,12,14,16) -17.4094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228062 -0.931199 -1.972867 2 1 0 1.302964 -1.999304 -2.059679 3 1 0 2.146165 -0.401672 -2.146128 4 6 0 0.022715 -0.321676 -2.262665 5 1 0 0.023247 0.748334 -2.379322 6 6 0 -1.184735 -0.930893 -1.981098 7 1 0 -1.259279 -1.998987 -2.068353 8 1 0 -2.101513 -0.401172 -2.160662 9 6 0 1.220670 -1.052811 0.163447 10 1 0 1.295176 -2.123943 0.128903 11 1 0 2.137454 -0.546901 0.402007 12 6 0 0.013235 -0.479429 0.512389 13 1 0 0.012648 0.570488 0.749703 14 6 0 -1.192029 -1.052324 0.155227 15 1 0 -1.266769 -2.123423 0.120241 16 1 0 -2.110198 -0.545999 0.387487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073933 1.808560 0.000000 4 C 1.381436 2.120066 2.128150 0.000000 5 H 2.106565 3.047845 2.425629 1.076350 0.000000 6 C 2.412811 2.708564 3.376715 1.381434 2.106563 7 H 2.708534 2.562258 3.762249 2.120056 3.047843 8 H 3.376724 3.762271 4.247703 2.128161 2.425651 9 C 2.139786 2.417626 2.571898 2.802798 3.338207 10 H 2.417556 2.192142 2.977610 3.253755 4.019822 11 H 2.571907 2.977541 2.552286 3.409300 3.726030 12 C 2.802927 3.254068 3.409275 2.779551 3.141576 13 H 3.338366 4.020121 3.725967 3.141722 3.134093 14 C 3.224949 3.468079 4.106473 2.802793 3.338144 15 H 3.467951 3.372089 4.443982 3.253813 4.019820 16 H 4.106536 4.444142 4.955469 3.409244 3.725872 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073932 1.808560 0.000000 9 C 3.224889 3.467900 4.106461 0.000000 10 H 3.467769 3.371763 4.443820 1.074275 0.000000 11 H 4.106529 4.443988 4.955538 1.073940 1.808612 12 C 2.802932 3.254010 3.409324 1.381459 2.120108 13 H 3.338434 4.020130 3.726127 2.106683 3.047988 14 C 2.139785 2.417644 2.571867 2.412713 2.708366 15 H 2.417536 2.192142 2.977493 2.708400 2.561959 16 H 2.571929 2.977648 2.552276 3.376646 3.762093 11 12 13 14 15 11 H 0.000000 12 C 2.128155 0.000000 13 H 2.425748 1.076403 0.000000 14 C 3.376657 1.381461 2.106696 0.000000 15 H 3.762120 2.120120 3.047997 1.074274 0.000000 16 H 4.247677 2.128145 2.425741 1.073939 1.808607 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 -1.070011 -1.206339 0.178266 2 1 0 -1.096318 -1.281118 1.249579 3 1 0 -1.276255 -2.123743 -0.340545 4 6 0 -1.389726 0.000115 -0.413861 5 1 0 -1.566932 0.000170 -1.475524 6 6 0 -1.069817 1.206472 0.178356 7 1 0 -1.096045 1.281140 1.249679 8 1 0 -1.275956 2.123960 -0.340346 9 6 0 1.069775 -1.206422 0.178423 10 1 0 1.095824 -1.280987 1.249790 11 1 0 1.276030 -2.123948 -0.340185 12 6 0 1.389824 -0.000115 -0.413877 13 1 0 1.567162 -0.000179 -1.475572 14 6 0 1.069968 1.206291 0.178331 15 1 0 1.096096 1.280972 1.249687 16 1 0 1.276321 2.123730 -0.340388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349810 3.7591202 2.3803334 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52289 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47661 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17072 0.26437 0.28741 0.30575 Alpha virt. eigenvalues -- 0.31835 0.34071 0.35698 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43030 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84105 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08307 1.09475 1.12986 1.16180 1.18654 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31745 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37356 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46675 1.47395 1.61232 1.78586 Alpha virt. eigenvalues -- 1.84859 1.86667 1.97394 2.11069 2.63471 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342206 0.395186 0.392460 0.439226 -0.043480 -0.105793 2 H 0.395186 0.477433 -0.023487 -0.054301 0.002374 0.000910 3 H 0.392460 -0.023487 0.468337 -0.044227 -0.002371 0.003247 4 C 0.439226 -0.054301 -0.044227 5.281978 0.407763 0.439227 5 H -0.043480 0.002374 -0.002371 0.407763 0.469766 -0.043480 6 C -0.105793 0.000910 0.003247 0.439227 -0.043480 5.342203 7 H 0.000910 0.001744 -0.000029 -0.054304 0.002374 0.395187 8 H 0.003247 -0.000029 -0.000059 -0.044225 -0.002371 0.392459 9 C 0.081167 -0.016290 -0.009498 -0.033011 0.000475 -0.020017 10 H -0.016296 -0.001577 0.000227 -0.000076 -0.000006 0.000333 11 H -0.009500 0.000226 -0.000081 0.000417 -0.000007 0.000120 12 C -0.033004 -0.000075 0.000417 -0.086051 -0.000293 -0.033004 13 H 0.000474 -0.000006 -0.000007 -0.000294 0.000041 0.000475 14 C -0.020016 0.000332 0.000120 -0.033011 0.000474 0.081168 15 H 0.000333 -0.000069 -0.000004 -0.000076 -0.000006 -0.016296 16 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009498 7 8 9 10 11 12 1 C 0.000910 0.003247 0.081167 -0.016296 -0.009500 -0.033004 2 H 0.001744 -0.000029 -0.016290 -0.001577 0.000226 -0.000075 3 H -0.000029 -0.000059 -0.009498 0.000227 -0.000081 0.000417 4 C -0.054304 -0.044225 -0.033011 -0.000076 0.000417 -0.086051 5 H 0.002374 -0.002371 0.000475 -0.000006 -0.000007 -0.000293 6 C 0.395187 0.392459 -0.020017 0.000333 0.000120 -0.033004 7 H 0.477437 -0.023486 0.000333 -0.000069 -0.000004 -0.000075 8 H -0.023486 0.468334 0.000121 -0.000004 -0.000001 0.000417 9 C 0.000333 0.000121 5.342199 0.395186 0.392454 0.439223 10 H -0.000069 -0.000004 0.395186 0.477432 -0.023483 -0.054296 11 H -0.000004 -0.000001 0.392454 -0.023483 0.468346 -0.044228 12 C -0.000075 0.000417 0.439223 -0.054296 -0.044228 5.282009 13 H -0.000006 -0.000007 -0.043468 0.002373 -0.002370 0.407760 14 C -0.016290 -0.009499 -0.105832 0.000909 0.003248 0.439224 15 H -0.001577 0.000227 0.000909 0.001744 -0.000029 -0.054293 16 H 0.000227 -0.000081 0.003248 -0.000029 -0.000059 -0.044230 13 14 15 16 1 C 0.000474 -0.020016 0.000333 0.000120 2 H -0.000006 0.000332 -0.000069 -0.000004 3 H -0.000007 0.000120 -0.000004 -0.000001 4 C -0.000294 -0.033011 -0.000076 0.000417 5 H 0.000041 0.000474 -0.000006 -0.000007 6 C 0.000475 0.081168 -0.016296 -0.009498 7 H -0.000006 -0.016290 -0.001577 0.000227 8 H -0.000007 -0.009499 0.000227 -0.000081 9 C -0.043468 -0.105832 0.000909 0.003248 10 H 0.002373 0.000909 0.001744 -0.000029 11 H -0.002370 0.003248 -0.000029 -0.000059 12 C 0.407760 0.439224 -0.054293 -0.044230 13 H 0.469751 -0.043466 0.002373 -0.002370 14 C -0.043466 5.342200 0.395186 0.392455 15 H 0.002373 0.395186 0.477427 -0.023484 16 H -0.002370 0.392455 -0.023484 0.468348 Mulliken atomic charges: 1 1 C -0.427241 2 H 0.217632 3 H 0.214955 4 C -0.219452 5 H 0.208752 6 C -0.427239 7 H 0.217629 8 H 0.214958 9 C -0.427199 10 H 0.217632 11 H 0.214949 12 C -0.219504 13 H 0.208746 14 C -0.427202 15 H 0.217636 16 H 0.214947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005346 4 C -0.010700 6 C 0.005348 9 C 0.005382 12 C -0.010757 14 C 0.005381 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7150 ZZ= -36.1433 XY= 0.0006 XZ= -0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9299 YY= 3.1791 ZZ= 2.7508 XY= 0.0006 XZ= -0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0001 ZZZ= 1.4132 XYY= -0.0004 XXY= 0.0000 XXZ= -2.2480 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4205 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1429 YYYY= -307.7780 ZZZZ= -89.1390 XXXY= 0.0044 XXXZ= -0.0040 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= -0.0016 ZZZY= 0.0001 XXYY= -116.4693 XXZZ= -75.9920 YYZZ= -68.2296 XXYZ= 0.0001 YYXZ= -0.0006 ZZXY= 0.0008 N-N= 2.288362203327D+02 E-N=-9.960181018038D+02 KE= 2.312137067666D+02 1|1|UNPC-LSWS-BC306|FTS|RHF|3-21G|C6H10|SE408|21-Mar-2011|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,1.2280622761,-0.9311990245,-1.9728670693|H,1.30296373,-1.999304 0978,-2.0596793534|H,2.1461654083,-0.4016723779,-2.1461279287|C,0.0227 145472,-0.3216756661,-2.2626648393|H,0.023247177,0.748334078,-2.379322 4559|C,-1.1847347234,-0.9308934162,-1.9810976346|H,-1.2592793227,-1.99 89871178,-2.0683531286|H,-2.1015131074,-0.4011723557,-2.1606620233|C,1 .220670344,-1.0528109876,0.163447351|H,1.2951756351,-2.1239425323,0.12 89028429|H,2.1374539578,-0.5469010817,0.4020074813|C,0.0132348218,-0.4 794290128,0.5123894505|H,0.0126477274,0.5704883193,0.7497028389|C,-1.1 920290362,-1.0523235653,0.155226586|H,-1.2667689897,-2.123423172,0.120 2410221|H,-2.1101983753,-0.5459994996,0.3874871906||Version=IA32W-G09R evB.01|State=1-A|HF=-231.6028025|RMSD=6.949e-009|RMSF=9.422e-006|Dipol e=0.0000006,-0.0622117,-0.0035853|Quadrupole=2.3635004,2.0243412,-4.38 78416,-0.0012915,0.0231583,0.3661852|PG=C01 [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 15:19:19 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Boat_NEW\Boat_OPT_FREQ\Boat_OPT_FREQ.chk Charge = 0 Multiplicity = 1 C,0,1.2280622761,-0.9311990245,-1.9728670693 H,0,1.30296373,-1.9993040978,-2.0596793534 H,0,2.1461654083,-0.4016723779,-2.1461279287 C,0,0.0227145472,-0.3216756661,-2.2626648393 H,0,0.023247177,0.748334078,-2.3793224559 C,0,-1.1847347234,-0.9308934162,-1.9810976346 H,0,-1.2592793227,-1.9989871178,-2.0683531286 H,0,-2.1015131074,-0.4011723557,-2.1606620233 C,0,1.220670344,-1.0528109876,0.163447351 H,0,1.2951756351,-2.1239425323,0.1289028429 H,0,2.1374539578,-0.5469010817,0.4020074813 C,0,0.0132348218,-0.4794290128,0.5123894505 H,0,0.0126477274,0.5704883193,0.7497028389 C,0,-1.1920290362,-1.0523235653,0.155226586 