Entering Link 1 = C:\G09W\l1.exe PID= 4108. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 09-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\{chair opt 2 part2}. chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- chair ts other optimisation part 2 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4402 -0.00084 -0.3049 H -1.8025 -0.0016 -1.31807 C -1.07102 1.20765 0.25302 H -1.35895 2.12832 -0.21972 H -0.89658 1.27564 1.30949 C -1.06958 -1.20837 0.25407 H -1.35669 -2.12991 -0.21745 H -0.89418 -1.27498 1.31048 C 1.43997 0.00043 0.30502 H 1.80132 0.00016 1.31854 C 1.06994 1.20854 -0.25313 H 1.35667 2.12949 0.21977 H 0.89582 1.27626 -1.30967 C 1.07091 -1.20747 -0.25414 H 1.35854 -2.12871 0.21767 H 0.89642 -1.27426 -1.31068 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7868 estimate D2E/DX2 ! ! R5 R(1,13) 2.8456 estimate D2E/DX2 ! ! R6 R(1,14) 2.7864 estimate D2E/DX2 ! ! R7 R(1,16) 2.8448 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7866 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.597 estimate D2E/DX2 ! ! R13 R(3,13) 2.513 estimate D2E/DX2 ! ! R14 R(4,11) 2.5974 estimate D2E/DX2 ! ! R15 R(5,9) 2.8451 estimate D2E/DX2 ! ! R16 R(5,11) 2.5127 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,9) 2.786 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5969 estimate D2E/DX2 ! ! R22 R(6,16) 2.5136 estimate D2E/DX2 ! ! R23 R(7,14) 2.5972 estimate D2E/DX2 ! ! R24 R(8,9) 2.8436 estimate D2E/DX2 ! ! R25 R(8,14) 2.5128 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,14) 1.3813 estimate D2E/DX2 ! ! R29 R(11,12) 1.0742 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0742 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0949 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.084 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.729 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.8047 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.6806 estimate D2E/DX2 ! ! A6 A(2,1,16) 86.752 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.9838 estimate D2E/DX2 ! ! A8 A(3,1,14) 97.5067 estimate D2E/DX2 ! ! A9 A(3,1,16) 108.3549 estimate D2E/DX2 ! ! A10 A(6,1,11) 97.4806 estimate D2E/DX2 ! ! A11 A(6,1,13) 108.359 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.3804 estimate D2E/DX2 ! ! A13 A(11,1,16) 57.3844 estimate D2E/DX2 ! ! A14 A(13,1,14) 57.3826 estimate D2E/DX2 ! ! A15 A(13,1,16) 53.2581 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.0288 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7755 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.4929 estimate D2E/DX2 ! ! A19 A(1,3,12) 123.726 estimate D2E/DX2 ! ! A20 A(4,3,5) 114.9968 estimate D2E/DX2 ! ! A21 A(4,3,9) 128.3907 estimate D2E/DX2 ! ! A22 A(4,3,12) 86.6007 estimate D2E/DX2 ! ! A23 A(4,3,13) 84.9936 estimate D2E/DX2 ! ! A24 A(5,3,12) 80.6847 estimate D2E/DX2 ! ! A25 A(5,3,13) 118.9029 estimate D2E/DX2 ! ! A26 A(9,3,12) 46.5027 estimate D2E/DX2 ! ! A27 A(9,3,13) 47.0137 estimate D2E/DX2 ! ! A28 A(12,3,13) 41.4717 estimate D2E/DX2 ! ! A29 A(1,6,7) 120.0401 estimate D2E/DX2 ! ! A30 A(1,6,8) 119.7734 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.5176 estimate D2E/DX2 ! ! A32 A(1,6,15) 123.7115 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.9998 estimate D2E/DX2 ! ! A34 A(7,6,9) 128.3881 estimate D2E/DX2 ! ! A35 A(7,6,15) 86.5442 estimate D2E/DX2 ! ! A36 A(7,6,16) 85.0266 estimate D2E/DX2 ! ! A37 A(8,6,15) 80.7319 estimate D2E/DX2 ! ! A38 A(8,6,16) 118.91 estimate D2E/DX2 ! ! A39 A(9,6,15) 46.5123 estimate D2E/DX2 ! ! A40 A(9,6,16) 47.0159 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4677 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.3868 estimate D2E/DX2 ! ! A43 A(3,9,8) 57.401 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.6811 estimate D2E/DX2 ! ! A45 A(3,9,14) 97.5003 estimate D2E/DX2 ! ! A46 A(5,9,6) 57.3953 estimate D2E/DX2 ! ! A47 A(5,9,8) 53.2782 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.7533 estimate D2E/DX2 ! ! A49 A(5,9,14) 108.3879 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.6399 estimate D2E/DX2 ! ! A51 A(6,9,11) 97.5152 estimate D2E/DX2 ! ! A52 A(8,9,10) 86.7033 estimate D2E/DX2 ! ! A53 A(8,9,11) 108.3771 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.0863 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.0869 estimate D2E/DX2 ! ! A56 A(11,9,14) 121.9845 estimate D2E/DX2 ! ! A57 A(1,11,4) 46.4984 estimate D2E/DX2 ! ! A58 A(1,11,5) 47.0146 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.4866 estimate D2E/DX2 ! ! A60 A(1,11,12) 128.3626 estimate D2E/DX2 ! ! A61 A(4,11,5) 41.4687 estimate D2E/DX2 ! ! A62 A(4,11,9) 123.7122 estimate D2E/DX2 ! ! A63 A(4,11,12) 86.58 estimate D2E/DX2 ! ! A64 A(4,11,13) 80.7097 estimate D2E/DX2 ! ! A65 A(5,11,12) 84.9645 estimate D2E/DX2 ! ! A66 A(5,11,13) 118.9275 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.028 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.7745 estimate D2E/DX2 ! ! A69 A(12,11,13) 115.005 estimate D2E/DX2 ! ! A70 A(1,14,7) 46.5057 estimate D2E/DX2 ! ! A71 A(1,14,8) 47.0167 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.5001 estimate D2E/DX2 ! ! A73 A(1,14,15) 128.3636 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4703 estimate D2E/DX2 ! ! A75 A(7,14,9) 123.6841 estimate D2E/DX2 ! ! A76 A(7,14,15) 86.5303 estimate D2E/DX2 ! ! A77 A(7,14,16) 80.7809 estimate D2E/DX2 ! ! A78 A(8,14,15) 85.002 estimate D2E/DX2 ! ! A79 A(8,14,16) 118.966 estimate D2E/DX2 ! ! A80 A(9,14,15) 120.0398 estimate D2E/DX2 ! ! A81 A(9,14,16) 119.7702 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0015 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4279 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.6838 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.9128 estimate D2E/DX2 ! ! D4 D(2,1,3,12) -93.2416 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 178.6917 estimate D2E/DX2 ! ! D6 D(6,1,3,5) -28.0524 estimate D2E/DX2 ! ! D7 D(6,1,3,9) 48.351 estimate D2E/DX2 ! ! D8 D(6,1,3,12) 71.0222 estimate D2E/DX2 ! ! D9 D(14,1,3,4) 130.3123 estimate D2E/DX2 ! ! D10 D(14,1,3,5) -76.4318 estimate D2E/DX2 ! ! D11 D(14,1,3,9) -0.0284 estimate D2E/DX2 ! ! D12 D(14,1,3,12) 22.6428 estimate D2E/DX2 ! ! D13 D(16,1,3,4) 110.7115 estimate D2E/DX2 ! ! D14 D(16,1,3,5) -96.0326 estimate D2E/DX2 ! ! D15 D(16,1,3,9) -19.6292 estimate D2E/DX2 ! ! D16 D(16,1,3,12) 3.042 estimate D2E/DX2 ! ! D17 D(2,1,6,7) -14.4535 estimate D2E/DX2 ! ! D18 D(2,1,6,8) -167.7398 estimate D2E/DX2 ! ! D19 D(2,1,6,9) 115.9037 estimate D2E/DX2 ! ! D20 D(2,1,6,15) 93.1319 estimate D2E/DX2 ! ! D21 D(3,1,6,7) -178.7189 estimate D2E/DX2 ! ! D22 D(3,1,6,8) 27.9948 estimate D2E/DX2 ! ! D23 D(3,1,6,9) -48.3617 estimate D2E/DX2 ! ! D24 D(3,1,6,15) -71.1335 estimate D2E/DX2 ! ! D25 D(11,1,6,7) -130.3746 estimate D2E/DX2 ! ! D26 D(11,1,6,8) 76.3392 estimate D2E/DX2 ! ! D27 D(11,1,6,9) -0.0173 estimate D2E/DX2 ! ! D28 D(11,1,6,15) -22.7891 estimate D2E/DX2 ! ! D29 D(13,1,6,7) -110.7984 estimate D2E/DX2 ! ! D30 D(13,1,6,8) 95.9153 estimate D2E/DX2 ! ! D31 D(13,1,6,9) 19.5588 estimate D2E/DX2 ! ! D32 D(13,1,6,15) -3.2129 estimate D2E/DX2 ! ! D33 D(2,1,11,4) 83.1887 estimate D2E/DX2 ! ! D34 D(2,1,11,5) 141.3425 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.0494 estimate D2E/DX2 ! ! D36 D(2,1,11,12) 114.3113 estimate D2E/DX2 ! ! D37 D(6,1,11,4) -153.7269 estimate D2E/DX2 ! ! D38 D(6,1,11,5) -95.5731 estimate D2E/DX2 ! ! D39 D(6,1,11,9) 0.035 estimate D2E/DX2 ! ! D40 D(6,1,11,12) -122.6042 estimate D2E/DX2 ! ! D41 D(14,1,11,4) -177.4872 estimate D2E/DX2 ! ! D42 D(14,1,11,5) -119.3334 estimate D2E/DX2 ! ! D43 D(14,1,11,9) -23.7253 estimate D2E/DX2 ! ! D44 D(14,1,11,12) -146.3645 estimate D2E/DX2 ! ! D45 D(16,1,11,4) 156.4513 estimate D2E/DX2 ! ! D46 D(16,1,11,5) -145.3949 estimate D2E/DX2 ! ! D47 D(16,1,11,9) -49.7868 estimate D2E/DX2 ! ! D48 D(16,1,11,12) -172.426 estimate D2E/DX2 ! ! D49 D(2,1,14,7) -83.2117 estimate D2E/DX2 ! ! D50 D(2,1,14,8) -141.363 estimate D2E/DX2 ! ! D51 D(2,1,14,9) 123.1485 estimate D2E/DX2 ! ! D52 D(2,1,14,15) -114.1849 estimate D2E/DX2 ! ! D53 D(3,1,14,7) 153.6972 estimate D2E/DX2 ! ! D54 D(3,1,14,8) 95.5459 estimate D2E/DX2 ! ! D55 D(3,1,14,9) 0.0573 estimate D2E/DX2 ! ! D56 D(3,1,14,15) 122.724 estimate D2E/DX2 ! ! D57 D(11,1,14,7) 177.3649 estimate D2E/DX2 ! ! D58 D(11,1,14,8) 119.2136 estimate D2E/DX2 ! ! D59 D(11,1,14,9) 23.7251 estimate D2E/DX2 ! ! D60 D(11,1,14,15) 146.3918 estimate D2E/DX2 ! ! D61 D(13,1,14,7) -156.5795 estimate D2E/DX2 ! ! D62 D(13,1,14,8) 145.2692 estimate D2E/DX2 ! ! D63 D(13,1,14,9) 49.7807 estimate D2E/DX2 ! ! D64 D(13,1,14,15) 172.4473 estimate D2E/DX2 ! ! D65 D(1,3,9,6) -23.7131 estimate D2E/DX2 ! ! D66 D(1,3,9,8) -49.7769 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.0219 estimate D2E/DX2 ! ! D68 D(1,3,9,14) 0.0573 estimate D2E/DX2 ! ! D69 D(4,3,9,6) -146.3685 estimate D2E/DX2 ! ! D70 D(4,3,9,8) -172.4323 estimate D2E/DX2 ! ! D71 D(4,3,9,10) 114.3227 estimate D2E/DX2 ! ! D72 D(4,3,9,14) -122.5981 estimate D2E/DX2 ! ! D73 D(12,3,9,6) -177.4865 estimate D2E/DX2 ! ! D74 D(12,3,9,8) 156.4496 estimate D2E/DX2 ! ! D75 D(12,3,9,10) 83.2047 estimate D2E/DX2 ! ! D76 D(12,3,9,14) -153.7161 estimate D2E/DX2 ! ! D77 D(13,3,9,6) -119.33 estimate D2E/DX2 ! ! D78 D(13,3,9,8) -145.3939 estimate D2E/DX2 ! ! D79 D(13,3,9,10) 141.3611 estimate D2E/DX2 ! ! D80 D(13,3,9,14) -95.5597 estimate D2E/DX2 ! ! D81 D(11,3,13,1) 115.5825 estimate D2E/DX2 ! ! D82 D(3,5,9,11) 54.3043 estimate D2E/DX2 ! ! D83 D(1,6,9,3) 23.7121 estimate D2E/DX2 ! ! D84 D(1,6,9,5) 49.7664 estimate D2E/DX2 ! ! D85 D(1,6,9,10) 123.1053 estimate D2E/DX2 ! ! D86 D(1,6,9,11) 0.035 estimate D2E/DX2 ! ! D87 D(7,6,9,3) 146.4028 estimate D2E/DX2 ! ! D88 D(7,6,9,5) 172.4572 estimate D2E/DX2 ! ! D89 D(7,6,9,10) -114.2039 estimate D2E/DX2 ! ! D90 D(7,6,9,11) 122.7257 estimate D2E/DX2 ! ! D91 D(15,6,9,3) 177.3666 estimate D2E/DX2 ! ! D92 D(15,6,9,5) -156.579 estimate D2E/DX2 ! ! D93 D(15,6,9,10) -83.2402 estimate D2E/DX2 ! ! D94 D(15,6,9,11) 153.6895 estimate D2E/DX2 ! ! D95 D(16,6,9,3) 119.222 estimate D2E/DX2 ! ! D96 D(16,6,9,5) 145.2764 estimate D2E/DX2 ! ! D97 D(16,6,9,10) -141.3847 estimate D2E/DX2 ! ! D98 D(16,6,9,11) 95.545 estimate D2E/DX2 ! ! D99 D(14,6,16,1) -115.6849 estimate D2E/DX2 ! ! D100 D(6,8,9,14) -54.2206 estimate D2E/DX2 ! ! D101 D(6,9,11,1) -0.0173 estimate D2E/DX2 ! ! D102 D(6,9,11,4) 22.6581 estimate D2E/DX2 ! ! D103 D(6,9,11,12) 130.2854 estimate D2E/DX2 ! ! D104 D(6,9,11,13) -76.4408 estimate D2E/DX2 ! ! D105 D(8,9,11,1) -19.6204 estimate D2E/DX2 ! ! D106 D(8,9,11,4) 3.055 estimate D2E/DX2 ! ! D107 D(8,9,11,12) 110.6824 estimate D2E/DX2 ! ! D108 D(8,9,11,13) -96.0439 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -115.8549 estimate D2E/DX2 ! ! D110 D(10,9,11,4) -93.1795 estimate D2E/DX2 ! ! D111 D(10,9,11,12) 14.4478 estimate D2E/DX2 ! ! D112 D(10,9,11,13) 167.7216 estimate D2E/DX2 ! ! D113 D(14,9,11,1) 48.3884 estimate D2E/DX2 ! ! D114 D(14,9,11,4) 71.0638 estimate D2E/DX2 ! ! D115 D(14,9,11,12) 178.6911 estimate D2E/DX2 ! ! D116 D(14,9,11,13) -28.0351 estimate D2E/DX2 ! ! D117 D(3,9,14,1) -0.0284 estimate D2E/DX2 ! ! D118 D(3,9,14,7) -22.8023 estimate D2E/DX2 ! ! D119 D(3,9,14,15) -130.3448 estimate D2E/DX2 ! ! D120 D(3,9,14,16) 76.3725 estimate D2E/DX2 ! ! D121 D(5,9,14,1) 19.5482 estimate D2E/DX2 ! ! D122 D(5,9,14,7) -3.2257 estimate D2E/DX2 ! ! D123 D(5,9,14,15) -110.7682 estimate D2E/DX2 ! ! D124 D(5,9,14,16) 95.9491 estimate D2E/DX2 ! ! D125 D(10,9,14,1) 115.8491 estimate D2E/DX2 ! ! D126 D(10,9,14,7) 93.0752 estimate D2E/DX2 ! ! D127 D(10,9,14,15) -14.4673 estimate D2E/DX2 ! ! D128 D(10,9,14,16) -167.75 estimate D2E/DX2 ! ! D129 D(11,9,14,1) -48.3941 estimate D2E/DX2 ! ! D130 D(11,9,14,7) -71.168 estimate D2E/DX2 ! ! D131 D(11,9,14,15) -178.7105 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 28.0069 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440195 -0.000839 -0.304896 2 1 0 -1.802505 -0.001604 -1.318065 3 6 0 -1.071016 1.207647 0.253015 4 1 0 -1.358949 2.128323 -0.219718 5 1 0 -0.896581 1.275642 1.309489 6 6 0 -1.069584 -1.208372 0.254072 7 1 0 -1.356692 -2.129911 -0.217453 8 1 0 -0.894175 -1.274975 1.310475 9 6 0 1.439970 0.000432 0.305020 10 1 0 1.801321 0.000155 1.318538 11 6 0 1.069939 1.208536 -0.253134 12 1 0 1.356666 2.129489 0.219772 13 1 0 0.895821 1.276259 -1.309668 14 6 0 1.070910 -1.207471 -0.254137 15 1 0 1.358535 -2.128711 0.217669 16 1 0 0.896418 -1.274264 -1.310682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.381302 2.113210 0.000000 4 H 2.132413 2.437149 1.074256 0.000000 5 H 2.128652 3.058774 1.072934 1.810890 0.000000 6 C 1.381280 2.113073 2.416019 3.382564 2.704471 7 H 2.132503 2.437168 3.382638 4.258235 3.760458 8 H 2.128611 3.058719 2.704239 3.760312 2.550619 9 C 2.944037 3.626024 2.786597 3.554887 2.845099 10 H 3.625323 4.465337 3.292977 4.108849 2.984229 11 C 2.786761 3.293850 2.199972 2.597426 2.512667 12 H 3.554717 4.109363 2.597025 2.750949 2.644553 13 H 2.845614 2.985626 2.512993 2.645372 3.173750 14 C 2.786429 3.292806 3.267697 4.127096 3.532959 15 H 3.554407 4.107948 4.127379 5.069356 4.226966 16 H 2.844817 2.983941 3.532114 4.225457 4.072121 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.072936 1.810911 0.000000 9 C 2.785975 3.554244 2.843560 0.000000 10 H 3.291765 4.107249 2.981899 1.076007 0.000000 11 C 3.267454 4.127352 3.531351 1.381294 2.113115 12 H 4.126643 5.069119 4.224488 2.132392 2.437020 13 H 3.532915 4.227143 4.071613 2.128627 3.058731 14 C 2.199997 2.597208 2.512792 1.381264 2.113094 15 H 2.596943 2.749871 2.645335 2.132490 2.437221 16 H 2.513556 2.646467 3.174381 2.128566 3.058724 11 12 13 14 15 11 C 0.000000 12 H 1.074248 0.000000 13 H 1.072925 1.810958 0.000000 14 C 2.416007 3.382536 2.704389 0.000000 15 H 3.382626 4.258202 3.760410 1.074250 0.000000 16 H 2.704221 3.760274 2.550523 1.072939 1.810936 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 -1.440195 -0.000839 -0.304896 2 1 0 -1.802505 -0.001604 -1.318065 3 6 0 -1.071016 1.207647 0.253015 4 1 0 -1.358949 2.128323 -0.219718 5 1 0 -0.896581 1.275642 1.309489 6 6 0 -1.069584 -1.208372 0.254072 7 1 0 -1.356692 -2.129911 -0.217453 8 1 0 -0.894175 -1.274975 1.310475 9 6 0 1.439970 0.000432 0.305020 10 1 0 1.801321 0.000155 1.318538 11 6 0 1.069939 1.208536 -0.253134 12 1 0 1.356666 2.129489 0.219772 13 1 0 0.895821 1.276259 -1.309668 14 6 0 1.070910 -1.207471 -0.254137 15 1 0 1.358535 -2.128711 0.217669 16 1 0 0.896418 -1.274264 -1.310682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613818 3.6645991 2.3303817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7275060448 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) = -231.615185686 A.U. after 11 cycles Convg = 0.3395D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17054 -11.16988 -11.16963 -11.16938 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03946 -0.94009 -0.87946 Alpha occ. eigenvalues -- -0.75811 -0.74722 -0.65311 -0.63692 -0.60337 Alpha occ. eigenvalues -- -0.57887 -0.52963 -0.51247 -0.50415 -0.49621 Alpha occ. eigenvalues -- -0.47975 -0.30273 -0.30059 Alpha virt. eigenvalues -- 0.15806 0.16898 0.28179 0.28797 0.31312 Alpha virt. eigenvalues -- 0.31960 0.32720 0.32988 0.37698 0.38174 Alpha virt. eigenvalues -- 0.38741 0.38744 0.41755 0.53953 0.53995 Alpha virt. eigenvalues -- 0.58241 0.58633 0.87533 0.88076 0.88576 Alpha virt. eigenvalues -- 0.93211 0.98200 0.99646 1.06225 1.07158 Alpha virt. eigenvalues -- 1.07229 1.08352 1.11644 1.13220 1.18323 Alpha virt. eigenvalues -- 1.24309 1.30018 1.30318 1.31635 1.33878 Alpha virt. eigenvalues -- 1.34737 1.38108 1.40399 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46207 1.51032 1.60774 1.64801 1.65664 Alpha virt. eigenvalues -- 1.75766 1.86351 1.97295 2.23363 2.26210 Alpha virt. eigenvalues -- 2.66231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272635 0.405898 0.441323 -0.046119 -0.051650 0.441341 2 H 0.405898 0.464298 -0.040915 -0.002143 0.002196 -0.040941 3 C 0.441323 -0.040915 5.304133 0.389715 0.397091 -0.105985 4 H -0.046119 -0.002143 0.389715 0.470962 -0.023627 0.003066 5 H -0.051650 0.002196 0.397091 -0.023627 0.469748 0.000585 6 C 0.441341 -0.040941 -0.105985 0.003066 0.000585 5.304209 7 H -0.046097 -0.002139 0.003064 -0.000058 -0.000016 0.389711 8 H -0.051659 0.002197 0.000590 -0.000016 0.001812 0.397087 9 C -0.038549 0.000027 -0.036308 0.000512 -0.003735 -0.036369 10 H 0.000027 0.000003 0.000135 -0.000007 0.000267 0.000131 11 C -0.036289 0.000135 0.096414 -0.006578 -0.011854 -0.016872 12 H 0.000512 -0.000007 -0.006594 -0.000048 -0.000247 0.000124 13 H -0.003725 0.000265 -0.011834 -0.000246 0.000523 0.000322 14 C -0.036310 0.000130 -0.016864 0.000124 0.000321 0.096394 15 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006597 16 H -0.003729 0.000267 0.000322 -0.000005 0.000002 -0.011820 7 8 9 10 11 12 1 C -0.046097 -0.051659 -0.038549 0.000027 -0.036289 0.000512 2 H -0.002139 0.002197 0.000027 0.000003 0.000135 -0.000007 3 C 0.003064 0.000590 -0.036308 0.000135 0.096414 -0.006594 4 H -0.000058 -0.000016 0.000512 -0.000007 -0.006578 -0.000048 5 H -0.000016 0.001812 -0.003735 0.000267 -0.011854 -0.000247 6 C 0.389711 0.397087 -0.036369 0.000131 -0.016872 0.000124 7 H 0.470895 -0.023618 0.000512 -0.000007 0.000124 0.000000 8 H -0.023618 0.469757 -0.003746 0.000269 0.000323 -0.000005 9 C 0.000512 -0.003746 5.272716 0.405898 0.441329 -0.046125 10 H -0.000007 0.000269 0.405898 0.464333 -0.040935 -0.002142 11 C 0.000124 0.000323 0.441329 -0.040935 5.304158 0.389718 12 H 0.000000 -0.000005 -0.046125 -0.002142 0.389718 0.470946 13 H -0.000005 0.000002 -0.051650 0.002196 0.397083 -0.023614 14 C -0.006586 -0.011858 0.441335 -0.040940 -0.105998 0.003066 15 H -0.000047 -0.000245 -0.046104 -0.002140 0.003064 -0.000058 16 H -0.000245 0.000523 -0.051659 0.002197 0.000585 -0.000016 13 14 15 16 1 C -0.003725 -0.036310 0.000512 -0.003729 2 H 0.000265 0.000130 -0.000007 0.000267 3 C -0.011834 -0.016864 0.000124 0.000322 4 H -0.000246 0.000124 0.000000 -0.000005 5 H 0.000523 0.000321 -0.000005 0.000002 6 C 0.000322 0.096394 -0.006597 -0.011820 7 H -0.000005 -0.006586 -0.000047 -0.000245 8 H 0.000002 -0.011858 -0.000245 0.000523 9 C -0.051650 0.441335 -0.046104 -0.051659 10 H 0.002196 -0.040940 -0.002140 0.002197 11 C 0.397083 -0.105998 0.003064 0.000585 12 H -0.023614 0.003066 -0.000058 -0.000016 13 H 0.469712 0.000585 -0.000016 0.001813 14 C 0.000585 5.304207 0.389707 0.397076 15 H -0.000016 0.389707 0.470901 -0.023615 16 H 0.001813 0.397076 -0.023615 0.469723 Mulliken atomic charges: 1 1 C -0.248123 2 H 0.210737 3 C -0.414409 4 H 0.214469 5 H 0.218590 6 C -0.414384 7 H 0.214514 8 H 0.218587 9 C -0.248084 10 H 0.210715 11 C -0.414406 12 H 0.214491 13 H 0.218588 14 C -0.414390 15 H 0.214527 16 H 0.218578 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037386 3 C 0.018650 6 C 0.018716 9 C -0.037369 11 C 0.018673 14 C 0.018715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0010 Z= 0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9869 YY= -35.6194 ZZ= -36.6055 XY= -0.0045 XZ= 1.9002 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2496 YY= 3.1178 ZZ= 2.1317 XY= -0.0045 XZ= 1.9002 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0088 YYY= -0.0076 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0030 XXZ= -0.0078 XZZ= 0.0034 YZZ= 0.0029 YYZ= 0.0013 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8823 YYYY= -307.7684 ZZZZ= -87.0974 XXXY= -0.0323 XXXZ= 13.5185 YYYX= -0.0104 YYYZ= 0.0065 ZZZX= 2.5874 ZZZY= 0.0028 XXYY= -116.4106 XXZZ= -78.7422 YYZZ= -68.7581 XXYZ= 0.0045 YYXZ= 4.1289 ZZXY= -0.0025 N-N= 2.277275060448D+02 E-N=-9.937277594712D+02 KE= 2.311161241471D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039672 -0.000018444 -0.000071295 2 1 -0.000045979 0.000012166 0.000018522 3 6 0.010985219 0.000005394 -0.002588237 4 1 -0.000001417 0.000002727 0.000005628 5 1 0.000004842 -0.000014114 -0.000016217 6 6 0.010989478 0.000001905 -0.002613654 7 1 -0.000014077 -0.000000588 -0.000003441 8 1 -0.000008428 0.000003677 -0.000016982 9 6 -0.000031857 0.000011551 0.000076742 10 1 0.000065864 -0.000001278 -0.000026548 11 6 -0.010997574 -0.000006347 0.002603736 12 1 0.000013345 0.000008097 -0.000017089 13 1 -0.000006770 -0.000004705 0.000009377 14 6 -0.010984549 -0.000004508 0.002621487 15 1 0.000017285 0.000003315 -0.000002473 16 1 -0.000025054 0.000001152 0.000020445 ------------------------------------------------------------------- Cartesian Forces: Max 0.010997574 RMS 0.003260423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002323289 RMS 0.000461685 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440132 -0.000878 -0.304924 2 1 0 -1.802446 -0.001637 -1.318092 3 6 0 -1.070743 1.207685 0.252992 4 1 0 -1.358831 2.128453 -0.219785 5 1 0 -0.896448 1.275726 1.309565 6 6 0 -1.069582 -1.208434 0.254073 7 1 0 -1.356710 -2.129970 -0.217443 8 1 0 -0.894185 -1.275034 1.310492 9 6 0 1.439904 0.000394 0.305049 10 1 0 1.801261 0.000123 1.318564 11 6 0 1.069666 1.208581 -0.253107 12 1 0 1.356546 2.129625 0.219841 13 1 0 0.895694 1.276327 -1.309745 14 6 0 1.070908 -1.207534 -0.254140 15 1 0 1.358553 -2.128772 0.217657 16 1 0 0.896429 -1.274320 -1.310701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.381427 2.113327 0.000000 4 H 2.132583 2.437284 1.074396 0.000000 5 H 2.128823 3.058933 1.073013 1.811037 0.000000 6 C 1.381296 2.113091 2.416120 3.382754 2.704643 7 H 2.132522 2.437193 3.382755 4.258425 3.760634 8 H 2.128638 3.058746 2.704325 3.760501 2.550761 9 C 2.943922 3.625938 2.786326 3.554857 2.845007 10 H 3.625237 4.465273 3.292728 4.108831 2.984104 11 C 2.786496 3.293607 2.199429 2.597089 2.512380 12 H 3.554691 4.109349 2.596691 2.750735 2.644356 13 H 2.845522 2.985502 2.512714 2.645187 3.173729 14 C 2.786381 3.292772 3.267589 4.127181 3.533022 15 H 3.554386 4.107937 4.127308 5.069467 4.227044 16 H 2.844777 2.983907 3.532031 4.225536 4.072215 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.072949 1.810920 0.000000 9 C 2.785927 3.554223 2.843520 0.000000 10 H 3.291731 4.107237 2.981866 1.076007 0.000000 11 C 3.267350 4.127287 3.531274 1.381423 2.113232 12 H 4.126731 5.069234 4.224572 2.132565 2.437158 13 H 3.532970 4.227211 4.071701 2.128786 3.058881 14 C 2.199996 2.597223 2.512811 1.381282 2.113114 15 H 2.596958 2.749903 2.645371 2.132510 2.437249 16 H 2.513575 2.646504 3.174421 2.128593 3.058751 11 12 13 14 15 11 C 0.000000 12 H 1.074385 0.000000 13 H 1.073005 1.811114 0.000000 14 C 2.416116 3.382733 2.704546 0.000000 15 H 3.382750 4.258398 3.760571 1.074248 0.000000 16 H 2.704313 3.760466 2.550647 1.072951 1.810946 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 -1.440131 -0.000856 -0.304925 2 1 0 -1.802446 -0.001613 -1.318092 3 6 0 -1.070735 1.207705 0.252991 4 1 0 -1.358818 2.128475 -0.219786 5 1 0 -0.896440 1.275745 1.309565 6 6 0 -1.069590 -1.208415 0.254073 7 1 0 -1.356723 -2.129949 -0.217443 8 1 0 -0.894193 -1.275015 1.310491 9 6 0 1.439905 0.000398 0.305049 10 1 0 1.801261 0.000125 1.318564 11 6 0 1.069673 1.208587 -0.253107 12 1 0 1.356559 2.129630 0.219841 13 1 0 0.895702 1.276335 -1.309745 14 6 0 1.070901 -1.207528 -0.254140 15 1 0 1.358540 -2.128767 0.217656 16 1 0 0.896421 -1.274312 -1.310701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609989 3.6651084 2.3305068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7266753295 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) = -231.615197274 A.U. after 8 cycles Convg = 0.4288D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058662 -0.000051267 -0.000017731 2 1 -0.000044272 0.000016000 0.000020481 3 6 0.011004499 0.000054897 -0.002611772 4 1 0.000023761 -0.000084243 0.000052330 5 1 -0.000014853 -0.000021756 -0.000071279 6 6 0.010908364 0.000075301 -0.002621604 7 1 -0.000010659 -0.000000716 -0.000007511 8 1 -0.000000123 0.000004841 -0.000029531 9 6 -0.000050804 -0.000019527 0.000024030 10 1 0.000064128 0.000002112 -0.000028258 11 6 -0.011017199 0.000034029 0.002625040 12 1 -0.000011205 -0.000077268 -0.000063645 13 1 0.000012437 -0.000009375 0.000065264 14 6 -0.010903393 0.000071871 0.002629447 15 1 0.000014023 0.000003102 0.000001710 16 1 -0.000033365 0.000002000 0.000033028 ------------------------------------------------------------------- Cartesian Forces: Max 0.011017199 RMS 0.003252947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002311798 RMS 0.000458485 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440132 -0.000800 -0.304925 2 1 0 -1.802446 -0.001571 -1.318092 3 6 0 -1.071015 1.207710 0.253017 4 1 0 -1.358968 2.128383 -0.219708 5 1 0 -0.896591 1.275701 1.309506 6 6 0 -1.069311 -1.208409 0.254048 7 1 0 -1.356573 -2.130041 -0.217520 8 1 0 -0.894042 -1.275059 1.310551 9 6 0 1.439904 0.000469 0.305049 10 1 0 1.801261 0.000187 1.318564 11 6 0 1.069937 1.208599 -0.253137 12 1 0 1.356684 2.129549 0.219760 13 1 0 0.895831 1.276314 -1.309687 14 6 0 1.070637 -1.207517 -0.254109 15 1 0 1.358415 -2.128847 0.217738 16 1 0 0.896292 -1.274333 -1.310758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.381318 2.113228 0.000000 4 H 2.132432 2.437175 1.074255 0.000000 5 H 2.128679 3.058801 1.072947 1.810899 0.000000 6 C 1.381405 2.113189 2.416120 3.382681 2.704557 7 H 2.132672 2.437303 3.382828 4.258425 3.760647 8 H 2.128782 3.058877 2.704411 3.760487 2.550761 9 C 2.943922 3.625938 2.786548 3.554866 2.845059 10 H 3.625237 4.465273 3.292942 4.108837 2.984196 11 C 2.786713 3.293816 2.199970 2.597441 2.512685 12 H 3.554696 4.109351 2.597040 2.750982 2.644589 13 H 2.845573 2.985592 2.513013 2.645410 3.173791 14 C 2.786164 3.292563 3.267594 4.127031 3.532881 15 H 3.554381 4.107934 4.127467 5.069471 4.227050 16 H 2.844725 2.983817 3.532170 4.225525 4.072209 6 7 8 9 10 6 C 0.000000 7 H 1.074384 0.000000 8 H 1.073015 1.811058 0.000000 9 C 2.785704 3.554214 2.843468 0.000000 10 H 3.291517 4.107231 2.981774 1.076007 0.000000 11 C 3.267345 4.127437 3.531414 1.381312 2.113134 12 H 4.126572 5.069230 4.224565 2.132412 2.437048 13 H 3.532831 4.227222 4.071706 2.128654 3.058759 14 C 2.199455 2.596871 2.512506 1.381393 2.113211 15 H 2.596608 2.749656 2.645138 2.132663 2.437359 16 H 2.513276 2.646282 3.174359 2.128724 3.058874 11 12 13 14 15 11 C 0.000000 12 H 1.074247 0.000000 13 H 1.072938 1.810968 0.000000 14 C 2.416116 3.382659 2.704481 0.000000 15 H 3.382822 4.258397 3.760603 1.074386 0.000000 16 H 2.704379 3.760434 2.550647 1.073018 1.811092 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 -1.440131 -0.000823 -0.304925 2 1 0 -1.802446 -0.001597 -1.318092 3 6 0 -1.071024 1.207689 0.253017 4 1 0 -1.358984 2.128359 -0.219709 5 1 0 -0.896601 1.275681 1.309505 6 6 0 -1.069301 -1.208431 0.254047 7 1 0 -1.356557 -2.130064 -0.217520 8 1 0 -0.894032 -1.275079 1.310551 9 6 0 1.439904 0.000467 0.305049 10 1 0 1.801261 0.000188 1.318564 11 6 0 1.069928 1.208594 -0.253137 12 1 0 1.356668 2.129547 0.219760 13 1 0 0.895821 1.276308 -1.309687 14 6 0 1.070647 -1.207521 -0.254110 15 1 0 1.358431 -2.128850 0.217738 16 1 0 0.896302 -1.274339 -1.310759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609994 3.6651083 2.3305067 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7266795891 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) = -231.615197268 A.U. after 7 cycles Convg = 0.9924D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058614 0.000014495 -0.000017796 2 1 -0.000044246 0.000008357 0.000020472 3 6 0.010904233 -0.000068093 -0.002596161 4 1 0.000001975 0.000002876 0.000001555 5 1 0.000013164 -0.000015295 -0.000028784 6 6 0.011008773 -0.000047573 -0.002637119 7 1 0.000010990 0.000086376 0.000043127 8 1 -0.000028125 0.000011214 -0.000072035 9 6 -0.000050770 0.000042785 0.000024127 10 1 0.000064118 -0.000004647 -0.000028250 11 6 -0.010916404 -0.000082657 0.002611669 12 1 0.000010099 0.000008317 -0.000012903 13 1 -0.000015087 -0.000005584 0.000021980 14 6 -0.011004134 -0.000044975 0.002642613 15 1 -0.000007331 0.000088636 -0.000048906 16 1 -0.000005870 0.000005767 0.000076411 ------------------------------------------------------------------- Cartesian Forces: Max 0.011008773 RMS 0.003252944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002310770 RMS 0.000458485 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02326 0.00453 0.01791 0.01863 0.02071 Eigenvalues --- 0.02535 0.03356 0.03812 0.03857 0.03920 Eigenvalues --- 0.04144 0.04221 0.04426 0.04915 0.04928 Eigenvalues --- 0.05012 0.05099 0.05629 0.05876 0.06216 Eigenvalues --- 0.06546 0.06580 0.06712 0.09484 0.09884 Eigenvalues --- 0.10292 0.10374 0.12326 0.25370 0.25539 Eigenvalues --- 0.25721 0.26712 0.27798 0.28264 0.28826 Eigenvalues --- 0.28832 0.32191 0.32758 0.33122 0.33528 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R14 R21 1 0.31180 -0.31171 0.23756 -0.23753 0.23668 R12 R25 R16 R22 R13 1 -0.23662 0.16377 -0.16360 0.16112 -0.16089 RFO step: Lambda0=1.363458478D-11 Lambda=-4.99044336D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00852836 RMS(Int)= 0.00010905 Iteration 2 RMS(Cart)= 0.00007564 RMS(Int)= 0.00007474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00130 -0.00130 2.03205 R2 2.61028 0.00061 0.00000 0.00289 0.00276 2.61304 R3 2.61024 0.00060 0.00000 0.00293 0.00280 2.61304 R4 5.26622 -0.00133 0.00000 -0.07026 -0.07021 5.19601 R5 5.37743 -0.00057 0.00000 -0.03457 -0.03457 5.34287 R6 5.26559 -0.00134 0.00000 -0.07025 -0.07020 5.19539 R7 5.37593 -0.00057 0.00000 -0.03454 -0.03454 5.34139 R8 2.03005 0.00059 0.00000 0.00069 0.00064 2.03069 R9 2.02755 0.00038 0.00000 0.00084 0.00085 2.02840 R10 5.26591 -0.00136 0.00000 -0.07074 -0.07069 5.19521 R11 4.15734 -0.00232 0.00000 -0.10194 -0.10195 4.05539 R12 4.90767 -0.00136 0.00000 -0.07367 -0.07363 4.83403 R13 4.74887 -0.00112 0.00000 -0.05878 -0.05878 4.69009 R14 4.90842 -0.00138 0.00000 -0.07383 -0.07380 4.83463 R15 5.37646 -0.00057 0.00000 -0.03543 -0.03542 5.34104 R16 4.74825 -0.00115 0.00000 -0.05984 -0.05986 4.68840 R17 2.03003 0.00059 0.00000 0.00069 0.00064 2.03067 R18 2.02756 0.00038 0.00000 0.00084 0.00085 2.02840 R19 5.26473 -0.00135 0.00000 -0.07063 -0.07059 5.19414 R20 4.15739 -0.00232 0.00000 -0.10190 -0.10190 4.05549 R21 4.90751 -0.00136 0.00000 -0.07362 -0.07359 4.83392 R22 4.74993 -0.00112 0.00000 -0.05876 -0.05876 4.69117 R23 4.90801 -0.00137 0.00000 -0.07373 -0.07370 4.83431 R24 5.37355 -0.00056 0.00000 -0.03521 -0.03521 5.33834 R25 4.74849 -0.00115 0.00000 -0.05973 -0.05974 4.68875 R26 2.03336 0.00000 0.00000 -0.00118 -0.00118 2.03218 R27 2.61027 0.00063 0.00000 0.00288 0.00276 2.61303 R28 2.61021 0.00063 0.00000 0.00293 0.00281 2.61302 R29 2.03003 0.00058 0.00000 0.00064 0.00059 2.03063 R30 2.02754 0.00039 0.00000 0.00086 0.00088 2.02842 R31 2.03004 0.00057 0.00000 0.00064 0.00059 2.03063 R32 2.02756 0.00039 0.00000 0.00086 0.00088 2.02844 A1 2.06114 0.00003 0.00000 -0.00001 -0.00003 2.06112 A2 2.06096 0.00004 0.00000 0.00001 -0.00001 2.06095 A3 1.89768 0.00006 0.00000 0.00130 0.00130 1.89897 A4 1.51503 -0.00007 0.00000 -0.00226 -0.00224 1.51279 A5 1.89683 0.00007 0.00000 0.00133 0.00132 1.89816 A6 1.51411 -0.00007 0.00000 -0.00224 -0.00222 1.51189 A7 2.12902 -0.00016 0.00000 -0.00487 -0.00503 2.12399 A8 1.70181 -0.00001 0.00000 -0.00327 -0.00324 1.69857 A9 1.89115 0.00001 0.00000 -0.00376 -0.00381 1.88734 A10 1.70136 -0.00001 0.00000 -0.00324 -0.00321 1.69815 A11 1.89122 0.00001 0.00000 -0.00375 -0.00380 1.88742 A12 0.89676 0.00044 0.00000 0.01261 0.01270 0.90946 A13 1.00155 0.00042 0.00000 0.01188 0.01191 1.01346 A14 1.00152 0.00042 0.00000 0.01188 0.01190 1.01342 A15 0.92953 0.00033 0.00000 0.00918 0.00916 0.93869 A16 2.09490 -0.00020 0.00000 -0.00799 -0.00813 2.08677 A17 2.09048 -0.00002 0.00000 -0.00148 -0.00175 2.08873 A18 1.43977 0.00001 0.00000 0.00326 0.00324 1.44301 A19 2.15943 0.00039 0.00000 0.01429 0.01436 2.17379 A20 2.00707 -0.00015 0.00000 -0.00716 -0.00753 1.99955 A21 2.24084 0.00051 0.00000 0.01841 0.01849 2.25933 A22 1.51147 0.00015 0.00000 0.00908 0.00906 1.52053 A23 1.48342 0.00010 0.00000 0.00515 0.00514 1.48856 A24 1.40821 0.00024 0.00000 0.01126 0.01121 1.41942 A25 2.07525 0.00061 0.00000 0.02290 0.02290 2.09815 A26 0.81162 0.00041 0.00000 0.01087 0.01096 0.82258 A27 0.82054 0.00040 0.00000 0.01170 0.01176 0.83231 A28 0.72382 0.00035 0.00000 0.00925 0.00928 0.73309 A29 2.09510 -0.00020 0.00000 -0.00800 -0.00813 2.08696 A30 2.09044 -0.00002 0.00000 -0.00148 -0.00173 2.08871 A31 1.44020 0.00001 0.00000 0.00322 0.00319 1.44340 A32 2.15917 0.00038 0.00000 0.01426 0.01433 2.17350 A33 2.00712 -0.00015 0.00000 -0.00718 -0.00753 1.99959 A34 2.24080 0.00052 0.00000 0.01845 0.01852 2.25932 A35 1.51048 0.00015 0.00000 0.00913 0.00911 1.51959 A36 1.48399 0.00010 0.00000 0.00515 0.00515 1.48914 A37 1.40904 0.00024 0.00000 0.01127 0.01123 1.42026 A38 2.07537 0.00061 0.00000 0.02294 0.02294 2.09831 A39 0.81179 0.00041 0.00000 0.01087 0.01096 0.82275 A40 0.82058 0.00040 0.00000 0.01170 0.01176 0.83235 A41 0.72375 0.00035 0.00000 0.00924 0.00927 0.73302 A42 0.89687 0.00043 0.00000 0.01269 0.01278 0.90965 A43 1.00184 0.00043 0.00000 0.01234 0.01237 1.01421 A44 1.89684 0.00007 0.00000 0.00122 0.00121 1.89806 A45 1.70170 -0.00001 0.00000 -0.00308 -0.00305 1.69865 A46 1.00174 0.00043 0.00000 0.01234 0.01237 1.01411 A47 0.92988 0.00035 0.00000 0.01005 0.01005 0.93993 A48 1.51413 -0.00007 0.00000 -0.00241 -0.00239 1.51174 A49 1.89173 0.00002 0.00000 -0.00317 -0.00321 1.88851 A50 1.89612 0.00007 0.00000 0.00122 0.00121 1.89734 A51 1.70196 0.00000 0.00000 -0.00307 -0.00304 1.69892 A52 1.51326 -0.00007 0.00000 -0.00240 -0.00238 1.51088 A53 1.89154 0.00002 0.00000 -0.00316 -0.00319 1.88834 A54 2.06099 0.00003 0.00000 0.00004 0.00002 2.06101 A55 2.06101 0.00002 0.00000 0.00002 -0.00001 2.06100 A56 2.12903 -0.00014 0.00000 -0.00486 -0.00500 2.12403 A57 0.81155 0.00040 0.00000 0.01085 0.01094 0.82249 A58 0.82056 0.00040 0.00000 0.01193 0.01200 0.83256 A59 1.43966 0.00000 0.00000 0.00309 0.00306 1.44273 A60 2.24035 0.00052 0.00000 0.01843 0.01851 2.25886 A61 0.72377 0.00035 0.00000 0.00916 0.00919 0.73296 A62 2.15918 0.00037 0.00000 0.01409 0.01415 2.17334 A63 1.51111 0.00016 0.00000 0.00916 0.00915 1.52025 A64 1.40865 0.00027 0.00000 0.01211 0.01209 1.42074 A65 1.48291 0.00010 0.00000 0.00486 0.00484 1.48775 A66 2.07568 0.00063 0.00000 0.02362 0.02364 2.09932 A67 2.09488 -0.00019 0.00000 -0.00804 -0.00817 2.08671 A68 2.09046 -0.00008 0.00000 -0.00235 -0.00264 2.08782 A69 2.00722 -0.00010 0.00000 -0.00643 -0.00680 2.00042 A70 0.81168 0.00040 0.00000 0.01086 0.01094 0.82262 A71 0.82060 0.00040 0.00000 0.01194 0.01201 0.83260 A72 1.43990 0.00000 0.00000 0.00308 0.00305 1.44295 A73 2.24037 0.00052 0.00000 0.01845 0.01853 2.25890 A74 0.72379 0.00035 0.00000 0.00915 0.00917 0.73297 A75 2.15869 0.00037 0.00000 0.01409 0.01416 2.17285 A76 1.51024 0.00016 0.00000 0.00919 0.00917 1.51941 A77 1.40989 0.00026 0.00000 0.01208 0.01206 1.42195 A78 1.48356 0.00010 0.00000 0.00484 0.00482 1.48839 A79 2.07635 0.00062 0.00000 0.02360 0.02362 2.09997 A80 2.09509 -0.00019 0.00000 -0.00806 -0.00819 2.08690 A81 2.09038 -0.00008 0.00000 -0.00234 -0.00262 2.08776 A82 2.00716 -0.00010 0.00000 -0.00644 -0.00679 2.00036 D1 0.25181 0.00047 0.00000 0.02211 0.02206 0.27388 D2 2.92663 -0.00046 0.00000 -0.02000 -0.01998 2.90666 D3 -2.02306 -0.00008 0.00000 0.00049 0.00048 -2.02258 D4 -1.62737 0.00012 0.00000 0.00425 0.00428 -1.62309 D5 3.11876 0.00011 0.00000 0.00174 0.00171 3.12047 D6 -0.48961 -0.00082 0.00000 -0.04036 -0.04032 -0.52993 D7 0.84388 -0.00045 0.00000 -0.01988 -0.01987 0.82402 D8 1.23957 -0.00024 0.00000 -0.01611 -0.01607 1.22350 D9 2.27438 0.00056 0.00000 0.02155 0.02151 2.29589 D10 -1.33399 -0.00037 0.00000 -0.02055 -0.02052 -1.35451 D11 -0.00050 0.00000 0.00000 -0.00007 -0.00007 -0.00056 D12 0.39519 0.00021 0.00000 0.00370 0.00373 0.39892 D13 1.93228 0.00041 0.00000 0.01726 0.01722 1.94949 D14 -1.67608 -0.00052 0.00000 -0.02484 -0.02482 -1.70091 D15 -0.34259 -0.00015 0.00000 -0.00436 -0.00436 -0.34696 D16 0.05309 0.00006 0.00000 -0.00059 -0.00057 0.05253 D17 -0.25226 -0.00048 0.00000 -0.02211 -0.02206 -0.27432 D18 -2.92761 0.00046 0.00000 0.02005 0.02003 -2.90759 D19 2.02290 0.00008 0.00000 -0.00047 -0.00047 2.02244 D20 1.62546 -0.00012 0.00000 -0.00422 -0.00425 1.62121 D21 -3.11923 -0.00011 0.00000 -0.00174 -0.00171 -3.12095 D22 0.48860 0.00083 0.00000 0.04041 0.04038 0.52898 D23 -0.84407 0.00045 0.00000 0.01990 0.01988 -0.82419 D24 -1.24151 0.00024 0.00000 0.01615 0.01610 -1.22541 D25 -2.27547 -0.00056 0.00000 -0.02155 -0.02151 -2.29698 D26 1.33237 0.00037 0.00000 0.02060 0.02058 1.35295 D27 -0.00030 0.00000 0.00000 0.00009 0.00008 -0.00022 D28 -0.39775 -0.00021 0.00000 -0.00366 -0.00370 -0.40144 D29 -1.93380 -0.00041 0.00000 -0.01725 -0.01720 -1.95100 D30 1.67404 0.00053 0.00000 0.02491 0.02489 1.69893 D31 0.34137 0.00015 0.00000 0.00439 0.00440 0.34577 D32 -0.05608 -0.00006 0.00000 0.00064 0.00062 -0.05546 D33 1.45192 -0.00014 0.00000 -0.00436 -0.00438 1.44754 D34 2.46689 -0.00005 0.00000 -0.00283 -0.00284 2.46405 D35 -2.14762 -0.00006 0.00000 0.00090 0.00091 -2.14670 D36 1.99511 0.00001 0.00000 0.00243 0.00246 1.99757 D37 -2.68304 -0.00007 0.00000 -0.00544 -0.00547 -2.68851 D38 -1.66807 0.00001 0.00000 -0.00391 -0.00393 -1.67200 D39 0.00061 0.00001 0.00000 -0.00018 -0.00018 0.00043 D40 -2.13985 0.00007 0.00000 0.00135 0.00137 -2.13848 D41 -3.09774 0.00000 0.00000 -0.00094 -0.00092 -3.09866 D42 -2.08276 0.00008 0.00000 0.00059 0.00061 -2.08215 D43 -0.41409 0.00008 0.00000 0.00432 0.00437 -0.40971 D44 -2.55454 0.00014 0.00000 0.00585 0.00592 -2.54863 D45 2.73059 -0.00004 0.00000 -0.00179 -0.00177 2.72882 D46 -2.53762 0.00004 0.00000 -0.00026 -0.00024 -2.53786 D47 -0.86894 0.00004 0.00000 0.00347 0.00352 -0.86542 D48 -3.00940 0.00010 0.00000 0.00500 0.00507 -3.00434 D49 -1.45232 0.00013 0.00000 0.00432 0.00434 -1.44798 D50 -2.46725 0.00005 0.00000 0.00282 0.00284 -2.46441 D51 2.14935 0.00005 0.00000 -0.00099 -0.00100 2.14834 D52 -1.99290 -0.00002 0.00000 -0.00253 -0.00256 -1.99546 D53 2.68252 0.00008 0.00000 0.00543 0.00546 2.68798 D54 1.66759 -0.00001 0.00000 0.00393 0.00396 1.67155 D55 0.00100 -0.00001 0.00000 0.00012 0.00012 0.00112 D56 2.14194 -0.00008 0.00000 -0.00142 -0.00144 2.14050 D57 3.09560 0.00001 0.00000 0.00098 0.00096 3.09657 D58 2.08067 -0.00008 0.00000 -0.00052 -0.00054 2.08013 D59 0.41408 -0.00008 0.00000 -0.00433 -0.00438 0.40970 D60 2.55502 -0.00014 0.00000 -0.00587 -0.00593 2.54908 D61 -2.73283 0.00005 0.00000 0.00184 0.00182 -2.73101 D62 2.53543 -0.00004 0.00000 0.00034 0.00031 2.53574 D63 0.86884 -0.00004 0.00000 -0.00347 -0.00353 0.86531 D64 3.00977 -0.00010 0.00000 -0.00501 -0.00508 3.00469 D65 -0.41387 0.00007 0.00000 0.00450 0.00454 -0.40933 D66 -0.86877 0.00004 0.00000 0.00380 0.00385 -0.86492 D67 -2.14714 -0.00006 0.00000 0.00115 0.00116 -2.14598 D68 0.00100 -0.00001 0.00000 0.00012 0.00012 0.00112 D69 -2.55461 0.00014 0.00000 0.00580 0.00587 -2.54874 D70 -3.00951 0.00011 0.00000 0.00511 0.00518 -3.00433 D71 1.99531 0.00002 0.00000 0.00245 0.00248 1.99779 D72 -2.13974 0.00007 0.00000 0.00143 0.00144 -2.13830 D73 -3.09772 0.00000 0.00000 -0.00085 -0.00083 -3.09855 D74 2.73056 -0.00004 0.00000 -0.00154 -0.00152 2.72904 D75 1.45220 -0.00013 0.00000 -0.00420 -0.00421 1.44798 D76 -2.68285 -0.00008 0.00000 -0.00523 -0.00525 -2.68811 D77 -2.08270 0.00009 0.00000 0.00092 0.00095 -2.08176 D78 -2.53760 0.00006 0.00000 0.00023 0.00025 -2.53735 D79 2.46722 -0.00003 0.00000 -0.00243 -0.00244 2.46478 D80 -1.66783 0.00002 0.00000 -0.00345 -0.00348 -1.67131 D81 2.01730 0.00007 0.00000 -0.00017 -0.00011 2.01719 D82 0.94779 -0.00034 0.00000 -0.01108 -0.01126 0.93653 D83 0.41385 -0.00007 0.00000 -0.00450 -0.00455 0.40931 D84 0.86859 -0.00004 0.00000 -0.00380 -0.00385 0.86474 D85 2.14859 0.00006 0.00000 -0.00118 -0.00119 2.14741 D86 0.00061 0.00001 0.00000 -0.00018 -0.00018 0.00043 D87 2.55521 -0.00014 0.00000 -0.00582 -0.00589 2.54932 D88 3.00995 -0.00011 0.00000 -0.00512 -0.00519 3.00476 D89 -1.99323 -0.00002 0.00000 -0.00249 -0.00253 -1.99576 D90 2.14197 -0.00007 0.00000 -0.00150 -0.00152 2.14045 D91 3.09563 0.00001 0.00000 0.00090 0.00087 3.09651 D92 -2.73282 0.00004 0.00000 0.00160 0.00157 -2.73125 D93 -1.45281 0.00013 0.00000 0.00422 0.00424 -1.44858 D94 2.68239 0.00008 0.00000 0.00522 0.00524 2.68763 D95 2.08082 -0.00009 0.00000 -0.00087 -0.00089 2.07992 D96 2.53555 -0.00006 0.00000 -0.00017 -0.00019 2.53536 D97 -2.46763 0.00004 0.00000 0.00246 0.00247 -2.46516 D98 1.66757 -0.00002 0.00000 0.00345 0.00348 1.67105 D99 -2.01908 -0.00007 0.00000 0.00025 0.00019 -2.01889 D100 -0.94633 0.00033 0.00000 0.01103 0.01121 -0.93512 D101 -0.00030 0.00000 0.00000 0.00009 0.00008 -0.00022 D102 0.39546 0.00019 0.00000 0.00385 0.00388 0.39934 D103 2.27391 0.00056 0.00000 0.02161 0.02157 2.29548 D104 -1.33414 -0.00037 0.00000 -0.02078 -0.02074 -1.35488 D105 -0.34244 -0.00015 0.00000 -0.00405 -0.00406 -0.34650 D106 0.05332 0.00005 0.00000 -0.00028 -0.00026 0.05306 D107 1.93177 0.00042 0.00000 0.01747 0.01743 1.94920 D108 -1.67628 -0.00052 0.00000 -0.02492 -0.02488 -1.70116 D109 -2.02205 -0.00009 0.00000 0.00062 0.00061 -2.02144 D110 -1.62629 0.00010 0.00000 0.00439 0.00441 -1.62187 D111 0.25216 0.00047 0.00000 0.02215 0.02210 0.27426 D112 2.92729 -0.00046 0.00000 -0.02024 -0.02021 2.90709 D113 0.84454 -0.00045 0.00000 -0.01943 -0.01942 0.82511 D114 1.24030 -0.00026 0.00000 -0.01566 -0.01562 1.22468 D115 3.11875 0.00011 0.00000 0.00210 0.00207 3.12081 D116 -0.48931 -0.00082 0.00000 -0.04029 -0.04024 -0.52955 D117 -0.00050 0.00000 0.00000 -0.00007 -0.00007 -0.00056 D118 -0.39798 -0.00019 0.00000 -0.00383 -0.00386 -0.40184 D119 -2.27495 -0.00056 0.00000 -0.02160 -0.02156 -2.29651 D120 1.33295 0.00037 0.00000 0.02079 0.02075 1.35370 D121 0.34118 0.00015 0.00000 0.00409 0.00410 0.34528 D122 -0.05630 -0.00004 0.00000 0.00032 0.00030 -0.05600 D123 -1.93327 -0.00041 0.00000 -0.01745 -0.01740 -1.95067 D124 1.67463 0.00052 0.00000 0.02494 0.02491 1.69954 D125 2.02195 0.00009 0.00000 -0.00062 -0.00061 2.02134 D126 1.62447 -0.00010 0.00000 -0.00438 -0.00440 1.62007 D127 -0.25250 -0.00047 0.00000 -0.02215 -0.02211 -0.27461 D128 -2.92779 0.00046 0.00000 0.02024 0.02021 -2.90758 D129 -0.84464 0.00045 0.00000 0.01943 0.01942 -0.82521 D130 -1.24212 0.00026 0.00000 0.01566 0.01563 -1.22649 D131 -3.11909 -0.00011 0.00000 -0.00211 -0.00207 -3.12116 D132 0.48881 0.00082 0.00000 0.04028 0.04024 0.52905 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050853 0.001800 NO RMS Displacement 0.008525 0.001200 NO Predicted change in Energy=-2.041278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425925 -0.000825 -0.304566 2 1 0 -1.788999 -0.001559 -1.316731 3 6 0 -1.044187 1.207243 0.249404 4 1 0 -1.345203 2.125109 -0.221411 5 1 0 -0.886300 1.279901 1.308621 6 6 0 -1.042779 -1.207973 0.250435 7 1 0 -1.342994 -2.126695 -0.219197 8 1 0 -0.883960 -1.279299 1.309605 9 6 0 1.425351 0.000453 0.304844 10 1 0 1.787313 0.000183 1.317480 11 6 0 1.043028 1.208137 -0.249540 12 1 0 1.342931 2.126242 0.221440 13 1 0 0.886088 1.279600 -1.308989 14 6 0 1.044006 -1.207089 -0.250515 15 1 0 1.344825 -2.125444 0.219399 16 1 0 0.886690 -1.277649 -1.309982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075314 0.000000 3 C 1.382763 2.113935 0.000000 4 H 2.129090 2.432981 1.074595 0.000000 5 H 2.129279 3.057691 1.073382 1.807198 0.000000 6 C 1.382763 2.113832 2.415217 3.379872 2.708092 7 H 2.129199 2.433044 3.379942 4.251805 3.761342 8 H 2.129265 3.057671 2.707875 3.761216 2.559201 9 C 2.915674 3.600215 2.749187 3.530875 2.826355 10 H 3.599435 4.441742 3.258093 4.086093 2.964112 11 C 2.749608 3.259239 2.146022 2.558374 2.480992 12 H 3.530957 4.086868 2.558060 2.724368 2.620634 13 H 2.827323 2.966061 2.481891 2.622284 3.161208 14 C 2.749282 3.258225 3.231016 4.100330 3.513133 15 H 3.530665 4.085515 4.100619 5.049531 4.214344 16 H 2.826540 2.964416 3.512073 4.212493 4.067141 6 7 8 9 10 6 C 0.000000 7 H 1.074584 0.000000 8 H 1.073383 1.807215 0.000000 9 C 2.748622 3.530313 2.824930 0.000000 10 H 3.256939 4.084581 2.961897 1.075384 0.000000 11 C 3.230814 4.100625 3.511631 1.382755 2.113922 12 H 4.099932 5.049339 4.211990 2.129020 2.432881 13 H 3.512883 4.214178 4.066702 2.128726 3.057361 14 C 2.146072 2.558207 2.481178 1.382753 2.113911 15 H 2.558001 2.723368 2.621449 2.129137 2.433078 16 H 2.482460 2.623391 3.161873 2.128700 3.057374 11 12 13 14 15 11 C 0.000000 12 H 1.074561 0.000000 13 H 1.073391 1.807684 0.000000 14 C 2.415226 3.379821 2.707198 0.000000 15 H 3.379903 4.251687 3.760416 1.074564 0.000000 16 H 2.707049 3.760304 2.557250 1.073404 1.807664 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 1.427030 -0.000860 0.299084 2 1 0 1.794000 -0.001602 1.309842 3 6 0 1.043189 1.207217 -0.253412 4 1 0 1.346039 2.125076 0.216239 5 1 0 0.881225 1.279878 -1.312013 6 6 0 1.041721 -1.208000 -0.254436 7 1 0 1.343720 -2.126728 0.214037 8 1 0 0.878821 -1.279322 -1.312986 9 6 0 -1.426572 0.000485 -0.299337 10 1 0 -1.792432 0.000223 -1.310572 11 6 0 -1.042088 1.208160 0.253568 12 1 0 -1.343781 2.126272 -0.216253 13 1 0 -0.881066 1.279620 1.312404 14 6 0 -1.043119 -1.207065 0.254549 15 1 0 -1.345768 -2.125414 -0.214201 16 1 0 -0.881725 -1.277629 1.313402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678558 3.7780841 2.3753935 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 228.9856575166 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) = -231.617173184 A.U. after 12 cycles Convg = 0.5344D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668752 -0.000028029 0.000473661 2 1 -0.000194057 0.000008966 -0.000431874 3 6 0.007843078 0.000474991 -0.002198444 4 1 0.000392472 0.000296904 -0.000147198 5 1 0.000406449 -0.000304462 -0.000116884 6 6 0.007848756 -0.000459213 -0.002234942 7 1 0.000380146 -0.000293420 -0.000156614 8 1 0.000395776 0.000296403 -0.000119498 9 6 0.000751503 -0.000006700 -0.000333130 10 1 0.000186620 -0.000000941 0.000393194 11 6 -0.007830133 0.000315840 0.002176834 12 1 -0.000392507 0.000329079 0.000099626 13 1 -0.000447670 -0.000189024 0.000131057 14 6 -0.007817172 -0.000309572 0.002208417 15 1 -0.000387812 -0.000317216 0.000112988 16 1 -0.000466697 0.000186394 0.000142809 ------------------------------------------------------------------- Cartesian Forces: Max 0.007848756 RMS 0.002369447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001747899 RMS 0.000360381 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 --- -0.02321 0.00547 0.01777 0.01871 0.02060 Eigenvalues --- 0.02492 0.03325 0.03786 0.03822 0.03953 Eigenvalues --- 0.04164 0.04202 0.04439 0.04932 0.04941 Eigenvalues --- 0.04968 0.05137 0.05663 0.05905 0.06189 Eigenvalues --- 0.06618 0.06642 0.06732 0.09517 0.09958 Eigenvalues --- 0.10322 0.10425 0.12443 0.25147 0.25342 Eigenvalues --- 0.25464 0.26570 0.27523 0.28016 0.28532 Eigenvalues --- 0.28641 0.32052 0.32614 0.32935 0.33394 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R14 R23 R21 1 0.31224 -0.31224 -0.23729 0.23727 0.23637 R12 R25 R16 R22 R13 1 -0.23635 0.16382 -0.16368 0.16114 -0.16095 RFO step: Lambda0=1.544341131D-10 Lambda=-3.02153314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00856331 RMS(Int)= 0.00010089 Iteration 2 RMS(Cart)= 0.00007244 RMS(Int)= 0.00006715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 0.00047 0.00000 0.00071 0.00071 