Entering Link 1 = C:\G09W\l1.exe PID= 6916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chairts_1\freeze_optimisati on_part_d.chk ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07068 1.2073 -0.25318 H 1.35677 2.12857 0.21953 H 0.89191 1.27544 -1.30884 C 1.0648 -1.20858 -0.25414 H 0.89401 -1.27508 -1.31143 H 1.35593 -2.12954 0.21625 H 1.80324 -0.0008 1.31679 C 1.43946 0.00045 0.30416 C -1.06563 -1.2081 0.25425 H -1.35671 -2.12889 -0.21649 H -0.89585 -1.27469 1.3117 C -1.07022 1.20778 0.25332 H -0.89218 1.27576 1.30911 H -1.35533 2.12918 -0.21969 H -1.80143 0.00014 -1.3175 C -1.43915 0.00113 -0.30433 The following ModRedundant input section has been read: B 4 9 D B 1 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,8) 1.3795 estimate D2E/DX2 ! ! R4 R(1,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,13) 2.5096 estimate D2E/DX2 ! ! R6 R(1,14) 2.5955 estimate D2E/DX2 ! ! R7 R(1,16) 2.7851 estimate D2E/DX2 ! ! R8 R(2,12) 2.596 estimate D2E/DX2 ! ! R9 R(3,12) 2.509 estimate D2E/DX2 ! ! R10 R(3,16) 2.8402 estimate D2E/DX2 ! ! R11 R(4,5) 1.0731 estimate D2E/DX2 ! ! R12 R(4,6) 1.0743 estimate D2E/DX2 ! ! R13 R(4,8) 1.3834 estimate D2E/DX2 ! ! R14 R(4,9) 2.1903 calc D2E/DXDY, step= 0.0026 ! ! R15 R(4,10) 2.5908 estimate D2E/DX2 ! ! R16 R(4,11) 2.51 estimate D2E/DX2 ! ! R17 R(4,16) 2.7813 estimate D2E/DX2 ! ! R18 R(5,9) 2.5092 estimate D2E/DX2 ! ! R19 R(5,16) 2.8437 estimate D2E/DX2 ! ! R20 R(6,9) 2.5912 estimate D2E/DX2 ! ! R21 R(7,8) 1.076 estimate D2E/DX2 ! ! R22 R(8,9) 2.7818 estimate D2E/DX2 ! ! R23 R(8,11) 2.8451 estimate D2E/DX2 ! ! R24 R(8,12) 2.7854 estimate D2E/DX2 ! ! R25 R(8,13) 2.8413 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(9,11) 1.0731 estimate D2E/DX2 ! ! R28 R(9,16) 1.3834 estimate D2E/DX2 ! ! R29 R(12,13) 1.0728 estimate D2E/DX2 ! ! R30 R(12,14) 1.0743 estimate D2E/DX2 ! ! R31 R(12,16) 1.3795 estimate D2E/DX2 ! ! R32 R(15,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0177 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0835 estimate D2E/DX2 ! ! A3 A(2,1,13) 84.8922 estimate D2E/DX2 ! ! A4 A(2,1,14) 86.4825 estimate D2E/DX2 ! ! A5 A(2,1,16) 128.278 estimate D2E/DX2 ! ! A6 A(3,1,8) 119.8434 estimate D2E/DX2 ! ! A7 A(3,1,13) 118.7171 estimate D2E/DX2 ! ! A8 A(3,1,14) 80.4675 estimate D2E/DX2 ! ! A9 A(8,1,14) 123.7371 estimate D2E/DX2 ! ! A10 A(8,1,16) 82.4987 estimate D2E/DX2 ! ! A11 A(13,1,14) 41.515 estimate D2E/DX2 ! ! A12 A(13,1,16) 47.0323 estimate D2E/DX2 ! ! A13 A(14,1,16) 46.5071 estimate D2E/DX2 ! ! A14 A(5,4,6) 114.9242 estimate D2E/DX2 ! ! A15 A(5,4,8) 119.6631 estimate D2E/DX2 ! ! A16 A(5,4,10) 80.9984 estimate D2E/DX2 ! ! A17 A(5,4,11) 119.2551 estimate D2E/DX2 ! ! A18 A(6,4,8) 119.9405 estimate D2E/DX2 ! ! A19 A(6,4,10) 86.6979 estimate D2E/DX2 ! ! A20 A(6,4,11) 85.1788 estimate D2E/DX2 ! ! A21 A(6,4,16) 128.6609 estimate D2E/DX2 ! ! A22 A(8,4,10) 123.8977 estimate D2E/DX2 ! ! A23 A(8,4,16) 82.5867 estimate D2E/DX2 ! ! A24 A(10,4,11) 41.5387 estimate D2E/DX2 ! ! A25 A(10,4,16) 46.631 estimate D2E/DX2 ! ! A26 A(11,4,16) 47.1163 estimate D2E/DX2 ! ! A27 A(1,8,4) 121.9457 estimate D2E/DX2 ! ! A28 A(1,8,7) 118.1391 estimate D2E/DX2 ! ! A29 A(1,8,9) 97.5902 estimate D2E/DX2 ! ! A30 A(1,8,11) 108.4049 estimate D2E/DX2 ! ! A31 A(4,8,7) 118.0566 estimate D2E/DX2 ! ! A32 A(4,8,12) 97.3212 estimate D2E/DX2 ! ! A33 A(4,8,13) 108.2262 estimate D2E/DX2 ! ! A34 A(7,8,9) 108.7133 estimate D2E/DX2 ! ! A35 A(7,8,11) 86.773 estimate D2E/DX2 ! ! A36 A(7,8,12) 108.8019 estimate D2E/DX2 ! ! A37 A(7,8,13) 86.8528 estimate D2E/DX2 ! ! A38 A(9,8,12) 51.4361 estimate D2E/DX2 ! ! A39 A(9,8,13) 57.4764 estimate D2E/DX2 ! ! A40 A(11,8,12) 57.3965 estimate D2E/DX2 ! ! A41 A(11,8,13) 53.2971 estimate D2E/DX2 ! ! A42 A(5,9,6) 41.5401 estimate D2E/DX2 ! ! A43 A(5,9,8) 47.1172 estimate D2E/DX2 ! ! A44 A(5,9,10) 85.142 estimate D2E/DX2 ! ! A45 A(5,9,11) 119.319 estimate D2E/DX2 ! ! A46 A(6,9,8) 46.6224 estimate D2E/DX2 ! ! A47 A(6,9,10) 86.6747 estimate D2E/DX2 ! ! A48 A(6,9,11) 81.0554 estimate D2E/DX2 ! ! A49 A(6,9,16) 123.865 estimate D2E/DX2 ! ! A50 A(8,9,10) 128.624 estimate D2E/DX2 ! ! A51 A(8,9,16) 82.5671 estimate D2E/DX2 ! ! A52 A(10,9,11) 114.9281 estimate D2E/DX2 ! ! A53 A(10,9,16) 119.9411 estimate D2E/DX2 ! ! A54 A(11,9,16) 119.6606 estimate D2E/DX2 ! ! A55 A(2,12,3) 41.5134 estimate D2E/DX2 ! ! A56 A(2,12,8) 46.4996 estimate D2E/DX2 ! ! A57 A(2,12,13) 80.5136 estimate D2E/DX2 ! ! A58 A(2,12,14) 86.4546 estimate D2E/DX2 ! ! A59 A(2,12,16) 123.7112 estimate D2E/DX2 ! ! A60 A(3,12,8) 47.0333 estimate D2E/DX2 ! ! A61 A(3,12,13) 118.7663 estimate D2E/DX2 ! ! A62 A(3,12,14) 84.8518 estimate D2E/DX2 ! ! A63 A(8,12,14) 128.238 estimate D2E/DX2 ! ! A64 A(8,12,16) 82.4849 estimate D2E/DX2 ! ! A65 A(13,12,14) 115.025 estimate D2E/DX2 ! ! A66 A(13,12,16) 119.842 estimate D2E/DX2 ! ! A67 A(14,12,16) 120.0837 estimate D2E/DX2 ! ! A68 A(1,16,4) 51.445 estimate D2E/DX2 ! ! A69 A(1,16,5) 57.4174 estimate D2E/DX2 ! ! A70 A(1,16,9) 97.344 estimate D2E/DX2 ! ! A71 A(1,16,15) 108.7299 estimate D2E/DX2 ! ! A72 A(3,16,4) 57.4955 estimate D2E/DX2 ! ! A73 A(3,16,5) 53.324 estimate D2E/DX2 ! ! A74 A(3,16,9) 108.2633 estimate D2E/DX2 ! ! A75 A(3,16,15) 86.7738 estimate D2E/DX2 ! ! A76 A(4,16,12) 97.607 estimate D2E/DX2 ! ! A77 A(4,16,15) 108.6452 estimate D2E/DX2 ! ! A78 A(5,16,12) 108.4384 estimate D2E/DX2 ! ! A79 A(5,16,15) 86.6955 estimate D2E/DX2 ! ! A80 A(9,16,12) 121.9475 estimate D2E/DX2 ! ! A81 A(9,16,15) 118.0539 estimate D2E/DX2 ! ! A82 A(12,16,15) 118.1305 estimate D2E/DX2 ! ! D1 D(2,1,8,4) 178.4144 estimate D2E/DX2 ! ! D2 D(2,1,8,7) 14.2437 estimate D2E/DX2 ! ! D3 D(2,1,8,9) 130.2403 estimate D2E/DX2 ! ! D4 D(2,1,8,11) 110.5985 estimate D2E/DX2 ! ! D5 D(3,1,8,4) -27.9742 estimate D2E/DX2 ! ! D6 D(3,1,8,7) 167.8551 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -76.1483 estimate D2E/DX2 ! ! D8 D(3,1,8,11) -95.7901 estimate D2E/DX2 ! ! D9 D(14,1,8,4) 70.8594 estimate