H,0,-1.2667689897,-2.123423172,0.1202410221 H,0,-2.1101983753,-0.5459994996,0.3874871906 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1398 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4176 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5719 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.8029 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4176 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.5719 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3814 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.8028 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.7796 calculate D2E/DX2 analytically ! ! R14 R(4,13) 3.1417 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.8028 calculate D2E/DX2 analytically ! ! R16 R(5,12) 3.1416 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.8029 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.1398 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4175 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5719 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.4176 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.5719 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.3815 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3815 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6838 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8546 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 65.0247 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 101.4513 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 105.1965 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 119.6385 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 111.0875 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 76.8805 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 115.7281 calculate D2E/DX2 analytically ! ! A10 A(4,1,10) 115.1055 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 115.8678 calculate D2E/DX2 analytically ! ! A12 A(10,1,11) 42.3646 calculate D2E/DX2 analytically ! ! A13 A(10,1,12) 47.2114 calculate D2E/DX2 analytically ! ! A14 A(11,1,12) 46.4038 calculate D2E/DX2 analytically ! ! A15 A(1,4,5) 117.4471 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 121.6886 calculate D2E/DX2 analytically ! ! A17 A(1,4,13) 85.8107 calculate D2E/DX2 analytically ! ! A18 A(1,4,14) 94.7132 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 117.4471 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 110.6665 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 79.7247 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 110.6625 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 94.7101 calculate D2E/DX2 analytically ! ! A24 A(6,4,13) 85.8138 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 41.0168 calculate D2E/DX2 analytically ! ! A26 A(9,4,14) 50.9874 calculate D2E/DX2 analytically ! ! A27 A(13,4,14) 41.017 calculate D2E/DX2 analytically ! ! A28 A(4,6,7) 118.8539 calculate D2E/DX2 analytically ! ! A29 A(4,6,8) 119.6397 calculate D2E/DX2 analytically ! ! A30 A(4,6,15) 115.1103 calculate D2E/DX2 analytically ! ! A31 A(4,6,16) 115.8632 calculate D2E/DX2 analytically ! ! A32 A(7,6,8) 114.6839 calculate D2E/DX2 analytically ! ! A33 A(7,6,12) 105.1925 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 65.0256 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 101.4568 calculate D2E/DX2 analytically ! ! A36 A(8,6,12) 115.7313 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 111.0805 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 76.8789 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 47.2118 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 46.4033 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 42.3644 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 42.3629 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 47.2117 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 65.0213 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 111.0776 calculate D2E/DX2 analytically ! ! A46 A(2,9,12) 115.1198 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 46.4052 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 101.4551 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 76.8809 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 115.8657 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 105.1831 calculate D2E/DX2 analytically ! ! A52 A(4,9,11) 115.7385 calculate D2E/DX2 analytically ! ! A53 A(10,9,11) 114.6855 calculate D2E/DX2 analytically ! ! A54 A(10,9,12) 118.8541 calculate D2E/DX2 analytically ! ! A55 A(11,9,12) 119.6364 calculate D2E/DX2 analytically ! ! A56 A(1,12,5) 41.0152 calculate D2E/DX2 analytically ! ! A57 A(1,12,6) 50.987 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 110.6666 calculate D2E/DX2 analytically ! ! A59 A(1,12,14) 94.7067 calculate D2E/DX2 analytically ! ! A60 A(5,12,6) 41.0152 calculate D2E/DX2 analytically ! ! A61 A(5,12,9) 85.8092 calculate D2E/DX2 analytically ! ! A62 A(5,12,13) 79.7316 calculate D2E/DX2 analytically ! ! A63 A(5,12,14) 85.8064 calculate D2E/DX2 analytically ! ! A64 A(6,12,9) 94.7037 calculate D2E/DX2 analytically ! ! A65 A(6,12,13) 110.671 calculate D2E/DX2 analytically ! ! A66 A(9,12,13) 117.4521 calculate D2E/DX2 analytically ! ! A67 A(9,12,14) 121.6765 calculate D2E/DX2 analytically ! ! A68 A(13,12,14) 117.4531 calculate D2E/DX2 analytically ! ! A69 A(4,14,7) 47.2115 calculate D2E/DX2 analytically ! ! A70 A(4,14,8) 46.4057 calculate D2E/DX2 analytically ! ! A71 A(4,14,15) 105.1872 calculate D2E/DX2 analytically ! ! A72 A(4,14,16) 115.7349 calculate D2E/DX2 analytically ! ! A73 A(7,14,8) 42.3632 calculate D2E/DX2 analytically ! ! A74 A(7,14,12) 115.1151 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 65.0204 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 111.084 calculate D2E/DX2 analytically ! ! A77 A(8,14,12) 115.8704 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 101.4496 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 76.882 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 118.855 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 119.6354 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 114.6853 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -166.9542 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.4489 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 116.908 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,14) 76.8275 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -17.403 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -175.9999 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) -93.5409 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,14) -133.6213 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) 118.9604 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) -39.6365 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) 42.8225 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,14) 2.7421 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,5) 71.7748 calculate D2E/DX2 analytically ! ! D14 D(11,1,4,6) -86.8221 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,13) -4.3631 calculate D2E/DX2 analytically ! ! D16 D(11,1,4,14) -44.4435 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,5) -143.9075 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,6) -87.1541 calculate D2E/DX2 analytically ! ! D19 D(2,1,12,13) 172.4783 calculate D2E/DX2 analytically ! ! D20 D(2,1,12,14) -65.823 calculate D2E/DX2 analytically ! ! D21 D(3,1,12,5) 88.4123 calculate D2E/DX2 analytically ! ! D22 D(3,1,12,6) 145.1657 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,13) 44.7981 calculate D2E/DX2 analytically ! ! D24 D(3,1,12,14) 166.4968 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,5) -175.9531 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,6) -119.1998 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,13) 140.4327 calculate D2E/DX2 analytically ! ! D28 D(10,1,12,14) -97.8686 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,5) 124.6349 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,6) -178.6117 calculate D2E/DX2 analytically ! ! D31 D(11,1,12,13) 81.0207 calculate D2E/DX2 analytically ! ! D32 D(11,1,12,14) -157.2805 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,7) -34.4445 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,8) 176.0033 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,15) 39.6439 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,16) 86.8295 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) 166.9587 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,8) 17.4064 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,15) -118.9529 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,16) -71.7674 calculate D2E/DX2 analytically ! ! D41 D(9,4,6,7) -76.8204 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,8) 133.6274 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,15) -2.7319 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,16) 44.4536 calculate D2E/DX2 analytically ! ! D45 D(13,4,6,7) -116.9018 