2.03276 R2 2.61304 0.00077 0.00000 0.00468 0.00456 2.61761 R3 2.61304 0.00075 0.00000 0.00467 0.00456 2.61760 R4 5.19601 -0.00071 0.00000 -0.06473 -0.06470 5.13131 R5 5.34287 -0.00043 0.00000 -0.03792 -0.03787 5.30499 R6 5.19539 -0.00072 0.00000 -0.06474 -0.06471 5.13068 R7 5.34139 -0.00044 0.00000 -0.03794 -0.03790 5.30349 R8 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R9 2.02840 0.00030 0.00000 0.00134 0.00129 2.02969 R10 5.19521 -0.00071 0.00000 -0.06508 -0.06505 5.13016 R11 4.05539 -0.00175 0.00000 -0.10051 -0.10055 3.95485 R12 4.83403 -0.00109 0.00000 -0.07464 -0.07461 4.75942 R13 4.69009 -0.00100 0.00000 -0.06462 -0.06459 4.62550 R14 4.83463 -0.00110 0.00000 -0.07459 -0.07456 4.76006 R15 5.34104 -0.00044 0.00000 -0.03903 -0.03898 5.30206 R16 4.68840 -0.00101 0.00000 -0.06537 -0.06535 4.62304 R17 2.03067 0.00062 0.00000 0.00133 0.00126 2.03193 R18 2.02840 0.00030 0.00000 0.00135 0.00130 2.02970 R19 5.19414 -0.00071 0.00000 -0.06494 -0.06492 5.12922 R20 4.05549 -0.00175 0.00000 -0.10051 -0.10054 3.95494 R21 4.83392 -0.00109 0.00000 -0.07461 -0.07458 4.75934 R22 4.69117 -0.00101 0.00000 -0.06474 -0.06471 4.62646 R23 4.83431 -0.00109 0.00000 -0.07447 -0.07445 4.75986 R24 5.33834 -0.00044 0.00000 -0.03874 -0.03869 5.29965 R25 4.68875 -0.00101 0.00000 -0.06532 -0.06530 4.62345 R26 2.03218 0.00043 0.00000 0.00067 0.00067 2.03285 R27 2.61303 0.00078 0.00000 0.00467 0.00457 2.61759 R28 2.61302 0.00076 0.00000 0.00467 0.00457 2.61759 R29 2.03063 0.00063 0.00000 0.00133 0.00125 2.03188 R30 2.02842 0.00032 0.00000 0.00133 0.00129 2.02971 R31 2.03063 0.00062 0.00000 0.00133 0.00125 2.03188 R32 2.02844 0.00032 0.00000 0.00133 0.00129 2.02973 A1 2.06112 0.00000 0.00000 -0.00061 -0.00063 2.06048 A2 2.06095 0.00000 0.00000 -0.00060 -0.00061 2.06033 A3 1.89897 0.00007 0.00000 0.00183 0.00183 1.90080 A4 1.51279 -0.00003 0.00000 -0.00179 -0.00178 1.51100 A5 1.89816 0.00007 0.00000 0.00189 0.00189 1.90004 A6 1.51189 -0.00003 0.00000 -0.00174 -0.00173 1.51017 A7 2.12399 -0.00010 0.00000 -0.00464 -0.00485 2.11915 A8 1.69857 -0.00001 0.00000 -0.00413 -0.00410 1.69447 A9 1.88734 -0.00003 0.00000 -0.00517 -0.00521 1.88214 A10 1.69815 -0.00001 0.00000 -0.00408 -0.00405 1.69410 A11 1.88742 -0.00003 0.00000 -0.00516 -0.00520 1.88223 A12 0.90946 0.00039 0.00000 0.01262 0.01269 0.92216 A13 1.01346 0.00036 0.00000 0.01169 0.01172 1.02518 A14 1.01342 0.00036 0.00000 0.01169 0.01172 1.02514 A15 0.93869 0.00027 0.00000 0.00867 0.00866 0.94734 A16 2.08677 -0.00006 0.00000 -0.00555 -0.00571 2.08106 A17 2.08873 -0.00020 0.00000 -0.00496 -0.00514 2.08359 A18 1.44301 0.00001 0.00000 0.00412 0.00410 1.44711 A19 2.17379 0.00039 0.00000 0.01629 0.01639 2.19018 A20 1.99955 0.00003 0.00000 -0.00578 -0.00606 1.99348 A21 2.25933 0.00032 0.00000 0.01677 0.01684 2.27616 A22 1.52053 -0.00005 0.00000 0.00589 0.00585 1.52638 A23 1.48856 0.00002 0.00000 0.00479 0.00476 1.49332 A24 1.41942 0.00014 0.00000 0.00898 0.00894 1.42836 A25 2.09815 0.00042 0.00000 0.02009 0.02015 2.11830 A26 0.82258 0.00040 0.00000 0.01178 0.01187 0.83445 A27 0.83231 0.00032 0.00000 0.01153 0.01160 0.84391 A28 0.73309 0.00035 0.00000 0.01039 0.01045 0.74354 A29 2.08696 -0.00006 0.00000 -0.00556 -0.00572 2.08124 A30 2.08871 -0.00020 0.00000 -0.00496 -0.00515 2.08356 A31 1.44340 0.00001 0.00000 0.00407 0.00405 1.44745 A32 2.17350 0.00039 0.00000 0.01628 0.01637 2.18988 A33 1.99959 0.00003 0.00000 -0.00580 -0.00608 1.99351 A34 2.25932 0.00032 0.00000 0.01682 0.01689 2.27621 A35 1.51959 -0.00005 0.00000 0.00600 0.00596 1.52555 A36 1.48914 0.00002 0.00000 0.00481 0.00478 1.49392 A37 1.42026 0.00014 0.00000 0.00897 0.00893 1.42919 A38 2.09831 0.00042 0.00000 0.02013 0.02018 2.11850 A39 0.82275 0.00040 0.00000 0.01176 0.01185 0.83460 A40 0.83235 0.00032 0.00000 0.01152 0.01160 0.84394 A41 0.73302 0.00035 0.00000 0.01039 0.01046 0.74347 A42 0.90965 0.00039 0.00000 0.01272 0.01279 0.92244 A43 1.01421 0.00035 0.00000 0.01196 0.01199 1.02620 A44 1.89806 0.00007 0.00000 0.00175 0.00175 1.89981 A45 1.69865 -0.00001 0.00000 -0.00399 -0.00397 1.69469 A46 1.01411 0.00035 0.00000 0.01197 0.01200 1.02611 A47 0.93993 0.00025 0.00000 0.00908 0.00908 0.94901 A48 1.51174 -0.00003 0.00000 -0.00195 -0.00194 1.50980 A49 1.88851 -0.00004 0.00000 -0.00483 -0.00486 1.88366 A50 1.89734 0.00007 0.00000 0.00178 0.00177 1.89911 A51 1.69892 -0.00001 0.00000 -0.00399 -0.00397 1.69495 A52 1.51088 -0.00003 0.00000 -0.00192 -0.00191 1.50897 A53 1.88834 -0.00004 0.00000 -0.00480 -0.00483 1.88351 A54 2.06101 0.00000 0.00000 -0.00046 -0.00049 2.06053 A55 2.06100 0.00000 0.00000 -0.00051 -0.00053 2.06047 A56 2.12403 -0.00010 0.00000 -0.00482 -0.00501 2.11902 A57 0.82249 0.00040 0.00000 0.01173 0.01183 0.83431 A58 0.83256 0.00031 0.00000 0.01157 0.01165 0.84422 A59 1.44273 0.00001 0.00000 0.00400 0.00397 1.44669 A60 2.25886 0.00032 0.00000 0.01667 0.01674 2.27560 A61 0.73296 0.00035 0.00000 0.01044 0.01050 0.74346 A62 2.17334 0.00039 0.00000 0.01611 0.01620 2.18953 A63 1.52025 -0.00005 0.00000 0.00587 0.00583 1.52608 A64 1.42074 0.00013 0.00000 0.00944 0.00941 1.43015 A65 1.48775 0.00003 0.00000 0.00465 0.00461 1.49237 A66 2.09932 0.00041 0.00000 0.02064 0.02072 2.12003 A67 2.08671 -0.00005 0.00000 -0.00556 -0.00571 2.08100 A68 2.08782 -0.00018 0.00000 -0.00505 -0.00527 2.08255 A69 2.00042 0.00000 0.00000 -0.00579 -0.00606 1.99436 A70 0.82262 0.00040 0.00000 0.01173 0.01182 0.83444 A71 0.83260 0.00031 0.00000 0.01157 0.01165 0.84425 A72 1.44295 0.00001 0.00000 0.00400 0.00397 1.44692 A73 2.25890 0.00032 0.00000 0.01669 0.01676 2.27566 A74 0.73297 0.00035 0.00000 0.01042 0.01048 0.74345 A75 2.17285 0.00039 0.00000 0.01615 0.01624 2.18909 A76 1.51941 -0.00005 0.00000 0.00593 0.00589 1.52531 A77 1.42195 0.00012 0.00000 0.00935 0.00933 1.43128 A78 1.48839 0.00003 0.00000 0.00463 0.00459 1.49298 A79 2.09997 0.00040 0.00000 0.02057 0.02064 2.12062 A80 2.08690 -0.00006 0.00000 -0.00558 -0.00573 2.08117 A81 2.08776 -0.00018 0.00000 -0.00505 -0.00527 2.08249 A82 2.00036 0.00000 0.00000 -0.00578 -0.00605 1.99432 D1 0.27388 0.00029 0.00000 0.02146 0.02144 0.29531 D2 2.90666 -0.00021 0.00000 -0.01580 -0.01575 2.89091 D3 -2.02258 -0.00008 0.00000 0.00058 0.00057 -2.02200 D4 -1.62309 0.00010 0.00000 0.00434 0.00434 -1.61875 D5 3.12047 -0.00008 0.00000 -0.00130 -0.00130 3.11918 D6 -0.52993 -0.00058 0.00000 -0.03856 -0.03849 -0.56842 D7 0.82402 -0.00044 0.00000 -0.02218 -0.02216 0.80186 D8 1.22350 -0.00027 0.00000 -0.01843 -0.01839 1.20511 D9 2.29589 0.00037 0.00000 0.02079 0.02077 2.31666 D10 -1.35451 -0.00014 0.00000 -0.01648 -0.01642 -1.37093 D11 -0.00056 0.00000 0.00000 -0.00009 -0.00009 -0.00066 D12 0.39892 0.00018 0.00000 0.00366 0.00368 0.40260 D13 1.94949 0.00024 0.00000 0.01619 0.01617 1.96566 D14 -1.70091 -0.00027 0.00000 -0.02107 -0.02102 -1.72193 D15 -0.34696 -0.00013 0.00000 -0.00469 -0.00470 -0.35166 D16 0.05253 0.00005 0.00000 -0.00093 -0.00093 0.05160 D17 -0.27432 -0.00029 0.00000 -0.02148 -0.02145 -0.29578 D18 -2.90759 0.00022 0.00000 0.01589 0.01584 -2.89174 D19 2.02244 0.00008 0.00000 -0.00056 -0.00055 2.02188 D20 1.62121 -0.00009 0.00000 -0.00423 -0.00424 1.61697 D21 -3.12095 0.00008 0.00000 0.00129 0.00128 -3.11966 D22 0.52898 0.00059 0.00000 0.03865 0.03858 0.56755 D23 -0.82419 0.00044 0.00000 0.02220 0.02218 -0.80200 D24 -1.22541 0.00027 0.00000 0.01853 0.01850 -1.20692 D25 -2.29698 -0.00037 0.00000 -0.02077 -0.02075 -2.31773 D26 1.35295 0.00014 0.00000 0.01660 0.01654 1.36949 D27 -0.00022 0.00000 0.00000 0.00015 0.00015 -0.00007 D28 -0.40144 -0.00017 0.00000 -0.00352 -0.00354 -0.40498 D29 -1.95100 -0.00024 0.00000 -0.01615 -0.01612 -1.96712 D30 1.69893 0.00027 0.00000 0.02121 0.02117 1.72010 D31 0.34577 0.00013 0.00000 0.00476 0.00478 0.35054 D32 -0.05546 -0.00004 0.00000 0.00110 0.00109 -0.05437 D33 1.44754 -0.00014 0.00000 -0.00467 -0.00471 1.44283 D34 2.46405 0.00001 0.00000 -0.00145 -0.00146 2.46259 D35 -2.14670 -0.00003 0.00000 0.00168 0.00170 -2.14501 D36 1.99757 -0.00008 0.00000 -0.00060 -0.00060 1.99697 D37 -2.68851 -0.00011 0.00000 -0.00665 -0.00670 -2.69521 D38 -1.67200 0.00004 0.00000 -0.00343 -0.00345 -1.67545 D39 0.00043 0.00000 0.00000 -0.00030 -0.00029 0.00014 D40 -2.13848 -0.00005 0.00000 -0.00258 -0.00259 -2.14107 D41 -3.09866 -0.00001 0.00000 -0.00087 -0.00087 -3.09953 D42 -2.08215 0.00014 0.00000 0.00235 0.00238 -2.07977 D43 -0.40971 0.00010 0.00000 0.00548 0.00554 -0.40418 D44 -2.54863 0.00005 0.00000 0.00320 0.00324 -2.54538 D45 2.72882 -0.00004 0.00000 -0.00198 -0.00199 2.72683 D46 -2.53786 0.00012 0.00000 0.00125 0.00127 -2.53659 D47 -0.86542 0.00008 0.00000 0.00437 0.00442 -0.86100 D48 -3.00434 0.00003 0.00000 0.00209 0.00213 -3.00221 D49 -1.44798 0.00014 0.00000 0.00466 0.00470 -1.44328 D50 -2.46441 -0.00001 0.00000 0.00146 0.00147 -2.46295 D51 2.14834 0.00002 0.00000 -0.00183 -0.00184 2.14650 D52 -1.99546 0.00007 0.00000 0.00045 0.00045 -1.99501 D53 2.68798 0.00012 0.00000 0.00666 0.00671 2.69469 D54 1.67155 -0.00003 0.00000 0.00345 0.00348 1.67502 D55 0.00112 0.00000 0.00000 0.00017 0.00017 0.00129 D56 2.14050 0.00005 0.00000 0.00245 0.00246 2.14296 D57 3.09657 0.00002 0.00000 0.00100 0.00101 3.09757 D58 2.08013 -0.00013 0.00000 -0.00220 -0.00223 2.07790 D59 0.40970 -0.00010 0.00000 -0.00548 -0.00554 0.40417 D60 2.54908 -0.00005 0.00000 -0.00320 -0.00324 2.54584 D61 -2.73101 0.00004 0.00000 0.00211 0.00212 -2.72889 D62 2.53574 -0.00011 0.00000 -0.00110 -0.00112 2.53462 D63 0.86531 -0.00008 0.00000 -0.00438 -0.00443 0.86088 D64 3.00469 -0.00003 0.00000 -0.00210 -0.00213 3.00256 D65 -0.40933 0.00010 0.00000 0.00576 0.00581 -0.40352 D66 -0.86492 0.00008 0.00000 0.00468 0.00473 -0.86019 D67 -2.14598 -0.00002 0.00000 0.00204 0.00205 -2.14393 D68 0.00112 0.00000 0.00000 0.00017 0.00017 0.00129 D69 -2.54874 0.00006 0.00000 0.00329 0.00333 -2.54541 D70 -3.00433 0.00004 0.00000 0.00222 0.00225 -3.00208 D71 1.99779 -0.00007 0.00000 -0.00043 -0.00043 1.99737 D72 -2.13830 -0.00004 0.00000 -0.00230 -0.00231 -2.14061 D73 -3.09855 -0.00001 0.00000 -0.00069 -0.00069 -3.09924 D74 2.72904 -0.00003 0.00000 -0.00176 -0.00177 2.72727 D75 1.44798 -0.00013 0.00000 -0.00441 -0.00445 1.44353 D76 -2.68811 -0.00011 0.00000 -0.00628 -0.00633 -2.69444 D77 -2.08176 0.00013 0.00000 0.00246 0.00249 -2.07927 D78 -2.53735 0.00011 0.00000 0.00139 0.00141 -2.53594 D79 2.46478 0.00001 0.00000 -0.00126 -0.00127 2.46351 D80 -1.67131 0.00003 0.00000 -0.00313 -0.00315 -1.67446 D81 2.01719 0.00014 0.00000 0.00191 0.00196 2.01915 D82 0.93653 -0.00036 0.00000 -0.01228 -0.01243 0.92411 D83 0.40931 -0.00010 0.00000 -0.00575 -0.00581 0.40350 D84 0.86474 -0.00008 0.00000 -0.00467 -0.00472 0.86002 D85 2.14741 0.00002 0.00000 -0.00210 -0.00211 2.14529 D86 0.00043 0.00000 0.00000 -0.00030 -0.00029 0.00014 D87 2.54932 -0.00006 0.00000 -0.00330 -0.00334 2.54598 D88 3.00476 -0.00004 0.00000 -0.00222 -0.00225 3.00251 D89 -1.99576 0.00006 0.00000 0.00036 0.00035 -1.99541 D90 2.14045 0.00004 0.00000 0.00216 0.00217 2.14262 D91 3.09651 0.00002 0.00000 0.00083 0.00083 3.09733 D92 -2.73125 0.00004 0.00000 0.00191 0.00191 -2.72933 D93 -1.44858 0.00014 0.00000 0.00448 0.00452 -1.44406 D94 2.68763 0.00011 0.00000 0.00628 0.00634 2.69397 D95 2.07992 -0.00013 0.00000 -0.00234 -0.00237 2.07755 D96 2.53536 -0.00011 0.00000 -0.00126 -0.00129 2.53407 D97 -2.46516 -0.00001 0.00000 0.00131 0.00132 -2.46384 D98 1.67105 -0.00003 0.00000 0.00311 0.00314 1.67419 D99 -2.01889 -0.00014 0.00000 -0.00178 -0.00182 -2.02072 D100 -0.93512 0.00036 0.00000 0.01219 0.01234 -0.92278 D101 -0.00022 0.00000 0.00000 0.00015 0.00015 -0.00007 D102 0.39934 0.00017 0.00000 0.00391 0.00393 0.40327 D103 2.29548 0.00037 0.00000 0.02082 0.02080 2.31628 D104 -1.35488 -0.00014 0.00000 -0.01665 -0.01659 -1.37147 D105 -0.34650 -0.00013 0.00000 -0.00441 -0.00442 -0.35092 D106 0.05306 0.00004 0.00000 -0.00064 -0.00064 0.05242 D107 1.94920 0.00024 0.00000 0.01626 0.01624 1.96544 D108 -1.70116 -0.00027 0.00000 -0.02120 -0.02115 -1.72232 D109 -2.02144 -0.00008 0.00000 0.00081 0.00080 -2.02063 D110 -1.62187 0.00009 0.00000 0.00458 0.00458 -1.61729 D111 0.27426 0.00029 0.00000 0.02149 0.02146 0.29572 D112 2.90709 -0.00022 0.00000 -0.01598 -0.01593 2.89115 D113 0.82511 -0.00045 0.00000 -0.02168 -0.02166 0.80345 D114 1.22468 -0.00028 0.00000 -0.01792 -0.01789 1.20679 D115 3.12081 -0.00008 0.00000 -0.00101 -0.00101 3.11981 D116 -0.52955 -0.00059 0.00000 -0.03848 -0.03840 -0.56795 D117 -0.00056 0.00000 0.00000 -0.00009 -0.00009 -0.00066 D118 -0.40184 -0.00017 0.00000 -0.00379 -0.00381 -0.40564 D119 -2.29651 -0.00037 0.00000 -0.02079 -0.02078 -2.31729 D120 1.35370 0.00014 0.00000 0.01669 0.01663 1.37034 D121 0.34528 0.00013 0.00000 0.00449 0.00450 0.34978 D122 -0.05600 -0.00004 0.00000 0.00079 0.00079 -0.05521 D123 -1.95067 -0.00024 0.00000 -0.01621 -0.01618 -1.96685 D124 1.69954 0.00027 0.00000 0.02128 0.02123 1.72077 D125 2.02134 0.00008 0.00000 -0.00081 -0.00080 2.02054 D126 1.62007 -0.00009 0.00000 -0.00450 -0.00451 1.61556 D127 -0.27461 -0.00029 0.00000 -0.02151 -0.02148 -0.29609 D128 -2.90758 0.00022 0.00000 0.01598 0.01593 -2.89165 D129 -0.82521 0.00045 0.00000 0.02168 0.02166 -0.80355 D130 -1.22649 0.00028 0.00000 0.01798 0.01795 -1.20854 D131 -3.12116 0.00008 0.00000 0.00098 0.00098 -3.12018 D132 0.52905 0.00059 0.00000 0.03847 0.03839 0.56744 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049533 0.001800 NO RMS Displacement 0.008560 0.001200 NO Predicted change in Energy=-1.376039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413630 -0.000820 -0.304652 2 1 0 -1.777787 -0.001509 -1.316826 3 6 0 -1.017984 1.207702 0.244580 4 1 0 -1.329648 2.124294 -0.223294 5 1 0 -0.873605 1.281889 1.306308 6 6 0 -1.016607 -1.208450 0.245537 7 1 0 -1.327500 -2.125868 -0.221204 8 1 0 -0.871379 -1.281387 1.307241 9 6 0 1.412834 0.000478 0.305163 10 1 0 1.775645 0.000218 1.317871 11 6 0 1.016817 1.208552 -0.244769 12 1 0 1.327336 2.125440 0.223207 13 1 0 0.873866 1.281326 -1.306798 14 6 0 1.017799 -1.207508 -0.245663 15 1 0 1.329263 -2.124589 0.221307 16 1 0 0.874465 -1.279433 -1.307711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075689 0.000000 3 C 1.385178 2.116006 0.000000 4 H 2.128327 2.432216 1.075258 0.000000 5 H 2.128887 3.057039 1.074065 1.804800 0.000000 6 C 1.385173 2.115911 2.416153 3.380085 2.710622 7 H 2.128430 2.432293 3.380155 4.250163 3.761931 8 H 2.128871 3.057024 2.710408 3.761810 2.563278 9 C 2.891501 3.579234 2.714763 3.508713 2.805728 10 H 3.578276 4.423631 3.227125 4.065678 2.943016 11 C 2.715371 3.228523 2.092815 2.518916 2.446408 12 H 3.508919 4.066621 2.518576 2.694240 2.593998 13 H 2.807282 2.945680 2.447711 2.596160 3.143562 14 C 2.715037 3.227557 3.196559 4.075771 3.490433 15 H 3.508631 4.065352 4.076062 5.031946 4.199280 16 H 2.806485 2.944081 3.489529 4.197550 4.055763 6 7 8 9 10 6 C 0.000000 7 H 1.075249 0.000000 8 H 1.074070 1.804811 0.000000 9 C 2.714267 3.508254 2.804455 0.000000 10 H 3.226058 4.064297 2.940979 1.075737 0.000000 11 C 3.196422 4.076118 3.489100 1.385171 2.116067 12 H 4.075462 5.031827 4.197136 2.128260 2.432250 13 H 3.490360 4.199226 4.055438 2.128257 3.056687 14 C 2.092866 2.518812 2.446623 1.385169 2.116027 15 H 2.518533 2.693364 2.594816 2.128363 2.432389 16 H 2.448218 2.597229 3.144193 2.128233 3.056683 11 12 13 14 15 11 C 0.000000 12 H 1.075225 0.000000 13 H 1.074074 1.805292 0.000000 14 C 2.416061 3.379970 2.709431 0.000000 15 H 3.380042 4.250030 3.760685 1.075225 0.000000 16 H 2.709276 3.760580 2.560759 1.074087 1.805277 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 1.416298 -0.000804 0.291606 2 1 0 1.789792 -0.001485 1.300373 3 6 0 1.015580 1.207711 -0.253951 4 1 0 1.331542 2.124308 0.211021 5 1 0 0.861397 1.281893 -1.314300 6 6 0 1.014224 -1.208441 -0.254887 7 1 0 1.329427 -2.125854 0.208965 8 1 0 0.859193 -1.281384 -1.315204 9 6 0 -1.415680 0.000457 -0.292068 10 1 0 -1.787832 0.000189 -1.301381 11 6 0 -1.014612 1.208538 0.254178 12 1 0 -1.329453 2.125421 -0.210913 13 1 0 -0.861856 1.281317 1.314840 14 6 0 -1.015557 -1.207522 0.255089 15 1 0 -1.331312 -2.124609 -0.208980 16 1 0 -0.862416 -1.279441 1.315767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5707039 3.8917240 2.4177068 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 230.1649830027 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) = -231.618524183 A.U. after 9 cycles Convg = 0.9798D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001413834 -0.000021347 -0.000008785 2 1 -0.000177291 0.000007936 -0.000162660 3 6 0.004635706 0.000076073 -0.001302133 4 1 0.000612073 0.000206407 -0.000174425 5 1 0.000478467 -0.000267978 -0.000323246 6 6 0.004639431 -0.000065592 -0.001330155 7 1 0.000602903 -0.000202347 -0.000185557 8 1 0.000472071 0.000260423 -0.000329240 9 6 0.001519711 -0.000008530 0.000088033 10 1 0.000166064 0.000002565 0.000139127 11 6 -0.004598507 -0.000091087 0.001302363 12 1 -0.000617417 0.000239522 0.000127170 13 1 -0.000550768 -0.000147447 0.000339368 14 6 -0.004586589 0.000098995 0.001328822 15 1 -0.000613472 -0.000230831 0.000140150 16 1 -0.000568546 0.000143235 0.000351168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639431 RMS 0.001443924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001007785 RMS 0.000226136 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 --- -0.02311 0.00599 0.01761 0.01880 0.02051 Eigenvalues --- 0.02448 0.03289 0.03755 0.03779 0.03982 Eigenvalues --- 0.04179 0.04183 0.04441 0.04925 0.04941 Eigenvalues --- 0.04960 0.05166 0.05707 0.05934 0.06162 Eigenvalues --- 0.06691 0.06711 0.06763 0.09560 0.10028 Eigenvalues --- 0.10367 0.10475 0.12579 0.24949 0.25159 Eigenvalues --- 0.25230 0.26419 0.27267 0.27784 0.28268 Eigenvalues --- 0.28459 0.31916 0.32484 0.32745 0.33257 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R12 1 -0.31292 0.31289 -0.23704 0.23700 -0.23607 R21 R25 R16 R22 R13 1 0.23607 0.16381 -0.16369 0.16113 -0.16097 RFO step: Lambda0=1.238429949D-10 Lambda=-1.33144012D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00869420 RMS(Int)= 0.00009985 Iteration 2 RMS(Cart)= 0.00007031 RMS(Int)= 0.00006642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03276 0.00021 0.00000 0.00045 0.00045 2.03321 R2 2.61761 0.00041 0.00000 0.00485 0.00476 2.62237 R3 2.61760 0.00040 0.00000 0.00483 0.00475 2.62234 R4 5.13131 -0.00027 0.00000 -0.05982 -0.05980 5.07151 R5 5.30499 -0.00029 0.00000 -0.04007 -0.04000 5.26499 R6 5.13068 -0.00027 0.00000 -0.05982 -0.05980 5.07088 R7 5.30349 -0.00030 0.00000 -0.04011 -0.04004 5.26345 R8 2.03194 0.00035 0.00000 0.00080 0.00070 2.03264 R9 2.02969 0.00009 0.00000 0.00077 0.00070 2.03039 R10 5.13016 -0.00025 0.00000 -0.06000 -0.05999 5.07017 R11 3.95485 -0.00101 0.00000 -0.09864 -0.09869 3.85616 R12 4.75942 -0.00075 0.00000 -0.07617 -0.07614 4.68328 R13 4.62550 -0.00077 0.00000 -0.06912 -0.06909 4.55642 R14 4.76006 -0.00075 0.00000 -0.07597 -0.07594 4.68412 R15 5.30206 -0.00030 0.00000 -0.04090 -0.04084 5.26122 R16 4.62304 -0.00076 0.00000 -0.06941 -0.06939 4.55365 R17 2.03193 0.00035 0.00000 0.00080 0.00071 2.03263 R18 2.02970 0.00009 0.00000 0.00078 0.00070 2.03040 R19 5.12922 -0.00026 0.00000 -0.05982 -0.05981 5.06941 R20 3.95494 -0.00101 0.00000 -0.09866 -0.09871 3.85623 R21 4.75934 -0.00075 0.00000 -0.07613 -0.07610 4.68323 R22 4.62646 -0.00078 0.00000 -0.06936 -0.06933 4.55713 R23 4.75986 -0.00074 0.00000 -0.07583 -0.07580 4.68406 R24 5.29965 -0.00030 0.00000 -0.04052 -0.04046 5.25920 R25 4.62345 -0.00076 0.00000 -0.06942 -0.06940 4.55405 R26 2.03285 0.00019 0.00000 0.00039 0.00039 2.03324 R27 2.61759 0.00040 0.00000 0.00481 0.00473 2.62232 R28 2.61759 0.00039 0.00000 0.00479 0.00471 2.62230 R29 2.03188 0.00036 0.00000 0.00084 0.00074 2.03262 R30 2.02971 0.00012 0.00000 0.00076 0.00069 2.03040 R31 2.03188 0.00036 0.00000 0.00084 0.00074 2.03262 R32 2.02973 0.00012 0.00000 0.00076 0.00069 2.03042 A1 2.06048 0.00005 0.00000 -0.00022 -0.00024 2.06024 A2 2.06033 0.00006 0.00000 -0.00018 -0.00020 2.06013 A3 1.90080 0.00009 0.00000 0.00257 0.00257 1.90337 A4 1.51100 0.00004 0.00000 -0.00095 -0.00094 1.51006 A5 1.90004 0.00009 0.00000 0.00268 0.00268 1.90272 A6 1.51017 0.00004 0.00000 -0.00085 -0.00084 1.50933 A7 2.11915 -0.00020 0.00000 -0.00653 -0.00677 2.11238 A8 1.69447 -0.00014 0.00000 -0.00604 -0.00603 1.68844 A9 1.88214 -0.00013 0.00000 -0.00698 -0.00702 1.87512 A10 1.69410 -0.00014 0.00000 -0.00596 -0.00595 1.68814 A11 1.88223 -0.00013 0.00000 -0.00697 -0.00701 1.87521 A12 0.92216 0.00014 0.00000 0.01154 0.01159 0.93374 A13 1.02518 0.00015 0.00000 0.01087 0.01090 1.03607 A14 1.02514 0.00015 0.00000 0.01087 0.01089 1.03603 A15 0.94734 0.00012 0.00000 0.00809 0.00809 0.95543 A16 2.08106 -0.00008 0.00000 -0.00485 -0.00501 2.07604 A17 2.08359 -0.00008 0.00000 -0.00577 -0.00592 2.07767 A18 1.44711 0.00014 0.00000 0.00602 0.00601 1.45312 A19 2.19018 0.00033 0.00000 0.01822 0.01834 2.20852 A20 1.99348 0.00005 0.00000 -0.00517 -0.00538 1.98811 A21 2.27616 0.00008 0.00000 0.01451 0.01456 2.29073 A22 1.52638 -0.00012 0.00000 0.00311 0.00307 1.52945 A23 1.49332 -0.00007 0.00000 0.00352 0.00348 1.49680 A24 1.42836 0.00000 0.00000 0.00665 0.00659 1.43495 A25 2.11830 0.00017 0.00000 0.01766 0.01775 2.13604 A26 0.83445 0.00021 0.00000 0.01183 0.01192 0.84637 A27 0.84391 0.00018 0.00000 0.01139 0.01148 0.85539 A28 0.74354 0.00022 0.00000 0.01105 0.01114 0.75468 A29 2.08124 -0.00008 0.00000 -0.00486 -0.00503 2.07621 A30 2.08356 -0.00008 0.00000 -0.00578 -0.00592 2.07764 A31 1.44745 0.00014 0.00000 0.00596 0.00595 1.45340 A32 2.18988 0.00033 0.00000 0.01822 0.01834 2.20822 A33 1.99351 0.00005 0.00000 -0.00519 -0.00540 1.98811 A34 2.27621 0.00008 0.00000 0.01457 0.01462 2.29083 A35 1.52555 -0.00011 0.00000 0.00327 0.00322 1.52877 A36 1.49392 -0.00007 0.00000 0.00353 0.00348 1.49741 A37 1.42919 0.00000 0.00000 0.00659 0.00653 1.43572 A38 2.11850 0.00017 0.00000 0.01768 0.01777 2.13626 A39 0.83460 0.00021 0.00000 0.01180 0.01189 0.84650 A40 0.84394 0.00018 0.00000 0.01139 0.01147 0.85542 A41 0.74347 0.00022 0.00000 0.01106 0.01115 0.75462 A42 0.92244 0.00015 0.00000 0.01163 0.01167 0.93411 A43 1.02620 0.00013 0.00000 0.01093 0.01096 1.03716 A44 1.89981 0.00009 0.00000 0.00247 0.00247 1.90228 A45 1.69469 -0.00014 0.00000 -0.00595 -0.00594 1.68875 A46 1.02611 0.00013 0.00000 0.01095 0.01098 1.03709 A47 0.94901 0.00009 0.00000 0.00811 0.00811 0.95712 A48 1.50980 0.00005 0.00000 -0.00111 -0.00110 1.50870 A49 1.88366 -0.00015 0.00000 -0.00690 -0.00693 1.87672 A50 1.89911 0.00009 0.00000 0.00254 0.00254 1.90165 A51 1.69495 -0.00014 0.00000 -0.00596 -0.00595 1.68900 A52 1.50897 0.00005 0.00000 -0.00102 -0.00102 1.50795 A53 1.88351 -0.00015 0.00000 -0.00686 -0.00690 1.87661 A54 2.06053 0.00006 0.00000 -0.00010 -0.00013 2.06040 A55 2.06047 0.00006 0.00000 -0.00013 -0.00015 2.06031 A56 2.11902 -0.00021 0.00000 -0.00669 -0.00691 2.11211 A57 0.83431 0.00021 0.00000 0.01178 0.01187 0.84618 A58 0.84422 0.00016 0.00000 0.01133 0.01142 0.85563 A59 1.44669 0.00014 0.00000 0.00596 0.00595 1.45264 A60 2.27560 0.00007 0.00000 0.01434 0.01439 2.28999 A61 0.74346 0.00022 0.00000 0.01113 0.01122 0.75468 A62 2.18953 0.00033 0.00000 0.01809 0.01821 2.20774 A63 1.52608 -0.00012 0.00000 0.00301 0.00297 1.52905 A64 1.43015 -0.00003 0.00000 0.00674 0.00669 1.43684 A65 1.49237 -0.00005 0.00000 0.00347 0.00342 1.49579 A66 2.12003 0.00015 0.00000 0.01791 0.01800 2.13804 A67 2.08100 -0.00007 0.00000 -0.00480 -0.00496 2.07604 A68 2.08255 -0.00003 0.00000 -0.00546 -0.00563 2.07692 A69 1.99436 0.00000 0.00000 -0.00552 -0.00571 1.98865 A70 0.83444 0.00021 0.00000 0.01176 0.01185 0.84629 A71 0.84425 0.00016 0.00000 0.01133 0.01141 0.85567 A72 1.44692 0.00015 0.00000 0.00596 0.00595 1.45287 