D2E/DX2 ! ! D10 D(14,1,8,7) -93.3114 estimate D2E/DX2 ! ! D11 D(14,1,8,9) 22.6853 estimate D2E/DX2 ! ! D12 D(14,1,8,11) 3.0435 estimate D2E/DX2 ! ! D13 D(16,1,8,4) 48.1876 estimate D2E/DX2 ! ! D14 D(16,1,8,7) -115.9832 estimate D2E/DX2 ! ! D15 D(16,1,8,9) 0.0135 estimate D2E/DX2 ! ! D16 D(16,1,8,11) -19.6283 estimate D2E/DX2 ! ! D17 D(2,1,16,4) -146.4134 estimate D2E/DX2 ! ! D18 D(2,1,16,5) -172.4984 estimate D2E/DX2 ! ! D19 D(2,1,16,9) -122.7204 estimate D2E/DX2 ! ! D20 D(2,1,16,15) 114.2954 estimate D2E/DX2 ! ! D21 D(8,1,16,4) -23.7201 estimate D2E/DX2 ! ! D22 D(8,1,16,5) -49.8051 estimate D2E/DX2 ! ! D23 D(8,1,16,9) -0.0271 estimate D2E/DX2 ! ! D24 D(8,1,16,15) -123.0113 estimate D2E/DX2 ! ! D25 D(13,1,16,4) -119.2906 estimate D2E/DX2 ! ! D26 D(13,1,16,5) -145.3756 estimate D2E/DX2 ! ! D27 D(13,1,16,9) -95.5976 estimate D2E/DX2 ! ! D28 D(13,1,16,15) 141.4182 estimate D2E/DX2 ! ! D29 D(14,1,16,4) -177.4985 estimate D2E/DX2 ! ! D30 D(14,1,16,5) 156.4165 estimate D2E/DX2 ! ! D31 D(14,1,16,9) -153.8055 estimate D2E/DX2 ! ! D32 D(14,1,16,15) 83.2103 estimate D2E/DX2 ! ! D33 D(1,3,12,16) -115.5688 estimate D2E/DX2 ! ! D34 D(5,4,8,1) 28.456 estimate D2E/DX2 ! ! D35 D(5,4,8,7) -167.3607 estimate D2E/DX2 ! ! D36 D(5,4,8,12) 76.7461 estimate D2E/DX2 ! ! D37 D(5,4,8,13) 96.3236 estimate D2E/DX2 ! ! D38 D(6,4,8,1) -178.9584 estimate D2E/DX2 ! ! D39 D(6,4,8,7) -14.7752 estimate D2E/DX2 ! ! D40 D(6,4,8,12) -130.6684 estimate D2E/DX2 ! ! D41 D(6,4,8,13) -111.0908 estimate D2E/DX2 ! ! D42 D(10,4,8,1) -71.0848 estimate D2E/DX2 ! ! D43 D(10,4,8,7) 93.0984 estimate D2E/DX2 ! ! D44 D(10,4,8,12) -22.7948 estimate D2E/DX2 ! ! D45 D(10,4,8,13) -3.2173 estimate D2E/DX2 ! ! D46 D(16,4,8,1) -48.2615 estimate D2E/DX2 ! ! D47 D(16,4,8,7) 115.9217 estimate D2E/DX2 ! ! D48 D(16,4,8,12) 0.0285 estimate D2E/DX2 ! ! D49 D(16,4,8,13) 19.606 estimate D2E/DX2 ! ! D50 D(6,4,16,1) 146.3597 estimate D2E/DX2 ! ! D51 D(6,4,16,3) 172.4084 estimate D2E/DX2 ! ! D52 D(6,4,16,12) 122.6576 estimate D2E/DX2 ! ! D53 D(6,4,16,15) -114.1756 estimate D2E/DX2 ! ! D54 D(8,4,16,1) 23.6444 estimate D2E/DX2 ! ! D55 D(8,4,16,3) 49.6932 estimate D2E/DX2 ! ! D56 D(8,4,16,12) -0.0576 estimate D2E/DX2 ! ! D57 D(8,4,16,15) 123.1091 estimate D2E/DX2 ! ! D58 D(10,4,16,1) 177.3556 estimate D2E/DX2 ! ! D59 D(10,4,16,3) -156.5957 estimate D2E/DX2 ! ! D60 D(10,4,16,12) 153.6535 estimate D2E/DX2 ! ! D61 D(10,4,16,15) -83.1798 estimate D2E/DX2 ! ! D62 D(11,4,16,1) 119.2208 estimate D2E/DX2 ! ! D63 D(11,4,16,3) 145.2696 estimate D2E/DX2 ! ! D64 D(11,4,16,12) 95.5188 estimate D2E/DX2 ! ! D65 D(11,4,16,15) -141.3145 estimate D2E/DX2 ! ! D66 D(4,5,9,16) 115.7344 estimate D2E/DX2 ! ! D67 D(1,8,9,5) 95.5243 estimate D2E/DX2 ! ! D68 D(1,8,9,6) 153.6649 estimate D2E/DX2 ! ! D69 D(1,8,9,10) 122.6586 estimate D2E/DX2 ! ! D70 D(1,8,9,16) -0.0272 estimate D2E/DX2 ! ! D71 D(7,8,9,5) -141.2817 estimate D2E/DX2 ! ! D72 D(7,8,9,6) -83.1411 estimate D2E/DX2 ! ! D73 D(7,8,9,10) -114.1474 estimate D2E/DX2 ! ! D74 D(7,8,9,16) 123.1668 estimate D2E/DX2 ! ! D75 D(12,8,9,5) 119.2133 estimate D2E/DX2 ! ! D76 D(12,8,9,6) 177.3539 estimate D2E/DX2 ! ! D77 D(12,8,9,10) 146.3476 estimate D2E/DX2 ! ! D78 D(12,8,9,16) 23.6618 estimate D2E/DX2 ! ! D79 D(13,8,9,5) 145.2618 estimate D2E/DX2 ! ! D80 D(13,8,9,6) -156.5976 estimate D2E/DX2 ! ! D81 D(13,8,9,10) 172.3961 estimate D2E/DX2 ! ! D82 D(13,8,9,16) 49.7104 estimate D2E/DX2 ! ! D83 D(9,8,11,4) 53.9837 estimate D2E/DX2 ! ! D84 D(4,8,12,2) -153.8182 estimate D2E/DX2 ! ! D85 D(4,8,12,3) -95.6095 estimate D2E/DX2 ! ! D86 D(4,8,12,14) -122.7253 estimate D2E/DX2 ! ! D87 D(4,8,12,16) -0.0575 estimate D2E/DX2 ! ! D88 D(7,8,12,2) 83.1788 estimate D2E/DX2 ! ! D89 D(7,8,12,3) 141.3875 estimate D2E/DX2 ! ! D90 D(7,8,12,14) 114.2717 estimate D2E/DX2 ! ! D91 D(7,8,12,16) -123.0606 estimate D2E/DX2 ! ! D92 D(9,8,12,2) -177.4978 estimate D2E/DX2 ! ! D93 D(9,8,12,3) -119.2891 estimate D2E/DX2 ! ! D94 D(9,8,12,14) -146.4049 estimate D2E/DX2 ! ! D95 D(9,8,12,16) -23.7371 estimate D2E/DX2 ! ! D96 D(11,8,12,2) 156.4194 estimate D2E/DX2 ! ! D97 D(11,8,12,3) -145.3719 estimate D2E/DX2 ! ! D98 D(11,8,12,14) -172.4877 estimate D2E/DX2 ! ! D99 D(11,8,12,16) -49.82 estimate D2E/DX2 ! ! D100 D(12,8,13,1) -54.3804 estimate D2E/DX2 ! ! D101 D(6,9,16,1) -22.8134 estimate D2E/DX2 ! ! D102 D(6,9,16,3) -3.2342 estimate D2E/DX2 ! ! D103 D(6,9,16,12) -71.1353 estimate D2E/DX2 ! ! D104 D(6,9,16,15) 93.0069 estimate D2E/DX2 ! ! D105 D(8,9,16,1) 0.0134 estimate D2E/DX2 ! ! D106 D(8,9,16,3) 19.5926 estimate D2E/DX2 ! ! D107 D(8,9,16,12) -48.3084 estimate D2E/DX2 ! ! D108 D(8,9,16,15) 115.8338 estimate D2E/DX2 ! ! D109 D(10,9,16,1) -130.6267 estimate D2E/DX2 ! ! D110 D(10,9,16,3) -111.0475 estimate D2E/DX2 ! ! D111 D(10,9,16,12) -178.9486 estimate D2E/DX2 ! ! D112 D(10,9,16,15) -14.8064 estimate D2E/DX2 ! ! D113 D(11,9,16,1) 76.782 estimate D2E/DX2 ! ! D114 D(11,9,16,3) 96.3612 estimate D2E/DX2 ! ! D115 D(11,9,16,12) 28.4601 estimate D2E/DX2 ! ! D116 D(11,9,16,15) -167.3977 estimate D2E/DX2 ! ! D117 D(2,12,16,4) 22.7053 estimate D2E/DX2 ! ! D118 D(2,12,16,5) 3.0607 estimate D2E/DX2 ! ! D119 D(2,12,16,9) 70.9137 estimate D2E/DX2 ! ! D120 D(2,12,16,15) -93.2169 estimate D2E/DX2 ! ! D121 D(8,12,16,4) 0.0286 estimate D2E/DX2 ! ! D122 D(8,12,16,5) -19.616 estimate D2E/DX2 ! ! D123 D(8,12,16,9) 48.2371 estimate D2E/DX2 ! ! D124 D(8,12,16,15) -115.8936 estimate D2E/DX2 ! ! D125 D(13,12,16,4) -76.1732 estimate D2E/DX2 ! ! D126 D(13,12,16,5) -95.8178 estimate D2E/DX2 ! ! D127 D(13,12,16,9) -27.9648 estimate D2E/DX2 ! ! D128 D(13,12,16,15) 167.9046 estimate D2E/DX2 ! ! D129 D(14,12,16,4) 130.1987 estimate D2E/DX2 ! ! D130 D(14,12,16,5) 110.5541 estimate D2E/DX2 ! ! D131 D(14,12,16,9) 178.4071 estimate D2E/DX2 ! ! D132 D(14,12,16,15) 14.2765 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 1.070678 1.207303 -0.253179 2 1 0 1.356769 2.128565 0.219534 3 1 0 0.891914 1.275436 -1.308838 4 6 0 1.064804 -1.208582 -0.254137 5 1 0 0.894010 -1.275079 -1.311425 6 1 0 1.355926 -2.129540 0.216252 7 1 0 1.803237 -0.000799 1.316791 8 6 0 1.439459 0.000454 0.304161 9 6 0 -1.065630 -1.208100 0.254252 10 1 0 -1.356710 -2.128893 -0.216487 11 1 0 -0.895845 -1.274686 1.311697 12 6 0 -1.070220 1.207777 0.253322 13 1 0 -0.892178 1.275757 1.309107 14 1 0 -1.355325 2.129182 -0.219693 15 1 0 -1.801432 0.000143 -1.317502 16 6 0 -1.439152 0.001134 -0.304325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.072853 1.811033 0.000000 4 C 2.415892 3.383217 2.704188 0.000000 5 H 2.704314 3.760688 2.550517 1.073057 0.000000 6 H 3.381753 4.258106 3.759663 1.074328 1.810322 7 H 2.112098 2.436698 3.058302 2.114672 3.059085 8 C 1.379533 2.131398 2.127710 1.383413 2.129464 9 C 3.264272 4.123416 3.527489 2.190253 2.509187 10 H 4.125986 5.067448 4.223624 2.590776 2.644547 11 H 3.532183 4.224832 4.070185 2.510050 3.175587 12 C 2.199997 2.596010 2.508962 3.264144 3.531460 13 H 2.509627 2.640495 3.168063 3.527811 4.069941 14 H 2.595472 2.747431 2.639167 4.122970 4.223787 15 H 3.292269 4.106932 2.980027 3.287411 2.981885 16 C 2.785086 3.552121 2.840204 2.781318 2.843697 6 7 8 9 10 6 H 0.000000 7 H 2.437788 0.000000 8 C 2.133443 1.075990 0.000000 9 C 2.591222 3.288915 2.781828 0.000000 10 H 2.746936 4.106701 3.552992 1.074329 0.000000 11 H 2.645987 2.984603 2.845128 1.073057 1.810363 12 C 4.126166 3.293688 2.785445 2.415882 3.381740 13 H 4.224257 2.982435 2.841275 2.704136 3.759637 14 H 5.067311 4.107812 3.552003 3.383193 4.258076 15 H 4.105711 4.464654 3.623971 2.114631 2.437787 16 C 3.552919 3.625067 2.942220 1.383392 2.133431 11 12 13 14 15 11 H 0.000000 12 C 2.704290 0.000000 13 H 2.550447 1.072848 0.000000 14 H 3.760664 1.074251 1.811096 0.000000 15 H 3.059079 2.111999 3.058269 2.436597 0.000000 16 C 2.129419 1.379517 2.127676 2.131379 1.076000 16 16 C 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 1.070679 -1.207302 0.253179 2 1 0 1.356770 -2.128564 -0.219534 3 1 0 0.891915 -1.275435 1.308838 4 6 0 1.064803 1.208583 0.254137 5 1 0 0.894009 1.275080 1.311425 6 1 0 1.355925 2.129541 -0.216252 7 1 0 1.803237 0.000800 -1.316791 8 6 0 1.439459 -0.000453 -0.304161 9 6 0 -1.065631 1.208099 -0.254252 10 1 0 -1.356711 2.128892 0.216487 11 1 0 -0.895846 1.274685 -1.311697 12 6 0 -1.070219 -1.207778 -0.253322 13 1 0 -0.892177 -1.275758 -1.309107 14 1 0 -1.355324 -2.129183 0.219693 15 1 0 -1.801432 -0.000144 1.317502 16 6 0 -1.439152 -0.001135 0.304325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5622805 3.6740684 2.3341702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8350077634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615403925 A.U. after 12 cycles Convg = 0.3277D-08 -V/T = 2.0021 ********************************************************************** 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 -- -11.17071 -11.16992 -11.16969 -11.16909 -11.15281 Alpha occ. eigenvalues -- -11.15279 -1.08984 -1.03928 -0.94042 -0.87926 Alpha occ. eigenvalues -- -0.75825 -0.74722 -0.65315 -0.63678 -0.60343 Alpha occ. eigenvalues -- -0.57870 -0.52961 -0.51226 -0.50424 -0.49640 Alpha occ. eigenvalues -- -0.47981 -0.30220 -0.30148 Alpha virt. eigenvalues -- 0.15924 0.16838 0.28175 0.28799 0.31302 Alpha virt. eigenvalues -- 0.32011 0.32725 0.32990 0.37703 0.38170 Alpha virt. eigenvalues -- 0.38737 0.38746 0.41756 0.53933 0.53995 Alpha virt. eigenvalues -- 0.58219 0.58605 0.87561 0.88068 0.88601 Alpha virt. eigenvalues -- 0.93220 0.98179 0.99599 1.06274 1.07168 Alpha virt. eigenvalues -- 1.07222 1.08381 1.11715 1.13198 1.18389 Alpha virt. eigenvalues -- 1.24369 1.29997 1.30304 1.31638 1.33861 Alpha virt. eigenvalues -- 1.34729 1.38116 1.40405 1.41118 1.43301 Alpha virt. eigenvalues -- 1.46204 1.50976 1.60795 1.64875 1.65591 Alpha virt. eigenvalues -- 1.75810 1.86559 1.97361 2.23547 2.26278 Alpha virt. eigenvalues -- 2.66528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305730 0.389821 0.397355 -0.106152 0.000614 0.003079 2 H 0.389821 0.470703 -0.023613 0.003066 -0.000017 -0.000058 3 H 0.397355 -0.023613 0.469433 0.000562 0.001813 -0.000017 4 C -0.106152 0.003066 0.000562 5.305541 0.396841 0.389510 5 H 0.000614 -0.000017 0.001813 0.396841 0.470281 -0.023657 6 H 0.003079 -0.000058 -0.000017 0.389510 -0.023657 0.471239 7 H -0.041024 -0.002148 0.002200 -0.040872 0.002195 -0.002144 8 C 0.444505 -0.046176 -0.051658 0.438043 -0.051587 -0.045965 9 C -0.016919 0.000123 0.000324 0.100989 -0.012211 -0.006905 10 H 0.000127 0.000000 -0.000005 -0.006924 -0.000247 -0.000045 11 H 0.000328 -0.000005 0.000002 -0.012164 0.000534 -0.000246 12 C 0.091838 -0.006435 -0.011927 -0.016924 0.000328 0.000127 13 H -0.011888 -0.000257 0.000531 0.000325 0.000002 -0.000005 14 H -0.006456 -0.000056 -0.000259 0.000124 -0.000005 0.000000 15 H 0.000124 -0.000007 0.000272 0.000145 0.000270 -0.000008 16 C -0.036441 0.000517 -0.003849 -0.037133 -0.003764 0.000530 7 8 9 10 11 12 1 C -0.041024 0.444505 -0.016919 0.000127 0.000328 0.091838 2 H -0.002148 -0.046176 0.000123 0.000000 -0.000005 -0.006435 3 H 0.002200 -0.051658 0.000324 -0.000005 0.000002 -0.011927 4 C -0.040872 0.438043 0.100989 -0.006924 -0.012164 -0.016924 5 H 0.002195 -0.051587 -0.012211 -0.000247 0.000534 0.000328 6 H -0.002144 -0.045965 -0.006905 -0.000045 -0.000246 0.000127 7 H 0.464364 0.405942 0.000144 -0.000008 0.000268 0.000124 8 C 0.405942 5.273352 -0.037065 0.000529 -0.003741 -0.036394 9 C 0.000144 -0.037065 5.305543 0.389508 0.396824 -0.106168 10 H -0.000008 0.000529 0.389508 0.471238 -0.023651 0.003080 11 H 0.000268 -0.003741 0.396824 -0.023651 0.470235 0.000609 12 C 0.000124 -0.036394 -0.106168 0.003080 0.000609 5.305750 13 H 0.000269 -0.003830 0.000559 -0.000017 0.001814 0.397339 14 H -0.000007 0.000517 0.003066 -0.000058 -0.000017 0.389822 15 H 0.000003 0.000027 -0.040885 -0.002145 0.002196 -0.041048 16 C 0.000026 -0.038858 0.438045 -0.045972 -0.051584 0.444514 13 14 15 16 1 C -0.011888 -0.006456 0.000124 -0.036441 2 H -0.000257 -0.000056 -0.000007 0.000517 3 H 0.000531 -0.000259 0.000272 -0.003849 4 C 0.000325 0.000124 0.000145 -0.037133 5 H 0.000002 -0.000005 0.000270 -0.003764 6 H -0.000005 0.000000 -0.000008 0.000530 7 H 0.000269 -0.000007 0.000003 0.000026 8 C -0.003830 0.000517 0.000027 -0.038858 9 C 0.000559 0.003066 -0.040885 0.438045 10 H -0.000017 -0.000058 -0.002145 -0.045972 11 H 0.001814 -0.000017 0.002196 -0.051584 12 C 0.397339 0.389822 -0.041048 0.444514 13 H 0.469385 -0.023602 0.002201 -0.051655 14 H -0.023602 0.470690 -0.002148 -0.046184 15 H 0.002201 -0.002148 0.464430 0.405942 16 C -0.051655 -0.046184 0.405942 5.273450 Mulliken atomic charges: 1 1 C -0.414640 2 H 0.214545 3 H 0.218837 4 C -0.414976 5 H 0.218610 6 H 0.214565 7 H 0.210668 8 C -0.247640 9 C -0.414974 10 H 0.214590 11 H 0.218599 12 C -0.414636 13 H 0.218830 14 H 0.214575 15 H 0.210630 16 C -0.247584 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018743 4 C 0.018198 8 C -0.036972 9 C 0.018214 12 C 0.018770 16 C -0.036954 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 593.9002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0008 Z= 0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9948 YY= -35.6206 ZZ= -36.6134 XY= -0.0025 XZ= -1.9051 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2519 YY= 3.1223 ZZ= 2.1296 XY= -0.0025 XZ= -1.9051 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0144 YYY= -0.0835 ZZZ= 0.0003 XYY= 0.0005 XXY= 0.0947 XXZ= -0.0117 XZZ= -0.0045 YZZ= -0.0112 YYZ= 0.0017 XYZ= 0.0205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.8046 YYYY= -307.7733 ZZZZ= -87.0812 XXXY= -0.0175 XXXZ= -13.5241 YYYX= -0.0058 YYYZ= -0.0035 ZZZX= -2.5930 ZZZY= -0.0014 XXYY= -116.2699 XXZZ= -78.5927 YYZZ= -68.7603 XXYZ= -0.0023 YYXZ= -4.1267 ZZXY= -0.0012 N-N= 2.278350077634D+02 E-N=-9.939448652434D+02 KE= 2.311187055913D+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 -0.009382032 0.000001705 0.002213024 2 1 0.000003595 0.000002371 -0.000005918 3 1 0.000005009 -0.000011647 0.000010701 4 6 -0.012131034 0.000006386 0.002898176 5 1 0.000009332 0.000001654 0.000013341 6 1 0.000000329 -0.000001627 0.000006947 7 1 0.000021577 0.000007884 -0.000007411 8 6 -0.000022726 -0.000010763 0.000042036 9 6 0.012134423 0.000001671 -0.002905696 10 1 -0.000009651 0.000000606 0.000000920 11 1 0.000021158 -0.000002336 -0.000013959 12 6 0.009393763 -0.000002642 -0.002225465 13 1 0.000009986 -0.000004098 -0.000005942 14 1 -0.000017930 0.000004959 0.000017234 15 1 -0.000058344 0.000000842 0.000021779 16 6 0.000022544 0.000005036 -0.000059767 ------------------------------------------------------------------- Cartesian Forces: Max 0.012134423 RMS 0.003219011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002569764 RMS 0.000456072 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028423 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070405 1.207348 -0.253152 2 1 0 1.356648 2.128701 0.219603 3 1 0 0.891787 1.275505 -1.308914 4 6 0 1.064802 -1.208645 -0.254140 5 1 0 0.894020 -1.275134 -1.311443 6 1 0 1.355944 -2.129600 0.216240 7 1 0 1.803177 -0.000831 1.316817 8 6 0 1.439394 0.000416 0.304189 9 6 0 -1.065629 -1.208163 0.254254 10 1 0 -1.356728 -2.128953 -0.216477 11 1 0 -0.895855 -1.274744 1.311714 12 6 0 -1.069947 1.207815 0.253298 13 1 0 -0.892045 1.275841 1.309183 14 1 0 -1.355206 2.129312 -0.219760 15 1 0 -1.801374 0.000110 -1.317528 16 6 0 -1.439088 0.001095 -0.304353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074394 0.000000 3 H 1.072931 1.811188 0.000000 4 C 2.416000 3.383413 2.704345 0.000000 5 H 2.704406 3.760880 2.550642 1.073069 0.000000 6 H 3.381876 4.258302 3.759824 1.074327 1.810332 7 H 2.112216 2.436837 3.058452 2.114691 3.059112 8 C 1.379662 2.131571 2.127869 1.383431 2.129491 9 C 3.264169 4.123504 3.527545 2.190251 2.509206 10 H 4.125922 5.067563 4.223692 2.590790 2.644584 11 H 3.532106 4.224916 4.070273 2.510069 3.175627 12 C 2.199455 2.595676 2.508683 3.264036 3.531376 13 H 2.509341 2.640298 3.168041 3.527875 4.070035 14 H 2.595134 2.747216 2.638981 4.123055 4.223866 15 H 3.292026 4.106918 2.979903 3.287377 2.981851 16 C 2.784821 3.552095 2.840113 2.781269 2.843657 6 7 8 9 10 6 H 0.000000 7 H 2.437816 0.000000 8 C 2.133464 1.075990 0.000000 9 C 2.591236 3.288881 2.781779 0.000000 10 H 2.746968 4.106689 3.552971 1.074328 0.000000 11 H 2.646023 2.984569 2.845088 1.073069 1.810371 12 C 4.126095 3.293439 2.785174 2.415982 3.381856 13 H 4.224335 2.982309 2.841183 2.704308 3.759813 14 H 5.067422 4.107793 3.551972 3.383383 4.258266 15 H 4.105699 4.464590 3.623885 2.114650 2.437813 16 C 3.552898 3.624980 2.942105 1.383408 2.133450 11 12 13 14 15 11 H 0.000000 12 C 2.704376 0.000000 13 H 2.550590 1.072925 0.000000 14 H 3.760853 1.074390 1.811242 0.000000 15 H 3.059106 2.112116 3.058428 2.436732 0.000000 16 C 2.129446 1.379642 2.127847 2.131549 1.076000 16 16 C 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 1.070415 -1.207353 0.253152 2 1 0 1.356666 -2.128703 -0.219603 3 1 0 0.891797 -1.275511 1.308914 4 6 0 1.064793 1.208641 0.254140 5 1 0 0.894010 1.275128 1.311444 6 1 0 1.355927 2.129598 -0.216239 7 1 0 1.803177 0.000833 -1.316817 8 6 0 1.439394 -0.000418 -0.304189 9 6 0 -1.065638 1.208141 -0.254254 10 1 0 -1.356745 2.128929 0.216477 11 1 0 -0.895865 1.274724 -1.311713 12 6 0 -1.069937 -1.207836 -0.253298 13 1 0 -0.892034 -1.275861 -1.309182 14 1 0 -1.355189 -2.129336 0.219760 15 1 0 -1.801374 -0.000137 1.317528 16 6 0 -1.439088 -0.001119 0.304354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618977 3.6745803 2.3342957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8341930767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615413814 A.U. after 8 cycles Convg = 0.4366D-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 -0.009400676 0.000040843 0.002235410 2 1 -0.000021015 -0.000082806 -0.000052322 3 1 0.000024469 -0.000016356 0.000065662 