calculate D2E/DX2 analytically ! ! D46 D(13,4,6,8) 93.546 calculate D2E/DX2 analytically ! ! D47 D(13,4,6,15) -42.8134 calculate D2E/DX2 analytically ! ! D48 D(13,4,6,16) 4.3722 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,2) -140.4238 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,3) -81.0152 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) -172.4912 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -44.8123 calculate D2E/DX2 analytically ! ! D53 D(6,4,9,2) 97.8825 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,3) 157.2911 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,10) 65.8152 calculate D2E/DX2 analytically ! ! D56 D(6,4,9,11) -166.5059 calculate D2E/DX2 analytically ! ! D57 D(13,4,9,2) 175.975 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,3) -124.6164 calculate D2E/DX2 analytically ! ! D59 D(13,4,9,10) 143.9076 calculate D2E/DX2 analytically ! ! D60 D(13,4,9,11) -88.4135 calculate D2E/DX2 analytically ! ! D61 D(14,4,9,2) 119.2194 calculate D2E/DX2 analytically ! ! D62 D(14,4,9,3) 178.628 calculate D2E/DX2 analytically ! ! D63 D(14,4,9,10) 87.1521 calculate D2E/DX2 analytically ! ! D64 D(14,4,9,11) -145.169 calculate D2E/DX2 analytically ! ! D65 D(1,4,14,7) -97.879 calculate D2E/DX2 analytically ! ! D66 D(1,4,14,8) -157.2878 calculate D2E/DX2 analytically ! ! D67 D(1,4,14,15) -65.8234 calculate D2E/DX2 analytically ! ! D68 D(1,4,14,16) 166.4972 calculate D2E/DX2 analytically ! ! D69 D(5,4,14,7) 140.427 calculate D2E/DX2 analytically ! ! D70 D(5,4,14,8) 81.0182 calculate D2E/DX2 analytically ! ! D71 D(5,4,14,15) 172.4827 calculate D2E/DX2 analytically ! ! D72 D(5,4,14,16) 44.8033 calculate D2E/DX2 analytically ! ! D73 D(9,4,14,7) -119.2082 calculate D2E/DX2 analytically ! ! D74 D(9,4,14,8) -178.6169 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,15) -87.1525 calculate D2E/DX2 analytically ! ! D76 D(9,4,14,16) 145.1681 calculate D2E/DX2 analytically ! ! D77 D(13,4,14,7) -175.9632 calculate D2E/DX2 analytically ! ! D78 D(13,4,14,8) 124.628 calculate D2E/DX2 analytically ! ! D79 D(13,4,14,15) -143.9076 calculate D2E/DX2 analytically ! ! D80 D(13,4,14,16) 88.4131 calculate D2E/DX2 analytically ! ! D81 D(7,6,12,1) 87.154 calculate D2E/DX2 analytically ! ! D82 D(7,6,12,5) 143.9074 calculate D2E/DX2 analytically ! ! D83 D(7,6,12,9) 65.8149 calculate D2E/DX2 analytically ! ! D84 D(7,6,12,13) -172.4874 calculate D2E/DX2 analytically ! ! D85 D(8,6,12,1) -145.1667 calculate D2E/DX2 analytically ! ! D86 D(8,6,12,5) -88.4133 calculate D2E/DX2 analytically ! ! D87 D(8,6,12,9) -166.5057 calculate D2E/DX2 analytically ! ! D88 D(8,6,12,13) -44.8081 calculate D2E/DX2 analytically ! ! D89 D(15,6,12,1) 119.2112 calculate D2E/DX2 analytically ! ! D90 D(15,6,12,5) 175.9647 calculate D2E/DX2 analytically ! ! D91 D(15,6,12,9) 97.8722 calculate D2E/DX2 analytically ! ! D92 D(15,6,12,13) -140.4302 calculate D2E/DX2 analytically ! ! D93 D(16,6,12,1) 178.6229 calculate D2E/DX2 analytically ! ! D94 D(16,6,12,5) -124.6237 calculate D2E/DX2 analytically ! ! D95 D(16,6,12,9) 157.2839 calculate D2E/DX2 analytically ! ! D96 D(16,6,12,13) -81.0185 calculate D2E/DX2 analytically ! ! D97 D(2,9,12,5) -42.8056 calculate D2E/DX2 analytically ! ! D98 D(2,9,12,6) -2.7255 calculate D2E/DX2 analytically ! ! D99 D(2,9,12,13) -118.9496 calculate D2E/DX2 analytically ! ! D100 D(2,9,12,14) 39.6455 calculate D2E/DX2 analytically ! ! D101 D(3,9,12,5) 4.3809 calculate D2E/DX2 analytically ! ! D102 D(3,9,12,6) 44.4611 calculate D2E/DX2 analytically ! ! D103 D(3,9,12,13) -71.763 calculate D2E/DX2 analytically ! ! D104 D(3,9,12,14) 86.8321 calculate D2E/DX2 analytically ! ! D105 D(10,9,12,5) -116.8932 calculate D2E/DX2 analytically ! ! D106 D(10,9,12,6) -76.813 calculate D2E/DX2 analytically ! ! D107 D(10,9,12,13) 166.9628 calculate D2E/DX2 analytically ! ! D108 D(10,9,12,14) -34.442 calculate D2E/DX2 analytically ! ! D109 D(11,9,12,5) 93.557 calculate D2E/DX2 analytically ! ! D110 D(11,9,12,6) 133.6372 calculate D2E/DX2 analytically ! ! D111 D(11,9,12,13) 17.413 calculate D2E/DX2 analytically ! ! D112 D(11,9,12,14) 176.0082 calculate D2E/DX2 analytically ! ! D113 D(1,12,14,7) 2.7356 calculate D2E/DX2 analytically ! ! D114 D(1,12,14,8) -44.451 calculate D2E/DX2 analytically ! ! D115 D(1,12,14,15) 76.8204 calculate D2E/DX2 analytically ! ! D116 D(1,12,14,16) -133.6306 calculate D2E/DX2 analytically ! ! D117 D(5,12,14,7) 42.8146 calculate D2E/DX2 analytically ! ! D118 D(5,12,14,8) -4.372 calculate D2E/DX2 analytically ! ! D119 D(5,12,14,15) 116.8993 calculate D2E/DX2 analytically ! ! D120 D(5,12,14,16) -93.5516 calculate D2E/DX2 analytically ! ! D121 D(9,12,14,7) -39.6381 calculate D2E/DX2 analytically ! ! D122 D(9,12,14,8) -86.8248 calculate D2E/DX2 analytically ! ! D123 D(9,12,14,15) 34.4466 calculate D2E/DX2 analytically ! ! D124 D(9,12,14,16) -176.0043 calculate D2E/DX2 analytically ! ! D125 D(13,12,14,7) 118.9568 calculate D2E/DX2 analytically ! ! D126 D(13,12,14,8) 71.7702 calculate D2E/DX2 analytically ! ! D127 D(13,12,14,15) -166.9585 calculate D2E/DX2 analytically ! ! D128 D(13,12,14,16) -17.4094 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228062 -0.931199 -1.972867 2 1 0 1.302964 -1.999304 -2.059679 3 1 0 2.146165 -0.401672 -2.146128 4 6 0 0.022715 -0.321676 -2.262665 5 1 0 0.023247 0.748334 -2.379322 6 6 0 -1.184735 -0.930893 -1.981098 7 1 0 -1.259279 -1.998987 -2.068353 8 1 0 -2.101513 -0.401172 -2.160662 9 6 0 1.220670 -1.052811 0.163447 10 1 0 1.295176 -2.123943 0.128903 11 1 0 2.137454 -0.546901 0.402007 12 6 0 0.013235 -0.479429 0.512389 13 1 0 0.012648 0.570488 0.749703 14 6 0 -1.192029 -1.052324 0.155227 15 1 0 -1.266769 -2.123423 0.120241 16 1 0 -2.110198 -0.545999 0.387487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.073933 1.808560 0.000000 4 C 1.381436 2.120066 2.128150 0.000000 5 H 2.106565 3.047845 2.425629 1.076350 0.000000 6 C 2.412811 2.708564 3.376715 1.381434 2.106563 7 H 2.708534 2.562258 3.762249 2.120056 3.047843 8 H 3.376724 3.762271 4.247703 2.128161 2.425651 9 C 2.139786 2.417626 2.571898 2.802798 3.338207 10 H 2.417556 2.192142 2.977610 3.253755 4.019822 11 H 2.571907 2.977541 2.552286 3.409300 3.726030 12 C 2.802927 3.254068 3.409275 2.779551 3.141576 13 H 3.338366 4.020121 3.725967 3.141722 3.134093 14 C 3.224949 3.468079 4.106473 2.802793 3.338144 15 H 3.467951 3.372089 4.443982 3.253813 4.019820 16 H 4.106536 4.444142 4.955469 3.409244 3.725872 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073932 1.808560 0.000000 9 C 3.224889 3.467900 4.106461 0.000000 10 H 3.467769 3.371763 4.443820 1.074275 0.000000 11 H 4.106529 4.443988 4.955538 1.073940 1.808612 12 C 2.802932 3.254010 3.409324 1.381459 2.120108 13 H 3.338434 4.020130 3.726127 2.106683 3.047988 14 C 2.139785 2.417644 2.571867 2.412713 2.708366 15 H 2.417536 2.192142 2.977493 2.708400 2.561959 16 H 2.571929 2.977648 2.552276 3.376646 3.762093 11 12 13 14 15 11 H 0.000000 12 C 2.128155 0.000000 13 H 2.425748 1.076403 0.000000 14 C 3.376657 1.381461 2.106696 0.000000 15 H 3.762120 2.120120 3.047997 1.074274 0.000000 16 H 4.247677 2.128145 2.425741 1.073939 1.808607 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 -1.070011 -1.206339 0.178266 2 1 0 -1.096318 -1.281118 1.249579 3 1 0 -1.276255 -2.123743 -0.340545 4 6 0 -1.389726 0.000115 -0.413861 5 1 0 -1.566932 0.000170 -1.475524 6 6 0 -1.069817 1.206472 0.178356 7 1 0 -1.096045 1.281140 1.249679 8 1 0 -1.275956 2.123960 -0.340346 9 6 0 1.069775 -1.206422 0.178423 10 1 0 1.095824 -1.280987 1.249790 11 1 0 1.276030 -2.123948 -0.340185 12 6 0 1.389824 -0.000115 -0.413877 13 1 0 1.567162 -0.000179 -1.475572 14 6 0 1.069968 1.206291 0.178331 15 1 0 1.096096 1.280972 1.249687 16 1 0 1.276321 2.123730 -0.340388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349810 3.7591202 2.3803334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8362203327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Boat_NEW\Boat_OPT_FREQ\Boat_OPT_FREQ.