A73 2.27566 0.00007 0.00000 0.01436 0.01442 2.29008 A74 0.74345 0.00022 0.00000 0.01112 0.01121 0.75465 A75 2.18909 0.00034 0.00000 0.01817 0.01828 2.20737 A76 1.52531 -0.00012 0.00000 0.00311 0.00307 1.52838 A77 1.43128 -0.00003 0.00000 0.00657 0.00652 1.43780 A78 1.49298 -0.00005 0.00000 0.00343 0.00339 1.49637 A79 2.12062 0.00014 0.00000 0.01778 0.01787 2.13848 A80 2.08117 -0.00007 0.00000 -0.00482 -0.00498 2.07619 A81 2.08249 -0.00003 0.00000 -0.00545 -0.00562 2.07688 A82 1.99432 0.00000 0.00000 -0.00550 -0.00570 1.98862 D1 0.29531 0.00012 0.00000 0.02035 0.02034 0.31565 D2 2.89091 -0.00008 0.00000 -0.01288 -0.01283 2.87808 D3 -2.02200 -0.00004 0.00000 0.00077 0.00076 -2.02124 D4 -1.61875 0.00009 0.00000 0.00487 0.00487 -1.61387 D5 3.11918 -0.00020 0.00000 -0.00439 -0.00434 3.11484 D6 -0.56842 -0.00040 0.00000 -0.03761 -0.03751 -0.60592 D7 0.80186 -0.00035 0.00000 -0.02397 -0.02392 0.77794 D8 1.20511 -0.00023 0.00000 -0.01987 -0.01980 1.18531 D9 2.31666 0.00016 0.00000 0.01954 0.01953 2.33619 D10 -1.37093 -0.00005 0.00000 -0.01369 -0.01364 -1.38457 D11 -0.00066 0.00000 0.00000 -0.00004 -0.00004 -0.00070 D12 0.40260 0.00013 0.00000 0.00406 0.00407 0.40667 D13 1.96566 0.00012 0.00000 0.01529 0.01527 1.98094 D14 -1.72193 -0.00008 0.00000 -0.01793 -0.01789 -1.73982 D15 -0.35166 -0.00004 0.00000 -0.00429 -0.00430 -0.35596 D16 0.05160 0.00009 0.00000 -0.00019 -0.00019 0.05141 D17 -0.29578 -0.00012 0.00000 -0.02036 -0.02034 -0.31612 D18 -2.89174 0.00009 0.00000 0.01299 0.01295 -2.87880 D19 2.02188 0.00004 0.00000 -0.00074 -0.00074 2.02115 D20 1.61697 -0.00009 0.00000 -0.00468 -0.00468 1.61229 D21 -3.11966 0.00020 0.00000 0.00439 0.00434 -3.11532 D22 0.56755 0.00040 0.00000 0.03773 0.03763 0.60518 D23 -0.80200 0.00035 0.00000 0.02400 0.02395 -0.77806 D24 -1.20692 0.00023 0.00000 0.02006 0.02000 -1.18691 D25 -2.31773 -0.00016 0.00000 -0.01948 -0.01947 -2.33720 D26 1.36949 0.00005 0.00000 0.01387 0.01382 1.38331 D27 -0.00007 0.00000 0.00000 0.00014 0.00014 0.00007 D28 -0.40498 -0.00012 0.00000 -0.00380 -0.00381 -0.40879 D29 -1.96712 -0.00012 0.00000 -0.01519 -0.01517 -1.98229 D30 1.72010 0.00009 0.00000 0.01816 0.01812 1.73822 D31 0.35054 0.00004 0.00000 0.00442 0.00444 0.35498 D32 -0.05437 -0.00008 0.00000 0.00049 0.00049 -0.05388 D33 1.44283 -0.00009 0.00000 -0.00476 -0.00483 1.43800 D34 2.46259 0.00004 0.00000 -0.00038 -0.00039 2.46220 D35 -2.14501 -0.00003 0.00000 0.00190 0.00192 -2.14308 D36 1.99697 -0.00009 0.00000 -0.00277 -0.00278 1.99419 D37 -2.69521 -0.00006 0.00000 -0.00693 -0.00702 -2.70223 D38 -1.67545 0.00007 0.00000 -0.00255 -0.00258 -1.67803 D39 0.00014 0.00000 0.00000 -0.00027 -0.00027 -0.00013 D40 -2.14107 -0.00007 0.00000 -0.00493 -0.00497 -2.14604 D41 -3.09953 -0.00001 0.00000 -0.00067 -0.00070 -3.10023 D42 -2.07977 0.00012 0.00000 0.00371 0.00374 -2.07603 D43 -0.40418 0.00005 0.00000 0.00599 0.00606 -0.39812 D44 -2.54538 -0.00001 0.00000 0.00133 0.00135 -2.54403 D45 2.72683 -0.00002 0.00000 -0.00191 -0.00195 2.72488 D46 -2.53659 0.00011 0.00000 0.00247 0.00249 -2.53410 D47 -0.86100 0.00004 0.00000 0.00475 0.00481 -0.85619 D48 -3.00221 -0.00002 0.00000 0.00009 0.00010 -3.00211 D49 -1.44328 0.00009 0.00000 0.00476 0.00483 -1.43845 D50 -2.46295 -0.00004 0.00000 0.00040 0.00041 -2.46254 D51 2.14650 0.00003 0.00000 -0.00213 -0.00216 2.14434 D52 -1.99501 0.00009 0.00000 0.00253 0.00254 -1.99247 D53 2.69469 0.00007 0.00000 0.00696 0.00706 2.70175 D54 1.67502 -0.00007 0.00000 0.00260 0.00263 1.67766 D55 0.00129 0.00000 0.00000 0.00007 0.00007 0.00136 D56 2.14296 0.00006 0.00000 0.00473 0.00477 2.14773 D57 3.09757 0.00002 0.00000 0.00091 0.00093 3.09850 D58 2.07790 -0.00012 0.00000 -0.00346 -0.00349 2.07442 D59 0.40417 -0.00005 0.00000 -0.00598 -0.00605 0.39811 D60 2.54584 0.00001 0.00000 -0.00133 -0.00135 2.54449 D61 -2.72889 0.00003 0.00000 0.00214 0.00218 -2.72672 D62 2.53462 -0.00011 0.00000 -0.00222 -0.00224 2.53238 D63 0.86088 -0.00004 0.00000 -0.00475 -0.00481 0.85608 D64 3.00256 0.00002 0.00000 -0.00009 -0.00011 3.00245 D65 -0.40352 0.00005 0.00000 0.00619 0.00626 -0.39726 D66 -0.86019 0.00004 0.00000 0.00492 0.00498 -0.85521 D67 -2.14393 -0.00003 0.00000 0.00220 0.00223 -2.14170 D68 0.00129 0.00000 0.00000 0.00007 0.00007 0.00136 D69 -2.54541 0.00000 0.00000 0.00144 0.00147 -2.54394 D70 -3.00208 -0.00001 0.00000 0.00017 0.00018 -3.00190 D71 1.99737 -0.00008 0.00000 -0.00255 -0.00257 1.99480 D72 -2.14061 -0.00005 0.00000 -0.00468 -0.00472 -2.14533 D73 -3.09924 -0.00001 0.00000 -0.00055 -0.00057 -3.09982 D74 2.72727 -0.00002 0.00000 -0.00182 -0.00186 2.72541 D75 1.44353 -0.00009 0.00000 -0.00454 -0.00461 1.43892 D76 -2.69444 -0.00006 0.00000 -0.00667 -0.00677 -2.70120 D77 -2.07927 0.00011 0.00000 0.00364 0.00368 -2.07559 D78 -2.53594 0.00010 0.00000 0.00237 0.00239 -2.53355 D79 2.46351 0.00003 0.00000 -0.00035 -0.00036 2.46315 D80 -1.67446 0.00006 0.00000 -0.00248 -0.00251 -1.67698 D81 2.01915 0.00014 0.00000 0.00361 0.00364 2.02278 D82 0.92411 -0.00025 0.00000 -0.01292 -0.01304 0.91107 D83 0.40350 -0.00005 0.00000 -0.00618 -0.00625 0.39725 D84 0.86002 -0.00004 0.00000 -0.00489 -0.00495 0.85507 D85 2.14529 0.00003 0.00000 -0.00234 -0.00237 2.14292 D86 0.00014 0.00000 0.00000 -0.00027 -0.00027 -0.00013 D87 2.54598 0.00000 0.00000 -0.00147 -0.00150 2.54449 D88 3.00251 0.00001 0.00000 -0.00018 -0.00020 3.00231 D89 -1.99541 0.00008 0.00000 0.00237 0.00239 -1.99302 D90 2.14262 0.00005 0.00000 0.00444 0.00449 2.14711 D91 3.09733 0.00001 0.00000 0.00078 0.00080 3.09813 D92 -2.72933 0.00003 0.00000 0.00207 0.00210 -2.72723 D93 -1.44406 0.00009 0.00000 0.00462 0.00469 -1.43937 D94 2.69397 0.00007 0.00000 0.00669 0.00679 2.70076 D95 2.07755 -0.00011 0.00000 -0.00346 -0.00349 2.07406 D96 2.53407 -0.00010 0.00000 -0.00216 -0.00219 2.53188 D97 -2.46384 -0.00003 0.00000 0.00039 0.00039 -2.46345 D98 1.67419 -0.00006 0.00000 0.00246 0.00250 1.67669 D99 -2.02072 -0.00013 0.00000 -0.00340 -0.00343 -2.02415 D100 -0.92278 0.00025 0.00000 0.01277 0.01289 -0.90989 D101 -0.00007 0.00000 0.00000 0.00014 0.00014 0.00007 D102 0.40327 0.00013 0.00000 0.00425 0.00426 0.40752 D103 2.31628 0.00016 0.00000 0.01949 0.01948 2.33577 D104 -1.37147 -0.00005 0.00000 -0.01378 -0.01373 -1.38520 D105 -0.35092 -0.00004 0.00000 -0.00415 -0.00416 -0.35507 D106 0.05242 0.00009 0.00000 -0.00003 -0.00004 0.05239 D107 1.96544 0.00012 0.00000 0.01521 0.01519 1.98063 D108 -1.72232 -0.00009 0.00000 -0.01806 -0.01803 -1.74034 D109 -2.02063 -0.00003 0.00000 0.00101 0.00101 -2.01962 D110 -1.61729 0.00009 0.00000 0.00513 0.00513 -1.61216 D111 0.29572 0.00012 0.00000 0.02037 0.02036 0.31608 D112 2.89115 -0.00008 0.00000 -0.01290 -0.01286 2.87829 D113 0.80345 -0.00036 0.00000 -0.02366 -0.02360 0.77985 D114 1.20679 -0.00023 0.00000 -0.01955 -0.01948 1.18731 D115 3.11981 -0.00020 0.00000 -0.00431 -0.00426 3.11555 D116 -0.56795 -0.00041 0.00000 -0.03758 -0.03747 -0.60542 D117 -0.00066 0.00000 0.00000 -0.00004 -0.00004 -0.00070 D118 -0.40564 -0.00012 0.00000 -0.00401 -0.00402 -0.40966 D119 -2.31729 -0.00016 0.00000 -0.01943 -0.01942 -2.33671 D120 1.37034 0.00005 0.00000 0.01385 0.01380 1.38414 D121 0.34978 0.00004 0.00000 0.00429 0.00430 0.35408 D122 -0.05521 -0.00008 0.00000 0.00032 0.00033 -0.05488 D123 -1.96685 -0.00012 0.00000 -0.01509 -0.01507 -1.98193 D124 1.72077 0.00009 0.00000 0.01818 0.01815 1.73891 D125 2.02054 0.00003 0.00000 -0.00101 -0.00100 2.01954 D126 1.61556 -0.00009 0.00000 -0.00497 -0.00497 1.61058 D127 -0.29609 -0.00012 0.00000 -0.02039 -0.02038 -0.31646 D128 -2.89165 0.00008 0.00000 0.01289 0.01284 -2.87881 D129 -0.80355 0.00036 0.00000 0.02366 0.02361 -0.77994 D130 -1.20854 0.00024 0.00000 0.01970 0.01963 -1.18890 D131 -3.12018 0.00020 0.00000 0.00428 0.00423 -3.11595 D132 0.56744 0.00041 0.00000 0.03756 0.03745 0.60489 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048268 0.001800 NO RMS Displacement 0.008694 0.001200 NO Predicted change in Energy=-7.032957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403626 -0.000813 -0.305505 2 1 0 -1.768913 -0.001427 -1.317528 3 6 0 -0.992441 1.207576 0.238948 4 1 0 -1.312219 2.123541 -0.225517 5 1 0 -0.859176 1.282015 1.302484 6 6 0 -0.991106 -1.208354 0.239785 7 1 0 -1.310146 -2.125093 -0.223643 8 1 0 -0.857102 -1.281675 1.303313 9 6 0 1.402775 0.000513 0.306167 10 1 0 1.766484 0.000295 1.318774 11 6 0 0.991338 1.208375 -0.239197 12 1 0 1.309848 2.124735 0.225332 13 1 0 0.859716 1.281628 -1.303026 14 6 0 0.992330 -1.207333 -0.239957 15 1 0 1.311817 -2.123811 0.223662 16 1 0 0.860305 -1.279836 -1.303797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 C 1.387698 2.118305 0.000000 4 H 2.127823 2.432395 1.075629 0.000000 5 H 2.127840 3.056028 1.074435 1.802277 0.000000 6 C 1.387685 2.118225 2.415930 3.379518 2.710843 7 H 2.127911 2.432490 3.379587 4.248635 3.760429 8 H 2.127814 3.056017 2.710639 3.760313 2.563691 9 C 2.872287 3.563143 2.683017 3.487281 2.784118 10 H 3.562005 4.410116 3.199253 4.046162 2.921842 11 C 2.683726 3.200845 2.040589 2.478728 2.409690 12 H 3.487504 4.047190 2.478286 2.660546 2.564195 13 H 2.786113 2.925087 2.411153 2.566544 3.121422 14 C 2.683392 3.199973 3.162349 4.050417 3.464686 15 H 3.487229 4.046069 4.050676 5.012716 4.180516 16 H 2.785296 2.923577 3.464095 4.179178 4.038861 6 7 8 9 10 6 C 0.000000 7 H 1.075622 0.000000 8 H 1.074442 1.802276 0.000000 9 C 2.682616 3.486953 2.783047 0.000000 10 H 3.198336 4.044994 2.920084 1.075945 0.000000 11 C 3.162292 4.050812 3.463585 1.387672 2.118391 12 H 4.050195 5.012683 4.178678 2.127790 2.432566 13 H 3.464941 4.180803 4.038687 2.127362 3.055794 14 C 2.040630 2.478698 2.409898 1.387663 2.118330 15 H 2.478260 2.659844 2.564965 2.127870 2.432656 16 H 2.411530 2.567498 3.121941 2.127335 3.055777 11 12 13 14 15 11 C 0.000000 12 H 1.075616 0.000000 13 H 1.074441 1.802589 0.000000 14 C 2.415708 3.379347 2.709728 0.000000 15 H 3.379409 4.248547 3.759280 1.075615 0.000000 16 H 2.709565 3.759180 2.561464 1.074450 1.802578 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 1.408272 -0.000559 0.282947 2 1 0 1.789773 -0.001098 1.288970 3 6 0 0.988174 1.207750 -0.254838 4 1 0 1.315207 2.123777 0.204423 5 1 0 0.837823 1.282154 -1.316096 6 6 0 0.987263 -1.208180 -0.255636 7 1 0 1.313874 -2.124857 0.202613 8 1 0 0.836201 -1.281537 -1.316873 9 6 0 -1.407594 0.000253 -0.283555 10 1 0 -1.787527 -0.000042 -1.290187 11 6 0 -0.987667 1.208195 0.255120 12 1 0 -1.313766 2.124492 -0.204237 13 1 0 -0.838983 1.281482 1.316697 14 6 0 -0.988209 -1.207513 0.255913 15 1 0 -1.314938 -2.124054 -0.202507 16 1 0 -0.839095 -1.279983 1.317494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5780240 4.0038561 2.4590383 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 231.3630437610 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) = -231.619202510 A.U. after 10 cycles Convg = 0.5810D-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 -0.001775815 -0.000009165 -0.000540892 2 1 -0.000241815 0.000005726 0.000038886 3 6 0.001333001 -0.000286378 -0.000190184 4 1 0.000579004 0.000267768 -0.000210075 5 1 0.000277357 -0.000117720 -0.000261135 6 6 0.001333223 0.000288536 -0.000205014 7 1 0.000575424 -0.000263240 -0.000222803 8 1 0.000275038 0.000111224 -0.000268096 9 6 0.001888313 -0.000005238 0.000528873 10 1 0.000237554 0.000004775 -0.000045684 11 6 -0.001293265 -0.000370847 0.000218093 12 1 -0.000582661 0.000282444 0.000177849 13 1 -0.000364676 -0.000042023 0.000273130 14 6 -0.001283471 0.000374249 0.000235507 15 1 -0.000580162 -0.000276701 0.000189601 16 1 -0.000377048 0.000036591 0.000281944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888313 RMS 0.000603131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000378863 RMS 0.000123380 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 --- -0.02296 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03252 0.03720 0.03736 0.04006 Eigenvalues --- 0.04166 0.04189 0.04435 0.04888 0.04951 Eigenvalues --- 0.04972 0.05184 0.05761 0.05967 0.06132 Eigenvalues --- 0.06761 0.06791 0.06806 0.09608 0.10091 Eigenvalues --- 0.10423 0.10523 0.12734 0.24778 0.24989 Eigenvalues --- 0.25027 0.26266 0.27030 0.27573 0.28031 Eigenvalues --- 0.28281 0.31763 0.32358 0.32551 0.33118 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R12 1 -0.31365 0.31358 -0.23670 0.23663 -0.23572 R21 R25 R16 R22 R13 1 0.23569 0.16375 -0.16365 0.16108 -0.16095 RFO step: Lambda0=5.428316477D-11 Lambda=-1.63017760D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394393 RMS(Int)= 0.00002310 Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00001603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00005 0.00000 0.00012 0.00012 2.03334 R2 2.62237 0.00019 0.00000 0.00278 0.00278 2.62515 R3 2.62234 0.00018 0.00000 0.00278 0.00277 2.62512 R4 5.07151 0.00016 0.00000 -0.02099 -0.02099 5.05051 R5 5.26499 -0.00005 0.00000 -0.01733 -0.01731 5.24768 R6 5.07088 0.00016 0.00000 -0.02096 -0.02096 5.04992 R7 5.26345 -0.00005 0.00000 -0.01729 -0.01727 5.24618 R8 2.03264 0.00022 0.00000 0.00040 0.00037 2.03302 R9 2.03039 -0.00003 0.00000 0.00001 -0.00001 2.03038 R10 5.07017 0.00018 0.00000 -0.02089 -0.02089 5.04927 R11 3.85616 -0.00027 0.00000 -0.04089 -0.04091 3.81525 R12 4.68328 -0.00030 0.00000 -0.03413 -0.03412 4.64916 R13 4.55642 -0.00037 0.00000 -0.03260 -0.03260 4.52382 R14 4.68412 -0.00029 0.00000 -0.03398 -0.03398 4.65014 R15 5.26122 -0.00004 0.00000 -0.01716 -0.01714 5.24408 R16 4.55365 -0.00035 0.00000 -0.03223 -0.03223 4.52143 R17 2.03263 0.00022 0.00000 0.00041 0.00038 2.03301 R18 2.03040 -0.00003 0.00000 0.00000 -0.00001 2.03039 R19 5.06941 0.00018 0.00000 -0.02076 -0.02076 5.04865 R20 3.85623 -0.00027 0.00000 -0.04092 -0.04093 3.81530 R21 4.68323 -0.00030 0.00000 -0.03411 -0.03411 4.64913 R22 4.55713 -0.00038 0.00000 -0.03282 -0.03281 4.52432 R23 4.68406 -0.00029 0.00000 -0.03391 -0.03391 4.65015 R24 5.25920 -0.00004 0.00000 -0.01686 -0.01684 5.24236 R25 4.55405 -0.00035 0.00000 -0.03229 -0.03229 4.52176 R26 2.03324 0.00004 0.00000 0.00010 0.00010 2.03334 R27 2.62232 0.00018 0.00000 0.00275 0.00275 2.62507 R28 2.62230 0.00017 0.00000 0.00274 0.00274 2.62504 R29 2.03262 0.00023 0.00000 0.00043 0.00040 2.03302 R30 2.03040 -0.00001 0.00000 -0.00001 -0.00003 2.03037 R31 2.03262 0.00023 0.00000 0.00043 0.00040 2.03302 R32 2.03042 -0.00001 0.00000 -0.00002 -0.00004 2.03038 A1 2.06024 0.00009 0.00000 0.00039 0.00038 2.06062 A2 2.06013 0.00009 0.00000 0.00042 0.00041 2.06054 A3 1.90337 0.00009 0.00000 0.00202 0.00203 1.90539 A4 1.51006 0.00009 0.00000 0.00066 0.00066 1.51072 A5 1.90272 0.00009 0.00000 0.00212 0.00213 1.90484 A6 1.50933 0.00009 0.00000 0.00076 0.00076 1.51009 A7 2.11238 -0.00025 0.00000 -0.00460 -0.00466 2.10772 A8 1.68844 -0.00019 0.00000 -0.00449 -0.00450 1.68395 A9 1.87512 -0.00016 0.00000 -0.00474 -0.00475 1.87037 A10 1.68814 -0.00019 0.00000 -0.00444 -0.00444 1.68370 A11 1.87521 -0.00016 0.00000 -0.00474 -0.00476 1.87046 A12 0.93374 -0.00004 0.00000 0.00392 0.00391 0.93765 A13 1.03607 -0.00001 0.00000 0.00391 0.00391 1.03999 A14 1.03603 -0.00001 0.00000 0.00391 0.00391 1.03994 A15 0.95543 0.00002 0.00000 0.00305 0.00305 0.95848 A16 2.07604 -0.00007 0.00000 -0.00137 -0.00140 2.07464 A17 2.07767 0.00003 0.00000 -0.00267 -0.00269 2.07498 A18 1.45312 0.00019 0.00000 0.00449 0.00449 1.45761 A19 2.20852 0.00023 0.00000 0.00976 0.00979 2.21831 A20 1.98811 0.00005 0.00000 -0.00195 -0.00197 1.98614 A21 2.29073 -0.00011 0.00000 0.00402 0.00402 2.29474 A22 1.52945 -0.00017 0.00000 -0.00130 -0.00131 1.52813 A23 1.49680 -0.00013 0.00000 0.00021 0.00020 1.49700 A24 1.43495 -0.00008 0.00000 0.00126 0.00124 1.43620 A25 2.13604 -0.00001 0.00000 0.00598 0.00600 2.14205 A26 0.84637 0.00006 0.00000 0.00514 0.00516 0.85153 A27 0.85539 0.00006 0.00000 0.00475 0.00476 0.86015 A28 0.75468 0.00010 0.00000 0.00524 0.00527 0.75995 A29 2.07621 -0.00007 0.00000 -0.00139 -0.00142 2.07479 A30 2.07764 0.00003 0.00000 -0.00267 -0.00269 2.07495 A31 1.45340 0.00019 0.00000 0.00444 0.00445 1.45784 A32 2.20822 0.00023 0.00000 0.00978 0.00982 2.21803 A33 1.98811 0.00005 0.00000 -0.00196 -0.00198 1.98612 A34 2.29083 -0.00011 0.00000 0.00404 0.00404 2.29488 A35 1.52877 -0.00016 0.00000 -0.00118 -0.00119 1.52758 A36 1.49741 -0.00013 0.00000 0.00018 0.00016 1.49757 A37 1.43572 -0.00009 0.00000 0.00117 0.00116 1.43688 A38 2.13626 -0.00001 0.00000 0.00598 0.00600 2.14226 A39 0.84650 0.00006 0.00000 0.00512 0.00513 0.85163 A40 0.85542 0.00006 0.00000 0.00474 0.00476 0.86018 A41 0.75462 0.00010 0.00000 0.00526 0.00528 0.75991 A42 0.93411 -0.00004 0.00000 0.00390 0.00390 0.93801 A43 1.03716 -0.00003 0.00000 0.00374 0.00373 1.04090 A44 1.90228 0.00009 0.00000 0.00198 0.00198 1.90426 A45 1.68875 -0.00020 0.00000 -0.00451 -0.00451 1.68423 A46 1.03709 -0.00003 0.00000 0.00375 0.00375 1.04084 A47 0.95712 -0.00002 0.00000 0.00271 0.00271 0.95983 A48 1.50870 0.00010 0.00000 0.00062 0.00062 1.50932 A49 1.87672 -0.00018 0.00000 -0.00497 -0.00498 1.87174 A50 1.90165 0.00009 0.00000 0.00206 0.00206 1.90371 A51 1.68900 -0.00020 0.00000 -0.00453 -0.00453 1.68447 A52 1.50795 0.00010 0.00000 0.00072 0.00072 1.50867 A53 1.87661 -0.00018 0.00000 -0.00494 -0.00495 1.87166 A54 2.06040 0.00009 0.00000 0.00037 0.00036 2.06076 A55 2.06031 0.00010 0.00000 0.00037 0.00037 2.06068 A56 2.11211 -0.00026 0.00000 -0.00459 -0.00465 2.10746 A57 0.84618 0.00006 0.00000 0.00513 0.00514 0.85132 A58 0.85563 0.00005 0.00000 0.00465 0.00466 0.86029 A59 1.45264 0.00020 0.00000 0.00453 0.00453 1.45717 A60 2.28999 -0.00011 0.00000 0.00394 0.00394 2.29393 A61 0.75468 0.00010 0.00000 0.00527 0.00530 0.75998 A62 2.20774 0.00024 0.00000 0.00979 0.00982 2.21756 A63 1.52905 -0.00017 0.00000 -0.00138 -0.00139 1.52766 A64 1.43684 -0.00012 0.00000 0.00095 0.00094 1.43778 A65 1.49579 -0.00011 0.00000 0.00028 0.00026 1.49605 A66 2.13804 -0.00004 0.00000 0.00574 0.00576 2.14379 A67 2.07604 -0.00007 0.00000 -0.00132 -0.00135 2.07469 A68 2.07692 0.00008 0.00000 -0.00231 -0.00233 2.07459 A69 1.98865 0.00001 0.00000 -0.00223 -0.00225 1.98640 A70 0.84629 0.00006 0.00000 0.00511 0.00513 0.85142 A71 0.85567 0.00004 0.00000 0.00464 0.00466 0.86033 A72 1.45287 0.00020 0.00000 0.00452 0.00452 1.45739 A73 2.29008 -0.00011 0.00000 0.00395 0.00395 2.29403 A74 0.75465 0.00010 0.00000 0.00527 0.00529 0.75995 A75 2.20737 0.00024 0.00000 0.00985 0.00988 2.21725 A76 1.52838 -0.00017 0.00000 -0.00128 -0.00129 1.52709 A77 1.43780 -0.00013 0.00000 0.00079 0.00077 1.43857 A78 1.49637 -0.00011 0.00000 0.00023 0.00021 1.49658 A79 2.13848 -0.00005 0.00000 0.00562 0.00564 2.14412 A80 2.07619 -0.00007 0.00000 -0.00134 -0.00137 2.07482 A81 2.07688 0.00008 0.00000 -0.00230 -0.00232 2.07455 A82 1.98862 0.00001 0.00000 -0.00222 -0.00224 1.98638 D1 0.31565 -0.00005 0.00000 0.00754 0.00754 0.32319 D2 2.87808 0.00000 0.00000 -0.00423 -0.00422 2.87385 D3 -2.02124 -0.00002 0.00000 0.00028 0.00029 -2.02096 D4 -1.61387 0.00007 0.00000 0.00240 0.00241 -1.61147 D5 3.11484 -0.00024 0.00000 -0.00479 -0.00476 3.11008 D6 -0.60592 -0.00020 0.00000 -0.01655 -0.01652 -0.62244 D7 0.77794 -0.00021 0.00000 -0.01204 -0.01201 0.76593 D8 1.18531 -0.00012 0.00000 -0.00992 -0.00989 1.17542 D9 2.33619 -0.00003 0.00000 0.00732 0.00732 2.34351 D10 -1.38457 0.00001 0.00000 -0.00445 -0.00444 -1.38901 D11 -0.00070 0.00000 0.00000 0.00007 0.00007 -0.00064 D12 0.40667 0.00009 0.00000 0.00219 0.00219 0.40885 D13 1.98094 0.00001 0.00000 0.00591 0.00590 1.98684 D14 -1.73982 0.00005 0.00000 -0.00586 -0.00586 -1.74568 D15 -0.35596 0.00004 0.00000 -0.00135 -0.00135 -0.35731 D16 0.05141 0.00013 0.00000 0.00077 0.00077 0.05218 D17 -0.31612 0.00005 0.00000 -0.00751 -0.00752 -0.32364 D18 -2.87880 0.00001 0.00000 0.00433 0.00432 -2.87448 D19 2.02115 0.00002 0.00000 -0.00027 -0.00027 2.02088 D20 1.61229 -0.00007 0.00000 -0.00221 -0.00221 1.61008 D21 -3.11532 0.00024 0.00000 0.00482 0.00478 -3.11054 D22 0.60518 0.00020 0.00000 0.01666 0.01662 0.62181 D23 -0.77806 0.00021 0.00000 0.01206 0.01203 -0.76603 D24 -1.18691 0.00012 0.00000 0.01012 0.01009 -1.17682 D25 -2.33720 0.00003 0.00000 -0.00722 -0.00723 -2.34443 D26 1.38331 -0.00001 0.00000 0.00462 0.00461 1.38792 D27 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D28 -0.40879 -0.00009 0.00000 -0.00192 -0.00192 -0.41071 D29 -1.98229 -0.00001 0.00000 -0.00577 -0.00577 -1.98806 D30 1.73822 -0.00005 0.00000 0.00607 0.00607 1.74429 D31 0.35498 -0.00004 0.00000 0.00148 0.00148 0.35646 D32 -0.05388 -0.00012 0.00000 -0.00046 -0.00046 -0.05434 D33 1.43800 -0.00005 0.00000 -0.00231 -0.00233 1.43566 D34 2.46220 0.00004 0.00000 0.00036 0.00036 2.46255 D35 -2.14308 -0.00004 0.00000 0.00092 0.00093 -2.14216 D36 1.99419 -0.00009 0.00000 -0.00330 -0.00330 1.99089 D37 -2.70223 -0.00001 0.00000 -0.00327 -0.00330 -2.70554 D38 -1.67803 0.00009 0.00000 -0.00060 -0.00061 -1.67865 D39 -0.00013 0.00000 0.00000 -0.00004 -0.00004 -0.00017 D40 -2.14604 -0.00005 0.00000 -0.00426 -0.00427 -2.15031 D41 -3.10023 -0.00001 0.00000 -0.00016 -0.00018 -3.10040 D42 -2.07603 0.00009 0.00000 0.00251 0.00251 -2.07352 D43 -0.39812 0.00000 0.00000 0.00307 0.00308 -0.39504 D44 -2.54403 -0.00005 0.00000 -0.00115 -0.00115 -2.54518 D45 2.72488 0.00000 0.00000 -0.00071 -0.00073 2.72416 D46 -2.53410 0.00009 0.00000 0.00196 0.00196 -2.53214 D47 -0.85619 0.00001 0.00000 0.00252 0.00253 -0.85366 D48 -3.00211 -0.00004 0.00000 -0.00170 -0.00170 -3.00381 D49 -1.43845 0.00005 0.00000 0.00234 0.00236 -1.43609 D50 -2.46254 -0.00004 0.00000 -0.00033 -0.00033 -2.46287 D51 2.14434 0.00004 0.00000 -0.00112 -0.00113 2.14322 D52 -1.99247 0.00009 0.00000 0.00307 0.00308 -1.98939 D53 2.70175 0.00001 0.00000 0.00332 0.00335 2.70510 D54 1.67766 -0.00008 0.00000 0.00065 0.00066 1.67832 D55 0.00136 0.00000 0.00000 -0.00013 -0.00013 0.00122 D56 2.14773 0.00005 0.00000 0.00405 0.00407 2.15180 D57 3.09850 0.00001 0.00000 0.00039 0.00041 3.09891 D58 2.07442 -0.00008 0.00000 -0.00228 -0.00228 2.07213 D59 0.39811 0.00000 0.00000 -0.00306 -0.00308 0.39503 D60 2.54449 0.00005 0.00000 0.00112 0.00112 2.54561 D61 -2.72672 0.00001 0.00000 0.00094 0.00096 -2.72575 D62 2.53238 -0.00009 0.00000 -0.00173 -0.00173 2.53065 D63 0.85608 -0.00001 0.00000 -0.00251 -0.00252 0.85355 D64 3.00245 0.00004 0.00000 0.00168 0.00168 3.00413 D65 -0.39726 0.00000 0.00000 0.00302 0.00303 -0.39422 D66 -0.85521 0.00000 0.00000 0.00241 0.00243 -0.85279 D67 -2.14170 -0.00004 0.00000 0.00092 0.00093 -2.14077 D68 0.00136 0.00000 0.00000 -0.00013 -0.00013 0.00122 D69 -2.54394 -0.00004 0.00000 -0.00114 -0.00114 -2.54508 D70 -3.00190 -0.00004 0.00000 -0.00174 -0.00174 -3.00364 D71 1.99480 -0.00009 0.00000 -0.00323 -0.00324 1.99156 D72 -2.14533 -0.00005 0.00000 -0.00429 -0.00430 -2.14963 D73 -3.09982 -0.00001 0.00000 -0.00021 -0.00023 -3.10004 D74 2.72541 0.00000 0.00000 -0.00082 -0.00083 2.72458 D75 1.43892 -0.00005 0.00000 -0.00230 -0.00233 1.43660 D76 -2.70120 -0.00001 0.00000 -0.00336 -0.00339 -2.70460 D77 -2.07559 0.00008 0.00000 0.00236 0.00236 -2.07323 D78 -2.53355 0.00008 0.00000 0.00175 0.00175 -2.53179 D79 2.46315 0.00003 0.00000 0.00026 0.00026 2.46341 D80 -1.67698 0.00007 0.00000 -0.00079 -0.00080 -1.67778 D81 2.02278 0.00011 0.00000 0.00282 0.00282 2.02560 D82 0.91107 -0.00013 0.00000 -0.00593 -0.00594 0.90513 D83 0.39725 0.00000 0.00000 -0.00301 -0.00303 0.39422 D84 0.85507 0.00000 0.00000 -0.00239 -0.00240 0.85267 D85 2.14292 0.00004 0.00000 -0.00108 -0.00110 2.14183 D86 -0.00013 0.00000 0.00000 -0.00004 -0.00004 -0.00017 D87 2.54449 0.00004 0.00000 0.00108 0.00108 2.54557 D88 3.00231 0.00004 0.00000 0.00171 0.00171 3.00402 D89 -1.99302 0.00009 0.00000 0.00301 0.00302 -1.99001 D90 2.14711 0.00004 0.00000 0.00405 0.00407 2.15118 D91 3.09813 0.00001 0.00000 0.00043 0.00044 3.09858 D92 -2.72723 0.00001 0.00000 0.00105 0.00107 -2.72616 D93 -1.43937 0.00005 0.00000 0.00236 0.00238 -1.43700 D94 2.70076 0.00001 0.00000 0.00340 0.00343 2.70419 D95 2.07406 -0.00007 0.00000 -0.00217 -0.00218 2.07188 D96 2.53188 -0.00008 0.00000 -0.00155 -0.00155 2.53033 D97 -2.46345 -0.00003 0.00000 -0.00025 -0.00024 -2.46369 D98 1.67669 -0.00007 0.00000 0.00079 0.00081 1.67749 D99 -2.02415 -0.00011 0.00000 -0.00264 -0.00264 -2.02679 D100 -0.90989 0.00013 0.00000 0.00578 0.00579 -0.90410 D101 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D102 0.40752 0.00009 0.00000 0.00215 0.00214 0.40967 D103 2.33577 -0.00002 0.00000 0.00722 0.00723 2.34299 D104 -1.38520 0.00002 0.00000 -0.00439 -0.00438 -1.38959 D105 -0.35507 0.00003 0.00000 -0.00145 -0.00145 -0.35653 D106 0.05239 0.00013 0.00000 0.00067 0.00067 0.05305 D107 1.98063 0.00001 0.00000 0.00575 0.00575 1.98638 D108 -1.74034 0.00005 0.00000 -0.00586 -0.00586 -1.74620 D109 -2.01962 -0.00002 0.00000 0.00035 0.00035 -2.01927 D110 -1.61216 0.00008 0.00000 0.00247 0.00247 -1.60969 D111 0.31608 -0.00004 0.00000 0.00755 0.00756 0.32364 D112 2.87829 0.00000 0.00000 -0.00406 -0.00405 2.87424 D113 0.77985 -0.00022 0.00000 -0.01219 -0.01216 0.76768 D114 1.18731 -0.00013 0.00000 -0.01007 -0.01004 1.17727 D115 3.11555 -0.00025 0.00000 -0.00499 -0.00496 3.11059 D116 -0.60542 -0.00020 0.00000 -0.01660 -0.01657 -0.62199 D117 -0.00070 0.00000 0.00000 0.00007 0.00007 -0.00064 D118 -0.40966 -0.00009 0.00000 -0.00188 -0.00188 -0.41154 D119 -2.33671 0.00003 0.00000 -0.00714 -0.00714 -2.34385 D120 1.38414 -0.00002 0.00000 0.00447 0.00447 1.38860 D121 0.35408 -0.00003 0.00000 0.00159 0.00159 0.35567 D122 -0.05488 -0.00012 0.00000 -0.00036 -0.00035 -0.05523 D123 -1.98193 -0.00001 0.00000 -0.00561 -0.00561 -1.98754 D124 1.73891 -0.00005 0.00000 0.00600 0.00600 1.74491 D125 2.01954 0.00002 0.00000 -0.00034 -0.00035 2.01919 D126 1.61058 -0.00007 0.00000 -0.00229 -0.00229 1.60829 D127 -0.31646 0.00004 0.00000 -0.00755 -0.00755 -0.32402 D128 -2.87881 0.00000 0.00000 0.00406 0.00405 -2.87475 D129 -0.77994 0.00022 0.00000 0.01220 0.01217 -0.76777 D130 -1.18890 0.00013 0.00000 0.01025 0.01022 -1.17868 D131 -3.11595 0.00025 0.00000 0.00499 0.00496 -3.11099 D132 0.60489 0.00020 0.00000 0.01660 0.01657 0.62147 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019744 0.001800 NO RMS Displacement 0.003945 0.001200 NO Predicted change in Energy=-8.300994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401590 -0.000802 -0.306616 2 1 0 -1.767765 -0.001351 -1.318388 3 6 0 -0.981993 1.207247 0.235921 4 1 0 -1.302984 2.123862 -0.226881 5 1 0 -0.852006 1.281133 1.299895 6 6 0 -0.980686 -1.208050 0.236649 7 1 0 -1.300949 -2.125381 -0.225229 8 1 0 -0.850055 -1.280942 1.300618 9 6 0 1.400894 0.000542 0.307211 10 1 0 1.765442 0.000378 1.319570 11 6 0 0.980975 1.208042 -0.236186 12 1 0 1.300594 2.125091 0.226708 13 1 0 0.852419 1.281124 -1.300387 14 6 0 0.981979 -1.207004 -0.236826 15 1 0 1.302589 -2.124110 0.225263 16 1 0 0.853022 -1.279442 -1.301027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 C 1.389170 2.119912 0.000000 4 H 2.128445 2.433914 1.075827 0.000000 5 H 2.127505 3.055943 1.074429 1.801283 0.000000 6 C 1.389152 2.119848 2.415298 3.379404 2.709812 7 H 2.128517 2.434012 3.379468 4.249243 3.759240 8 H 2.127475 3.055935 2.709626 3.759134 2.562075 9 C 2.868920 3.561316 2.671960 3.479180 2.775048 10 H 3.560137 4.409351 3.190490 4.039298 2.914060 11 C 2.672617 3.192079 2.018942 2.460747 2.392636 12 H 3.479318 4.040285 2.460228 2.642794 2.549055 13 H 2.776954 2.917264 2.393902 2.551153 3.109105 14 C 2.672302 3.191311 3.147902 4.039285 3.451932 15 H 3.479068 4.039311 4.039477 5.003869 4.170466 16 H 2.776158 2.915878 3.451538 4.169488 4.028456 6 7 8 9 10 6 C 0.000000 7 H 1.075822 0.000000 8 H 1.074434 1.801275 0.000000 9 C 2.671628 3.478935 2.774136 0.000000 10 H 3.189708 4.038317 2.912553 1.075996 0.000000 11 C 3.147887 4.039679 3.451012 1.389126 2.119957 12 H 4.039080 5.003876 4.168888 2.128438 2.434098 13 H 3.452353 4.170999 4.028378 2.127225 3.055830 14 C 2.018969 2.460754 2.392812 1.389112 2.119895 15 H 2.460211 2.642225 2.549745 2.128503 2.434172 16 H 2.394166 2.551969 3.109507 2.127193 3.055811 11 12 13 14 15 11 C 0.000000 12 H 1.075827 0.000000 13 H 1.074426 1.801433 0.000000 14 C 2.415047 3.379235 2.709009 0.000000 15 H 3.379292 4.249201 3.758441 1.075825 0.000000 16 H 2.708844 3.758342 2.560566 1.074431 1.801426 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 -1.407418 -0.000271 -0.278427 2 1 0 -1.793841 -0.000665 -1.282640 3 6 0 -0.976551 1.207610 0.255584 4 1 0 -1.306426 2.124354 -0.200669 5 1 0 -0.825192 1.281428 1.316734 6 6 0 -0.976145 -1.207688 0.256263 7 1 0 -1.305967 -2.124889 -0.199097 8 1 0 -0.824197 -1.280647 1.317393 9 6 0 1.406829 0.000002 0.278988 10 1 0 1.791637 -0.000316 1.283821 11 6 0 0.976538 1.207671 -0.255854 12 1 0 1.305737 2.124590 0.200536 13 1 0 0.826661 1.280819 -1.317258 14 6 0 0.976615 -1.207376 -0.256537 15 1 0 1.306094 -2.124611 0.199010 16 1 0 0.826282 -1.279747 -1.317934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5828843 4.0470276 2.4747715 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 231.8310060508 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) = -231.619291172 A.U. after 13 cycles Convg = 0.2585D-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 -0.001183202 -0.000001519 -0.000493304 2 1 -0.000270568 0.000003934 0.000121976 3 6 -0.000139693 -0.000514878 0.000235533 4 1 0.000416191 0.000224512 -0.000165197 5 1 0.000021964 -0.000026782 -0.000107773 6 6 -0.000142177 0.000512491 0.000228103 7 1 0.000416314 -0.000219947 -0.000177763 8 1 0.000020946 0.000021282 -0.000112968 9 6 0.001277790 -0.000001221 0.000448654 10 1 0.000279277 0.000004629 -0.000124142 11 6 0.000157641 -0.000523190 -0.000196274 12 1 -0.000411565 0.000224578 0.000145654 13 1 -0.000095287 0.000006658 0.000110813 14 6 0.000164570 0.000522251 -0.000185666 15 1 -0.000410351 -0.000220371 0.000156123 16 1 -0.000101850 -0.000012427 0.000116231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277790 RMS 0.000355427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216685 RMS 0.000082737 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02288 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03236 0.03704 0.03714 0.04013 Eigenvalues --- 0.04158 0.04190 0.04426 0.04871 0.04955 Eigenvalues --- 0.04970 0.05186 0.05787 0.05983 0.06118 Eigenvalues --- 0.06775 0.06824 0.06832 0.09632 0.10116 Eigenvalues --- 0.10448 0.10543 0.12776 0.24728 0.24929 Eigenvalues --- 0.24966 0.26202 0.26944 0.27503 0.27951 Eigenvalues --- 0.28210 0.31691 0.32313 0.32467 0.33062 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R12 1 -0.31406 0.31390 -0.23649 0.23635 -0.23550 R21 R25 R16 R22 R13 1 0.23540 0.16366 -0.16363 0.16098 -0.16092 RFO step: Lambda0=1.831240541D-11 Lambda=-1.73513206D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071419 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R2 2.62515 -0.00004 0.00000 0.00031 0.00031 2.62546 R3 2.62512 -0.00004 0.00000 0.00031 0.00031 2.62543 R4 5.05051 0.00020 0.00000 0.00147 0.00147 5.05198 R5 5.24768 0.00004 0.00000 -0.00072 -0.00072 5.24696 R6 5.04992 0.00020 0.00000 0.00151 0.00151 5.05143 R7 5.24618 0.00004 0.00000 -0.00063 -0.00063 5.24555 R8 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R9 2.03038 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R10 5.04927 0.00022 0.00000 0.00163 0.00163 5.05090 R11 3.81525 0.00007 0.00000 -0.00150 -0.00150 3.81375 R12 4.64916 -0.00005 0.00000 -0.00330 -0.00331 4.64585 R13 4.52382 -0.00009 0.00000 -0.00318 -0.00318 4.52064 R14 4.65014 -0.00005 0.00000 -0.00331 -0.00331 4.64683 R15 5.24408 0.00005 0.00000 -0.00021 -0.00021 5.24387 R16 4.52143 -0.00007 0.00000 -0.00276 -0.00276 4.51866 R17 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R18 2.03039 -0.00006 0.00000 -0.00017 -0.00016 2.03022 R19 5.04865 0.00022 0.00000 0.00168 0.00168 5.05033 R20 3.81530 0.00007 0.00000 -0.00152 -0.00152 3.81378 R21 4.64913 -0.00005 0.00000 -0.00330 -0.00330 4.64583 R22 4.52432 -0.00010 0.00000 -0.00327 -0.00327 4.52105 R23 4.65015 -0.00005 0.00000 -0.00331 -0.00331 4.64684 R24 5.24236 0.00005 0.00000 -0.00005 -0.00005 5.24231 R25 4.52176 -0.00007 0.00000 -0.00280 -0.00280 4.51896 R26 2.03334 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R27 2.62507 -0.00004 0.00000 0.00032 0.00032 2.62538 R28 2.62504 -0.00004 0.00000 0.00031 0.00032 2.62536 R29 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R30 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03021 R31 2.03302 0.00011 0.00000 0.00013 0.00013 2.03314 R32 2.03038 -0.00004 0.00000 -0.00017 -0.00017 2.03021 A1 2.06062 0.00008 0.00000 0.00049 0.00049 2.06111 A2 2.06054 0.00008 0.00000 0.00050 0.00050 2.06104 A3 1.90539 0.00007 0.00000 0.00092 0.00092 1.90631 A4 1.51072 0.00008 0.00000 0.00094 0.00094 1.51166 A5 1.90484 0.00007 0.00000 0.00097 0.00097 1.90582 A6 1.51009 0.00009 0.00000 0.00100 0.00100 1.51109 A7 2.10772 -0.00020 0.00000 -0.00150 -0.00150 2.10621 A8 1.68395 -0.00017 0.00000 -0.00160 -0.00160 1.68235 A9 1.87037 -0.00013 0.00000 -0.00148 -0.00148 1.86889 A10 1.68370 -0.00017 0.00000 -0.00157 -0.00158 1.68212 A11 1.87046 -0.00013 0.00000 -0.00149 -0.00149 1.86897 A12 0.93765 -0.00011 0.00000 -0.00059 -0.00059 0.93706 A13 1.03999 -0.00008 0.00000 -0.00042 -0.00042 1.03956 A14 1.03994 -0.00008 0.00000 -0.00042 -0.00042 1.03952 A15 0.95848 -0.00005 0.00000 -0.00027 -0.00027 0.95820 A16 2.07464 -0.00005 0.00000 0.00043 0.00043 2.07507 A17 2.07498 0.00007 0.00000 -0.00011 -0.00011 2.07487 A18 1.45761 0.00017 0.00000 0.00160 0.00160 1.45921 A19 2.21831 0.00013 0.00000 0.00182 0.00182 2.22013 A20 1.98614 0.00002 0.00000 0.00002 0.00002 1.98616 A21 2.29474 -0.00015 0.00000 -0.00150 -0.00150 2.29324 A22 1.52813 -0.00013 0.00000 -0.00199 -0.00199 1.52615 A23 1.49700 -0.00011 0.00000 -0.00100 -0.00100 1.49600 A24 1.43620 -0.00007 0.00000 -0.00059 -0.00059 1.43560 A25 2.14205 -0.00006 0.00000 -0.00038 -0.00038 2.14167 A26 0.85153 -0.00002 0.00000 0.00027 0.00027 0.85180 A27 0.86015 -0.00001 0.00000 0.00007 0.00007 0.86022 A28 0.75995 0.00003 0.00000 0.00055 0.00055 0.76050 A29 2.07479 -0.00005 0.00000 0.00041 0.00041 2.07520 A30 2.07495 0.00007 0.00000 -0.00011 -0.00011 2.07484 A31 1.45784 0.00017 0.00000 0.00158 0.00158 1.45942 A32 2.21803 0.00013 0.00000 0.00184 0.00184 2.21987 A33 1.98612 0.00002 0.00000 0.00002 0.00002 1.98614 A34 2.29488 -0.00015 0.00000 -0.00151 -0.00151 2.29337 A35 1.52758 -0.00013 0.00000 -0.00193 -0.00193 1.52565 A36 1.49757 -0.00011 0.00000 -0.00104 -0.00104 1.49653 A37 1.43688 -0.00008 0.00000 -0.00065 -0.00065 1.43623 A38 2.14226 -0.00006 0.00000 -0.00039 -0.00039 2.14187 A39 0.85163 -0.00002 0.00000 0.00026 0.00026 0.85189 A40 0.86018 -0.00001 0.00000 0.00007 0.00007 0.86025 A41 0.75991 0.00003 0.00000 0.00056 0.00056 0.76046 A42 0.93801 -0.00012 0.00000 -0.00064 -0.00065 0.93737 A43 1.04090 -0.00010 0.00000 -0.00059 -0.00059 1.04030 A44 1.90426 0.00007 0.00000 0.00094 0.00094 1.90520 A45 1.68423 -0.00017 0.00000 -0.00165 -0.00165 1.68259 A46 1.04084 -0.00010 0.00000 -0.00059 -0.00059 1.04025 A47 0.95983 -0.00008 0.00000 -0.00055 -0.00055 0.95928 A48 1.50932 0.00009 0.00000 0.00100 0.00100 1.51032 A49 1.87174 -0.00015 0.00000 -0.00171 -0.00171 1.87003 A50 1.90371 0.00008 0.00000 0.00099 0.00099 1.90470 A51 1.68447 -0.00017 0.00000 -0.00166 -0.00167 1.68281 A52 1.50867 0.00009 0.00000 0.00106 0.00106 1.50973 A53 1.87166 -0.00015 0.00000 -0.00170 -0.00170 1.86996 A54 2.06076 0.00008 0.00000 0.00042 0.00042 2.06118 A55 2.06068 0.00009 0.00000 0.00043 0.00043 2.06111 A56 2.10746 -0.00020 0.00000 -0.00143 -0.00143 2.10603 A57 0.85132 -0.00002 0.00000 0.00028 0.00028 0.85160 A58 0.86029 -0.00002 0.00000 0.00002 0.00002 0.86032 A59 1.45717 0.00017 0.00000 0.00166 0.00166 1.45883 A60 2.29393 -0.00015 0.00000 -0.00147 -0.00147 2.29247 A61 0.75998 0.00003 0.00000 0.00053 0.00053 0.76051 A62 2.21756 0.00014 0.00000 0.00190 0.00190 2.21945 A63 1.52766 -0.00013 0.00000 -0.00198 -0.00198 1.52568 A64 1.43778 -0.00010 0.00000 -0.00087 -0.00087 1.43691 A65 1.49605 -0.00010 0.00000 -0.00091 -0.00091 1.49514 A66 2.14379 -0.00008 0.00000 -0.00068 -0.00068 2.14311 A67 2.07469 -0.00005 0.00000 0.00044 0.00044 2.07513 A68 2.07459 0.00010 0.00000 0.00002 0.00002 2.07461 A69 1.98640 0.00000 0.00000 -0.00004 -0.00004 1.98636 A70 0.85142 -0.00002 0.00000 0.00028 0.00027 0.85169 A71 0.86033 -0.00002 0.00000 0.00002 0.00002 0.86035 A72 1.45739 0.00017 0.00000 0.00164 0.00164 1.45904 A73 2.29403 -0.00015 0.00000 -0.00147 -0.00147 2.29256 A74 0.75995 0.00003 0.00000 0.00053 0.00054 0.76048 A75 2.21725 0.00014 0.00000 0.00193 0.00193 2.21918 A76 1.52709 -0.00013 0.00000 -0.00192 -0.00192 1.52516 A77 1.43857 -0.00011 0.00000 -0.00095 -0.00095 1.43761 A78 1.49658 -0.00010 0.00000 -0.00095 -0.00095 1.49563 A79 2.14412 -0.00009 0.00000 -0.00073 -0.00073 2.14340 A80 2.07482 -0.00005 0.00000 0.00043 0.00043 2.07525 A81 2.07455 0.00010 0.00000 0.00002 0.00002 2.07458 A82 1.98638 0.00000 0.00000 -0.00003 -0.00004 1.98635 D1 0.32319 -0.00010 0.00000 -0.00082 -0.00082 0.32238 D2 2.87385 -0.00001 0.00000 -0.00019 -0.00019 2.87366 D3 -2.02096 -0.00001 0.00000 -0.00023 -0.00023 -2.02119 D4 -1.61147 0.00004 0.00000 0.00019 0.00019 -1.61128 D5 3.11008 -0.00018 0.00000 -0.00234 -0.00233 3.10775 D6 -0.62244 -0.00009 0.00000 -0.00171 -0.00171 -0.62415 D7 0.76593 -0.00009 0.00000 -0.00175 -0.00175 0.76418 D8 1.17542 -0.00004 0.00000 -0.00133 -0.00133 1.17409 D9 2.34351 -0.00009 0.00000 -0.00050 -0.00050 2.34302 D10 -1.38901 0.00000 0.00000 0.00013 0.00013 -1.38889 D11 -0.00064 0.00000 0.00000 0.00009 0.00009 -0.00055 D12 0.40885 0.00005 0.00000 0.00051 0.00051 0.40936 D13 1.98684 -0.00004 0.00000 -0.00028 -0.00028 1.98656 D14 -1.74568 0.00005 0.00000 0.00034 0.00034 -1.74535 D15 -0.35731 0.00005 0.00000 0.00030 0.00030 -0.35701 D16 0.05218 0.00010 0.00000 0.00072 0.00072 0.05290 D17 -0.32364 0.00010 0.00000 0.00085 0.00085 -0.32279 D18 -2.87448 0.00001 0.00000 0.00025 0.00025 -2.87423 D19 2.02088 0.00001 0.00000 0.00024 0.00024 2.02111 D20 1.61008 -0.00003 0.00000 -0.00007 -0.00007 1.61001 D21 -3.11054 0.00018 0.00000 0.00237 0.00237 -3.10817 D22 0.62181 0.00009 0.00000 0.00177 0.00177 0.62358 D23 -0.76603 0.00009 0.00000 0.00176 0.00176 -0.76427 D24 -1.17682 0.00004 0.00000 0.00145 0.00145 -1.17537 D25 -2.34443 0.00009 0.00000 0.00058 0.00058 -2.34385 D26 1.38792 0.00000 0.00000 -0.00002 -0.00002 1.38790 D27 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D28 -0.41071 -0.00004 0.00000 -0.00034 -0.00034 -0.41105 D29 -1.98806 0.00005 0.00000 0.00039 0.00039 -1.98767 D30 1.74429 -0.00004 0.00000 -0.00021 -0.00021 1.74408 D31 0.35646 -0.00005 0.00000 -0.00022 -0.00022 0.35624 D32 -0.05434 -0.00009 0.00000 -0.00053 -0.00053 -0.05486 D33 1.43566 -0.00003 0.00000 -0.00039 -0.00039 1.43527 D34 2.46255 0.00003 0.00000 0.00022 0.00022 2.46277 D35 -2.14216 -0.00004 0.00000 -0.00005 -0.00005 -2.14221 D36 1.99089 -0.00007 0.00000 -0.00165 -0.00165 1.98924 D37 -2.70554 0.00001 0.00000 -0.00027 -0.00027 -2.70581 D38 -1.67865 0.00007 0.00000 0.00034 0.00033 -1.67831 D39 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D40 -2.15031 -0.00003 0.00000 -0.00153 -0.00153 -2.15184 D41 -3.10040 -0.00001 0.00000 0.00008 0.00008 -3.10033 D42 -2.07352 0.00005 0.00000 0.00068 0.00068 -2.07283 D43 -0.39504 -0.00002 0.00000 0.00042 0.00042 -0.39462 D44 -2.54518 -0.00005 0.00000 -0.00118 -0.00118 -2.54636 D45 2.72416 -0.00001 0.00000 0.00001 0.00001 2.72416 D46 -2.53214 0.00004 0.00000 0.00062 0.00061 -2.53153 D47 -0.85366 -0.00002 0.00000 0.00035 0.00035 -0.85331 D48 -3.00381 -0.00005 0.00000 -0.00125 -0.00125 -3.00505 D49 -1.43609 0.00003 0.00000 0.00043 0.00043 -1.43566 D50 -2.46287 -0.00003 0.00000 -0.00019 -0.00019 -2.46306 D51 2.14322 0.00004 0.00000 -0.00005 -0.00005 2.14317 D52 -1.98939 0.00007 0.00000 0.00152 0.00151 -1.98787 D53 2.70510 -0.00001 0.00000 0.00031 0.00031 2.70541 D54 1.67832 -0.00007 0.00000 -0.00031 -0.00031 1.67802 D55 0.00122 0.00000 0.00000 -0.00017 -0.00017 0.00105 D56 2.15180 0.00003 0.00000 0.00140 0.00140 2.15320 D57 3.09891 0.00001 0.00000 0.00006 0.00006 3.09897 D58 2.07213 -0.00005 0.00000 -0.00055 -0.00055 2.07158 D59 0.39503 0.00002 0.00000 -0.00041 -0.00042 0.39462 D60 2.54561 0.00005 0.00000 0.00115 0.00115 2.54676 D61 -2.72575 0.00002 0.00000 0.00014 0.00014 -2.72562 D62 2.53065 -0.00004 0.00000 -0.00048 -0.00048 2.53017 D63 0.85355 0.00002 0.00000 -0.00034 -0.00034 0.85321 D64 3.00413 0.00005 0.00000 0.00123 0.00123 3.00536 D65 -0.39422 -0.00002 0.00000 0.00028 0.00028 -0.39395 D66 -0.85279 -0.00003 0.00000 0.00018 0.00018 -0.85260 D67 -2.14077 -0.00004 0.00000 -0.00019 -0.00019 -2.14095 D68 0.00122 0.00000 0.00000 -0.00017 -0.00017 0.00105 D69 -2.54508 -0.00005 0.00000 -0.00123 -0.00123 -2.54631 D70 -3.00364 -0.00006 0.00000 -0.00133 -0.00133 -3.00497 D71 1.99156 -0.00007 0.00000 -0.00170 -0.00170 1.98987 D72 -2.14963 -0.00003 0.00000 -0.00168 -0.00168 -2.15131 D73 -3.10004 -0.00001 0.00000 -0.00002 -0.00002 -3.10006 D74 2.72458 -0.00001 0.00000 -0.00011 -0.00011 2.72446 D75 1.43660 -0.00003 0.00000 -0.00048 -0.00048 1.43611 D76 -2.70460 0.00001 0.00000 -0.00047 -0.00047 -2.70506 D77 -2.07323 0.00004 0.00000 0.00059 0.00059 -2.07264 D78 -2.53179 0.00004 0.00000 0.00050 0.00050 -2.53129 D79 2.46341 0.00002 0.00000 0.00013 0.00013 2.46354 D80 -1.67778 0.00006 0.00000 0.00015 0.00014 -1.67764 D81 2.02560 0.00007 0.00000 0.00100 0.00100 2.02660 D82 0.90513 -0.00005 0.00000 -0.00065 -0.00065 0.90448 D83 0.39422 0.00002 0.00000 -0.00028 -0.00028 0.39394 D84 0.85267 0.00003 0.00000 -0.00017 -0.00017 0.85249 D85 2.14183 0.00004 0.00000 0.00008 0.00008 2.14191 D86 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D87 2.54557 0.00005 0.00000 0.00119 0.00119 2.54675 D88 3.00402 0.00005 0.00000 0.00129 0.00129 3.00531 D89 -1.99001 0.00007 0.00000 0.00155 0.00155 -1.98846 D90 2.15118 0.00003 0.00000 0.00153 0.00153 2.15271 D91 3.09858 0.00001 0.00000 0.00015 0.00015 3.09873 D92 -2.72616 0.00002 0.00000 0.00026 0.00026 -2.72590 D93 -1.43700 0.00003 0.00000 0.00051 0.00051 -1.43648 D94 2.70419 -0.00001 0.00000 0.00050 0.00050 2.70469 D95 2.07188 -0.00004 0.00000 -0.00047 -0.00047 2.07141 D96 2.53033 -0.00003 0.00000 -0.00037 -0.00037 2.52996 D97 -2.46369 -0.00002 0.00000 -0.00011 -0.00011 -2.46381 D98 1.67749 -0.00006 0.00000 -0.00013 -0.00013 1.67737 D99 -2.02679 -0.00007 0.00000 -0.00090 -0.00090 -2.02768 D100 -0.90410 0.00004 0.00000 0.00055 0.00055 -0.90355 D101 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D102 0.40967 0.00005 0.00000 0.00038 0.00038 0.41005 D103 2.34299 -0.00009 0.00000 -0.00054 -0.00054 2.34245 D104 -1.38959 0.00000 0.00000 0.00021 0.00021 -1.38937 D105 -0.35653 0.00005 0.00000 0.00015 0.00015 -0.35638 D106 0.05305 0.00009 0.00000 0.00057 0.00056 0.05362 D107 1.98638 -0.00004 0.00000 -0.00036 -0.00035 1.98602 D108 -1.74620 0.00005 0.00000 0.00040 0.00040 -1.74581 D109 -2.01927 -0.00001 0.00000 -0.00030 -0.00030 -2.01957 D110 -1.60969 0.00004 0.00000 0.00011 0.00011 -1.60957 D111 0.32364 -0.00010 0.00000 -0.00081 -0.00081 0.32283 D112 2.87424 -0.00001 0.00000 -0.00005 -0.00005 2.87419 D113 0.76768 -0.00010 0.00000 -0.00203 -0.00203 0.76566 D114 1.17727 -0.00005 0.00000 -0.00161 -0.00161 1.17565 D115 3.11059 -0.00018 0.00000 -0.00253 -0.00253 3.10806 D116 -0.62199 -0.00009 0.00000 -0.00178 -0.00178 -0.62377 D117 -0.00064 0.00000 0.00000 0.00009 0.00009 -0.00055 D118 -0.41154 -0.00005 0.00000 -0.00021 -0.00021 -0.41175 D119 -2.34385 0.00009 0.00000 0.00061 0.00061 -2.34324 D120 1.38860 0.00000 0.00000 -0.00014 -0.00014 1.38846 D121 0.35567 -0.00004 0.00000 -0.00007 -0.00007 0.35560 D122 -0.05523 -0.00009 0.00000 -0.00036 -0.00036 -0.05560 D123 -1.98754 0.00004 0.00000 0.00045 0.00045 -1.98709 D124 1.74491 -0.00005 0.00000 -0.00030 -0.00030 1.74461 D125 2.01919 0.00001 0.00000 0.00031 0.00031 2.01950 D126 1.60829 -0.00004 0.00000 0.00001 0.00001 1.60830 D127 -0.32402 0.00010 0.00000 0.00083 0.00083 -0.32319 D128 -2.87475 0.00001 0.00000 0.00008 0.00008 -2.87467 D129 -0.76777 0.00010 0.00000 0.00203 0.00203 -0.76574 D130 -1.17868 0.00005 0.00000 0.00174 0.00174 -1.17694 D131 -3.11099 0.00018 0.00000 0.00255 0.00255 -3.10843 D132 0.62147 0.00009 0.00000 0.00180 0.00180 0.62327 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003960 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-8.668276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402884 -0.000792 -0.307152 2 1 0 -1.769637 -0.001308 -1.318679 3 6 0 -0.981687 1.206869 0.235434 4 1 0 -1.301101 2.124184 -0.227230 5 1 0 -0.851307 1.280380 1.299299 6 6 0 -0.980393 -1.207683 0.236099 7 1 0 -1.299072 -2.125676 -0.225719 8 1 0 -0.849425 -1.280275 1.299959 9 6 0 1.402337 0.000557 0.307623 10 1 0 1.767537 0.000430 1.319712 11 6 0 0.980702 1.207693 -0.235682 12 1 0 1.298731 2.125425 0.227111 13 1 0 0.851496 1.280584 -1.299729 14 6 0 0.981717 -1.206660 -0.236255 15 1 0 1.300734 -2.124416 0.225803 16 1 0 0.852134 -1.278976 -1.300298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075962 0.000000 3 C 1.389335 2.120335 0.000000 4 H 2.128913 2.434852 1.075895 0.000000 5 H 2.127516 3.056118 1.074343 1.801280 0.000000 6 C 1.389318 2.120278 2.414552 3.379181 2.708785 7 H 2.128976 2.434940 3.379238 4.249861 3.758643 8 H 2.127487 3.056111 2.708614 3.758545 2.560656 9 C 2.871796 3.564586 2.672820 3.479144 2.774938 10 H 3.563461 4.412789 3.192082 4.039790 2.914967 11 C 2.673393 3.193576 2.018148 2.458995 2.391173 12 H 3.479218 4.040710 2.458479 2.639234 2.546831 13 H 2.776574 2.917866 2.392220 2.548645 3.107166 14 C 2.673101 3.192877 3.146834 4.038052 3.450112 15 H 3.478990 4.039826 4.038193 5.002539 4.168491 16 H 2.775825 2.916583 3.449753 4.167661 4.026155 6 7 8 9 10 6 C 0.000000 7 H 1.075892 0.000000 8 H 1.074347 1.801272 0.000000 9 C 2.672519 3.478926 2.774111 0.000000 10 H 3.191375 4.038907 2.913603 1.075962 0.000000 11 C 3.146826 4.038418 3.449282 1.389293 2.120340 12 H 4.037833 5.002549 4.167057 2.128916 2.434987 13 H 3.450515 4.169058 4.026103 2.127316 3.056042 14 C 2.018167 2.459004 2.391329 1.389279 2.120285 15 H 2.458465 2.638724 2.547464 2.128974 2.435059 16 H 2.392437 2.549374 3.107514 2.127284 3.056026 11 12 13 14 15 11 C 0.000000 12 H 1.075896 0.000000 13 H 1.074338 1.801393 0.000000 14 C 2.414353 3.379052 2.708194 0.000000 15 H 3.379104 4.249842 3.758070 1.075893 0.000000 16 H 2.708036 3.757975 2.559560 1.074342 1.801387 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 -1.408966 -0.000194 -0.277811 2 1 0 -1.796756 -0.000535 -1.281461 3 6 0 -0.976019 1.207277 0.255875 4 1 0 -1.304632 2.124737 -0.200010 5 1 0 -0.823425 1.280713 1.316787 6 6 0 -0.975740 -1.207275 0.256489 7 1 0 -1.304382 -2.125124 -0.198585 8 1 0 -0.822621 -1.279943 1.317382 9 6 0 1.408478 -0.000052 0.278265 10 1 0 1.794728 -0.000354 1.282509 11 6 0 0.976108 1.207274 -0.256107 12 1 0 1.304119 2.124862 0.199955 13 1 0 0.824747 1.280240 -1.317224 14 6 0 0.976082 -1.207079 -0.256725 15 1 0 1.304284 -2.124980 0.198563 16 1 0 0.824282 -1.279320 -1.317832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851066 4.0455831 2.4746157 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 231.8331412524 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) = -231.619305647 A.U. after 8 cycles Convg = 0.5521D-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 -0.000687220 0.000000401 -0.000344445 2 1 -0.000245174 0.000003361 0.000108259 3 6 -0.000202773 -0.000414693 0.000188965 4 1 0.000319281 0.000162386 -0.000112686 5 1 -0.000037704 -0.000020053 -0.000041639 