4 6 -0.012049557 0.000082270 0.002905787 5 1 0.000000986 0.000002499 0.000025947 6 1 -0.000002985 -0.000001805 0.000011159 7 1 0.000019806 0.000011336 -0.000009131 8 6 -0.000041840 -0.000040374 -0.000011120 9 6 0.012053108 0.000074722 -0.002913343 10 1 -0.000006159 0.000000511 -0.000003177 11 1 0.000029501 -0.000001172 -0.000026531 12 6 0.009412336 0.000045647 -0.002249663 13 1 -0.000009885 -0.000011744 -0.000060351 14 1 0.000006999 -0.000081743 0.000063759 15 1 -0.000056588 0.000004694 0.000023735 16 6 0.000041498 -0.000026520 -0.000005821 ------------------------------------------------------------------- Cartesian Forces: Max 0.012053108 RMS 0.003209628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002547711 RMS 0.000452748 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028414 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070676 1.207366 -0.253182 2 1 0 1.356787 2.128625 0.219522 3 1 0 0.891924 1.275491 -1.308856 4 6 0 1.064531 -1.208628 -0.254109 5 1 0 0.893883 -1.275147 -1.311501 6 1 0 1.355806 -2.129676 0.216322 7 1 0 1.803177 -0.000767 1.316818 8 6 0 1.439394 0.000492 0.304189 9 6 0 -1.065357 -1.208138 0.254227 10 1 0 -1.356592 -2.129024 -0.216555 11 1 0 -0.895712 -1.274769 1.311773 12 6 0 -1.070219 1.207840 0.253324 13 1 0 -0.892188 1.275816 1.309124 14 1 0 -1.355344 2.129242 -0.219683 15 1 0 -1.801374 0.000176 -1.317528 16 6 0 -1.439088 0.001173 -0.304353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074256 0.000000 3 H 1.072866 1.811042 0.000000 4 C 2.416002 3.383341 2.704280 0.000000 5 H 2.704471 3.760847 2.550640 1.073137 0.000000 6 H 3.381950 4.258302 3.759856 1.074466 1.810479 7 H 2.112118 2.436726 3.058330 2.114790 3.059235 8 C 1.379551 2.131418 2.127737 1.383542 2.129622 9 C 3.264163 4.123345 3.527406 2.189709 2.508908 10 H 4.126072 5.067560 4.223703 2.590439 2.644362 11 H 3.532246 4.224909 4.070279 2.509764 3.175566 12 C 2.199996 2.596025 2.508981 3.264040 3.531515 13 H 2.509645 2.640531 3.168103 3.527733 4.070029 14 H 2.595486 2.747463 2.639204 4.122905 4.223855 15 H 3.292236 4.106921 2.979993 3.287169 2.981761 16 C 2.785038 3.552100 2.840164 2.781052 2.843606 6 7 8 9 10 6 H 0.000000 7 H 2.437927 0.000000 8 C 2.133617 1.075990 0.000000 9 C 2.590887 3.288667 2.781557 0.000000 10 H 2.746722 4.106683 3.552963 1.074469 0.000000 11 H 2.645792 2.984478 2.845037 1.073137 1.810510 12 C 4.126255 3.293654 2.785397 2.415983 3.381930 13 H 4.224342 2.982401 2.841235 2.704222 3.759826 14 H 5.067427 4.107800 3.551982 3.383310 4.258267 15 H 4.105697 4.464591 3.623886 2.114748 2.437922 16 C 3.552894 3.624981 2.942106 1.383518 2.133601 11 12 13 14 15 11 H 0.000000 12 C 2.704462 0.000000 13 H 2.550588 1.072860 0.000000 14 H 3.760839 1.074250 1.811104 0.000000 15 H 3.059238 2.112017 3.058296 2.436622 0.000000 16 C 2.129590 1.379534 2.127703 2.131398 1.076000 16 16 C 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 1.070669 -1.207359 0.253182 2 1 0 1.356775 -2.128620 -0.219522 3 1 0 0.891917 -1.275484 1.308856 4 6 0 1.064538 1.208634 0.254109 5 1 0 0.893891 1.275154 1.311501 6 1 0 1.355819 2.129681 -0.216321 7 1 0 1.803177 0.000769 -1.316817 8 6 0 1.439394 -0.000487 -0.304189 9 6 0 -1.065349 1.208157 -0.254227 10 1 0 -1.356579 2.129045 0.216555 11 1 0 -0.895704 1.274787 -1.311773 12 6 0 -1.070226 -1.207821 -0.253324 13 1 0 -0.892195 -1.275797 -1.309123 14 1 0 -1.355356 -2.129221 0.219683 15 1 0 -1.801374 -0.000152 1.317529 16 6 0 -1.439088 -0.001152 0.304354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618979 3.6745783 2.3342948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8341805631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615416746 A.U. after 7 cycles Convg = 0.8435D-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 -0.009300335 -0.000074998 0.002221060 2 1 0.000000393 0.000002619 -0.000001757 3 1 -0.000003357 -0.000012514 0.000023347 4 6 -0.012151489 -0.000035458 0.002918410 5 1 0.000028625 0.000006134 0.000070042 6 1 -0.000024489 0.000084104 -0.000039716 7 1 0.000019864 0.000004548 -0.000009123 8 6 -0.000041619 0.000021892 -0.000010031 9 6 0.012154760 -0.000049366 -0.002927712 10 1 0.000015604 0.000087869 0.000047717 11 1 0.000001448 0.000005118 -0.000070167 12 6 0.009312164 -0.000076430 -0.002233529 13 1 0.000018344 -0.000005285 -0.000018554 14 1 -0.000014553 0.000005128 0.000013184 15 1 -0.000056651 -0.000002894 0.000023728 16 6 0.000041289 0.000039534 -0.000006901 ------------------------------------------------------------------- Cartesian Forces: Max 0.012154760 RMS 0.003213503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002558457 RMS 0.000453042 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 --- -0.02336 0.00461 0.01789 0.01863 0.02071 Eigenvalues --- 0.02532 0.03353 0.03811 0.03855 0.03924 Eigenvalues --- 0.04146 0.04218 0.04427 0.04916 0.04926 Eigenvalues --- 0.05008 0.05102 0.05634 0.05880 0.06217 Eigenvalues --- 0.06554 0.06589 0.06715 0.09488 0.09891 Eigenvalues --- 0.10297 0.10380 0.12338 0.25350 0.25505 Eigenvalues --- 0.25712 0.26695 0.27759 0.28250 0.28772 Eigenvalues --- 0.28841 0.32122 0.32778 0.33020 0.33564 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R14 R4 R15 R20 R6 1 0.31433 -0.30926 0.23879 0.23801 -0.23585 R8 R16 R18 R5 R9 1 -0.23510 0.16512 0.16215 -0.16196 -0.15908 RFO step: Lambda0=3.769700924D-05 Lambda=-4.82603193D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.00852950 RMS(Int)= 0.00011108 Iteration 2 RMS(Cart)= 0.00007646 RMS(Int)= 0.00007617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00049 0.00000 0.00064 0.00058 2.03063 R2 2.02740 0.00034 0.00000 0.00084 0.00087 2.02827 R3 2.60694 0.00056 0.00000 0.00440 0.00428 2.61122 R4 4.15739 -0.00198 0.00000 -0.10830 -0.10832 4.04908 R5 4.74251 -0.00096 0.00000 -0.06295 -0.06297 4.67954 R6 4.90473 -0.00115 0.00000 -0.07874 -0.07870 4.82603 R7 5.26305 -0.00119 0.00000 -0.07265 -0.07261 5.19044 R8 4.90575 -0.00115 0.00000 -0.07869 -0.07865 4.82710 R9 4.74125 -0.00093 0.00000 -0.06174 -0.06173 4.67952 R10 5.36721 -0.00052 0.00000 -0.03424 -0.03424 5.33297 R11 2.02778 0.00042 0.00000 0.00087 0.00088 2.02866 R12 2.03019 0.00065 0.00000 0.00064 0.00059 2.03078 R13 2.61427 0.00067 0.00000 0.00146 0.00135 2.61562 R14 4.13898 -0.00257 0.00000 -0.09528 -0.09528 4.04370 R15 4.89586 -0.00153 0.00000 -0.06855 -0.06853 4.82733 R16 4.74331 -0.00129 0.00000 -0.05652 -0.05653 4.68677 R17 5.25593 -0.00142 0.00000 -0.06744 -0.06739 5.18854 R18 4.74168 -0.00125 0.00000 -0.05537 -0.05536 4.68631 R19 5.37381 -0.00057 0.00000 -0.03427 -0.03426 5.33955 R20 4.89670 -0.00152 0.00000 -0.06849 -0.06847 4.82823 R21 2.03333 0.00000 0.00000 -0.00118 -0.00118 2.03215 R22 5.25689 -0.00145 0.00000 -0.06793 -0.06788 5.18902 R23 5.37651 -0.00059 0.00000 -0.03526 -0.03525 5.34127 R24 5.26373 -0.00121 0.00000 -0.07316 -0.07312 5.19061 R25 5.36923 -0.00053 0.00000 -0.03522 -0.03522 5.33401 R26 2.03019 0.00066 0.00000 0.00067 0.00064 2.03082 R27 2.02778 0.00042 0.00000 0.00084 0.00084 2.02863 R28 2.61423 0.00065 0.00000 0.00147 0.00134 2.61558 R29 2.02739 0.00034 0.00000 0.00082 0.00084 2.02823 R30 2.03004 0.00050 0.00000 0.00068 0.00063 2.03067 R31 2.60691 0.00054 0.00000 0.00439 0.00426 2.61117 R32 2.03334 0.00000 0.00000 -0.00130 -0.00130 2.03205 A1 2.00744 -0.00008 0.00000 -0.00675 -0.00717 2.00027 A2 2.09585 -0.00015 0.00000 -0.00863 -0.00880 2.08705 A3 1.48165 0.00009 0.00000 0.00495 0.00494 1.48659 A4 1.50941 0.00014 0.00000 0.00946 0.00945 1.51885 A5 2.23887 0.00046 0.00000 0.01935 0.01945 2.25832 A6 2.09166 -0.00007 0.00000 -0.00257 -0.00291 2.08875 A7 2.07200 0.00055 0.00000 0.02541 0.02544 2.09744 A8 1.40442 0.00025 0.00000 0.01319 0.01316 1.41758 A9 2.15962 0.00028 0.00000 0.01561 0.01568 2.17530 A10 1.43987 -0.00003 0.00000 0.00383 0.00380 1.44367 A11 0.72457 0.00029 0.00000 0.00974 0.00977 0.73434 A12 0.82087 0.00036 0.00000 0.01266 0.01274 0.83361 A13 0.81170 0.00035 0.00000 0.01159 0.01169 0.82339 A14 2.00581 -0.00011 0.00000 -0.00617 -0.00647 1.99933 A15 2.08852 -0.00010 0.00000 -0.00218 -0.00242 2.08609 A16 1.41369 0.00029 0.00000 0.01106 0.01104 1.42473 A17 2.08139 0.00069 0.00000 0.02189 0.02191 2.10331 A18 2.09336 -0.00021 0.00000 -0.00753 -0.00763 2.08573 A19 1.51316 0.00016 0.00000 0.00882 0.00880 1.52197 A20 1.48665 0.00009 0.00000 0.00464 0.00463 1.49128 A21 2.24556 0.00055 0.00000 0.01745 0.01751 2.26307 A22 2.16242 0.00044 0.00000 0.01259 0.01265 2.17508 A23 1.44141 0.00003 0.00000 0.00233 0.00231 1.44372 A24 0.72499 0.00039 0.00000 0.00857 0.00859 0.73358 A25 0.81386 0.00044 0.00000 0.01012 0.01020 0.82406 A26 0.82233 0.00044 0.00000 0.01120 0.01126 0.83359 A27 2.12835 -0.00013 0.00000 -0.00489 -0.00503 2.12332 A28 2.06192 0.00002 0.00000 -0.00022 -0.00024 2.06167 A29 1.70327 0.00006 0.00000 -0.00449 -0.00447 1.69880 A30 1.89202 0.00010 0.00000 -0.00463 -0.00466 1.88736 A31 2.06048 0.00002 0.00000 0.00027 0.00025 2.06073 A32 1.69858 -0.00006 0.00000 -0.00165 -0.00162 1.69696 A33 1.88890 -0.00004 0.00000 -0.00171 -0.00175 1.88715 A34 1.89740 0.00006 0.00000 0.00129 0.00129 1.89869 A35 1.51448 -0.00009 0.00000 -0.00223 -0.00222 1.51226 A36 1.89895 0.00006 0.00000 0.00101 0.00101 1.89996 A37 1.51587 -0.00006 0.00000 -0.00268 -0.00266 1.51321 A38 0.89773 0.00042 0.00000 0.01269 0.01278 0.91051 A39 1.00315 0.00042 0.00000 0.01224 0.01227 1.01542 A40 1.00176 0.00042 0.00000 0.01243 0.01248 1.01424 A41 0.93021 0.00035 0.00000 0.01005 0.01005 0.94026 A42 0.72501 0.00039 0.00000 0.00866 0.00868 0.73369 A43 0.82235 0.00043 0.00000 0.01098 0.01103 0.83338 A44 1.48601 0.00010 0.00000 0.00497 0.00496 1.49097 A45 2.08251 0.00066 0.00000 0.02114 0.02114 2.10364 A46 0.81371 0.00044 0.00000 0.01013 0.01021 0.82393 A47 1.51276 0.00015 0.00000 0.00879 0.00876 1.52152 A48 1.41468 0.00025 0.00000 0.01018 0.01014 1.42482 A49 2.16185 0.00046 0.00000 0.01280 0.01287 2.17472 A50 2.24491 0.00055 0.00000 0.01747 0.01753 2.26244 A51 1.44107 0.00005 0.00000 0.00251 0.00249 1.44355 A52 2.00587 -0.00017 0.00000 -0.00687 -0.00717 1.99870 A53 2.09337 -0.00023 0.00000 -0.00744 -0.00755 2.08582 A54 2.08847 -0.00003 0.00000 -0.00137 -0.00159 2.08689 A55 0.72454 0.00030 0.00000 0.00984 0.00987 0.73441 A56 0.81157 0.00036 0.00000 0.01161 0.01171 0.82328 A57 1.40523 0.00021 0.00000 0.01225 0.01219 1.41742 A58 1.50892 0.00014 0.00000 0.00943 0.00941 1.51833 A59 2.15917 0.00030 0.00000 0.01583 0.01591 2.17507 A60 0.82089 0.00035 0.00000 0.01242 0.01249 0.83338 A61 2.07286 0.00053 0.00000 0.02462 0.02462 2.09748 A62 1.48094 0.00010 0.00000 0.00532 0.00531 1.48626 A63 2.23818 0.00047 0.00000 0.01938 0.01948 2.25765 A64 1.43963 -0.00002 0.00000 0.00402 0.00399 1.44362 A65 2.00756 -0.00013 0.00000 -0.00754 -0.00796 1.99961 A66 2.09164 -0.00001 0.00000 -0.00166 -0.00197 2.08967 A67 2.09586 -0.00017 0.00000 -0.00855 -0.00873 2.08712 A68 0.89788 0.00043 0.00000 0.01261 0.01270 0.91059 A69 1.00212 0.00041 0.00000 0.01198 0.01201 1.01414 A70 1.69897 -0.00007 0.00000 -0.00184 -0.00182 1.69716 A71 1.89769 0.00007 0.00000 0.00120 0.00119 1.89888 A72 1.00349 0.00041 0.00000 0.01175 0.01177 1.01525 A73 0.93068 0.00031 0.00000 0.00916 0.00914 0.93981 A74 1.88955 -0.00007 0.00000 -0.00235 -0.00240 1.88715 A75 1.51449 -0.00005 0.00000 -0.00245 -0.00242 1.51207 A76 1.70356 0.00005 0.00000 -0.00470 -0.00468 1.69889 A77 1.89622 0.00007 0.00000 0.00147 0.00146 1.89768 A78 1.89261 0.00007 0.00000 -0.00524 -0.00529 1.88732 A79 1.51312 -0.00008 0.00000 -0.00200 -0.00198 1.51114 A80 2.12838 -0.00016 0.00000 -0.00489 -0.00505 2.12334 A81 2.06043 0.00003 0.00000 0.00023 0.00021 2.06064 A82 2.06177 0.00003 0.00000 -0.00025 -0.00027 2.06149 D1 3.11392 0.00003 0.00000 0.00398 0.00394 3.11786 D2 0.24860 0.00039 0.00000 0.02407 0.02400 0.27260 D3 2.27312 0.00050 0.00000 0.02256 0.02251 2.29564 D4 1.93031 0.00035 0.00000 0.01863 0.01857 1.94888 D5 -0.48824 -0.00076 0.00000 -0.04190 -0.04185 -0.53009 D6 2.92962 -0.00040 0.00000 -0.02181 -0.02178 2.90784 D7 -1.32904 -0.00028 0.00000 -0.02331 -0.02327 -1.35231 D8 -1.67185 -0.00044 0.00000 -0.02724 -0.02721 -1.69906 D9 1.23673 -0.00028 0.00000 -0.01493 -0.01489 1.22184 D10 -1.62859 0.00008 0.00000 0.00515 0.00518 -1.62341 D11 0.39593 0.00020 0.00000 0.00365 0.00369 0.39962 D12 0.05312 0.00004 0.00000 -0.00028 -0.00025 0.05287 D13 0.84103 -0.00046 0.00000 -0.01895 -0.01895 0.82208 D14 -2.02429 -0.00010 0.00000 0.00113 0.00112 -2.02317 D15 0.00024 0.00002 0.00000 -0.00037 -0.00037 -0.00014 D16 -0.34258 -0.00014 0.00000 -0.00430 -0.00431 -0.34689 D17 -2.55540 0.00013 0.00000 0.00600 0.00607 -2.54932 D18 -3.01067 0.00008 0.00000 0.00533 0.00540 -3.00527 D19 -2.14188 0.00003 0.00000 0.00211 0.00214 -2.13974 D20 1.99483 0.00001 0.00000 0.00231 0.00235 1.99718 D21 -0.41399 0.00006 0.00000 0.00464 0.00469 -0.40931 D22 -0.86926 0.00001 0.00000 0.00397 0.00401 -0.86525 D23 -0.00047 -0.00004 0.00000 0.00075 0.00075 0.00028 D24 -2.14695 -0.00006 0.00000 0.00095 0.00096 -2.14599 D25 -2.08201 0.00008 0.00000 0.00043 0.00045 -2.08157 D26 -2.53728 0.00002 0.00000 -0.00024 -0.00023 -2.53751 D27 -1.66849 -0.00002 0.00000 -0.00346 -0.00349 -1.67198 D28 2.46821 -0.00005 0.00000 -0.00326 -0.00328 2.46494 D29 -3.09793 0.00002 0.00000 -0.00117 -0.00115 -3.09908 D30 2.72998 -0.00004 0.00000 -0.00184 -0.00182 2.72816 D31 -2.68441 -0.00008 0.00000 -0.00506 -0.00509 -2.68950 D32 1.45229 -0.00011 0.00000 -0.00486 -0.00488 1.44742 D33 -2.01706 -0.00006 0.00000 -0.00008 -0.00015 -2.01721 D34 0.49665 0.00085 0.00000 0.03876 0.03872 0.53537 D35 -2.92100 0.00049 0.00000 0.01862 0.01859 -2.90241 D36 1.33947 0.00046 0.00000 0.01837 0.01833 1.35780 D37 1.68116 0.00058 0.00000 0.02271 0.02268 1.70384 D38 -3.12341 -0.00019 0.00000 -0.00012 -0.00010 -3.12351 D39 -0.25788 -0.00055 0.00000 -0.02026 -0.02023 -0.27810 D40 -2.28059 -0.00058 0.00000 -0.02051 -0.02048 -2.30107 D41 -1.93890 -0.00046 0.00000 -0.01617 -0.01613 -1.95503 D42 -1.24066 0.00022 0.00000 0.01639 0.01636 -1.22431 D43 1.62487 -0.00014 0.00000 -0.00375 -0.00377 1.62110 D44 -0.39784 -0.00017 0.00000 -0.00400 -0.00403 -0.40187 D45 -0.05615 -0.00005 0.00000 0.00034 0.00032 -0.05583 D46 -0.84232 0.00042 0.00000 0.01987 0.01985 -0.82247 D47 2.02322 0.00006 0.00000 -0.00027 -0.00028 2.02294 D48 0.00050 0.00002 0.00000 -0.00052 -0.00053 -0.00003 D49 0.34219 0.00015 0.00000 0.00382 0.00382 0.34601 D50 2.55446 -0.00015 0.00000 -0.00576 -0.00583 2.54863 D51 3.00909 -0.00012 0.00000 -0.00473 -0.00480 3.00430 D52 2.14078 -0.00011 0.00000 -0.00064 -0.00066 2.14012 D53 -1.99274 -0.00002 0.00000 -0.00267 -0.00270 -1.99544 D54 0.41267 -0.00009 0.00000 -0.00404 -0.00410 0.40858 D55 0.86731 -0.00006 0.00000 -0.00301 -0.00307 0.86424 D56 -0.00101 -0.00005 0.00000 0.00108 0.00107 0.00006 D57 2.14866 0.00004 0.00000 -0.00096 -0.00097 2.14769 D58 3.09544 0.00003 0.00000 0.00078 0.00076 3.09620 D59 -2.73311 0.00005 0.00000 0.00181 0.00178 -2.73133 D60 2.68176 0.00007 0.00000 0.00590 0.00592 2.68768 D61 -1.45176 0.00016 0.00000 0.00386 0.00388 -1.44788 D62 2.08080 -0.00008 0.00000 -0.00067 -0.00069 2.08010 D63 2.53543 -0.00006 0.00000 0.00036 0.00033 2.53577 D64 1.66712 -0.00004 0.00000 0.00445 0.00447 1.67159 D65 -2.46640 0.00005 0.00000 0.00242 0.00243 -2.46397 D66 2.01995 0.00009 0.00000 -0.00050 -0.00045 2.01950 D67 1.66721 -0.00005 0.00000 0.00399 0.00402 1.67123 D68 2.68196 0.00007 0.00000 0.00567 0.00570 2.68766 D69 2.14080 -0.00011 0.00000 -0.00072 -0.00073 2.14006 D70 -0.00047 -0.00004 0.00000 0.00075 0.00075 0.00028 D71 -2.46583 0.00003 0.00000 0.00202 0.00204 -2.46380 D72 -1.45109 0.00015 0.00000 0.00370 0.00372 -1.44737 D73 -1.99225 -0.00003 0.00000 -0.00269 -0.00271 -1.99496 D74 2.14967 0.00004 0.00000 -0.00121 -0.00123 2.14844 D75 2.08066 -0.00009 0.00000 -0.00099 -0.00101 2.07965 D76 3.09541 0.00003 0.00000 0.00069 0.00067 3.09608 D77 2.55425 -0.00015 0.00000 -0.00570 -0.00576 2.54849 D78 0.41298 -0.00008 0.00000 -0.00423 -0.00428 0.40870 D79 2.53530 -0.00007 0.00000 -0.00013 -0.00016 2.53514 D80 -2.73314 0.00005 0.00000 0.00155 0.00152 -2.73162 D81 3.00888 -0.00013 0.00000 -0.00484 -0.00491 3.00397 D82 0.86761 -0.00006 0.00000 -0.00337 -0.00343 0.86418 D83 0.94219 -0.00037 0.00000 -0.00999 -0.01015 0.93205 D84 -2.68463 -0.00009 0.00000 -0.00483 -0.00486 -2.68949 D85 -1.66870 -0.00002 0.00000 -0.00297 -0.00300 -1.67170 D86 -2.14196 0.00003 0.00000 0.00219 0.00221 -2.13975 D87 -0.00100 -0.00005 0.00000 0.00107 0.00107 0.00006 D88 1.45174 -0.00010 0.00000 -0.00471 -0.00473 1.44702 D89 2.46768 -0.00003 0.00000 -0.00285 -0.00286 2.46481 D90 1.99442 0.00001 0.00000 0.00231 0.00235 1.99676 D91 -2.14781 -0.00007 0.00000 0.00119 0.00120 -2.14661 D92 -3.09792 0.00002 0.00000 -0.00108 -0.00106 -3.09898 D93 -2.08199 0.00009 0.00000 0.00078 0.00080 -2.08119 D94 -2.55525 0.00013 0.00000 0.00594 0.00601 -2.54924 D95 -0.41429 0.00006 0.00000 0.00482 0.00486 -0.40943 D96 2.73003 -0.00003 0.00000 -0.00160 -0.00158 2.72845 D97 -2.53722 0.00004 0.00000 0.00026 0.00028 -2.53694 D98 -3.01048 0.00009 0.00000 0.00542 0.00549 -3.00499 D99 -0.86952 0.00001 0.00000 0.00431 0.00435 -0.86517 D100 -0.94912 0.00028 0.00000 0.01211 0.01231 -0.93681 D101 -0.39817 -0.00019 0.00000 -0.00383 -0.00386 -0.40203 D102 -0.05645 -0.00006 0.00000 0.00068 0.00066 -0.05579 D103 -1.24155 0.00021 0.00000 0.01692 0.01688 -1.22466 D104 1.62328 -0.00015 0.00000 -0.00351 -0.00353 1.61974 D105 0.00023 0.00002 0.00000 -0.00037 -0.00037 -0.00014 D106 0.34196 0.00015 0.00000 0.00414 0.00414 0.34610 D107 -0.84314 0.00042 0.00000 0.02038 0.02036 -0.82278 D108 2.02168 0.00007 0.00000 -0.00005 -0.00005 2.02163 D109 -2.27987 -0.00059 0.00000 -0.02052 -0.02049 -2.30036 D110 -1.93814 -0.00046 0.00000 -0.01601 -0.01597 -1.95412 D111 -3.12324 -0.00019 0.00000 0.00023 0.00025 -3.12299 D112 -0.25842 -0.00055 0.00000 -0.02020 -0.02017 -0.27859 D113 1.34010 0.00045 0.00000 0.01810 0.01807 1.35817 D114 1.68182 