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602802476 A.U. after 1 cycles Convg = 0.8746D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.90D-14 4.60D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.37D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.58D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.10D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52289 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47661 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17072 0.26437 0.28741 0.30575 Alpha virt. eigenvalues -- 0.31835 0.34071 0.35698 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43030 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84105 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98631 1.00487 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08307 1.09475 1.12986 1.16180 1.18654 Alpha virt. eigenvalues -- 1.25690 1.25783 1.31745 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37356 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46675 1.47395 1.61232 1.78586 Alpha virt. eigenvalues -- 1.84859 1.86667 1.97394 2.11069 2.63471 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342206 0.395186 0.392460 0.439226 -0.043480 -0.105793 2 H 0.395186 0.477433 -0.023487 -0.054301 0.002374 0.000910 3 H 0.392460 -0.023487 0.468337 -0.044227 -0.002371 0.003247 4 C 0.439226 -0.054301 -0.044227 5.281978 0.407763 0.439227 5 H -0.043480 0.002374 -0.002371 0.407763 0.469766 -0.043480 6 C -0.105793 0.000910 0.003247 0.439227 -0.043480 5.342203 7 H 0.000910 0.001744 -0.000029 -0.054304 0.002374 0.395187 8 H 0.003247 -0.000029 -0.000059 -0.044225 -0.002371 0.392459 9 C 0.081167 -0.016290 -0.009498 -0.033011 0.000475 -0.020017 10 H -0.016296 -0.001577 0.000227 -0.000076 -0.000006 0.000333 11 H -0.009500 0.000226 -0.000081 0.000417 -0.000007 0.000120 12 C -0.033004 -0.000075 0.000417 -0.086051 -0.000293 -0.033004 13 H 0.000474 -0.000006 -0.000007 -0.000294 0.000041 0.000475 14 C -0.020016 0.000332 0.000120 -0.033011 0.000474 0.081168 15 H 0.000333 -0.000069 -0.000004 -0.000076 -0.000006 -0.016296 16 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009498 7 8 9 10 11 12 1 C 0.000910 0.003247 0.081167 -0.016296 -0.009500 -0.033004 2 H 0.001744 -0.000029 -0.016290 -0.001577 0.000226 -0.000075 3 H -0.000029 -0.000059 -0.009498 0.000227 -0.000081 0.000417 4 C -0.054304 -0.044225 -0.033011 -0.000076 0.000417 -0.086051 5 H 0.002374 -0.002371 0.000475 -0.000006 -0.000007 -0.000293 6 C 0.395187 0.392459 -0.020017 0.000333 0.000120 -0.033004 7 H 0.477438 -0.023486 0.000333 -0.000069 -0.000004 -0.000075 8 H -0.023486 0.468334 0.000121 -0.000004 -0.000001 0.000417 9 C 0.000333 0.000121 5.342199 0.395186 0.392454 0.439223 10 H -0.000069 -0.000004 0.395186 0.477432 -0.023483 -0.054296 11 H -0.000004 -0.000001 0.392454 -0.023483 0.468346 -0.044228 12 C -0.000075 0.000417 0.439223 -0.054296 -0.044228 5.282009 13 H -0.000006 -0.000007 -0.043468 0.002373 -0.002370 0.407760 14 C -0.016290 -0.009499 -0.105832 0.000909 0.003248 0.439224 15 H -0.001577 0.000227 0.000909 0.001744 -0.000029 -0.054293 16 H 0.000227 -0.000081 0.003248 -0.000029 -0.000059 -0.044230 13 14 15 16 1 C 0.000474 -0.020016 0.000333 0.000120 2 H -0.000006 0.000332 -0.000069 -0.000004 3 H -0.000007 0.000120 -0.000004 -0.000001 4 C -0.000294 -0.033011 -0.000076 0.000417 5 H 0.000041 0.000474 -0.000006 -0.000007 6 C 0.000475 0.081168 -0.016296 -0.009498 7 H -0.000006 -0.016290 -0.001577 0.000227 8 H -0.000007 -0.009499 0.000227 -0.000081 9 C -0.043468 -0.105832 0.000909 0.003248 10 H 0.002373 0.000909 0.001744 -0.000029 11 H -0.002370 0.003248 -0.000029 -0.000059 12 C 0.407760 0.439224 -0.054293 -0.044230 13 H 0.469751 -0.043466 0.002373 -0.002370 14 C -0.043466 5.342200 0.395186 0.392455 15 H 0.002373 0.395186 0.477427 -0.023484 16 H -0.002370 0.392455 -0.023484 0.468348 Mulliken atomic charges: 1 1 C -0.427241 2 H 0.217632 3 H 0.214955 4 C -0.219452 5 H 0.208752 6 C -0.427239 7 H 0.217629 8 H 0.214958 9 C -0.427199 10 H 0.217632 11 H 0.214949 12 C -0.219504 13 H 0.208746 14 C -0.427202 15 H 0.217636 16 H 0.214947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005346 4 C -0.010700 6 C 0.005348 9 C 0.005382 12 C -0.010757 14 C 0.005381 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064361 2 H 0.003693 3 H 0.004936 4 C -0.168913 5 H 0.022889 6 C 0.064371 7 H 0.003689 8 H 0.004942 9 C 0.064455 10 H 0.003687 11 H 0.004923 12 C -0.168990 13 H 0.022907 14 C 0.064443 15 H 0.003691 16 H 0.004918 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072989 2 H 0.000000 3 H 0.000000 4 C -0.146024 5 H 0.000000 6 C 0.073001 7 H 0.000000 8 H 0.000000 9 C 0.073065 10 H 0.000000 11 H 0.000000 12 C -0.146083 13 H 0.000000 14 C 0.073052 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7150 ZZ= -36.1433 XY= 0.0006 XZ= -0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9299 YY= 3.1791 ZZ= 2.7508 XY= 0.0006 XZ= -0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= 0.0001 ZZZ= 1.4132 XYY= -0.0004 XXY= 0.0000 XXZ= -2.2480 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4205 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1429 YYYY= -307.7780 ZZZZ= -89.1390 XXXY= 0.0044 XXXZ= -0.0040 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= -0.0016 ZZZY= 0.0001 XXYY= -116.4693 XXZZ= -75.9920 YYZZ= -68.2296 XXYZ= 0.0001 YYXZ= -0.0006 ZZXY= 0.0008 N-N= 2.288362203327D+02 E-N=-9.960181017935D+02 KE= 2.312137067634D+02 Exact polarizability: 63.740 0.001 74.233 -0.002 0.000 50.335 Approx polarizability: 59.556 0.002 74.151 -0.002 0.000 47.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0348 -2.8558 -1.4816 -0.0007 -0.0004 -0.0002 Low frequencies --- 1.8268 155.2557 382.0978 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -840.0348 155.2557 382.0978 Red. masses -- 8.4530 2.2248 5.3915 Frc consts -- 3.5144 0.0316 0.4638 IR Inten -- 1.6239 0.0000 0.0609 Raman Activ -- 27.0028 0.1937 42.0049 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 3 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 4 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 5 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 7 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 8 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 9 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 13 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 14 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2686 441.9149 459.2953 Red. masses -- 4.5466 2.1413 2.1540 Frc consts -- 0.4185 0.2464 0.2677 IR Inten -- 0.0000 12.2507 0.0040 Raman Activ -- 21.0756 18.1534 1.7805 Depolar (P) -- 0.7500 0.7500 0.1196 Depolar (U) -- 0.8571 0.8571 0.2136 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.17 0.22 0.06 3 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.15 4 6 0.00 0.14 0.00 0.16 0.00 -0.01 0.13 0.00 -0.12 5 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.46 0.00 -0.18 6 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 7 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.17 -0.22 0.06 8 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.15 9 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.04 0.05 10 1 0.22 -0.17 0.04 -0.23 -0.06 -0.09 0.18 0.19 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.13 12 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.11 13 1 0.00 -0.17 0.00 0.53 0.00 0.07 -0.48 0.00 -0.17 14 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 15 1 -0.22 -0.17 -0.04 -0.23 0.06 -0.09 0.18 -0.19 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.13 7 8 9 A A A Frequencies -- 459.7730 494.2387 858.5322 Red. masses -- 1.7182 1.8146 1.4369 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7407 0.0413 0.1268 Raman Activ -- 0.6584 8.2052 5.1444 Depolar (P) -- 0.7468 0.1993 0.7299 Depolar (U) -- 0.8550 0.3324 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.04 -0.01 2 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 3 1 0.03 0.04 -0.27 -0.01 -0.03 0.25 -0.38 -0.03 0.13 4 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 5 1 0.14 0.00 0.09 -0.31 0.00 -0.04 -0.23 0.00 0.07 6 6 -0.02 0.09 -0.03 0.05 -0.08 0.02 0.00 0.04 -0.01 7 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 8 1 0.03 -0.04 -0.27 -0.01 0.03 0.25 -0.38 0.03 0.13 9 6 -0.01 0.09 0.03 -0.05 0.09 0.02 0.00 -0.03 -0.01 10 1 -0.08 0.37 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 6 0.02 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 0.12 0.00 -0.10 0.32 0.00 -0.04 0.23 0.00 0.07 14 6 -0.01 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 15 1 -0.08 -0.37 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.5378 872.1150 886.1440 Red. masses -- 1.2604 1.4579 1.0881 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.8807 71.9033 7.4235 Raman Activ -- 1.1312 6.2452 0.6277 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.03 0.03 0.02 -0.01 0.02 0.03 2 1 -0.37 -0.12 0.03 -0.12 -0.02 0.02 -0.18 -0.18 0.01 3 1 -0.29 0.06 -0.04 0.38 -0.01 -0.04 0.37 0.07 -0.20 4 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.06 0.00 0.38 0.00 -0.09 0.00 -0.09 0.00 6 6 0.04 -0.03 -0.03 0.03 -0.03 0.02 0.01 0.02 -0.03 7 1 0.37 -0.12 -0.03 -0.12 0.02 0.02 0.18 -0.18 -0.01 8 1 0.29 0.06 0.04 0.38 0.01 -0.04 -0.37 0.07 0.20 9 6 0.04 -0.03 0.03 0.03 -0.03 -0.02 0.01 0.02 0.03 10 1 0.37 -0.12 0.03 -0.12 0.02 -0.02 0.18 -0.18 0.02 11 1 0.29 0.06 -0.04 0.38 0.01 0.04 -0.37 0.07 -0.20 12 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.06 0.00 0.39 0.00 0.09 0.00 -0.09 0.00 14 6 -0.04 -0.03 -0.03 0.03 0.03 -0.02 -0.01 0.02 -0.03 15 1 -0.37 -0.12 -0.03 -0.12 -0.02 -0.02 -0.18 -0.18 -0.01 16 1 -0.29 0.06 0.04 0.38 -0.01 0.04 0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.3223 1085.2987 1105.8515 Red. masses -- 1.2297 1.0422 1.8283 Frc consts -- 0.6977 0.7233 1.3173 IR Inten -- 0.0000 0.0000 2.6486 Raman Activ -- 0.7777 3.8321 7.1620 Depolar (P) -- 0.7500 0.7500 0.0472 Depolar (U) -- 0.8571 0.8571 0.0901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 2 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 3 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 5 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 6 