6 6 -0.000205645 0.000411511 0.000183011 7 1 0.000320153 -0.000158231 -0.000124051 8 1 -0.000038625 0.000014971 -0.000045692 9 6 0.000760865 0.000000395 0.000313164 10 1 0.000261674 0.000003926 -0.000112260 11 6 0.000204992 -0.000411339 -0.000155929 12 1 -0.000309376 0.000160516 0.000096539 13 1 -0.000018902 0.000002469 0.000042026 14 6 0.000210389 0.000409270 -0.000147494 15 1 -0.000308721 -0.000156820 0.000106088 16 1 -0.000023215 -0.000008069 0.000046143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760865 RMS 0.000247568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141990 RMS 0.000058714 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02286 0.01498 0.01738 0.01888 0.02044 Eigenvalues --- 0.02392 0.02646 0.03257 0.03704 0.04011 Eigenvalues --- 0.04051 0.04159 0.04204 0.04477 0.04955 Eigenvalues --- 0.04965 0.05182 0.05439 0.05789 0.05984 Eigenvalues --- 0.06116 0.06815 0.06839 0.09636 0.10056 Eigenvalues --- 0.10336 0.10545 0.11521 0.24738 0.24933 Eigenvalues --- 0.24972 0.25996 0.26949 0.27513 0.27779 Eigenvalues --- 0.28211 0.31684 0.32316 0.32452 0.33062 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R12 1 -0.31438 0.31369 -0.23665 0.23602 -0.23566 R21 R16 R25 R13 R22 1 0.23508 -0.16384 0.16340 -0.16112 0.16068 RFO step: Lambda0=1.102068263D-11 Lambda=-2.67709659D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151033 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 -0.00015 -0.00015 2.03312 R2 2.62546 -0.00006 0.00000 0.00022 0.00022 2.62568 R3 2.62543 -0.00006 0.00000 0.00023 0.00022 2.62566 R4 5.05198 0.00013 0.00000 0.00406 0.00407 5.05605 R5 5.24696 0.00003 0.00000 -0.00037 -0.00037 5.24659 R6 5.05143 0.00013 0.00000 0.00422 0.00423 5.05566 R7 5.24555 0.00003 0.00000 -0.00001 -0.00001 5.24554 R8 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R9 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.03000 R10 5.05090 0.00014 0.00000 0.00451 0.00451 5.05541 R11 3.81375 0.00007 0.00000 -0.00074 -0.00074 3.81301 R12 4.64585 -0.00003 0.00000 -0.00574 -0.00574 4.64011 R13 4.52064 -0.00003 0.00000 -0.00416 -0.00416 4.51648 R14 4.64683 -0.00003 0.00000 -0.00589 -0.00590 4.64093 R15 5.24387 0.00004 0.00000 0.00106 0.00107 5.24494 R16 4.51866 -0.00002 0.00000 -0.00312 -0.00313 4.51553 R17 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R18 2.03022 -0.00004 0.00000 -0.00023 -0.00022 2.03000 R19 5.05033 0.00014 0.00000 0.00469 0.00470 5.05503 R20 3.81378 0.00007 0.00000 -0.00075 -0.00075 3.81303 R21 4.64583 -0.00003 0.00000 -0.00571 -0.00571 4.64011 R22 4.52105 -0.00004 0.00000 -0.00434 -0.00434 4.51671 R23 4.64684 -0.00003 0.00000 -0.00587 -0.00588 4.64097 R24 5.24231 0.00004 0.00000 0.00159 0.00159 5.24390 R25 4.51896 -0.00002 0.00000 -0.00319 -0.00319 4.51576 R26 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03313 R27 2.62538 -0.00006 0.00000 0.00025 0.00024 2.62563 R28 2.62536 -0.00006 0.00000 0.00025 0.00025 2.62560 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03021 -0.00002 0.00000 -0.00024 -0.00024 2.02997 R31 2.03314 0.00007 0.00000 0.00016 0.00016 2.03331 R32 2.03021 -0.00002 0.00000 -0.00025 -0.00024 2.02997 A1 2.06111 0.00006 0.00000 0.00117 0.00117 2.06228 A2 2.06104 0.00006 0.00000 0.00119 0.00119 2.06223 A3 1.90631 0.00005 0.00000 0.00228 0.00228 1.90859 A4 1.51166 0.00006 0.00000 0.00240 0.00240 1.51406 A5 1.90582 0.00005 0.00000 0.00243 0.00243 1.90825 A6 1.51109 0.00006 0.00000 0.00257 0.00258 1.51367 A7 2.10621 -0.00014 0.00000 -0.00300 -0.00300 2.10322 A8 1.68235 -0.00012 0.00000 -0.00314 -0.00315 1.67920 A9 1.86889 -0.00009 0.00000 -0.00292 -0.00293 1.86597 A10 1.68212 -0.00012 0.00000 -0.00307 -0.00307 1.67905 A11 1.86897 -0.00009 0.00000 -0.00294 -0.00295 1.86602 A12 0.93706 -0.00009 0.00000 -0.00153 -0.00154 0.93553 A13 1.03956 -0.00007 0.00000 -0.00126 -0.00127 1.03830 A14 1.03952 -0.00007 0.00000 -0.00125 -0.00125 1.03827 A15 0.95820 -0.00005 0.00000 -0.00101 -0.00101 0.95719 A16 2.07507 -0.00003 0.00000 0.00135 0.00136 2.07643 A17 2.07487 0.00005 0.00000 -0.00022 -0.00023 2.07464 A18 1.45921 0.00012 0.00000 0.00316 0.00316 1.46237 A19 2.22013 0.00008 0.00000 0.00331 0.00332 2.22345 A20 1.98616 0.00001 0.00000 0.00003 0.00002 1.98618 A21 2.29324 -0.00012 0.00000 -0.00397 -0.00397 2.28927 A22 1.52615 -0.00010 0.00000 -0.00484 -0.00485 1.52130 A23 1.49600 -0.00008 0.00000 -0.00242 -0.00241 1.49358 A24 1.43560 -0.00004 0.00000 -0.00084 -0.00084 1.43476 A25 2.14167 -0.00004 0.00000 -0.00076 -0.00077 2.14090 A26 0.85180 -0.00002 0.00000 0.00036 0.00036 0.85216 A27 0.86022 -0.00001 0.00000 -0.00026 -0.00026 0.85996 A28 0.76050 0.00001 0.00000 0.00086 0.00086 0.76135 A29 2.07520 -0.00003 0.00000 0.00130 0.00131 2.07651 A30 2.07484 0.00005 0.00000 -0.00022 -0.00022 2.07462 A31 1.45942 0.00012 0.00000 0.00309 0.00309 1.46251 A32 2.21987 0.00009 0.00000 0.00338 0.00338 2.22326 A33 1.98614 0.00001 0.00000 0.00003 0.00003 1.98617 A34 2.29337 -0.00012 0.00000 -0.00400 -0.00400 2.28937 A35 1.52565 -0.00010 0.00000 -0.00468 -0.00468 1.52097 A36 1.49653 -0.00008 0.00000 -0.00257 -0.00256 1.49396 A37 1.43623 -0.00005 0.00000 -0.00101 -0.00101 1.43522 A38 2.14187 -0.00004 0.00000 -0.00080 -0.00081 2.14106 A39 0.85189 -0.00002 0.00000 0.00033 0.00033 0.85222 A40 0.86025 -0.00001 0.00000 -0.00026 -0.00027 0.85998 A41 0.76046 0.00001 0.00000 0.00087 0.00087 0.76133 A42 0.93737 -0.00009 0.00000 -0.00170 -0.00170 0.93566 A43 1.04030 -0.00008 0.00000 -0.00169 -0.00170 1.03861 A44 1.90520 0.00006 0.00000 0.00239 0.00239 1.90759 A45 1.68259 -0.00012 0.00000 -0.00326 -0.00327 1.67932 A46 1.04025 -0.00008 0.00000 -0.00167 -0.00167 1.03858 A47 0.95928 -0.00007 0.00000 -0.00167 -0.00167 0.95761 A48 1.51032 0.00007 0.00000 0.00261 0.00262 1.51293 A49 1.87003 -0.00011 0.00000 -0.00350 -0.00350 1.86653 A50 1.90470 0.00006 0.00000 0.00255 0.00255 1.90725 A51 1.68281 -0.00012 0.00000 -0.00333 -0.00333 1.67947 A52 1.50973 0.00007 0.00000 0.00280 0.00280 1.51253 A53 1.86996 -0.00011 0.00000 -0.00348 -0.00348 1.86648 A54 2.06118 0.00006 0.00000 0.00098 0.00098 2.06216 A55 2.06111 0.00006 0.00000 0.00100 0.00101 2.06211 A56 2.10603 -0.00014 0.00000 -0.00277 -0.00278 2.10325 A57 0.85160 -0.00002 0.00000 0.00041 0.00041 0.85202 A58 0.86032 -0.00002 0.00000 -0.00033 -0.00033 0.85998 A59 1.45883 0.00012 0.00000 0.00331 0.00331 1.46215 A60 2.29247 -0.00012 0.00000 -0.00379 -0.00380 2.28866 A61 0.76051 0.00001 0.00000 0.00081 0.00081 0.76132 A62 2.21945 0.00009 0.00000 0.00355 0.00356 2.22301 A63 1.52568 -0.00010 0.00000 -0.00477 -0.00477 1.52091 A64 1.43691 -0.00006 0.00000 -0.00149 -0.00148 1.43543 A65 1.49514 -0.00007 0.00000 -0.00217 -0.00217 1.49297 A66 2.14311 -0.00006 0.00000 -0.00151 -0.00151 2.14160 A67 2.07513 -0.00003 0.00000 0.00134 0.00135 2.07649 A68 2.07461 0.00007 0.00000 -0.00003 -0.00003 2.07458 A69 1.98636 0.00000 0.00000 -0.00001 -0.00002 1.98634 A70 0.85169 -0.00002 0.00000 0.00038 0.00038 0.85208 A71 0.86035 -0.00002 0.00000 -0.00034 -0.00035 0.86000 A72 1.45904 0.00012 0.00000 0.00325 0.00325 1.46229 A73 2.29256 -0.00012 0.00000 -0.00381 -0.00381 2.28874 A74 0.76048 0.00001 0.00000 0.00081 0.00081 0.76129 A75 2.21918 0.00009 0.00000 0.00364 0.00364 2.22282 A76 1.52516 -0.00010 0.00000 -0.00459 -0.00460 1.52056 A77 1.43761 -0.00007 0.00000 -0.00172 -0.00172 1.43589 A78 1.49563 -0.00007 0.00000 -0.00230 -0.00230 1.49333 A79 2.14340 -0.00006 0.00000 -0.00163 -0.00163 2.14177 A80 2.07525 -0.00003 0.00000 0.00131 0.00132 2.07657 A81 2.07458 0.00007 0.00000 -0.00002 -0.00003 2.07455 A82 1.98635 0.00000 0.00000 0.00000 -0.00001 1.98633 D1 0.32238 -0.00009 0.00000 -0.00324 -0.00324 0.31914 D2 2.87366 -0.00002 0.00000 -0.00113 -0.00114 2.87253 D3 -2.02119 -0.00001 0.00000 -0.00106 -0.00106 -2.02225 D4 -1.61128 0.00002 0.00000 -0.00011 -0.00011 -1.61138 D5 3.10775 -0.00012 0.00000 -0.00499 -0.00498 3.10277 D6 -0.62415 -0.00006 0.00000 -0.00288 -0.00288 -0.62703 D7 0.76418 -0.00005 0.00000 -0.00281 -0.00281 0.76138 D8 1.17409 -0.00002 0.00000 -0.00185 -0.00185 1.17225 D9 2.34302 -0.00007 0.00000 -0.00192 -0.00192 2.34110 D10 -1.38889 -0.00001 0.00000 0.00019 0.00019 -1.38870 D11 -0.00055 0.00000 0.00000 0.00026 0.00026 -0.00029 D12 0.40936 0.00003 0.00000 0.00121 0.00122 0.41058 D13 1.98656 -0.00004 0.00000 -0.00141 -0.00141 1.98514 D14 -1.74535 0.00002 0.00000 0.00069 0.00069 -1.74465 D15 -0.35701 0.00003 0.00000 0.00076 0.00076 -0.35625 D16 0.05290 0.00006 0.00000 0.00172 0.00172 0.05462 D17 -0.32279 0.00009 0.00000 0.00336 0.00336 -0.31943 D18 -2.87423 0.00002 0.00000 0.00133 0.00133 -2.87290 D19 2.02111 0.00001 0.00000 0.00109 0.00109 2.02220 D20 1.61001 -0.00002 0.00000 0.00049 0.00049 1.61051 D21 -3.10817 0.00013 0.00000 0.00512 0.00511 -3.10307 D22 0.62358 0.00006 0.00000 0.00308 0.00308 0.62665 D23 -0.76427 0.00005 0.00000 0.00284 0.00284 -0.76143 D24 -1.17537 0.00002 0.00000 0.00224 0.00224 -1.17313 D25 -2.34385 0.00008 0.00000 0.00217 0.00217 -2.34168 D26 1.38790 0.00001 0.00000 0.00014 0.00014 1.38804 D27 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D28 -0.41105 -0.00003 0.00000 -0.00070 -0.00070 -0.41175 D29 -1.98767 0.00004 0.00000 0.00175 0.00175 -1.98592 D30 1.74408 -0.00002 0.00000 -0.00028 -0.00028 1.74380 D31 0.35624 -0.00003 0.00000 -0.00053 -0.00052 0.35571 D32 -0.05486 -0.00006 0.00000 -0.00112 -0.00112 -0.05598 D33 1.43527 -0.00002 0.00000 -0.00087 -0.00087 1.43440 D34 2.46277 0.00002 0.00000 0.00024 0.00024 2.46300 D35 -2.14221 -0.00003 0.00000 -0.00045 -0.00045 -2.14265 D36 1.98924 -0.00005 0.00000 -0.00390 -0.00389 1.98535 D37 -2.70581 0.00001 0.00000 -0.00022 -0.00023 -2.70603 D38 -1.67831 0.00005 0.00000 0.00088 0.00088 -1.67743 D39 -0.00010 0.00000 0.00000 0.00019 0.00020 0.00010 D40 -2.15184 -0.00002 0.00000 -0.00325 -0.00325 -2.15509 D41 -3.10033 -0.00001 0.00000 0.00030 0.00030 -3.10003 D42 -2.07283 0.00003 0.00000 0.00140 0.00140 -2.07143 D43 -0.39462 -0.00002 0.00000 0.00072 0.00072 -0.39390 D44 -2.54636 -0.00004 0.00000 -0.00273 -0.00272 -2.54908 D45 2.72416 -0.00001 0.00000 0.00012 0.00012 2.72428 D46 -2.53153 0.00003 0.00000 0.00123 0.00123 -2.53030 D47 -0.85331 -0.00002 0.00000 0.00054 0.00054 -0.85277 D48 -3.00505 -0.00005 0.00000 -0.00291 -0.00290 -3.00795 D49 -1.43566 0.00002 0.00000 0.00099 0.00099 -1.43467 D50 -2.46306 -0.00002 0.00000 -0.00014 -0.00014 -2.46320 D51 2.14317 0.00003 0.00000 0.00015 0.00015 2.14332 D52 -1.98787 0.00005 0.00000 0.00349 0.00348 -1.98439 D53 2.70541 -0.00001 0.00000 0.00035 0.00035 2.70576 D54 1.67802 -0.00005 0.00000 -0.00079 -0.00078 1.67723 D55 0.00105 0.00000 0.00000 -0.00049 -0.00049 0.00056 D56 2.15320 0.00002 0.00000 0.00285 0.00284 2.15604 D57 3.09897 0.00001 0.00000 0.00013 0.00013 3.09910 D58 2.07158 -0.00003 0.00000 -0.00101 -0.00101 2.07057 D59 0.39462 0.00002 0.00000 -0.00071 -0.00072 0.39390 D60 2.54676 0.00004 0.00000 0.00263 0.00262 2.54938 D61 -2.72562 0.00002 0.00000 0.00033 0.00033 -2.72529 D62 2.53017 -0.00002 0.00000 -0.00080 -0.00080 2.52937 D63 0.85321 0.00002 0.00000 -0.00051 -0.00051 0.85270 D64 3.00536 0.00005 0.00000 0.00283 0.00282 3.00818 D65 -0.39395 -0.00002 0.00000 0.00031 0.00031 -0.39363 D66 -0.85260 -0.00003 0.00000 0.00008 0.00008 -0.85252 D67 -2.14095 -0.00003 0.00000 -0.00088 -0.00088 -2.14184 D68 0.00105 0.00000 0.00000 -0.00049 -0.00049 0.00056 D69 -2.54631 -0.00004 0.00000 -0.00291 -0.00290 -2.54921 D70 -3.00497 -0.00005 0.00000 -0.00314 -0.00313 -3.00810 D71 1.98987 -0.00006 0.00000 -0.00411 -0.00410 1.98577 D72 -2.15131 -0.00003 0.00000 -0.00372 -0.00371 -2.15502 D73 -3.10006 -0.00001 0.00000 0.00002 0.00002 -3.10004 D74 2.72446 -0.00001 0.00000 -0.00021 -0.00021 2.72425 D75 1.43611 -0.00002 0.00000 -0.00117 -0.00118 1.43494 D76 -2.70506 0.00001 0.00000 -0.00078 -0.00079 -2.70585 D77 -2.07264 0.00003 0.00000 0.00119 0.00119 -2.07145 D78 -2.53129 0.00002 0.00000 0.00096 0.00096 -2.53034 D79 2.46354 0.00001 0.00000 -0.00001 -0.00001 2.46353 D80 -1.67764 0.00004 0.00000 0.00038 0.00038 -1.67726 D81 2.02660 0.00005 0.00000 0.00216 0.00216 2.02877 D82 0.90448 -0.00003 0.00000 -0.00128 -0.00128 0.90320 D83 0.39394 0.00002 0.00000 -0.00031 -0.00031 0.39363 D84 0.85249 0.00003 0.00000 -0.00005 -0.00005 0.85245 D85 2.14191 0.00003 0.00000 0.00059 0.00058 2.14250 D86 -0.00010 0.00000 0.00000 0.00019 0.00020 0.00010 D87 2.54675 0.00004 0.00000 0.00276 0.00276 2.54951 D88 3.00531 0.00005 0.00000 0.00303 0.00302 3.00833 D89 -1.98846 0.00005 0.00000 0.00366 0.00365 -1.98481 D90 2.15271 0.00002 0.00000 0.00327 0.00326 2.15598 D91 3.09873 0.00001 0.00000 0.00038 0.00039 3.09912 D92 -2.72590 0.00002 0.00000 0.00065 0.00065 -2.72525 D93 -1.43648 0.00002 0.00000 0.00128 0.00128 -1.43520 D94 2.70469 -0.00001 0.00000 0.00089 0.00089 2.70558 D95 2.07141 -0.00003 0.00000 -0.00082 -0.00082 2.07059 D96 2.52996 -0.00002 0.00000 -0.00056 -0.00055 2.52940 D97 -2.46381 -0.00001 0.00000 0.00008 0.00008 -2.46373 D98 1.67737 -0.00004 0.00000 -0.00032 -0.00031 1.67705 D99 -2.02768 -0.00005 0.00000 -0.00184 -0.00184 -2.02952 D100 -0.90355 0.00003 0.00000 0.00100 0.00100 -0.90255 D101 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D102 0.41005 0.00003 0.00000 0.00084 0.00084 0.41089 D103 2.34245 -0.00007 0.00000 -0.00197 -0.00197 2.34049 D104 -1.38937 -0.00001 0.00000 0.00039 0.00039 -1.38898 D105 -0.35638 0.00003 0.00000 0.00035 0.00034 -0.35604 D106 0.05362 0.00006 0.00000 0.00129 0.00129 0.05490 D107 1.98602 -0.00004 0.00000 -0.00152 -0.00152 1.98450 D108 -1.74581 0.00003 0.00000 0.00084 0.00084 -1.74497 D109 -2.01957 -0.00002 0.00000 -0.00137 -0.00137 -2.02094 D110 -1.60957 0.00002 0.00000 -0.00043 -0.00043 -1.61000 D111 0.32283 -0.00009 0.00000 -0.00324 -0.00324 0.31959 D112 2.87419 -0.00002 0.00000 -0.00088 -0.00088 2.87331 D113 0.76566 -0.00006 0.00000 -0.00360 -0.00360 0.76206 D114 1.17565 -0.00003 0.00000 -0.00266 -0.00266 1.17300 D115 3.10806 -0.00013 0.00000 -0.00547 -0.00546 3.10260 D116 -0.62377 -0.00006 0.00000 -0.00311 -0.00310 -0.62687 D117 -0.00055 0.00000 0.00000 0.00026 0.00026 -0.00029 D118 -0.41175 -0.00003 0.00000 -0.00031 -0.00031 -0.41206 D119 -2.34324 0.00007 0.00000 0.00219 0.00219 -2.34105 D120 1.38846 0.00001 0.00000 -0.00014 -0.00014 1.38832 D121 0.35560 -0.00003 0.00000 -0.00010 -0.00010 0.35550 D122 -0.05560 -0.00006 0.00000 -0.00067 -0.00067 -0.05626 D123 -1.98709 0.00004 0.00000 0.00183 0.00183 -1.98526 D124 1.74461 -0.00003 0.00000 -0.00050 -0.00050 1.74412 D125 2.01950 0.00002 0.00000 0.00139 0.00139 2.02089 D126 1.60830 -0.00001 0.00000 0.00082 0.00082 1.60913 D127 -0.32319 0.00009 0.00000 0.00333 0.00332 -0.31987 D128 -2.87467 0.00002 0.00000 0.00099 0.00099 -2.87368 D129 -0.76574 0.00006 0.00000 0.00363 0.00362 -0.76212 D130 -1.17694 0.00003 0.00000 0.00306 0.00305 -1.17389 D131 -3.10843 0.00013 0.00000 0.00556 0.00555 -3.10288 D132 0.62327 0.00006 0.00000 0.00323 0.00323 0.62649 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009680 0.001800 NO RMS Displacement 0.001512 0.001200 NO Predicted change in Energy=-1.338937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405665 -0.000756 -0.308270 2 1 0 -1.774095 -0.001176 -1.319101 3 6 0 -0.981669 1.205924 0.234614 4 1 0 -1.297099 2.124874 -0.227746 5 1 0 -0.850691 1.278517 1.298353 6 6 0 -0.980422 -1.206767 0.235091 7 1 0 -1.295081 -2.126279 -0.226675 8 1 0 -0.849036 -1.278669 1.298828 9 6 0 1.405482 0.000603 0.308391 10 1 0 1.772660 0.000579 1.319685 11 6 0 0.980725 1.206842 -0.234805 12 1 0 1.294809 2.126132 0.227790 13 1 0 0.850279 1.279171 -1.298613 14 6 0 0.981782 -1.205825 -0.235178 15 1 0 1.296837 -2.125037 0.226907 16 1 0 0.851069 -1.277799 -1.298977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.389451 2.121100 0.000000 4 H 2.129924 2.436939 1.075985 0.000000 5 H 2.127387 3.056364 1.074228 1.801272 0.000000 6 C 1.389437 2.121057 2.412692 3.378511 2.706288 7 H 2.129961 2.436988 3.378549 4.251153 3.757104 8 H 2.127360 3.056350 2.706168 3.757033 2.557186 9 C 2.877989 3.571897 2.675207 3.479069 2.775501 10 H 3.570993 4.420709 3.196336 4.041113 2.918141 11 C 2.675546 3.197505 2.017757 2.455874 2.389518 12 H 3.479019 4.041842 2.455439 2.631635 2.543173 13 H 2.776378 2.920111 2.390017 2.544248 3.104437 14 C 2.675339 3.197018 3.145215 4.035704 3.446974 15 H 3.478866 4.041232 4.035710 4.999696 4.164620 16 H 2.775822 2.919188 3.446696 4.164174 4.022047 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074229 1.801266 0.000000 9 C 2.675006 3.478931 2.774951 0.000000 10 H 3.195855 4.040518 2.917225 1.075888 0.000000 11 C 3.145220 4.035970 3.446422 1.389422 2.121007 12 H 4.035461 4.999707 4.163636 2.129934 2.436914 13 H 3.447260 4.165178 4.022054 2.127310 3.056316 14 C 2.017770 2.455893 2.389639 1.389409 2.120966 15 H 2.455442 2.631307 2.543644 2.129974 2.436968 16 H 2.390140 2.544742 3.104665 2.127279 3.056300 11 12 13 14 15 11 C 0.000000 12 H 1.075982 0.000000 13 H 1.074213 1.801348 0.000000 14 C 2.412667 3.378500 2.706177 0.000000 15 H 3.378539 4.251170 3.757028 1.075980 0.000000 16 H 2.706051 3.756949 2.556970 1.074213 1.801345 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 -1.412201 -0.000036 -0.276895 2 1 0 -1.803039 -0.000243 -1.279276 3 6 0 -0.975606 1.206414 0.256431 4 1 0 -1.300776 2.125537 -0.198784 5 1 0 -0.820946 1.278915 1.316992 6 6 0 -0.975590 -1.206278 0.256852 7 1 0 -1.300922 -2.125617 -0.197806 8 1 0 -0.820597 -1.278272 1.317400 9 6 0 1.411976 -0.000137 0.277042 10 1 0 1.801572 -0.000373 1.279913 11 6 0 0.975854 1.206333 -0.256551 12 1 0 1.300630 2.125451 0.198949 13 1 0 0.821799 1.278754 -1.317191 14 6 0 0.975661 -1.206334 -0.256975 15 1 0 1.300450 -2.125719 0.197972 16 1 0 0.821265 -1.278216 -1.317602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903399 4.0400043 2.4735987 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 231.8205106751 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) = -231.619320093 A.U. after 9 cycles Convg = 0.4569D-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 0.000179834 0.000002127 -0.000137598 2 1 -0.000137913 0.000002770 0.000052138 3 6 -0.000201217 -0.000084921 0.000156478 4 1 0.000067359 0.000041278 -0.000024900 5 1 -0.000100001 -0.000008367 0.000041721 6 6 -0.000205968 0.000081896 0.000153576 7 1 0.000069428 -0.000038493 -0.000032580 8 1 -0.000098916 0.000004370 0.000040038 9 6 -0.000159443 0.000001418 0.000165764 10 1 0.000169973 0.000002818 -0.000061126 11 6 0.000175179 -0.000082635 -0.000142658 12 1 -0.000048937 0.000038124 0.000010905 13 1 0.000081202 0.000003935 -0.000050964 14 6 0.000179094 0.000079717 -0.000138733 15 1 -0.000049577 -0.000035261 0.000017854 16 1 0.000079902 -0.000008777 -0.000049915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205968 RMS 0.000100270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055018 RMS 0.000015455 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02283 0.00900 0.01727 0.01837 0.01994 Eigenvalues --- 0.02062 0.02396 0.03253 0.03705 0.03932 Eigenvalues --- 0.04007 0.04158 0.04194 0.04489 0.04953 Eigenvalues --- 0.04954 0.05174 0.05358 0.05790 0.05985 Eigenvalues --- 0.06113 0.06821 0.06850 0.09643 0.10038 Eigenvalues --- 0.10309 0.10549 0.11399 0.24760 0.24941 Eigenvalues --- 0.24995 0.25923 0.26966 0.27542 0.27747 Eigenvalues --- 0.28219 0.31674 0.32325 0.32435 0.33066 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R23 R12 1 -0.31428 0.31395 -0.23638 0.23595 -0.23540 R21 R16 R25 R13 R22 1 0.23501 -0.16368 0.16342 -0.16093 0.16065 RFO step: Lambda0=6.042600448D-12 Lambda=-2.75493944D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039689 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62568 -0.00002 0.00000 -0.00021 -0.00021 2.62547 R3 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R4 5.05605 0.00001 0.00000 0.00254 0.00254 5.05859 R5 5.24659 0.00002 0.00000 0.00168 0.00168 5.24827 R6 5.05566 0.00001 0.00000 0.00260 0.00260 5.05826 R7 5.24554 0.00002 0.00000 0.00184 0.00184 5.24739 R8 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R9 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03000 R10 5.05541 0.00001 0.00000 0.00267 0.00267 5.05808 R11 3.81301 0.00004 0.00000 0.00403 0.00403 3.81704 R12 4.64011 0.00002 0.00000 0.00228 0.00228 4.64239 R13 4.51648 0.00005 0.00000 0.00305 0.00305 4.51953 R14 4.64093 0.00001 0.00000 0.00216 0.00216 4.64309 R15 5.24494 0.00002 0.00000 0.00203 0.00203 5.24697 R16 4.51553 0.00006 0.00000 0.00326 0.00326 4.51880 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03001 R19 5.05503 0.00001 0.00000 0.00273 0.00273 5.05776 R20 3.81303 0.00004 0.00000 0.00403 0.00403 3.81707 R21 4.64011 0.00002 0.00000 0.00229 0.00229 4.64240 R22 4.51671 0.00005 0.00000 0.00303 0.00303 4.51974 R23 4.64097 0.00001 0.00000 0.00215 0.00215 4.64312 R24 5.24390 0.00002 0.00000 0.00220 0.00220 5.24610 R25 4.51576 0.00005 0.00000 0.00325 0.00325 4.51901 R26 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03313 R27 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R28 2.62560 -0.00002 0.00000 -0.00019 -0.00020 2.62541 R29 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R30 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R31 2.03331 0.00001 0.00000 0.00001 0.00001 2.03331 R32 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 A1 2.06228 0.00001 0.00000 0.00025 0.00025 2.06252 A2 2.06223 0.00001 0.00000 0.00025 0.00025 2.06248 A3 1.90859 0.00001 0.00000 0.00037 0.00037 1.90896 A4 1.51406 0.00001 0.00000 0.00052 0.00052 1.51458 A5 1.90825 0.00001 0.00000 0.00042 0.00042 1.90867 A6 1.51367 0.00001 0.00000 0.00058 0.00058 1.51424 A7 2.10322 -0.00001 0.00000 -0.00003 -0.00003 2.10319 A8 1.67920 0.00000 0.00000 0.00004 0.00004 1.67924 A9 1.86597 0.00000 0.00000 0.00009 0.00009 1.86606 A10 1.67905 0.00000 0.00000 0.00006 0.00006 1.67911 A11 1.86602 0.00000 0.00000 0.00009 0.00009 1.86611 A12 0.93553 -0.00001 0.00000 -0.00059 -0.00059 0.93494 A13 1.03830 -0.00001 0.00000 -0.00060 -0.00060 1.03770 A14 1.03827 -0.00001 0.00000 -0.00059 -0.00059 1.03768 A15 0.95719 -0.00002 0.00000 -0.00053 -0.00053 0.95666 A16 2.07643 0.00000 0.00000 0.00046 0.00046 2.07689 A17 2.07464 0.00000 0.00000 0.00016 0.00016 2.07481 A18 1.46237 0.00000 0.00000 -0.00003 -0.00003 1.46234 A19 2.22345 0.00000 0.00000 -0.00056 -0.00056 2.22289 A20 1.98618 0.00001 0.00000 0.00022 0.00022 1.98640 A21 2.28927 -0.00003 0.00000 -0.00121 -0.00121 2.28806 A22 1.52130 -0.00002 0.00000 -0.00091 -0.00091 1.52039 A23 1.49358 -0.00001 0.00000 -0.00052 -0.00052 1.49307 A24 1.43476 0.00002 0.00000 0.00004 0.00004 1.43480 A25 2.14090 0.00001 0.00000 -0.00049 -0.00049 2.14041 A26 0.85216 0.00000 0.00000 -0.00040 -0.00040 0.85176 A27 0.85996 -0.00001 0.00000 -0.00053 -0.00053 0.85943 A28 0.76135 0.00000 0.00000 -0.00040 -0.00040 0.76095 A29 2.07651 0.00000 0.00000 0.00045 0.00045 2.07696 A30 2.07462 0.00000 0.00000 0.00017 0.00017 2.07479 A31 1.46251 0.00000 0.00000 -0.00005 -0.00005 1.46246 A32 2.22326 0.00000 0.00000 -0.00053 -0.00053 2.22273 A33 1.98617 0.00001 0.00000 0.00022 0.00022 1.98639 A34 2.28937 -0.00003 0.00000 -0.00123 -0.00123 2.28814 A35 1.52097 -0.00002 0.00000 -0.00087 -0.00087 1.52011 A36 1.49396 -0.00002 0.00000 -0.00057 -0.00057 1.49339 A37 1.43522 0.00001 0.00000 -0.00002 -0.00002 1.43520 A38 2.14106 0.00001 0.00000 -0.00051 -0.00051 2.14055 A39 0.85222 0.00000 0.00000 -0.00041 -0.00041 0.85181 A40 0.85998 -0.00001 0.00000 -0.00054 -0.00054 0.85944 A41 0.76133 0.00000 0.00000 -0.00040 -0.00040 0.76093 A42 0.93566 -0.00001 0.00000 -0.00063 -0.00063 0.93503 A43 1.03861 -0.00002 0.00000 -0.00069 -0.00068 1.03792 A44 1.90759 0.00002 0.00000 0.00047 0.00047 1.90806 A45 1.67932 -0.00001 0.00000 0.00000 0.00000 1.67932 A46 1.03858 -0.00002 0.00000 -0.00068 -0.00068 1.03790 A47 0.95761 -0.00002 0.00000 -0.00065 -0.00065 0.95695 A48 1.51293 0.00002 0.00000 0.00064 0.00064 1.51357 A49 1.86653 -0.00001 0.00000 -0.00004 -0.00004 1.86649 A50 1.90725 0.00002 0.00000 0.00052 0.00052 1.90777 A51 1.67947 -0.00001 0.00000 -0.00002 -0.00002 1.67945 A52 1.51253 0.00002 0.00000 0.00070 0.00070 1.51324 A53 1.86648 -0.00001 0.00000 -0.00004 -0.00004 1.86644 A54 2.06216 0.00001 0.00000 0.00022 0.00022 2.06239 A55 2.06211 0.00001 0.00000 0.00023 0.00023 2.06234 A56 2.10325 -0.00001 0.00000 0.00000 0.00000 2.10326 A57 0.85202 0.00000 0.00000 -0.00037 -0.00037 0.85165 A58 0.85998 -0.00001 0.00000 -0.00054 -0.00054 0.85945 A59 1.46215 0.00001 0.00000 0.00001 0.00001 1.46216 A60 2.28866 -0.00002 0.00000 -0.00111 -0.00111 2.28755 A61 0.76132 0.00000 0.00000 -0.00040 -0.00040 0.76091 A62 2.22301 0.00000 0.00000 -0.00047 -0.00047 2.22254 A63 1.52091 -0.00002 0.00000 -0.00085 -0.00085 1.52005 A64 1.43543 0.00001 0.00000 -0.00009 -0.00009 1.43534 A65 1.49297 -0.00001 0.00000 -0.00042 -0.00042 1.49254 A66 2.14160 0.00000 0.00000 -0.00064 -0.00064 2.14096 A67 2.07649 0.00000 0.00000 0.00044 0.00044 2.07692 A68 2.07458 0.00000 0.00000 0.00018 0.00018 2.07476 A69 1.98634 0.00000 0.00000 0.00022 0.00022 1.98656 A70 0.85208 0.00000 0.00000 -0.00038 -0.00038 0.85170 A71 0.86000 -0.00001 0.00000 -0.00054 -0.00054 0.85946 A72 1.46229 0.00001 0.00000 -0.00001 -0.00001 1.46228 A73 2.28874 -0.00002 0.00000 -0.00112 -0.00112 2.28762 A74 0.76129 0.00000 0.00000 -0.00040 -0.00040 0.76089 A75 2.22282 0.00000 0.00000 -0.00045 -0.00045 2.22238 A76 1.52056 -0.00002 0.00000 -0.00080 -0.00080 1.51976 A77 1.43589 0.00001 0.00000 -0.00015 -0.00015 1.43574 A78 1.49333 -0.00001 0.00000 -0.00047 -0.00047 1.49285 A79 2.14177 0.00000 0.00000 -0.00066 -0.00066 2.14110 A80 2.07657 0.00000 0.00000 0.00042 0.00042 2.07700 A81 2.07455 0.00001 0.00000 0.00018 0.00018 2.07473 A82 1.98633 0.00000 0.00000 0.00022 0.00022 1.98655 D1 0.31914 -0.00004 0.00000 -0.00185 -0.00185 0.31728 D2 2.87253 -0.00003 0.00000 -0.00024 -0.00024 2.87229 D3 -2.02225 -0.00002 0.00000 -0.00055 -0.00055 -2.02280 D4 -1.61138 -0.00001 0.00000 -0.00044 -0.00044 -1.61182 D5 3.10277 -0.00001 0.00000 -0.00035 -0.00035 3.10242 D6 -0.62703 0.00001 0.00000 0.00127 0.00127 -0.62576 D7 0.76138 0.00002 0.00000 0.00095 0.00095 0.76233 D8 1.17225 0.00002 0.00000 0.00107 0.00107 1.17331 D9 2.34110 -0.00003 0.00000 -0.00124 -0.00124 2.33986 D10 -1.38870 -0.00001 0.00000 0.00038 0.00038 -1.38832 D11 -0.00029 0.00000 0.00000 0.00007 0.00007 -0.00023 D12 0.41058 0.00001 0.00000 0.00018 0.00018 0.41076 D13 1.98514 -0.00002 0.00000 -0.00103 -0.00103 1.98411 D14 -1.74465 -0.00001 0.00000 0.00059 0.00059 -1.74407 D15 -0.35625 0.00000 0.00000 0.00027 0.00027 -0.35597 D16 0.05462 0.00001 0.00000 0.00039 0.00039 0.05501 D17 -0.31943 0.00004 0.00000 0.00190 0.00190 -0.31753 D18 -2.87290 0.00003 0.00000 0.00030 0.00030 -2.87259 D19 2.02220 0.00002 0.00000 0.00056 0.00056 2.02276 D20 1.61051 0.00001 0.00000 0.00057 0.00057 1.61108 D21 -3.10307 0.00001 0.00000 0.00040 0.00040 -3.10267 D22 0.62665 -0.00001 0.00000 -0.00120 -0.00120 0.62545 D23 -0.76143 -0.00002 0.00000 -0.00095 -0.00095 -0.76238 D24 -1.17313 -0.00002 0.00000 -0.00094 -0.00094 -1.17407 D25 -2.34168 0.00003 0.00000 0.00133 0.00133 -2.34035 D26 1.38804 0.00001 0.00000 -0.00027 -0.00027 1.38776 D27 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D28 -0.41175 -0.00001 0.00000 -0.00001 -0.00001 -0.41175 D29 -1.98592 0.00003 0.00000 0.00115 0.00115 -1.98477 D30 1.74380 0.00001 0.00000 -0.00045 -0.00045 1.74334 D31 0.35571 0.00000 0.00000 -0.00019 -0.00019 0.35552 D32 -0.05598 -0.00001 0.00000 -0.00019 -0.00019 -0.05617 D33 1.43440 -0.00001 0.00000 0.00003 0.00003 1.43443 D34 2.46300 0.00000 0.00000 -0.00010 -0.00010 2.46291 D35 -2.14265 -0.00001 0.00000 -0.00041 -0.00041 -2.14306 D36 1.98535 -0.00001 0.00000 -0.00054 -0.00054 1.98481 D37 -2.70603 0.00001 0.00000 0.00047 0.00047 -2.70557 D38 -1.67743 0.00001 0.00000 0.00034 0.00034 -1.67709 D39 0.00010 0.00000 0.00000 0.00003 0.00003 0.00012 D40 -2.15509 0.00000 0.00000 -0.00010 -0.00010 -2.15518 D41 -3.10003 0.00000 0.00000 0.00017 0.00017 -3.09986 D42 -2.07143 0.00000 0.00000 0.00005 0.00005 -2.07138 D43 -0.39390 -0.00001 0.00000 -0.00027 -0.00027 -0.39417 D44 -2.54908 -0.00001 0.00000 -0.00039 -0.00039 -2.54948 D45 2.72428 0.00000 0.00000 0.00018 0.00018 2.72447 D46 -2.53030 0.00000 0.00000 0.00006 0.00006 -2.53024 D47 -0.85277 -0.00001 0.00000 -0.00026 -0.00026 -0.85303 D48 -3.00795 -0.00001 0.00000 -0.00038 -0.00038 -3.00834 D49 -1.43467 0.00001 0.00000 0.00002 0.00002 -1.43465 D50 -2.46320 0.00000 0.00000 0.00013 0.00013 -2.46307 D51 2.14332 0.00001 0.00000 0.00032 0.00032 2.14363 D52 -1.98439 0.00001 0.00000 0.00040 0.00040 -1.98399 D53 2.70576 -0.00001 0.00000 -0.00043 -0.00043 2.70534 D54 1.67723 -0.00001 0.00000 -0.00031 -0.00031 1.67692 D55 0.00056 0.00000 0.00000 -0.00013 -0.00013 0.00044 D56 2.15604 0.00000 0.00000 -0.00004 -0.00004 2.15600 D57 3.09910 0.00000 0.00000 -0.00003 -0.00003 3.09907 D58 2.07057 0.00000 0.00000 0.00008 0.00008 2.07066 D59 0.39390 0.00001 0.00000 0.00027 0.00027 0.39417 D60 2.54938 0.00001 0.00000 0.00035 0.00035 2.54973 D61 -2.72529 0.00000 0.00000 -0.00003 -0.00003 -2.72532 D62 2.52937 0.00000 0.00000 0.00008 0.00008 2.52945 D63 0.85270 0.00001 0.00000 0.00027 0.00027 0.85297 D64 3.00818 0.00001 0.00000 0.00035 0.00035 3.00853 D65 -0.39363 -0.00001 0.00000 -0.00036 -0.00036 -0.39399 D66 -0.85252 -0.00001 0.00000 -0.00035 -0.00035 -0.85287 D67 -2.14184 -0.00002 0.00000 -0.00055 -0.00055 -2.14238 D68 0.00056 0.00000 0.00000 -0.00013 -0.00013 0.00044 D69 -2.54921 -0.00001 0.00000 -0.00044 -0.00043 -2.54965 D70 -3.00810 -0.00001 0.00000 -0.00043 -0.00043 -3.00853 D71 1.98577 -0.00002 0.00000 -0.00063 -0.00063 1.98514 D72 -2.15502 0.00000 0.00000 -0.00020 -0.00020 -2.15522 D73 -3.10004 0.00000 0.00000 0.00012 0.00012 -3.09992 D74 2.72425 0.00000 0.00000 0.00013 0.00013 2.72438 D75 1.43494 -0.00001 0.00000 -0.00007 -0.00007 1.43487 D76 -2.70585 0.00001 0.00000 0.00036 0.00036 -2.70550 D77 -2.07145 0.00000 0.00000 0.00002 0.00002 -2.07143 D78 -2.53034 0.00000 0.00000 0.00002 0.00002 -2.53031 D79 2.46353 -0.00001 0.00000 -0.00018 -0.00018 2.46336 D80 -1.67726 0.00001 0.00000 0.00025 0.00025 -1.67701 D81 2.02877 0.00001 0.00000 0.00017 0.00017 2.02893 D82 0.90320 -0.00001 0.00000 0.00019 0.00019 0.90339 D83 0.39363 0.00001 0.00000 0.00036 0.00036 0.39399 D84 0.85245 0.00001 0.00000 0.00036 0.00036 0.85281 D85 2.14250 0.00002 0.00000 0.00045 0.00045 2.14295 D86 0.00010 0.00000 0.00000 0.00003 0.00003 0.00012 D87 2.54951 0.00001 0.00000 0.00039 0.00039 2.54990 D88 3.00833 0.00001 0.00000 0.00039 0.00039 3.00872 D89 -1.98481 0.00001 0.00000 0.00048 0.00048 -1.98433 D90 2.15598 0.00000 0.00000 0.00006 0.00006 2.15603 D91 3.09912 0.00000 0.00000 0.00001 0.00001 3.09913 D92 -2.72525 0.00000 0.00000 0.00002 0.00002 -2.72523 D93 -1.43520 0.00001 0.00000 0.00011 0.00011 -1.43509 D94 2.70558 -0.00001 0.00000 -0.00032 -0.00032 2.70527 D95 2.07059 0.00000 0.00000 0.00011 0.00011 2.07070 D96 2.52940 0.00000 0.00000 0.00012 0.00012 2.52952 D97 -2.46373 0.00001 0.00000 0.00021 0.00021 -2.46352 D98 1.67705 -0.00001 0.00000 -0.00022 -0.00022 1.67684 D99 -2.02952 -0.00001 0.00000 -0.00005 -0.00005 -2.02957 D100 -0.90255 0.00001 0.00000 -0.00028 -0.00028 -0.90283 D101 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D102 0.41089 0.00001 0.00000 0.00010 0.00010 0.41099 D103 2.34049 -0.00002 0.00000 -0.00118 -0.00118 2.33930 D104 -1.38898 -0.00001 0.00000 0.00042 0.00042 -1.38857 D105 -0.35604 0.00000 0.00000 0.00019 0.00019 -0.35585 D106 0.05490 0.00001 0.00000 0.00030 0.00030 0.05521 D107 1.98450 -0.00002 0.00000 -0.00098 -0.00098 1.98352 D108 -1.74497 -0.00001 0.00000 0.00062 0.00062 -1.74435 D109 -2.02094 -0.00002 0.00000 -0.00071 -0.00071 -2.02165 D110 -1.61000 -0.00001 0.00000 -0.00059 -0.00059 -1.61060 D111 0.31959 -0.00004 0.00000 -0.00187 -0.00187 0.31772 D112 2.87331 -0.00003 0.00000 -0.00027 -0.00027 2.87304 D113 0.76206 0.00001 0.00000 0.00076 0.00076 0.76282 D114 1.17300 0.00002 0.00000 0.00088 0.00088 1.17388 D115 3.10260 -0.00001 0.00000 -0.00040 -0.00040 3.10219 D116 -0.62687 0.00000 0.00000 0.00120 0.00120 -0.62568 D117 -0.00029 0.00000 0.00000 0.00007 0.00007 -0.00023 D118 -0.41206 -0.00001 0.00000 0.00008 0.00008 -0.41198 D119 -2.34105 0.00002 0.00000 0.00126 0.00126 -2.33979 D120 1.38832 0.00001 0.00000 -0.00031 -0.00031 1.38801 D121 0.35550 0.00000 0.00000 -0.00011 -0.00011 0.35539 D122 -0.05626 -0.00001 0.00000 -0.00010 -0.00010 -0.05636 D123 -1.98526 0.00002 0.00000 0.00109 0.00109 -1.98417 D124 1.74412 0.00001 0.00000 -0.00049 -0.00049 1.74363 D125 2.02089 0.00002 0.00000 0.00071 0.00071 2.02161 D126 1.60913 0.00002 0.00000 0.00072 0.00072 1.60985 D127 -0.31987 0.00004 0.00000 0.00191 0.00191 -0.31796 D128 -2.87368 0.00003 0.00000 0.00033 0.00033 -2.87335 D129 -0.76212 -0.00001 0.00000 -0.00076 -0.00076 -0.76287 D130 -1.17389 -0.00002 0.00000 -0.00074 -0.00074 -1.17463 D131 -3.10288 0.00001 0.00000 0.00044 0.00044 -3.10244 D132 0.62649 0.00000 0.00000 -0.00113 -0.00113 0.62536 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002247 0.001800 NO RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.377545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406204 -0.000741 -0.308407 2 1 0 -1.775071 -0.001131 -1.319071 3 6 0 -0.982721 1.205814 0.234866 4 1 0 -1.297197 2.125043 -0.227602 5 1 0 -0.851528 1.278187 1.298598 6 6 0 -0.981489 -1.206663 0.235282 7 1 0 -1.295176 -2.126416 -0.226677 8 1 0 -0.849949 -1.278422 1.299014 9 6 0 1.406085 0.000618 0.308462 10 1 0 1.773849 0.000626 1.319539 11 6 0 0.981752 1.206750 -0.235034 12 1 0 1.294948 2.126291 0.227672 13 1 0 0.850961 1.278908 -1.298816 14 6 0 0.982824 -1.205739 -0.235343 15 1 0 1.296979 -2.125167 0.226932 16 1 0 0.851821 -1.277620 -1.299119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389337 2.121145 0.000000 4 H 2.130110 2.437270 1.075990 0.000000 5 H 2.127389 3.056432 1.074232 1.801408 0.000000 6 C 1.389326 2.121107 2.412477 3.378490 2.705921 7 H 2.130141 2.437306 3.378521 4.251459 3.756941 8 H 2.127367 3.056419 2.705821 3.756882 2.556610 9 C 2.879149 3.573321 2.676623 3.479695 2.776575 10 H 3.572527 4.422342 3.198073 4.042043 2.919796 11 C 2.676892 3.199092 2.019892 2.457016 2.391244 12 H 3.479636 4.042692 2.456645 2.631822 2.544312 13 H 2.777265 2.921464 2.391634 2.545196 3.105644 14 C 2.676717 3.198677 3.146435 4.036417 3.447856 15 H 3.479508 4.042172 4.036401 5.000063 4.165017 16 H 2.776798 2.920682 3.447622 4.164677 4.022646 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074234 1.801403 0.000000 9 C 2.676452 3.479577 2.776117 0.000000 10 H 3.197663 4.041535 2.919024 1.075885 0.000000 11 C 3.146438 4.036640 3.447392 1.389316 2.121049 12 H 4.036187 5.000069 4.164184 2.130109 2.437206 13 H 3.448099 4.165527 4.022654 2.127329 3.056388 14 C 2.019905 2.457032 2.391357 1.389306 2.121013 15 H 2.456652 2.631545 2.544727 2.130144 2.437251 16 H 2.391746 2.545620 3.105851 2.127303 3.056374 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074218 1.801485 0.000000 14 C 2.412488 3.378494 2.705888 0.000000 15 H 3.378528 4.251458 3.756935 1.075984 0.000000 16 H 2.705781 3.756868 2.556528 1.074219 1.801481 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 -1.412682 -0.000037 -0.277334 2 1 0 -1.803730 -0.000218 -1.279625 3 6 0 -0.976723 1.206292 0.256490 4 1 0 -1.300849 2.125690 -0.198926 5 1 0 -0.822087 1.278575 1.317074 6 6 0 -0.976699 -1.206185 0.256850 7 1 0 -1.300953 -2.125769 -0.198095 8 1 0 -0.821788 -1.278035 1.317425 9 6 0 1.412517 -0.000110 0.277417 10 1 0 1.802470 -0.000310 1.280146 11 6 0 0.976920 1.206248 -0.256582 12 1 0 1.300699 2.125621 0.199120 13 1 0 0.822756 1.278497 -1.317223 14 6 0 0.976767 -1.206240 -0.256944 15 1 0 1.300568 -2.125837 0.198287 16 1 0 0.822320 -1.278031 -1.317575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904847 4.0348643 2.4719062 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 231.7695638985 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) = -231.619321895 A.U. after 8 cycles Convg = 0.2315D-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 0.000189795 0.000001169 -0.000085365 2 1 -0.000084598 0.000002669 0.000036791 3 6 -0.000046201 -0.000029510 0.000076067 4 1 0.000027455 0.000011859 -0.000010528 5 1 -0.000059841 -0.000011422 0.000019852 6 6 -0.000050150 0.000027411 0.000073277 7 1 0.000029020 -0.000009651 -0.000016996 8 1 -0.000058145 0.000008011 0.000018002 9 6 -0.000182468 0.000000842 0.000123324 10 1 0.000115682 0.000002532 -0.000048095 11 6 0.000023148 -0.000034558 -0.000066609 12 1 -0.000010945 0.000011314 -0.000003313 13 1 0.000047069 0.000000951 -0.000028608 14 6 0.000026316 0.000032340 -0.000063518 15 1 -0.000011574 -0.000008943 0.000002901 16 1 0.000045437 -0.000005014 -0.000027182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189795 RMS 0.000058068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026923 RMS 0.000008257 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02283 0.00798 0.01665 0.01767 0.01960 Eigenvalues --- 0.02049 0.02399 0.03257 0.03707 0.03885 Eigenvalues --- 0.04006 0.04159 0.04192 0.04466 0.04952 Eigenvalues --- 0.04953 0.05173 0.05379 0.05787 0.05983 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10033 Eigenvalues --- 0.10303 0.10549 0.11401 0.24767 0.24947 Eigenvalues --- 0.25002 0.25923 0.26977 0.27555 0.27748 Eigenvalues --- 0.28229 0.31680 0.32331 0.32441 0.33071 Eigenvalues --- 0.36481 0.36482 Eigenvectors required to have negative eigenvalues: R20 R11 R14 R23 R12 1 0.31411 -0.31405 -0.23625 0.23607 -0.23527 R21 R16 R25 R13 R22 1 0.23514 -0.16354 0.16353 -0.16079 0.16074 RFO step: Lambda0=3.672371435D-12 Lambda=-6.40775914D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019062 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R2 2.62547 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R3 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62532 R4 5.05859 -0.00002 0.00000 0.00060 0.00060 5.05919 R5 5.24827 0.00000 0.00000 0.00057 0.00057 5.24884 R6 5.05826 -0.00002 0.00000 0.00066 0.00066 5.05892 R7 5.24739 0.00000 0.00000 0.00071 0.00071 5.24810 R8 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R10 5.05808 -0.00001 0.00000 0.00071 0.00071 5.05880 R11 3.81704 0.00001 0.00000 0.00156 0.00156 3.81860 R12 4.64239 0.00000 0.00000 0.00084 0.00084 4.64323 R13 4.51953 0.00003 0.00000 0.00162 0.00162 4.52115 R14 4.64309 0.00000 0.00000 0.00071 0.00071 4.64379 R15 5.24697 0.00000 0.00000 0.00079 0.00079 5.24775 R16 4.51880 0.00003 0.00000 0.00174 0.00174 4.52054 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.03001 -0.00001 0.00000 0.00002 0.00001 2.03002 R19 5.05776 -0.00001 0.00000 0.00076 0.00076 5.05852 R20 3.81707 0.00001 0.00000 0.00155 0.00155 3.81862 R21 4.64240 0.00000 0.00000 0.00084 0.00084 4.64324 R22 4.51974 0.00002 0.00000 0.00159 0.00159 4.52133 R23 4.64312 0.00000 0.00000 0.00070 0.00070 4.64382 R24 5.24610 0.00000 0.00000 0.00093 0.00093 5.24703 R25 4.51901 0.00003 0.00000 0.00171 0.00171 4.52072 R26 2.03313 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62531 R28 2.62541 -0.00001 0.00000 -0.00011 -0.00011 2.62529 R29 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R30 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R31 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R32 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 A1 2.06252 0.00000 0.00000 0.00018 0.00018 2.06270 A2 2.06248 0.00000 0.00000 0.00019 0.00019 2.06267 A3 1.90896 0.00001 0.00000 0.00028 0.00028 1.90925 A4 1.51458 0.00001 0.00000 0.00033 0.00033 1.51491 A5 1.90867 0.00001 0.00000 0.00033 0.00033 1.90900 A6 1.51424 0.00001 0.00000 0.00038 0.00038 1.51463 A7 2.10319 0.00000 0.00000 -0.00002 -0.00002 2.10316 A8 1.67924 0.00000 0.00000 0.00013 0.00013 1.67937 A9 1.86606 0.00000 0.00000 0.00016 0.00016 1.86622 A10 1.67911 0.00000 0.00000 0.00015 0.00015 1.67926 A11 1.86611 0.00000 0.00000 0.00015 0.00015 1.86626 A12 0.93494 0.00000 0.00000 -0.00018 -0.00018 0.93476 A13 1.03770 0.00000 0.00000 -0.00022 -0.00022 1.03748 A14 1.03768 0.00000 0.00000 -0.00022 -0.00022 1.03746 A15 0.95666 -0.00001 0.00000 -0.00024 -0.00024 0.95642 A16 2.07689 0.00000 0.00000 0.00015 0.00015 2.07704 A17 2.07481 -0.00001 0.00000 0.00006 0.00006 2.07486 A18 1.46234 0.00000 0.00000 -0.00012 -0.00012 1.46222 A19 2.22289 -0.00001 0.00000 -0.00038 -0.00038 2.22251 A20 1.98640 0.00000 0.00000 0.00012 0.00012 1.98652 A21 2.28806 -0.00001 0.00000 -0.00050 -0.00050 2.28756 A22 1.52039 -0.00001 0.00000 -0.00042 -0.00042 1.51997 A23 1.49307 0.00000 0.00000 -0.00024 -0.00024 1.49283 A24 1.43480 0.00002 0.00000 0.00029 0.00029 1.43509 A25 2.14041 0.00001 0.00000 0.00004 0.00004 2.14045 A26 0.85176 0.00000 0.00000 -0.00013 -0.00013 0.85163 A27 0.85943 0.00000 0.00000 -0.00020 -0.00020 0.85923 A28 0.76095 0.00000 0.00000 -0.00018 -0.00018 0.76077 A29 2.07696 0.00000 0.00000 0.00014 0.00014 2.07709 A30 2.07479 -0.00001 0.00000 0.00006 0.00006 2.07484 A31 1.46246 0.00000 0.00000 -0.00014 -0.00014 1.46232 A32 2.22273 -0.00001 0.00000 -0.00036 -0.00036 2.22237 A33 1.98639 0.00000 0.00000 0.00012 0.00012 1.98652 A34 2.28814 -0.00001 0.00000 -0.00051 -0.00051 2.28763 A35 1.52011 -0.00001 0.00000 -0.00037 -0.00037 1.51974 A36 1.49339 -0.00001 0.00000 -0.00029 -0.00029 1.49309 A37 1.43520 0.00001 0.00000 0.00023 0.00023 1.43543 A38 2.14055 0.00001 0.00000 0.00002 0.00002 2.14057 A39 0.85181 0.00000 0.00000 -0.00014 -0.00014 0.85167 A40 0.85944 0.00000 0.00000 -0.00020 -0.00020 0.85925 A41 0.76093 0.00000 0.00000 -0.00018 -0.00018 0.76076 A42 0.93503 0.00000 0.00000 -0.00020 -0.00020 0.93483 A43 1.03792 -0.00001 0.00000 -0.00027 -0.00027 1.03765 A44 1.90806 0.00001 0.00000 0.00041 0.00041 1.90847 A45 1.67932 0.00000 0.00000 0.00010 0.00010 1.67942 A46 1.03790 -0.00001 0.00000 -0.00027 -0.00027 1.03763 A47 0.95695 -0.00001 0.00000 -0.00032 -0.00032 0.95664 A48 1.51357 0.00001 0.00000 0.00048 0.00048 1.51405 A49 1.86649 0.00000 0.00000 0.00007 0.00007 1.86655 A50 1.90777 0.00001 0.00000 0.00046 0.00046 1.90822 A51 1.67945 0.00000 0.00000 0.00008 0.00008 1.67953 A52 1.51324 0.00001 0.00000 0.00053 0.00053 1.51377 A53 1.86644 0.00000 0.00000 0.00007 0.00007 1.86652 A54 2.06239 0.00001 0.00000 0.00020 0.00020 2.06259 A55 2.06234 0.00001 0.00000 0.00021 0.00021 2.06255 A56 2.10326 0.00000 0.00000 -0.00005 -0.00005 2.10321 A57 0.85165 0.00000 0.00000 -0.00011 -0.00011 0.85155 A58 0.85945 -0.00001 0.00000 -0.00021 -0.00021 0.85924 A59 1.46216 0.00000 0.00000 -0.00008 -0.00008 1.46208 A60 2.28755 0.00000 0.00000 -0.00040 -0.00040 2.28715 A61 0.76091 0.00000 0.00000 -0.00017 -0.00017 0.76074 A62 2.22254 0.00000 0.00000 -0.00031 -0.00031 2.22223 A63 1.52005 0.00000 0.00000 -0.00035 -0.00035 1.51970 A64 1.43534 0.00001 0.00000 0.00019 0.00019 1.43553 A65 1.49254 0.00000 0.00000 -0.00013 -0.00013 1.49241 A66 2.14096 0.00001 0.00000 -0.00006 -0.00006 2.14090 A67 2.07692 0.00000 0.00000 0.00012 0.00012 2.07705 A68 2.07476 0.00000 0.00000 0.00009 0.00009 2.07485 A69 1.98656 0.00000 0.00000 0.00008 0.00008 1.98663 A70 0.85170 0.00000 0.00000 -0.00011 -0.00011 0.85159 A71 0.85946 0.00000 0.00000 -0.00021 -0.00021 0.85925 A72 1.46228 0.00000 0.00000 -0.00010 -0.00010 1.46218 A73 2.28762 0.00000 0.00000 -0.00041 -0.00041 2.28721 A74 0.76089 0.00000 0.00000 -0.00016 -0.00016 0.76073 A75 2.22238 0.00000 0.00000 -0.00028 -0.00028 2.22209 A76 1.51976 0.00000 0.00000 -0.00030 -0.00030 1.51946 A77 1.43574 0.00001 0.00000 0.00012 0.00012 1.43586 A78 1.49285 0.00000 0.00000 -0.00018 -0.00018 1.49267 A79 2.14110 0.00001 0.00000 -0.00008 -0.00008 2.14102 A80 2.07700 0.00000 0.00000 0.00011 0.00011 2.07711 A81 2.07473 0.00000 0.00000 0.00010 0.00010 2.07483 A82 1.98655 0.00000 0.00000 0.00008 0.00008 1.98663 D1 0.31728 -0.00002 0.00000 -0.00114 -0.00114 0.31615 D2 2.87229 -0.00002 0.00000 -0.00050 -0.00050 2.87179 D3 -2.02280 -0.00001 0.00000 -0.00051 -0.00051 -2.02331 D4 -1.61182 -0.00001 0.00000 -0.00031 -0.00031 -1.61213 D5 3.10242 0.00000 0.00000 -0.00002 -0.00002 3.10240 D6 -0.62576 0.00000 0.00000 0.00062 0.00062 -0.62514 D7 0.76233 0.00001 0.00000 0.00061 0.00061 0.76294 D8 1.17331 0.00002 0.00000 0.00081 0.00081 1.17412 D9 2.33986 -0.00001 0.00000 -0.00059 -0.00059 2.33927 D10 -1.38832 -0.00001 0.00000 0.00005 0.00005 -1.38827 D11 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00019 D12 0.41076 0.00000 0.00000 0.00023 0.00023 0.41099 D13 1.98411 -0.00001 0.00000 -0.00053 -0.00053 1.98359 D14 -1.74407 -0.00001 0.00000 0.00011 0.00011 -1.74396 D15 -0.35597 0.00000 0.00000 0.00010 0.00010 -0.35587 D16 0.05501 0.00000 0.00000 0.00030 0.00030 0.05531 D17 -0.31753 0.00002 0.00000 0.00118 0.00118 -0.31635 D18 -2.87259 0.00002 0.00000 0.00055 0.00055 -2.87204 D19 2.02276 0.00001 0.00000 0.00051 0.00051 2.02328 D20 1.61108 0.00001 0.00000 0.00043 0.00043 1.61151 D21 -3.10267 0.00000 0.00000 0.00006 0.00006 -3.10261 D22 0.62545 0.00000 0.00000 -0.00057 -0.00057 0.62488 D23 -0.76238 -0.00001 0.00000 -0.00060 -0.00060 -0.76298 D24 -1.17407 -0.00001 0.00000 -0.00069 -0.00069 -1.17475 D25 -2.34035 0.00001 0.00000 0.00067 0.00067 -2.33968 D26 1.38776 0.00001 0.00000 0.00005 0.00005 1.38781 D27 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D28 -0.41175 0.00000 0.00000 -0.00008 -0.00008 -0.41183 D29 -1.98477 0.00001 0.00000 0.00063 0.00063 -1.98414 D30 1.74334 0.00001 0.00000 0.00001 0.00001 1.74335 D31 0.35552 0.00000 0.00000 -0.00003 -0.00003 0.35549 D32 -0.05617 0.00000 0.00000 -0.00011 -0.00011 -0.05628 D33 1.43443 0.00000 0.00000 -0.00004 -0.00004 1.43439 D34 2.46291 0.00000 0.00000 -0.00013 -0.00013 2.46278 D35 -2.14306 -0.00001 0.00000 -0.00040 -0.00040 -2.14346 D36 1.98481 -0.00001 0.00000 -0.00031 -0.00031 1.98450 D37 -2.70557 0.00000 0.00000 0.00034 0.00034 -2.70522 D38 -1.67709 0.00001 0.00000 0.00026 0.00026 -1.67683 D39 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00011 D40 -2.15518 0.00000 0.00000 0.00007 0.00007 -2.15511 D41 -3.09986 0.00000 0.00000 0.00014 0.00014 -3.09972 D42 -2.07138 0.00000 0.00000 0.00006 0.00006 -2.07133 D43 -0.39417 -0.00001 0.00000 -0.00022 -0.00022 -0.39439 D44 -2.54948 0.00000 0.00000 -0.00013 -0.00013 -2.54961 D45 2.72447 0.00000 0.00000 0.00012 0.00012 2.72459 D46 -2.53024 0.00000 0.00000 0.00004 0.00004 -2.53020 D47 -0.85303 -0.00001 0.00000 -0.00023 -0.00023 -0.85326 D48 -3.00834 0.00000 0.00000 -0.00015 -0.00015 -3.00848 D49 -1.43465 0.00000 0.00000 0.00008 0.00008 -1.43458 D50 -2.46307 0.00000 0.00000 0.00015 0.00015 -2.46292 D51 2.14363 0.00001 0.00000 0.00031 0.00031 2.14394 D52 -1.98399 0.00000 0.00000 0.00018 0.00018 -1.98381 D53 2.70534 0.00000 0.00000 -0.00030 -0.00030 2.70503 D54 1.67692 -0.00001 0.00000 -0.00023 -0.00023 1.67669 D55 0.00044 0.00000 0.00000 -0.00007 -0.00007 0.00036 D56 2.15600 0.00000 0.00000 -0.00020 -0.00020 2.15579 D57 3.09907 0.00000 0.00000 -0.00001 -0.00001 3.09905 D58 2.07066 0.00000 0.00000 0.00006 0.00006 2.07072 D59 0.39417 0.00001 0.00000 0.00022 0.00022 0.39439 D60 2.54973 0.00000 0.00000 0.00009 0.00009 2.54982 D61 -2.72532 0.00000 0.00000 0.00001 0.00001 -2.72531 D62 2.52945 0.00000 0.00000 0.00008 0.00008 2.52954 D63 0.85297 0.00001 0.00000 0.00024 0.00024 0.85321 D64 3.00853 0.00000 0.00000 0.00011 0.00011 3.00864 D65 -0.39399 0.00000 0.00000 -0.00025 -0.00025 -0.39424 D66 -0.85287 -0.00001 0.00000 -0.00027 -0.00027 -0.85314 D67 -2.14238 -0.00001 0.00000 -0.00050 -0.00050 -2.14289 D68 0.00044 0.00000 0.00000 -0.00007 -0.00007 0.00036 D69 -2.54965 0.00000 0.00000 -0.00011 -0.00011 -2.54976 D70 -3.00853 0.00000 0.00000 -0.00013 -0.00013 -3.00866 D71 1.98514 -0.00001 0.00000 -0.00037 -0.00037 1.98478 D72 -2.15522 0.00000 0.00000 0.00006 0.00006 -2.15516 D73 -3.09992 0.00000 0.00000 0.00015 0.00015 -3.09977 D74 2.72438 0.00000 0.00000 0.00013 0.00013 2.72451 D75 1.43487 0.00000 0.00000 -0.00010 -0.00010 1.43477 D76 -2.70550 0.00001 0.00000 0.00033 0.00033 -2.70517 D77 -2.07143 0.00000 0.00000 0.00005 0.00005 -2.07138 D78 -2.53031 0.00000 0.00000 0.00004 0.00004 -2.53027 D79 2.46336 -0.00001 0.00000 -0.00020 -0.00020 2.46316 D80 -1.67701 0.00001 0.00000 0.00023 0.00023 -1.67678 D81 2.02893 0.00000 0.00000 0.00011 0.00011 2.02904 D82 0.90339 -0.00001 0.00000 -0.00009 -0.00009 0.90329 D83 0.39399 0.00000 0.00000 0.00025 0.00025 0.39424 D84 0.85281 0.00001 0.00000 0.00027 0.00027 0.85309 D85 2.14295 0.00001 0.00000 0.00041 0.00041 2.14336 D86 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00011 D87 2.54990 0.00000 0.00000 0.00007 0.00007 2.54997 D88 3.00872 0.00000 0.00000 0.00010 0.00010 3.00882 D89 -1.98433 0.00001 0.00000 0.00023 0.00023 -1.98409 D90 2.15603 0.00000 0.00000 -0.00019 -0.00019 2.15584 D91 3.09913 0.00000 0.00000 -0.00002 -0.00002 3.09911 D92 -2.72523 0.00000 0.00000 0.00000 0.00000 -2.72523 D93 -1.43509 0.00000 0.00000 0.00014 0.00014 -1.43496 D94 2.70527 -0.00001 0.00000 -0.00029 -0.00029 2.70498 D95 2.07070 0.00000 0.00000 0.00006 0.00006 2.07076 D96 2.52952 0.00000 0.00000 0.00009 0.00009 2.52961 D97 -2.46352 0.00001 0.00000 0.00022 0.00022 -2.46330 D98 1.67684 -0.00001 0.00000 -0.00020 -0.00020 1.67663 D99 -2.02957 0.00000 0.00000 -0.00001 -0.00001 -2.02958 D100 -0.90283 0.00001 0.00000 0.00001 0.00001 -0.90283 D101 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D102 0.41099 0.00001 0.00000 0.00020 0.00020 0.41119 D103 2.33930 0.00000 0.00000 -0.00048 -0.00048 2.33882 D104 -1.38857 -0.00001 0.00000 0.00007 0.00007 -1.38849 D105 -0.35585 0.00000 0.00000 0.00008 0.00008 -0.35577 D106 0.05521 0.00001 0.00000 0.00027 0.00027 0.05547 D107 1.98352 0.00000 0.00000 -0.00042 -0.00042 1.98311 D108 -1.74435 -0.00001 0.00000 0.00014 0.00014 -1.74421 D109 -2.02165 -0.00002 0.00000 -0.00067 -0.00067 -2.02231 D110 -1.61060 -0.00001 0.00000 -0.00048 -0.00048 -1.61107 D111 0.31772 -0.00002 0.00000 -0.00116 -0.00116 0.31656 D112 2.87304 -0.00003 0.00000 -0.00060 -0.00060 2.87243 D113 0.76282 0.00001 0.00000 0.00051 0.00051 0.76334 D114 1.17388 0.00001 0.00000 0.00070 0.00070 1.17458 D115 3.10219 0.00000 0.00000 0.00002 0.00002 3.10221 D116 -0.62568 0.00000 0.00000 0.00058 0.00058 -0.62510 D117 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00019 D118 -0.41198 0.00000 0.00000 -0.00004 -0.00004 -0.41202 D119 -2.33979 0.00001 0.00000 0.00056 0.00056 -2.33923 D120 1.38801 0.00001 0.00000 0.00002 0.00002 1.38802 D121 0.35539 0.00000 0.00000 0.00000 0.00000 0.35539 D122 -0.05636 0.00000 0.00000 -0.00008 -0.00008 -0.05645 D123 -1.98417 0.00001 0.00000 0.00052 0.00052 -1.98365 D124 1.74363 0.00001 0.00000 -0.00002 -0.00002 1.74360 D125 2.02161 0.00002 0.00000 0.00067 0.00067 2.02228 D126 1.60985 0.00001 0.00000 0.00059 0.00059 1.61045 D127 -0.31796 0.00002 0.00000 0.00120 0.00120 -0.31676 D128 -2.87335 0.00003 0.00000 0.00065 0.00065 -2.87269 D129 -0.76287 -0.00001 0.00000 -0.00050 -0.00050 -0.76338 D130 -1.17463 -0.00001 0.00000 -0.00058 -0.00058 -1.17521 D131 -3.10244 0.00000 0.00000 0.00002 0.00002 -3.10242 D132 0.62536 0.00000 0.00000 -0.00052 -0.00052 0.62484 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-3.203981D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7773 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6767 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7768 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4566 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3916 -DE/DX = 0.0 ! ! R14 R(4,11) 2.457 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7766 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3912 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6765 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4567 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3917 -DE/DX = 0.0 ! ! R23 R(7,14) 2.457 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7761 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3914 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1739 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1712 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3756 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.7792 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3588 -DE/DX = 0.0 ! ! A6 A(2,1,16) 86.7597 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5037 -DE/DX = 0.0 ! ! A8 A(3,1,14) 96.2133 -DE/DX = 0.0 ! ! A9 A(3,1,16) 106.9173 -DE/DX = 0.0 ! ! A10 A(6,1,11) 96.206 -DE/DX = 0.0 ! ! A11 A(6,1,13) 106.9201 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.568 -DE/DX = 0.0 ! ! A13 A(11,1,16) 59.4559 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4546 -DE/DX = 0.0 ! ! A15 A(13,1,16) 54.8128 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.997 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8777 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7858 -DE/DX = 0.0 ! ! A19 A(1,3,12) 127.3622 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8124 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.0962 -DE/DX = 0.0 ! ! A22 A(4,3,12) 87.1119 -DE/DX = 0.0 ! ! A23 A(4,3,13) 85.5465 -DE/DX = 0.0 ! ! A24 A(5,3,12) 82.2082 -DE/DX = 0.0 ! ! A25 A(5,3,13) 122.6365 -DE/DX = 0.0 ! ! A26 A(9,3,12) 48.8023 -DE/DX = 0.0 ! ! A27 A(9,3,13) 49.2417 -DE/DX = 0.0 ! ! A28 A(12,3,13) 43.5994 -DE/DX = 0.0 ! ! A29 A(1,6,7) 119.0009 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.8764 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.7927 -DE/DX = 0.0 ! ! A32 A(1,6,15) 127.353 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8118 -DE/DX = 0.0 ! ! A34 A(7,6,9) 131.1007 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.0958 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.5649 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.231 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6446 -DE/DX = 0.0 ! ! A39 A(9,6,15) 48.8052 -DE/DX = 0.0 ! ! A40 A(9,6,16) 49.2424 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5983 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5735 -DE/DX = 0.0 ! ! A43 A(3,9,8) 59.4686 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3237 -DE/DX = 0.0 ! ! A45 A(3,9,14) 96.2182 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.4671 -DE/DX = 0.0 ! ! A47 A(5,9,8) 54.8293 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.7214 -DE/DX = 0.0 ! ! A49 A(5,9,14) 106.9419 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.307 -DE/DX = 0.0 ! ! A51 A(6,9,11) 96.2256 -DE/DX = 0.0 ! ! A52 A(8,9,10) 86.702 -DE/DX = 0.0 ! ! A53 A(8,9,11) 106.9393 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.166 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1636 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.5077 -DE/DX = 0.0 ! ! A57 A(1,11,4) 48.796 -DE/DX = 0.0 ! ! A58 A(1,11,5) 49.2426 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7756 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.067 -DE/DX = 0.0 ! ! A61 A(4,11,5) 43.5971 -DE/DX = 0.0 ! ! A62 A(4,11,9) 127.342 -DE/DX = 0.0 ! ! A63 A(4,11,12) 87.0927 -DE/DX = 0.0 ! ! A64 A(4,11,13) 82.239 -DE/DX = 0.0 ! ! A65 A(5,11,12) 85.5165 -DE/DX = 0.0 ! ! A66 A(5,11,13) 122.668 -DE/DX = 0.0 ! ! A67 A(9,11,12) 118.999 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8749 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8213 -DE/DX = 0.0 ! ! A70 A(1,14,7) 48.7988 -DE/DX = 0.0 ! ! A71 A(1,14,8) 49.2435 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7827 -DE/DX = 0.0 ! ! A73 A(1,14,15) 131.071 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5958 -DE/DX = 0.0 ! ! A75 A(7,14,9) 127.3329 -DE/DX = 0.0 ! ! A76 A(7,14,15) 87.076 -DE/DX = 0.0 ! ! A77 A(7,14,16) 82.2618 -DE/DX = 0.0 ! ! A78 A(8,14,15) 85.5342 -DE/DX = 0.0 ! ! A79 A(8,14,16) 122.676 -DE/DX = 0.0 ! ! A80 A(9,14,15) 119.0032 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.8733 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.821 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1791 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5701 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.8981 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.3505 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7555 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.8535 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) 43.6783 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.2259 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) 134.0642 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) -79.5447 -DE/DX = 0.0 ! ! D11 D(14,1,3,9) -0.0129 -DE/DX = 0.0 ! ! D12 D(14,1,3,12) 23.5346 -DE/DX = 0.0 ! ! D13 D(16,1,3,4) 113.6814 -DE/DX = 0.0 ! ! D14 D(16,1,3,5) -99.9276 -DE/DX = 0.0 ! ! D15 D(16,1,3,9) -20.3958 -DE/DX = 0.0 ! ! D16 D(16,1,3,12) 3.1518 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) -18.1929 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) -164.5875 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) 115.8959 -DE/DX = 0.0 ! ! D20 D(2,1,6,15) 92.3079 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -177.7698 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 35.8355 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) -43.6811 -DE/DX = 0.0 ! ! D24 D(3,1,6,15) -67.2691 -DE/DX = 0.0 ! ! D25 D(11,1,6,7) -134.0925 -DE/DX = 0.0 ! ! D26 D(11,1,6,8) 79.5129 -DE/DX = 0.0 ! ! D27 D(11,1,6,9) -0.0037 -DE/DX = 0.0 ! ! D28 D(11,1,6,15) -23.5917 -DE/DX = 0.0 ! ! D29 D(13,1,6,7) -113.7191 -DE/DX = 0.0 ! ! D30 D(13,1,6,8) 99.8863 -DE/DX = 0.0 ! ! D31 D(13,1,6,9) 20.3697 -DE/DX = 0.0 ! ! D32 D(13,1,6,15) -3.2183 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) 82.1869 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) 141.1142 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.7885 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.7215 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -155.0175 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -96.0902 -DE/DX = 0.0 ! ! D39 D(6,1,11,9) 0.0071 -DE/DX = 0.0 ! ! D40 D(6,1,11,12) -123.4829 -DE/DX = 0.0 ! ! D41 D(14,1,11,4) -177.6089 -DE/DX = 0.0 ! ! D42 D(14,1,11,5) -118.6816 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) -22.5843 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) -146.0743 -DE/DX = 0.0 ! ! D45 D(16,1,11,4) 156.1004 -DE/DX = 0.0 ! ! D46 D(16,1,11,5) -144.9723 -DE/DX = 0.0 ! ! D47 D(16,1,11,9) -48.875 -DE/DX = 0.0 ! ! D48 D(16,1,11,12) -172.3651 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) -82.1996 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) -141.1232 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) 122.8211 -DE/DX = 0.0 ! ! D52 D(2,1,14,15) -113.6743 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) 155.0043 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) 96.0806 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) 0.0249 -DE/DX = 0.0 ! ! D56 D(3,1,14,15) 123.5296 -DE/DX = 0.0 ! ! D57 D(11,1,14,7) 177.5635 -DE/DX = 0.0 ! ! D58 D(11,1,14,8) 118.6398 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) 22.5841 -DE/DX = 0.0 ! ! D60 D(11,1,14,15) 146.0888 -DE/DX = 0.0 ! ! D61 D(13,1,14,7) -156.1492 -DE/DX = 0.0 ! ! D62 D(13,1,14,8) 144.9271 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) 48.8714 -DE/DX = 0.0 ! ! D64 D(13,1,14,15) 172.3761 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) -22.5739 -DE/DX = 0.0 ! ! D66 D(1,3,9,8) -48.866 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.7496 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) 0.0249 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) -146.0841 -DE/DX = 0.0 ! ! D70 D(4,3,9,8) -172.3762 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) 113.7402 -DE/DX = 0.0 ! ! D72 D(4,3,9,14) -123.4853 -DE/DX = 0.0 ! ! D73 D(12,3,9,6) -177.6124 -DE/DX = 0.0 ! ! D74 D(12,3,9,8) 156.0955 -DE/DX = 0.0 ! ! D75 D(12,3,9,10) 82.2119 -DE/DX = 0.0 ! ! D76 D(12,3,9,14) -155.0136 -DE/DX = 0.0 ! ! D77 D(13,3,9,6) -118.6843 -DE/DX = 0.0 ! ! D78 D(13,3,9,8) -144.9764 -DE/DX = 0.0 ! ! D79 D(13,3,9,10) 141.14 -DE/DX = 0.0 ! ! D80 D(13,3,9,14) -96.0855 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) 116.2493 -DE/DX = 0.0 ! ! D82 D(3,5,9,11) 51.7603 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) 22.5738 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) 48.8625 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) 122.782 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) 0.0071 -DE/DX = 0.0 ! ! D87 D(7,6,9,3) 146.0982 -DE/DX = 0.0 ! ! D88 D(7,6,9,5) 172.3869 -DE/DX = 0.0 ! ! D89 D(7,6,9,10) -113.6935 -DE/DX = 0.0 ! ! D90 D(7,6,9,11) 123.5316 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) 177.567 -DE/DX = 0.0 ! ! D92 D(15,6,9,5) -156.1443 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) -82.2247 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) 155.0004 -DE/DX = 0.0 ! ! D95 D(16,6,9,3) 118.6423 -DE/DX = 0.0 ! ! D96 D(16,6,9,5) 144.9309 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) -141.1495 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) 96.0756 -DE/DX = 0.0 ! ! D99 D(14,6,16,1) -116.2861 -DE/DX = 0.0 ! ! D100 D(6,8,9,14) -51.7284 -DE/DX = 0.0 ! ! D101 D(6,9,11,1) -0.0037 -DE/DX = 0.0 ! ! D102 D(6,9,11,4) 23.5478 -DE/DX = 0.0 ! ! D103 D(6,9,11,12) 134.0323 -DE/DX = 0.0 ! ! D104 D(6,9,11,13) -79.5589 -DE/DX = 0.0 ! ! D105 D(8,9,11,1) -20.3885 -DE/DX = 0.0 ! ! D106 D(8,9,11,4) 3.163 -DE/DX = 0.0 ! ! D107 D(8,9,11,12) 113.6475 -DE/DX = 0.0 ! ! D108 D(8,9,11,13) -99.9437 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.8319 -DE/DX = 0.0 ! ! D110 D(10,9,11,4) -92.2804 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) 18.2041 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) 164.6129 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) 43.7066 -DE/DX = 0.0 ! ! D114 D(14,9,11,4) 67.2581 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) 177.7426 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) -35.8486 -DE/DX = 0.0 ! ! D117 D(3,9,14,1) -0.0129 -DE/DX = 0.0 ! ! D118 D(3,9,14,7) -23.6048 -DE/DX = 0.0 ! ! D119 D(3,9,14,15) -134.0601 -DE/DX = 0.0 ! ! D120 D(3,9,14,16) 79.527 -DE/DX = 0.0 ! ! D121 D(5,9,14,1) 20.3625 -DE/DX = 0.0 ! ! D122 D(5,9,14,7) -3.2294 -DE/DX = 0.0 ! ! D123 D(5,9,14,15) -113.6846 -DE/DX = 0.0 ! ! D124 D(5,9,14,16) 99.9024 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) 115.8295 -DE/DX = 0.0 ! ! D126 D(10,9,14,7) 92.2376 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) -18.2176 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) -164.6306 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) -43.7095 -DE/DX = 0.0 ! ! D130 D(11,9,14,7) -67.3013 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) -177.7566 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 35.8305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406204 -0.000741 -0.308407 2 1 0 -1.775071 -0.001131 -1.319071 3 6 0 -0.982721 1.205814 0.234866 4 1 0 -1.297197 2.125043 -0.227602 5 1 0 -0.851528 1.278187 1.298598 6 6 0 -0.981489 -1.206663 0.235282 7 1 0 -1.295176 -2.126416 -0.226677 8 1 0 -0.849949 -1.278422 1.299014 9 6 0 1.406085 0.000618 0.308462 10 1 0 1.773849 0.000626 1.319539 11 6 0 0.981752 1.206750 -0.235034 12 1 0 1.294948 2.126291 0.227672 13 1 0 0.850961 1.278908 -1.298816 14 6 0 0.982824 -1.205739 -0.235343 15 1 0 1.296979 -2.125167 0.226932 16 1 0 0.851821 -1.277620 -1.299119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389337 2.121145 0.000000 4 H 2.130110 2.437270 1.075990 0.000000 5 H 2.127389 3.056432 1.074232 1.801408 0.000000 6 C 1.389326 2.121107 2.412477 3.378490 2.705921 7 H 2.130141 2.437306 3.378521 4.251459 3.756941 8 H 2.127367 3.056419 2.705821 3.756882 2.556610 9 C 2.879149 3.573321 2.676623 3.479695 2.776575 10 H 3.572527 4.422342 3.198073 4.042043 2.919796 11 C 2.676892 3.199092 2.019892 2.457016 2.391244 12 H 3.479636 4.042692 2.456645 2.631822 2.544312 13 H 2.777265 2.921464 2.391634 2.545196 3.105644 14 C 2.676717 3.198677 3.146435 4.036417 3.447856 15 H 3.479508 4.042172 4.036401 5.000063 4.165017 16 H 2.776798 2.920682 3.447622 4.164677 4.022646 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074234 1.801403 0.000000 9 C 2.676452 3.479577 2.776117 0.000000 10 H 3.197663 4.041535 2.919024 1.075885 0.000000 11 C 3.146438 4.036640 3.447392 1.389316 2.121049 12 H 4.036187 5.000069 4.164184 2.130109 2.437206 13 H 3.448099 4.165527 4.022654 2.127329 3.056388 14 C 2.019905 2.457032 2.391357 1.389306 2.121013 15 H 2.456652 2.631545 2.544727 2.130144 2.437251 16 H 2.391746 2.545620 3.105851 2.127303 3.056374 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074218 1.801485 0.000000 14 C 2.412488 3.378494 2.705888 0.000000 15 H 3.378528 4.251458 3.756935 1.075984 0.000000 16 H 2.705781 3.756868 2.556528 1.074219 1.801481 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 -1.412682 -0.000037 -0.277334 2 1 0 -1.803730 -0.000218 -1.279625 3 6 0 -0.976723 1.206292 0.256490 4 1 0 -1.300849 2.125690 -0.198926 5 1 0 -0.822087 1.278575 1.317074 6 6 0 -0.976699 -1.206185 0.256850 7 1 0 -1.300953 -2.125769 -0.198095 8 1 0 -0.821788 -1.278035 1.317425 9 6 0 1.412517 -0.000110 0.277417 10 1 0 1.802470 -0.000310 1.280146 11 6 0 0.976920 1.206248 -0.256582 12 1 0 1.300699 2.125621 0.199120 13 1 0 0.822756 1.278497 -1.317223 14 6 0 0.976767 -1.206240 -0.256944 15 1 0 1.300568 -2.125837 0.198287 16 1 0 0.822320 -1.278031 -1.317575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904847 4.0348643 2.4719062 ********************************************************************** 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 -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74768 -0.65468 -0.63083 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50786 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47909 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34112 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38823 0.41872 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88838 0.89378 Alpha virt. eigenvalues -- 0.93600 0.97948 0.98262 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12103 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29561 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34294 1.38367 1.40640 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45963 1.48841 1.61253 1.62734 1.67691 Alpha virt. eigenvalues -- 1.77691 1.95876 2.00080 2.28260 2.30808 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303496 0.407689 0.438457 -0.044479 -0.049697 0.438454 2 H 0.407689 0.468915 -0.042431 -0.002382 0.002276 -0.042438 3 C 0.438457 -0.042431 5.373461 0.387647 0.397052 -0.112805 4 H -0.044479 -0.002382 0.387647 0.471754 -0.024083 0.003386 5 H -0.049697 0.002276 0.397052 -0.024083 0.474443 0.000551 6 C 0.438454 -0.042438 -0.112805 0.003386 0.000551 5.373489 7 H -0.044471 -0.002381 0.003386 -0.000062 -0.000042 0.387646 8 H -0.049701 0.002277 0.000552 -0.000042 0.001855 0.397051 9 C -0.052683 0.000011 -0.055866 0.001084 -0.006392 -0.055888 10 H 0.000012 0.000004 0.000220 -0.000017 0.000403 0.000217 11 C -0.055816 0.000219 0.093269 -0.010553 -0.021073 -0.018453 12 H 0.001084 -0.000017 -0.010577 -0.000291 -0.000569 0.000187 13 H -0.006372 0.000400 -0.021033 -0.000567 0.000964 0.000461 14 C -0.055839 0.000217 -0.018453 0.000187 0.000461 0.093269 15 H 0.001083 -0.000017 0.000187 0.000000 -0.000011 -0.010577 16 H -0.006377 0.000401 0.000462 -0.000011 -0.000005 -0.021028 7 8 9 10 11 12 1 C -0.044471 -0.049701 -0.052683 0.000012 -0.055816 0.001084 2 H -0.002381 0.002277 0.000011 0.000004 0.000219 -0.000017 3 C 0.003386 0.000552 -0.055866 0.000220 0.093269 -0.010577 4 H -0.000062 -0.000042 0.001084 -0.000017 -0.010553 -0.000291 5 H -0.000042 0.001855 -0.006392 0.000403 -0.021073 -0.000569 6 C 0.387646 0.397051 -0.055888 0.000217 -0.018453 0.000187 7 H 0.471731 -0.024082 0.001084 -0.000017 0.000187 0.000000 8 H -0.024082 0.474450 -0.006397 0.000404 0.000462 -0.000011 9 C 0.001084 -0.006397 5.303579 0.407687 0.438462 -0.044482 10 H -0.000017 0.000404 0.407687 0.468992 -0.042453 -0.002382 11 C 0.000187 0.000462 0.438462 -0.042453 5.373464 0.387650 12 H 0.000000 -0.000011 -0.044482 -0.002382 0.387650 0.471733 13 H -0.000011 -0.000005 -0.049698 0.002277 0.397036 -0.024069 14 C -0.010553 -0.021069 0.438459 -0.042460 -0.112808 0.003387 15 H -0.000292 -0.000567 -0.044473 -0.002381 0.003386 -0.000062 16 H -0.000566 0.000964 -0.049704 0.002278 0.000549 -0.000042 13 14 15 16 1 C -0.006372 -0.055839 0.001083 -0.006377 2 H 0.000400 0.000217 -0.000017 0.000401 3 C -0.021033 -0.018453 0.000187 0.000462 4 H -0.000567 0.000187 0.000000 -0.000011 5 H 0.000964 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093269 -0.010577 -0.021028 7 H -0.000011 -0.010553 -0.000292 -0.000566 8 H -0.000005 -0.021069 -0.000567 0.000964 9 C -0.049698 0.438459 -0.044473 -0.049704 10 H 0.002277 -0.042460 -0.002381 0.002278 11 C 0.397036 -0.112808 0.003386 0.000549 12 H -0.024069 0.003387 -0.000062 -0.000042 13 H 0.474391 0.000548 -0.000042 0.001856 14 C 0.000548 5.373493 0.387649 0.397036 15 H -0.000042 0.387649 0.471708 -0.024067 16 H 0.001856 0.397036 -0.024067 0.474397 Mulliken atomic charges: 1 1 C -0.224840 2 H 0.207256 3 C -0.433529 4 H 0.218428 5 H 0.223867 6 C -0.433523 7 H 0.218442 8 H 0.223861 9 C -0.224782 10 H 0.207216 11 C -0.433529 12 H 0.218461 13 H 0.223863 14 C -0.433524 15 H 0.218476 16 H 0.223858 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017584 3 C 0.008766 6 C 0.008780 9 C -0.017567 11 C 0.008795 14 C 0.008809 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0003 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3869 YY= -35.6395 ZZ= -36.8776 XY= 0.0003 XZ= 2.0262 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4189 YY= 3.3285 ZZ= 2.0904 XY= 0.0003 XZ= 2.0262 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0121 YYY= -0.0026 ZZZ= 0.0002 XYY= -0.0004 XXY= -0.0017 XXZ= -0.0074 XZZ= 0.0025 YZZ= 0.0013 YYZ= 0.0019 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6167 YYYY= -308.2430 ZZZZ= -86.4884 XXXY= 0.0017 XXXZ= 13.2091 YYYX= 0.0005 YYYZ= -0.0004 ZZZX= 2.6614 ZZZY= -0.0001 XXYY= -111.4662 XXZZ= -73.4687 YYZZ= -68.8285 XXYZ= -0.0001 YYXZ= 4.0315 ZZXY= 0.0001 N-N= 2.317695638985D+02 E-N=-1.001879358646D+03 KE= 2.312271170870D+02 1|1|UNPC-CHWS-266|FTS|RHF|3-21G|C6H10|SP3609|09-Dec-2011|0||# opt=(ts, modredundant) hf/3-21g geom=connectivity||chair ts other optimisation part 2||0,1|C,-1.4062039194,-0.0007408839,-0.3084068127|H,-1.775071465 5,-0.001131027,-1.3190714436|C,-0.9827211371,1.2058137935,0.2348662266 |H,-1.2971966463,2.1250426826,-0.2276021277|H,-0.8515284953,1.27818683 78,1.2985979068|C,-0.9814892687,-1.2066628458,0.2352818563|H,-1.295176 0519,-2.1264158776,-0.2266767341|H,-0.8499485263,-1.2784224348,1.29901 36571|C,1.4060851287,0.0006176912,0.3084620614|H,1.7738491455,0.000625 9937,1.3195394586|C,0.9817522677,1.206749547,-0.2350338183|H,1.2949479 673,2.1262907983,0.2276717111|H,0.8509607577,1.2789075666,-1.298815614 6|C,0.98282402,-1.2057386777,-0.2353433398|H,1.2969790455,-2.125167131 6,0.2269322589|H,0.8518209981,-1.2776199223,-1.2991187459||Version=IA3 2W-G09RevB.01|State=1-A|HF=-231.6193219|RMSD=2.315e-009|RMSF=5.807e-00 5|Dipole=-0.0001503,-0.0001217,0.0000011|Quadrupole=-4.0924442,2.47465 3,1.6177912,-0.0030904,1.3819517,0.0006324|PG=C01 [X(C6H10)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:30:03 2011.