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 7 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 8 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 9 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 10 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 13 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 14 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 15 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3724 1131.1551 1160.7744 Red. masses -- 1.0766 1.9134 1.2596 Frc consts -- 0.7948 1.4424 1.0000 IR Inten -- 0.2042 26.4433 0.1550 Raman Activ -- 0.0001 0.1136 19.2833 Depolar (P) -- 0.7500 0.7500 0.3205 Depolar (U) -- 0.8571 0.8571 0.4855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 2 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 3 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 4 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 5 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 6 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 7 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 8 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 9 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 10 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.35 -0.20 0.10 12 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 13 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 14 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 15 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.35 0.20 0.10 19 20 21 A A A Frequencies -- 1162.6130 1188.2653 1198.2731 Red. masses -- 1.2210 1.2186 1.2364 Frc consts -- 0.9724 1.0138 1.0460 IR Inten -- 31.5291 0.0000 0.0000 Raman Activ -- 2.9789 5.4059 6.9375 Depolar (P) -- 0.7499 0.1488 0.7500 Depolar (U) -- 0.8570 0.2591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 2 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 3 1 0.35 -0.07 -0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 4 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 5 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 6 6 -0.03 0.02 0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 8 1 0.35 0.07 -0.02 0.03 0.05 0.02 0.33 0.05 -0.04 9 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 10 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 11 1 0.35 0.07 0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 12 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 13 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 0.02 0.00 14 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 15 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 0.36 -0.02 0.00 16 1 0.35 -0.07 0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.5942 1396.5900 1403.1124 Red. masses -- 1.2706 1.4486 2.0927 Frc consts -- 1.1117 1.6648 2.4274 IR Inten -- 20.3773 3.5400 2.1021 Raman Activ -- 3.2432 7.0445 2.6180 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 2 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 3 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 5 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 8 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 9 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 13 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 14 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6813 1423.6185 1583.0422 Red. masses -- 1.8754 1.3468 1.3351 Frc consts -- 2.2207 1.6082 1.9714 IR Inten -- 0.1059 0.0000 10.4113 Raman Activ -- 9.9342 8.8418 0.0175 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 1 -0.20 0.39 -0.06 0.03 -0.19 0.05 -0.01 -0.15 -0.03 3 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 4 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 6 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 7 1 -0.20 -0.39 -0.06 -0.03 -0.19 -0.05 0.01 -0.15 0.03 8 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 9 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 10 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7798 1671.4603 1687.1100 Red. masses -- 1.1983 1.2691 1.5068 Frc consts -- 1.8068 2.0890 2.5270 IR Inten -- 0.0000 0.5782 0.0557 Raman Activ -- 9.3238 3.5421 23.4299 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 2 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.09 -0.34 -0.05 3 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.08 0.27 4 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 5 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 6 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 7 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.09 -0.34 0.05 8 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.08 -0.27 9 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 10 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.09 -0.34 -0.05 11 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.08 0.27 12 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 13 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 14 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.07 0.02 15 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.09 -0.34 0.05 16 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.27 31 32 33 A A A Frequencies -- 1687.1818 1747.5926 3301.9481 Red. masses -- 1.2401 2.8548 1.0709 Frc consts -- 2.0798 5.1369 6.8794 IR Inten -- 8.4638 0.0000 0.4216 Raman Activ -- 10.5364 22.1778 20.7126 Depolar (P) -- 0.7500 0.7500 0.7497 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 2 1 0.07 0.32 0.06 -0.01 -0.30 -0.08 0.00 -0.01 0.19 3 1 -0.01 0.16 -0.33 -0.01 0.00 0.20 -0.05 -0.21 -0.13 4 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.04 5 1 0.00 0.00 -0.04 0.00 0.38 0.00 0.09 0.00 0.51 6 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 7 1 0.06 -0.32 0.06 0.01 -0.30 0.08 0.00 0.01 0.18 8 1 -0.01 -0.16 -0.33 0.01 0.00 -0.20 -0.04 0.21 -0.12 9 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 10 1 -0.07 0.32 0.06 -0.01 0.30 0.08 0.00 0.01 -0.19 11 1 0.01 0.16 -0.33 -0.01 0.00 -0.20 -0.05 0.22 0.13 12 6 0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 0.05 13 1 0.00 0.00 -0.04 0.00 -0.38 0.00 0.10 0.00 -0.56 14 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 15 1 -0.06 -0.32 0.06 0.01 0.30 -0.08 0.00 -0.01 -0.19 16 1 0.01 -0.16 -0.33 0.01 0.00 0.20 -0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.7681 3307.2518 3308.8839 Red. masses -- 1.0590 1.0815 1.0755 Frc consts -- 6.8059 6.9694 6.9380 IR Inten -- 0.0016 27.4127 31.0962 Raman Activ -- 26.9486 77.1549 2.5841 Depolar (P) -- 0.7500 0.7004 0.7497 Depolar (U) -- 0.8571 0.8238 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 1 0.00 0.02 -0.39 0.00 0.00 0.09 0.00 0.02 -0.34 3 1 0.05 0.26 0.16 -0.04 -0.17 -0.10 0.03 0.15 0.09 4 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 5 1 0.00 0.00 0.00 0.11 0.00 0.63 0.08 0.00 0.46 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.00 0.02 0.39 0.00 0.00 0.09 0.00 -0.02 -0.34 8 1 -0.05 0.26 -0.16 -0.04 0.17 -0.10 0.03 -0.15 0.09 9 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 10 1 0.00 -0.02 0.39 0.00 0.00 0.03 0.00 -0.02 0.36 11 1 0.05 -0.26 -0.16 0.03 -0.13 -0.08 0.04 -0.18 -0.11 12 6 0.00 -0.01 0.00 0.01 0.00 -0.06 -0.01 0.00 0.03 13 1 0.00 0.00 0.00 -0.11 0.00 0.65 0.06 0.00 -0.36 14 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 15 1 0.00 -0.02 -0.40 0.00 0.00 0.03 0.00 0.02 0.36 16 1 -0.05 -0.26 0.16 0.03 0.13 -0.08 0.04 0.18 -0.11 37 38 39 A A A Frequencies -- 3317.4206 3324.5512 3379.7100 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8453 6.9314 7.5041 IR Inten -- 30.9203 1.1235 0.0006 Raman Activ -- 0.2660 361.8036 23.5269 Depolar (P) -- 0.7494 0.0786 0.7500 Depolar (U) -- 0.8568 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 1 0.00 -0.02 0.37 0.00 0.02 -0.36 0.00 0.03 -0.30 3 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 0.23 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 7 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.30 8 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 9 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.31 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 14 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8096 3396.7506 3403.5737 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5207 7.5727 7.6026 IR Inten -- 1.5883 12.5832 40.0918 Raman Activ -- 36.0590 92.0944 97.8282 Depolar (P) -- 0.7500 0.7500 0.6029 Depolar (U) -- 0.8571 0.8571 0.7522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 3 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 6 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 7 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 8 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 9 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 10 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 15 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96004 480.09670 758.18842 X 1.00000 0.00003 0.00000 Y -0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18041 0.11424 Rotational constants (GHZ): 4.53498 3.75912 2.38033 1 imaginary frequencies ignored. Zero-point vibrational energy 398748.4 (Joules/Mol) 95.30316 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.38 549.75 568.70 635.82 660.82 (Kelvin) 661.51 711.10 1235.23 1245.31 1254.78 1274.96 1411.90 1561.50 1591.07 1610.53 1627.48 1670.09 1672.74 1709.65 1724.05 1753.28 2009.38 2018.76 2039.72 2048.27 2277.64 2301.72 2404.86 2427.37 2427.48 2514.39 4750.76 4751.94 4758.39 4760.74 4773.02 4783.28 4862.64 4868.54 4887.16 4896.98 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.597 8.940 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257165D-56 -56.589788 -130.302803 Total V=0 0.185280D+14 13.267829 30.550304 Vib (Bot) 0.645796D-69 -69.189905 -159.315643 Vib (Bot) 1 0.130402D+01 0.115284 0.265451 Vib (Bot) 2 0.472497D+00 -0.325601 -0.749724 Vib (Bot) 3 0.452481D+00 -0.344400 -0.793010 Vib (Bot) 4 0.390590D+00 -0.408279 -0.940098 Vib (Bot) 5 0.370540D+00 -0.431165 -0.992794 Vib (Bot) 6 0.370009D+00 -0.431788 -0.994229 Vib (Bot) 7 0.334234D+00 -0.475949 -1.095913 Vib (V=0) 0.465278D+01 0.667712 1.537464 Vib (V=0) 1 0.189659D+01 0.277974 0.640058 Vib (V=0) 2 0.118793D+01 0.074792 0.172216 Vib (V=0) 3 0.117434D+01 0.069795 0.160709 Vib (V=0) 4 0.113448D+01 0.054795 0.126171 Vib (V=0) 5 0.112233D+01 0.050122 0.115411 Vib (V=0) 6 0.112202D+01 0.050000 0.115129 Vib (V=0) 7 0.110143D+01 0.041955 0.096605 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136245D+06 5.134319 11.822207 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005917 -0.000008770 -0.000005154 2 1 -0.000002330 -0.000006578 0.000002355 3 1 0.000000224 0.000002743 -0.000005641 4 6 -0.000000414 0.000015031 -0.000012113 5 1 -0.000000037 0.000017385 0.000000031 6 6 -0.000006603 -0.000008174 -0.000005095 7 1 0.000001535 -0.000007024 0.000001801 8 1 0.000000504 0.000003703 -0.000006065 9 6 0.000012782 -0.000003871 0.000019886 10 1 -0.000004487 0.000021119 0.000006154 11 1 0.000000688 -0.000005109 -0.000001194 12 6 0.000001191 -0.000006704 -0.000014702 13 1 -0.000001202 -0.000026639 -0.000004312 14 6 -0.000011075 -0.000002644 0.000018991 15 1 0.000005902 0.000020537 0.000005883 16 1 -0.000002595 -0.000005004 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026639 RMS 0.000009422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014450 RMS 0.000002748 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02753 0.00118 0.00412 0.00501 0.00648 Eigenvalues --- 0.00659 0.01028 0.01034 0.01315 0.01343 Eigenvalues --- 0.01399 0.01465 0.01555 0.01559 0.01605 Eigenvalues --- 0.01609 0.01652 0.01668 0.02173 0.02899 Eigenvalues --- 0.03747 0.03969 0.04230 0.04432 0.04482 Eigenvalues --- 0.05072 0.05510 0.07346 0.21802 0.24938 Eigenvalues --- 0.25422 0.25998 0.26017 0.26288 0.26865 Eigenvalues --- 0.26937 0.27122 0.31335 0.32002 0.32807 Eigenvalues --- 0.34601 0.38198 Eigenvectors required to have negative eigenvalues: R4 R20 R9 R22 R24 1 0.29625 -0.29625 0.19499 -0.19498 -0.19498 R6 D4 D115 D41 D106 1 0.19497 -0.12935 0.12934 -0.12934 0.12933 Angle between quadratic step and forces= 67.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006556 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.61054 0.00001 0.00000 0.00002 0.00002 2.61055 R4 4.04361 0.00000 0.00000 0.00037 0.00037 4.04398 R5 4.56852 0.00000 0.00000 0.00031 0.00031 4.56883 R6 4.86020 0.00000 0.00000 0.00035 0.00035 4.86055 R7 5.29677 0.00000 0.00000 0.00009 0.00009 5.29686 R8 4.56865 0.00000 0.00000 0.00018 0.00018 4.56883 R9 4.86018 0.00000 0.00000 0.00037 0.00037 4.86055 R10 2.03401 0.00001 0.00000 0.00004 0.00004 2.03404 R11 2.61053 0.00001 0.00000 0.00002 0.00002 2.61055 R12 5.29652 0.00001 0.00000 0.00034 0.00034 5.29686 R13 5.25259 0.00000 0.00000 0.00009 0.00009 5.25268 R14 5.93699 -0.00001 0.00000 -0.00006 -0.00006 5.93694 R15 5.29651 0.00001 0.00000 0.00035 0.00035 5.29686 R16 5.93672 0.00001 0.00000 0.00022 0.00022 5.93694 R17 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R18 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R19 5.29677 0.00000 0.00000 0.00008 0.00008 5.29686 R20 4.04361 0.00000 0.00000 0.00037 0.00037 4.04398 R21 4.56848 0.00000 0.00000 0.00035 0.00035 4.56883 R22 4.86024 0.00000 0.00000 0.00031 0.00031 4.86055 R23 4.56868 0.00000 0.00000 0.00015 0.00015 4.56883 R24 4.86012 0.00000 0.00000 0.00043 0.00043 4.86055 R25 2.03009 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R26 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R27 2.61058 0.00000 0.00000 -0.00003 -0.00003 2.61055 R28 2.03411 -0.00001 0.00000 -0.00006 -0.00006 2.03404 R29 2.61058 0.00000 0.00000 -0.00003 -0.00003 2.61055 R30 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R31 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A2 2.07440 0.00000 0.00000 -0.00002 -0.00002 2.07439 A3 1.13489 0.00000 0.00000 -0.00004 -0.00004 1.13485 A4 1.77066 0.00000 0.00000 -0.00001 -0.00001 1.77065 A5 1.83603 0.00000 0.00000 -0.00018 -0.00018 1.83585 A6 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A7 1.93884 0.00000 0.00000 -0.00008 -0.00008 1.93877 A8 1.34182 0.00000 0.00000 0.00005 0.00005 1.34187 A9 2.01984 0.00000 0.00000 0.00010 0.00010 2.01994 A10 2.00897 0.00000 0.00000 0.00005 0.00005 2.00902 A11 2.02227 0.00000 0.00000 -0.00008 -0.00008 2.02220 A12 0.73940 0.00000 0.00000 -0.00006 -0.00006 0.73934 A13 0.82400 0.00000 0.00000 -0.00005 -0.00005 0.82395 A14 0.80990 0.00000 0.00000 -0.00003 -0.00003 0.80987 A15 2.04984 0.00000 0.00000 0.00005 0.00005 2.04989 A16 2.12387 0.00000 0.00000 -0.00008 -0.00008 2.12379 A17 1.49768 0.00000 0.00000 0.00004 0.00004 1.49772 A18 1.65306 0.00000 0.00000 -0.00005 -0.00005 1.65301 A19 2.04984 0.00000 0.00000 0.00006 0.00006 2.04989 A20 1.93149 0.00000 0.00000 0.00001 0.00001 1.93150 A21 1.39146 0.00000 0.00000 0.00007 0.00007 1.39153 A22 1.93143 0.00000 0.00000 0.00007 0.00007 1.93150 A23 1.65300 0.00000 0.00000 0.00000 0.00000 1.65301 A24 1.49773 0.00000 0.00000 -0.00001 -0.00001 1.49772 A25 0.71588 0.00000 0.00000 -0.00003 -0.00003 0.71585 A26 0.88990 0.00000 0.00000 -0.00004 -0.00004 0.88986 A27 0.71588 0.00000 0.00000 -0.00003 -0.00003 0.71585 A28 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A29 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A30 2.00905 0.00000 0.00000 -0.00004 -0.00004 2.00902 A31 2.02219 0.00000 0.00000 0.00000 0.00000 2.02220 A32 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A33 1.83596 0.00000 0.00000 -0.00011 -0.00011 1.83585 A34 1.13491 0.00000 0.00000 -0.00006 -0.00006 1.13485 A35 1.77076 0.00000 0.00000 -0.00011 -0.00011 1.77065 A36 2.01989 0.00000 0.00000 0.00005 0.00005 2.01994 A37 1.93872 0.00000 0.00000 0.00004 0.00004 1.93877 A38 1.34179 0.00000 0.00000 0.00008 0.00008 1.34187 A39 0.82400 0.00000 0.00000 -0.00005 -0.00005 0.82395 A40 0.80989 0.00000 0.00000 -0.00002 -0.00002 0.80987 A41 0.73940 0.00000 0.00000 -0.00006 -0.00006 0.73934 A42 0.73937 0.00000 0.00000 -0.00004 -0.00004 0.73934 A43 0.82400 0.00000 0.00000 -0.00005 -0.00005 0.82395 A44 1.13484 0.00000 0.00000 0.00002 0.00002 1.13485 A45 1.93867 0.00000 0.00000 0.00010 0.00010 1.93877 A46 2.00922 0.00000 0.00000 -0.00020 -0.00020 2.00902 A47 0.80992 0.00000 0.00000 -0.00005 -0.00005 0.80987 A48 1.77073 0.00000 0.00000 -0.00008 -0.00008 1.77065 A49 1.34182 0.00000 0.00000 0.00004 0.00004 1.34187 A50 2.02224 0.00000 0.00000 -0.00004 -0.00004 2.02220 A51 1.83579 0.00000 0.00000 0.00006 0.00006 1.83585 A52 2.02002 0.00000 0.00000 -0.00008 -0.00008 2.01994 A53 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A54 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A55 2.08805 0.00000 0.00000 0.00005 0.00005 2.08810 A56 0.71585 0.00000 0.00000 0.00000 0.00000 0.71585 A57 0.88989 0.00000 0.00000 -0.00003 -0.00003 0.88986 A58 1.93150 0.00000 0.00000 0.00000 0.00000 1.93150 A59 1.65294 0.00000 0.00000 0.00006 0.00006 1.65301 A60 0.71585 0.00000 0.00000 0.00000 0.00000 0.71585 A61 1.49765 0.00000 0.00000 0.00007 0.00007 1.49772 A62 1.39158 0.00000 0.00000 -0.00005 -0.00005 1.39153 A63 1.49760 0.00000 0.00000 0.00012 0.00012 1.49772 A64 1.65289 0.00000 0.00000 0.00012 0.00012 1.65301 A65 1.93157 0.00000 0.00000 -0.00007 -0.00007 1.93150 A66 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04989 A67 2.12366 0.00000 0.00000 0.00013 0.00013 2.12379 A68 2.04994 0.00000 0.00000 -0.00005 -0.00005 2.04989 A69 0.82400 0.00000 0.00000 -0.00005 -0.00005 0.82395 A70 0.80993 0.00000 0.00000 -0.00006 -0.00006 0.80987 A71 1.83586 0.00000 0.00000 -0.00002 -0.00002 1.83585 A72 2.01995 0.00000 0.00000 -0.00002 -0.00002 2.01994 A73 0.73938 0.00000 0.00000 -0.00004 -0.00004 0.73934 A74 2.00914 0.00000 0.00000 -0.00012 -0.00012 2.00902 A75 1.13482 0.00000 0.00000 0.00003 0.00003 1.13485 A76 1.93878 0.00000 0.00000 -0.00002 -0.00002 1.93877 A77 2.02232 0.00000 0.00000 -0.00012 -0.00012 2.02220 A78 1.77063 0.00000 0.00000 0.00002 0.00002 1.77065 A79 1.34184 0.00000 0.00000 0.00003 0.00003 1.34187 A80 2.07441 0.00000 0.00000 -0.00003 -0.00003 2.07439 A81 2.08803 0.00000 0.00000 0.00007 0.00007 2.08810 A82 2.00164 0.00000 0.00000 0.00002 0.00002 2.00165 D1 -2.91390 0.00000 0.00000 -0.00013 -0.00013 -2.91404 D2 0.60125 0.00000 0.00000 -0.00025 -0.00025 0.60100 D3 2.04043 0.00000 0.00000 -0.00023 -0.00023 2.04020 D4 1.34089 0.00000 0.00000 -0.00021 -0.00021 1.34068 D5 -0.30374 0.00000 0.00000 -0.00005 -0.00005 -0.30379 D6 -3.07178 0.00000 0.00000 -0.00017 -0.00017 -3.07194 D7 -1.63260 0.00000 0.00000 -0.00014 -0.00014 -1.63274 D8 -2.33213 0.00000 0.00000 -0.00013 -0.00013 -2.33226 D9 2.07625 0.00000 0.00000 -0.00010 -0.00010 2.07615 D10 -0.69179 0.00000 0.00000 -0.00022 -0.00022 -0.69200 D11 0.74739 -0.00001 0.00000 -0.00019 -0.00019 0.74720 D12 0.04786 0.00000 0.00000 -0.00018 -0.00018 0.04768 D13 1.25271 0.00000 0.00000 -0.00002 -0.00002 1.25268 D14 -1.51533 0.00000 0.00000 -0.00014 -0.00014 -1.51547 D15 -0.07615 0.00000 0.00000 -0.00012 -0.00012 -0.07627 D16 -0.77569 0.00000 0.00000 -0.00010 -0.00010 -0.77579 D17 -2.51166 0.00000 0.00000 0.00001 0.00001 -2.51165 D18 -1.52113 0.00000 0.00000 0.00004 0.00004 -1.52109 D19 3.01031 0.00000 0.00000 0.00014 0.00014 3.01046 D20 -1.14883 0.00000 0.00000 0.00012 0.00012 -1.14871 D21 1.54309 0.00000 0.00000 0.00003 0.00003 1.54312 D22 2.53362 0.00000 0.00000 0.00005 0.00005 2.53367 D23 0.78187 0.00000 0.00000 0.00016 0.00016 0.78203 D24 2.90592 0.00000 0.00000 0.00014 0.00014 2.90606 D25 -3.07096 0.00000 0.00000 -0.00018 -0.00018 -3.07115 D26 -2.08043 0.00000 0.00000 -0.00016 -0.00016 -2.08059 D27 2.45101 0.00000 0.00000 -0.00006 -0.00006 2.45096 D28 -1.70813 0.00000 0.00000 -0.00008 -0.00008 -1.70821 D29 2.17529 0.00000 0.00000 -0.00013 -0.00013 2.17516 D30 -3.11736 0.00000 0.00000 -0.00011 -0.00011 -3.11747 D31 1.41408 0.00000 0.00000 0.00000 0.00000 1.41408 D32 -2.74506 0.00000 0.00000 -0.00002 -0.00002 -2.74509 D33 -0.60117 0.00000 0.00000 0.00017 0.00017 -0.60100 D34 3.07184 0.00000 0.00000 0.00011 0.00011 3.07194 D35 0.69192 0.00000 0.00000 0.00009 0.00009 0.69200 D36 1.51546 0.00000 0.00000 0.00001 0.00001 1.51547 D37 2.91398 0.00000 0.00000 0.00006 0.00006 2.91404 D38 0.30380 0.00000 0.00000 -0.00001 -0.00001 0.30379 D39 -2.07612 0.00000 0.00000 -0.00003 -0.00003 -2.07615 D40 -1.25258 0.00000 0.00000 -0.00011 -0.00011 -1.25268 D41 -1.34077 0.00000 0.00000 0.00009 0.00009 -1.34068 D42 2.33224 0.00000 0.00000 0.00002 0.00002 2.33226 D43 -0.04768 0.00000 0.00000 0.00000 0.00000 -0.04768 D44 0.77586 0.00000 0.00000 -0.00008 -0.00008 0.77579 D45 -2.04032 0.00000 0.00000 0.00012 0.00012 -2.04020 D46 1.63269 0.00000 0.00000 0.00005 0.00005 1.63274 D47 -0.74723 0.00001 0.00000 0.00003 0.00003 -0.74720 D48 0.07631 0.00000 0.00000 -0.00004 -0.00004 0.07627 D49 -2.45086 0.00000 0.00000 -0.00010 -0.00010 -2.45096 D50 -1.41398 0.00000 0.00000 -0.00009 -0.00009 -1.41408 D51 -3.01054 0.00000 0.00000 0.00008 0.00008 -3.01046 D52 -0.78212 0.00000 0.00000 0.00009 0.00009 -0.78203 D53 1.70837 0.00000 0.00000 -0.00016 -0.00016 1.70821 D54 2.74525 0.00000 0.00000 -0.00016 -0.00016 2.74509 D55 1.14869 0.00000 0.00000 0.00002 0.00002 1.14871 D56 -2.90608 0.00000 0.00000 0.00002 0.00002 -2.90606 D57 3.07134 0.00000 0.00000 -0.00020 -0.00020 3.07115 D58 -2.17497 0.00000 0.00000 -0.00019 -0.00019 -2.17516 D59 2.51166 0.00000 0.00000 -0.00002 -0.00002 2.51165 D60 -1.54311 0.00000 0.00000 -0.00001 -0.00001 -1.54312 D61 2.08077 0.00000 0.00000 -0.00018 -0.00018 2.08059 D62 3.11765 0.00000 0.00000 -0.00018 -0.00018 3.11747 D63 1.52109 0.00000 0.00000 0.00000 0.00000 1.52109 D64 -2.53368 0.00000 0.00000 0.00000 0.00000 -2.53367 D65 -1.70831 0.00000 0.00000 0.00010 0.00010 -1.70821 D66 -2.74519 0.00000 0.00000 0.00010 0.00010 -2.74509 D67 -1.14884 0.00000 0.00000 0.00013 0.00013 -1.14871 D68 2.90592 0.00000 0.00000 0.00013 0.00013 2.90606 D69 2.45091 0.00000 0.00000 0.00004 0.00004 2.45096 D70 1.41404 0.00000 0.00000 0.00004 0.00004 1.41408 D71 3.01039 0.00000 0.00000 0.00007 0.00007 3.01046 D72 0.78197 0.00000 0.00000 0.00007 0.00007 0.78203 D73 -2.08057 0.00000 0.00000 -0.00002 -0.00002 -2.08059 D74 -3.11745 0.00000 0.00000 -0.00002 -0.00002 -3.11747 D75 -1.52110 0.00000 0.00000 0.00001 0.00001 -1.52109 D76 2.53366 0.00000 0.00000 0.00001 0.00001 2.53367 D77 -3.07114 0.00000 0.00000 -0.00001 -0.00001 -3.07115 D78 2.17517 0.00000 0.00000 -0.00001 -0.00001 2.17516 D79 -2.51166 0.00000 0.00000 0.00002 0.00002 -2.51165 D80 1.54310 0.00000 0.00000 0.00002 0.00002 1.54312 D81 1.52112 0.00000 0.00000 -0.00003 -0.00003 1.52109 D82 2.51166 0.00000 0.00000 -0.00001 -0.00001 2.51165 D83 1.14869 0.00000 0.00000 0.00002 0.00002 1.14871 D84 -3.01047 0.00000 0.00000 0.00002 0.00002 -3.01046 D85 -2.53364 0.00000 0.00000 -0.00004 -0.00004 -2.53367 D86 -1.54310 0.00000 0.00000 -0.00002 -0.00002 -1.54312 D87 -2.90607 0.00000 0.00000 0.00002 0.00002 -2.90606 D88 -0.78205 0.00000 0.00000 0.00002 0.00002 -0.78203 D89 2.08063 0.00000 0.00000 -0.00004 -0.00004 2.08059 D90 3.07116 0.00000 0.00000 -0.00002 -0.00002 3.07115 D91 1.70819 0.00000 0.00000 0.00002 0.00002 1.70821 D92 -2.45097 0.00000 0.00000 0.00001 0.00001 -2.45096 D93 3.11756 0.00000 0.00000 -0.00009 -0.00009 3.11747 D94 -2.17509 0.00000 0.00000 -0.00007 -0.00007 -2.17516 D95 2.74512 0.00000 0.00000 -0.00003 -0.00003 2.74509 D96 -1.41404 0.00000 0.00000 -0.00004 -0.00004 -1.41408 D97 -0.74710 0.00000 0.00000 -0.00010 -0.00010 -0.74720 D98 -0.04757 0.00000 0.00000 -0.00011 -0.00011 -0.04768 D99 -2.07606 0.00000 0.00000 -0.00009 -0.00009 -2.07615 D100 0.69195 0.00000 0.00000 0.00006 0.00006 0.69200 D101 0.07646 0.00000 0.00000 -0.00019 -0.00019 0.07627 D102 0.77599 0.00000 0.00000 -0.00021 -0.00021 0.77579 D103 -1.25250 0.00000 0.00000 -0.00018 -0.00018 -1.25268 D104 1.51551 0.00000 0.00000 -0.00003 -0.00003 1.51547 D105 -2.04017 0.00000 0.00000 -0.00003 -0.00003 -2.04020 D106 -1.34064 0.00000 0.00000 -0.00004 -0.00004 -1.34068 D107 2.91405 0.00000 0.00000 -0.00002 -0.00002 2.91403 D108 -0.60113 0.00000 0.00000 0.00013 0.00013 -0.60100 D109 1.63288 0.00000 0.00000 -0.00014 -0.00014 1.63274 D110 2.33241 0.00000 0.00000 -0.00015 -0.00015 2.33226 D111 0.30391 0.00000 0.00000 -0.00013 -0.00013 0.30379 D112 3.07192 0.00000 0.00000 0.00002 0.00002 3.07194 D113 0.04775 0.00000 0.00000 -0.00006 -0.00006 0.04768 D114 -0.77582 0.00000 0.00000 0.00003 0.00003 -0.77579 D115 1.34077 0.00000 0.00000 -0.00009 -0.00009 1.34068 D116 -2.33229 0.00000 0.00000 0.00004 0.00004 -2.33226 D117 0.74726 0.00000 0.00000 -0.00006 -0.00006 0.74720 D118 -0.07631 0.00000 0.00000 0.00004 0.00004 -0.07627 D119 2.04028 0.00000 0.00000 -0.00008 -0.00008 2.04020 D120 -1.63278 0.00000 0.00000 0.00004 0.00004 -1.63274 D121 -0.69182 0.00000 0.00000 -0.00019 -0.00019 -0.69200 D122 -1.51538 0.00000 0.00000 -0.00009 -0.00009 -1.51547 D123 0.60121 0.00000 0.00000 -0.00021 -0.00021 0.60100 D124 -3.07186 0.00000 0.00000 -0.00009 -0.00009 -3.07194 D125 2.07619 0.00000 0.00000 -0.00004 -0.00004 2.07615 D126 1.25263 0.00000 0.00000 0.00006 0.00006 1.25268 D127 -2.91397 0.00000 0.00000 -0.00006 -0.00006 -2.91403 D128 -0.30385 0.00000 0.00000 0.00006 0.00006 -0.30379 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.472494D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1398 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4176 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5719 -DE/DX = 0.0 ! ! R7 R(1,12) 2.8029 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4176 -DE/DX = 0.0 ! ! R9 R(3,9) 2.5719 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3814 -DE/DX = 0.0 ! ! R12 R(4,9) 2.8028 -DE/DX = 0.0 ! ! R13 R(4,12) 2.7796 -DE/DX = 0.0 ! ! R14 R(4,13) 3.1417 -DE/DX = 0.0 ! ! R15 R(4,14) 2.8028 -DE/DX = 0.0 ! ! R16 R(5,12) 3.1416 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R19 R(6,12) 2.8029 -DE/DX = 0.0 ! ! R20 R(6,14) 2.1398 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4175 -DE/DX = 0.0 ! ! R22 R(6,16) 2.5719 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4176 -DE/DX = 0.0 ! ! R24 R(8,14) 2.5719 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R26 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R27 R(9,12) 1.3815 -DE/DX = 0.0 ! ! R28 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3815 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6838 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8546 -DE/DX = 0.0 ! ! A3 A(2,1,10) 65.0247 -DE/DX = 0.0 ! ! A4 A(2,1,11) 101.4513 -DE/DX = 0.0 ! ! A5 A(2,1,12) 105.1965 -DE/DX = 0.0 ! ! A6 A(3,1,4) 119.6385 -DE/DX = 0.0 ! ! A7 A(3,1,10) 111.0875 -DE/DX = 0.0 ! ! A8 A(3,1,11) 76.8805 -DE/DX = 0.0 ! ! A9 A(3,1,12) 115.7281 -DE/DX = 0.0 ! ! A10 A(4,1,10) 115.1055 -DE/DX = 0.0 ! ! A11 A(4,1,11) 115.8678 -DE/DX = 0.0 ! ! A12 A(10,1,11) 42.3646 -DE/DX = 0.0 ! ! A13 A(10,1,12) 47.2114 -DE/DX = 0.0 ! ! A14 A(11,1,12) 46.4038 -DE/DX = 0.0 ! ! A15 A(1,4,5) 117.4471 -DE/DX = 0.0 ! ! A16 A(1,4,6) 121.6886 -DE/DX = 0.0 ! ! A17 A(1,4,13) 85.8107 -DE/DX = 0.0 ! ! A18 A(1,4,14) 94.7132 -DE/DX = 0.0 ! ! A19 A(5,4,6) 117.4471 -DE/DX = 0.0 ! ! A20 A(5,4,9) 110.6665 -DE/DX = 0.0 ! ! A21 A(5,4,13) 79.7247 -DE/DX = 0.0 ! ! A22 A(5,4,14) 110.6625 -DE/DX = 0.0 ! ! A23 A(6,4,9) 94.7101 -DE/DX = 0.0 ! ! A24 A(6,4,13) 85.8138 -DE/DX = 0.0 ! ! A25 A(9,4,13) 41.0168 -DE/DX = 0.0 ! ! A26 A(9,4,14) 50.9874 -DE/DX = 0.0 ! ! A27 A(13,4,14) 41.017 -DE/DX = 0.0 ! ! A28 A(4,6,7) 118.8539 -DE/DX = 0.0 ! ! A29 A(4,6,8) 119.6397 -DE/DX = 0.0 ! ! A30 A(4,6,15) 115.1103 -DE/DX = 0.0 ! ! A31 A(4,6,16) 115.8632 -DE/DX = 0.0 ! ! A32 A(7,6,8) 114.6839 -DE/DX = 0.0 ! ! A33 A(7,6,12) 105.1925 -DE/DX = 0.0 ! ! A34 A(7,6,15) 65.0256 -DE/DX = 0.0 ! ! A35 A(7,6,16) 101.4568 -DE/DX = 0.0 ! ! A36 A(8,6,12) 115.7313 -DE/DX = 0.0 ! ! A37 A(8,6,15) 111.0805 -DE/DX = 0.0 ! ! A38 A(8,6,16) 76.8789 -DE/DX = 0.0 ! ! A39 A(12,6,15) 47.2118 -DE/DX = 0.0 ! ! A40 A(12,6,16) 46.4033 -DE/DX = 0.0 ! ! A41 A(15,6,16) 42.3644 -DE/DX = 0.0 ! ! A42 A(2,9,3) 42.3629 -DE/DX = 0.0 ! ! A43 A(2,9,4) 47.2117 -DE/DX = 0.0 ! ! A44 A(2,9,10) 65.0213 -DE/DX = 0.0 ! ! A45 A(2,9,11) 111.0776 -DE/DX = 0.0 ! ! A46 A(2,9,12) 115.1198 -DE/DX = 0.0 ! ! A47 A(3,9,4) 46.4052 -DE/DX = 0.0 ! ! A48 A(3,9,10) 101.4551 -DE/DX = 0.0 ! ! A49 A(3,9,11) 76.8809 -DE/DX = 0.0 ! ! A50 A(3,9,12) 115.8657 -DE/DX = 0.0 ! ! A51 A(4,9,10) 105.1831 -DE/DX = 0.0 ! ! A52 A(4,9,11) 115.7385 -DE/DX = 0.0 ! ! A53 A(10,9,11) 114.6855 -DE/DX = 0.0 ! ! A54 A(10,9,12) 118.8541 -DE/DX = 0.0 ! ! A55 A(11,9,12) 119.6364 -DE/DX = 0.0 ! ! A56 A(1,12,5) 41.0152 -DE/DX = 0.0 ! ! A57 A(1,12,6) 50.987 -DE/DX = 0.0 ! ! A58 A(1,12,13) 110.6666 -DE/DX = 0.0 ! ! A59 A(1,12,14) 94.7067 -DE/DX = 0.0 ! ! A60 A(5,12,6) 41.0152 -DE/DX = 0.0 ! ! A61 A(5,12,9) 85.8092 -DE/DX = 0.0 ! ! A62 A(5,12,13) 79.7316 -DE/DX = 0.0 ! ! A63 A(5,12,14) 85.8064 -DE/DX = 0.0 ! ! A64 A(6,12,9) 94.7037 -DE/DX = 0.0 ! ! A65 A(6,12,13) 110.671 -DE/DX = 0.0 ! ! A66 A(9,12,13) 117.4521 -DE/DX = 0.0 ! ! A67 A(9,12,14) 121.6765 -DE/DX = 0.0 ! ! A68 A(13,12,14) 117.4531 -DE/DX = 0.0 ! ! A69 A(4,14,7) 47.2115 -DE/DX = 0.0 ! ! A70 A(4,14,8) 46.4057 -DE/DX = 0.0 ! ! A71 A(4,14,15) 105.1872 -DE/DX = 0.0 ! ! A72 A(4,14,16) 115.7349 -DE/DX = 0.0 ! ! A73 A(7,14,8) 42.3632 -DE/DX = 0.0 ! ! A74 A(7,14,12) 115.1151 -DE/DX = 0.0 ! ! A75 A(7,14,15) 65.0204 -DE/DX = 0.0 ! ! A76 A(7,14,16) 111.084 -DE/DX = 0.0 ! ! A77 A(8,14,12) 115.8704 -DE/DX = 0.0 ! ! A78 A(8,14,15) 101.4496 -DE/DX = 0.0 ! ! A79 A(8,14,16) 76.882 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.855 -DE/DX = 0.0 ! ! A81 A(12,14,16) 119.6354 -DE/DX = 0.0 ! ! A82 A(15,14,16) 114.6853 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9542 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4489 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 116.908 -DE/DX = 0.0 ! ! D4 D(2,1,4,14) 76.8275 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -17.403 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -175.9999 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) -93.5409 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) -133.6213 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) 118.9604 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) -39.6365 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) 42.8225 -DE/DX = 0.0 ! ! D12 D(10,1,4,14) 2.7421 -DE/DX = 0.0 ! ! D13 D(11,1,4,5) 71.7748 -DE/DX = 0.0 ! ! D14 D(11,1,4,6) -86.8221 -DE/DX = 0.0 ! ! D15 D(11,1,4,13) -4.3631 -DE/DX = 0.0 ! ! D16 D(11,1,4,14) -44.4435 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) -143.9075 -DE/DX = 0.0 ! ! D18 D(2,1,12,6) -87.1541 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 172.4783 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -65.823 -DE/DX = 0.0 ! ! D21 D(3,1,12,5) 88.4123 -DE/DX = 0.0 ! ! D22 D(3,1,12,6) 145.1657 -DE/DX = 0.0 ! ! D23 D(3,1,12,13) 44.7981 -DE/DX = 0.0 ! ! D24 D(3,1,12,14) 166.4968 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) -175.9531 -DE/DX = 0.0 ! ! D26 D(10,1,12,6) -119.1998 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 140.4327 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -97.8686 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 124.6349 -DE/DX = 0.0 ! ! D30 D(11,1,12,6) -178.6117 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 81.0207 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -157.2805 -DE/DX = 0.0 ! ! D33 D(1,4,6,7) -34.4445 -DE/DX = 0.0 ! ! D34 D(1,4,6,8) 176.0033 -DE/DX = 0.0 ! ! D35 D(1,4,6,15) 39.6439 -DE/DX = 0.0 ! ! D36 D(1,4,6,16) 86.8295 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) 166.9587 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) 17.4064 -DE/DX = 0.0 ! ! D39 D(5,4,6,15) -118.9529 -DE/DX = 0.0 ! ! D40 D(5,4,6,16) -71.7674 -DE/DX = 0.0 ! ! D41 D(9,4,6,7) -76.8204 -DE/DX = 0.0 ! ! D42 D(9,4,6,8) 133.6274 -DE/DX = 0.0 ! ! D43 D(9,4,6,15) -2.7319 -DE/DX = 0.0 ! ! D44 D(9,4,6,16) 44.4536 -DE/DX = 0.0 ! ! D45 D(13,4,6,7) -116.9018 -DE/DX = 0.0 ! ! D46 D(13,4,6,8) 93.546 -DE/DX = 0.0 ! ! D47 D(13,4,6,15) -42.8134 -DE/DX = 0.0 ! ! D48 D(13,4,6,16) 4.3722 -DE/DX = 0.0 ! ! D49 D(5,4,9,2) -140.4238 -DE/DX = 0.0 ! ! D50 D(5,4,9,3) -81.0152 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) -172.4912 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -44.8123 -DE/DX = 0.0 ! ! D53 D(6,4,9,2) 97.8825 -DE/DX = 0.0 ! ! D54 D(6,4,9,3) 157.2911 -DE/DX = 0.0 ! ! D55 D(6,4,9,10) 65.8152 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) -166.5059 -DE/DX = 0.0 ! ! D57 D(13,4,9,2) 175.975 -DE/DX = 0.0 ! ! D58 D(13,4,9,3) -124.6164 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 143.9076 -DE/DX = 0.0 ! ! D60 D(13,4,9,11) -88.4135 -DE/DX = 0.0 ! ! D61 D(14,4,9,2) 119.2194 -DE/DX = 0.0 ! ! D62 D(14,4,9,3) 178.628 -DE/DX = 0.0 ! ! D63 D(14,4,9,10) 87.1521 -DE/DX = 0.0 ! ! D64 D(14,4,9,11) -145.169 -DE/DX = 0.0 ! ! D65 D(1,4,14,7) -97.879 -DE/DX = 0.0 ! ! D66 D(1,4,14,8) -157.2878 -DE/DX = 0.0 ! ! D67 D(1,4,14,15) -65.8234 -DE/DX = 0.0 ! ! D68 D(1,4,14,16) 166.4972 -DE/DX = 0.0 ! ! D69 D(5,4,14,7) 140.427 -DE/DX = 0.0 ! ! D70 D(5,4,14,8) 81.0182 -DE/DX = 0.0 ! ! D71 D(5,4,14,15) 172.4827 -DE/DX = 0.0 ! ! D72 D(5,4,14,16) 44.8033 -DE/DX = 0.0 ! ! D73 D(9,4,14,7) -119.2082 -DE/DX = 0.0 ! ! D74 D(9,4,14,8) -178.6169 -DE/DX = 0.0 ! ! D75 D(9,4,14,15) -87.1525 -DE/DX = 0.0 ! ! D76 D(9,4,14,16) 145.1681 -DE/DX = 0.0 ! ! D77 D(13,4,14,7) -175.9632 -DE/DX = 0.0 ! ! D78 D(13,4,14,8) 124.628 -DE/DX = 0.0 ! ! D79 D(13,4,14,15) -143.9076 -DE/DX = 0.0 ! ! D80 D(13,4,14,16) 88.4131 -DE/DX = 0.0 ! ! D81 D(7,6,12,1) 87.154 -DE/DX = 0.0 ! ! D82 D(7,6,12,5) 143.9074 -DE/DX = 0.0 ! ! D83 D(7,6,12,9) 65.8149 -DE/DX = 0.0 ! ! D84 D(7,6,12,13) -172.4874 -DE/DX = 0.0 ! ! D85 D(8,6,12,1) -145.1667 -DE/DX = 0.0 ! ! D86 D(8,6,12,5) -88.4133 -DE/DX = 0.0 ! ! D87 D(8,6,12,9) -166.5057 -DE/DX = 0.0 ! ! D88 D(8,6,12,13) -44.8081 -DE/DX = 0.0 ! ! D89 D(15,6,12,1) 119.2112 -DE/DX = 0.0 ! ! D90 D(15,6,12,5) 175.9647 -DE/DX = 0.0 ! ! D91 D(15,6,12,9) 97.8722 -DE/DX = 0.0 ! ! D92 D(15,6,12,13) -140.4302 -DE/DX = 0.0 ! ! D93 D(16,6,12,1) 178.6229 -DE/DX = 0.0 ! ! D94 D(16,6,12,5) -124.6237 -DE/DX = 0.0 ! ! D95 D(16,6,12,9) 157.2839 -DE/DX = 0.0 ! ! D96 D(16,6,12,13) -81.0185 -DE/DX = 0.0 ! ! D97 D(2,9,12,5) -42.8056 -DE/DX = 0.0 ! ! D98 D(2,9,12,6) -2.7255 -DE/DX = 0.0 ! ! D99 D(2,9,12,13) -118.9496 -DE/DX = 0.0 ! ! D100 D(2,9,12,14) 39.6455 -DE/DX = 0.0 ! ! D101 D(3,9,12,5) 4.3809 -DE/DX = 0.0 ! ! D102 D(3,9,12,6) 44.4611 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) -71.763 -DE/DX = 0.0 ! ! D104 D(3,9,12,14) 86.8321 -DE/DX = 0.0 ! ! D105 D(10,9,12,5) -116.8932 -DE/DX = 0.0 ! ! D106 D(10,9,12,6) -76.813 -DE/DX = 0.0 ! ! D107 D(10,9,12,13) 166.9628 -DE/DX = 0.0 ! ! D108 D(10,9,12,14) -34.442 -DE/DX = 0.0 ! ! D109 D(11,9,12,5) 93.557 -DE/DX = 0.0 ! ! D110 D(11,9,12,6) 133.6372 -DE/DX = 0.0 ! ! D111 D(11,9,12,13) 17.413 -DE/DX = 0.0 ! ! D112 D(11,9,12,14) 176.0082 -DE/DX = 0.0 ! ! D113 D(1,12,14,7) 2.7356 -DE/DX = 0.0 ! ! D114 D(1,12,14,8) -44.451 -DE/DX = 0.0 ! ! D115 D(1,12,14,15) 76.8204 -DE/DX = 0.0 ! ! D116 D(1,12,14,16) -133.6306 -DE/DX = 0.0 ! ! D117 D(5,12,14,7) 42.8146 -DE/DX = 0.0 ! ! D118 D(5,12,14,8) -4.372 -DE/DX = 0.0 ! ! D119 D(5,12,14,15) 116.8993 -DE/DX = 0.0 ! ! D120 D(5,12,14,16) -93.5516 -DE/DX = 0.0 ! ! D121 D(9,12,14,7) -39.6381 -DE/DX = 0.0 ! ! D122 D(9,12,14,8) -86.8248 -DE/DX = 0.0 ! ! D123 D(9,12,14,15) 34.4466 -DE/DX = 0.0 ! ! D124 D(9,12,14,16) -176.0043 -DE/DX = 0.0 ! ! D125 D(13,12,14,7) 118.9568 -DE/DX = 0.0 ! ! D126 D(13,12,14,8) 71.7702 -DE/DX = 0.0 ! ! D127 D(13,12,14,15) -166.9585 -DE/DX = 0.0 ! ! D128 D(13,12,14,16) -17.4094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-LSWS-BC306|Freq|RHF|3-21G|C6H10|SE408|21-Mar-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Req uired||0,1|C,1.2280622761,-0.9311990245,-1.9728670693|H,1.30296373,-1. 9993040978,-2.0596793534|H,2.1461654083,-0.4016723779,-2.1461279287|C, 0.0227145472,-0.3216756661,-2.2626648393|H,0.023247177,0.748334078,-2. 3793224559|C,-1.1847347234,-0.9308934162,-1.9810976346|H,-1.2592793227 ,-1.9989871178,-2.0683531286|H,-2.1015131074,-0.4011723557,-2.16066202 33|C,1.220670344,-1.0528109876,0.163447351|H,1.2951756351,-2.123942532 3,0.1289028429|H,2.1374539578,-0.5469010817,0.4020074813|C,0.013234821 8,-0.4794290128,0.5123894505|H,0.0126477274,0.5704883193,0.7497028389| C,-1.1920290362,-1.0523235653,0.155226586|H,-1.2667689897,-2.123423172 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 15:19:34 2011.