0.00058 0.00000 0.02261 0.02259 1.70441 D115 0.49672 0.00085 0.00000 0.03885 0.03881 0.53553 D116 -2.92164 0.00050 0.00000 0.01842 0.01839 -2.90325 D117 0.39628 0.00022 0.00000 0.00348 0.00353 0.39981 D118 0.05342 0.00005 0.00000 -0.00059 -0.00056 0.05286 D119 1.23768 -0.00027 0.00000 -0.01545 -0.01540 1.22228 D120 -1.62694 0.00009 0.00000 0.00492 0.00496 -1.62199 D121 0.00050 0.00002 0.00000 -0.00053 -0.00053 -0.00003 D122 -0.34236 -0.00014 0.00000 -0.00460 -0.00462 -0.34698 D123 0.84190 -0.00046 0.00000 -0.01946 -0.01946 0.82244 D124 -2.02272 -0.00011 0.00000 0.00091 0.00090 -2.02183 D125 -1.32947 -0.00027 0.00000 -0.02303 -0.02300 -1.35247 D126 -1.67234 -0.00044 0.00000 -0.02711 -0.02709 -1.69942 D127 -0.48808 -0.00076 0.00000 -0.04197 -0.04193 -0.53000 D128 2.93049 -0.00040 0.00000 -0.02159 -0.02157 2.90891 D129 2.27240 0.00051 0.00000 0.02259 0.02254 2.29493 D130 1.92953 0.00035 0.00000 0.01851 0.01845 1.94798 D131 3.11379 0.00003 0.00000 0.00365 0.00361 3.11740 D132 0.24917 0.00038 0.00000 0.02403 0.02396 0.27314 Item Value Threshold Converged? Maximum Force 0.002570 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.054052 0.001800 NO RMS Displacement 0.008526 0.001200 NO Predicted change in Energy=-1.973176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042075 1.206965 -0.249414 2 1 0 1.341941 2.125218 0.221303 3 1 0 0.881880 1.279068 -1.308254 4 6 0 1.039675 -1.208146 -0.250669 5 1 0 0.884756 -1.278209 -1.310640 6 1 0 1.343309 -2.126348 0.217913 7 1 0 1.789211 -0.000842 1.315742 8 6 0 1.424886 0.000071 0.303973 9 6 0 -1.040582 -1.207676 0.250756 10 1 0 -1.344113 -2.125766 -0.218164 11 1 0 -0.886002 -1.278712 1.310693 12 6 0 -1.041698 1.207402 0.249546 13 1 0 -0.881518 1.280341 1.308307 14 1 0 -1.340541 2.125872 -0.221450 15 1 0 -1.788022 0.000091 -1.316138 16 6 0 -1.424951 0.000743 -0.303974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074562 0.000000 3 H 1.073315 1.807532 0.000000 4 C 2.415112 3.380154 2.707327 0.000000 5 H 2.706851 3.760211 2.557280 1.073521 0.000000 6 H 3.379365 4.251567 3.760180 1.074642 1.807231 7 H 2.113462 2.432690 3.057249 2.114954 3.057383 8 C 1.381800 2.128371 2.128371 1.384125 2.129018 9 C 3.227711 4.097007 3.508599 2.139836 2.479891 10 H 4.099020 5.047661 4.211441 2.554512 2.622921 11 H 3.511410 4.211561 4.065284 2.480134 3.163380 12 C 2.142678 2.554392 2.476294 3.227569 3.510508 13 H 2.476305 2.615180 3.155308 3.509125 4.065069 14 H 2.553826 2.718775 2.614838 4.096579 4.210231 15 H 3.256362 4.083695 2.960443 3.254372 2.962739 16 C 2.746664 3.527748 2.822086 2.745658 2.825570 6 7 8 9 10 6 H 0.000000 7 H 2.433481 0.000000 8 C 2.129723 1.075366 0.000000 9 C 2.554990 3.255514 2.745909 0.000000 10 H 2.722573 4.084837 3.529754 1.074666 0.000000 11 H 2.623448 2.964750 2.826477 1.073502 1.806868 12 C 4.099164 3.257403 2.746752 2.415079 3.379381 13 H 4.212404 2.962141 2.822637 2.708125 3.761073 14 H 5.047520 4.084264 3.527418 3.380162 4.251641 15 H 4.084151 4.441102 3.598269 2.114835 2.433489 16 C 3.529893 3.599211 2.913961 1.384103 2.129774 11 12 13 14 15 11 H 0.000000 12 C 2.707590 0.000000 13 H 2.559059 1.073291 0.000000 14 H 3.761019 1.074584 1.807147 0.000000 15 H 3.057650 2.113283 3.057532 2.432597 0.000000 16 C 2.129465 1.381772 2.128882 2.128405 1.075313 16 16 C 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 1.041262 -1.206945 0.253456 2 1 0 1.343022 -2.125175 -0.216094 3 1 0 0.876985 -1.279057 1.311670 4 6 0 1.038656 1.208166 0.254693 5 1 0 0.879637 1.278220 1.314057 6 1 0 1.344021 2.126391 -0.212716 7 1 0 1.794339 0.000919 -1.308806 8 6 0 1.426107 -0.000021 -0.298452 9 6 0 -1.039648 1.207520 -0.254766 10 1 0 -1.345066 2.125586 0.212975 11 1 0 -0.880980 1.278565 -1.314098 12 6 0 -1.040567 -1.207558 -0.253550 13 1 0 -0.876292 -1.280488 -1.311684 14 1 0 -1.341151 -2.126051 0.216292 15 1 0 -1.793036 -0.000303 1.309234 16 6 0 -1.426057 -0.000929 0.298480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687715 3.7877311 2.3791537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0935085485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617324332 A.U. after 11 cycles Convg = 0.3288D-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 -0.006934322 0.000480863 0.001883617 2 1 -0.000356605 0.000340740 0.000099993 3 1 -0.000337274 -0.000220727 0.000084813 4 6 -0.008182896 -0.000134266 0.002367263 5 1 -0.000522360 0.000159219 0.000172719 6 1 -0.000442527 -0.000312353 0.000137181 7 1 0.000146140 0.000017043 0.000411654 8 6 0.000765233 -0.000337431 -0.000365550 9 6 0.008216054 -0.000277732 -0.002406675 10 1 0.000420459 -0.000283558 -0.000165611 11 1 0.000517022 0.000256250 -0.000152611 12 6 0.006977870 0.000645455 -0.001930005 13 1 0.000313152 -0.000326979 -0.000058942 14 1 0.000329835 0.000312882 -0.000127851 15 1 -0.000206624 0.000011981 -0.000427996 16 6 -0.000703158 -0.000331389 0.000478000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008216054 RMS 0.002304295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001836278 RMS 0.000351789 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 --- -0.02333 0.00554 0.01775 0.01871 0.02060 Eigenvalues --- 0.02488 0.03322 0.03785 0.03819 0.03958 Eigenvalues --- 0.04167 0.04200 0.04439 0.04932 0.04942 Eigenvalues --- 0.04963 0.05139 0.05668 0.05910 0.06190 Eigenvalues --- 0.06626 0.06650 0.06736 0.09521 0.09964 Eigenvalues --- 0.10328 0.10430 0.12456 0.25127 0.25311 Eigenvalues --- 0.25452 0.26553 0.27490 0.27998 0.28502 Eigenvalues --- 0.28627 0.31987 0.32628 0.32847 0.33417 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R14 R4 R15 R6 R20 1 -0.31300 0.31157 -0.23707 0.23698 -0.23624 R8 R16 R5 R9 R18 1 0.23623 -0.16355 0.16349 0.16059 -0.16057 RFO step: Lambda0=7.567348226D-06 Lambda=-2.86098628D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.00856526 RMS(Int)= 0.00010217 Iteration 2 RMS(Cart)= 0.00007301 RMS(Int)= 0.00006797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00060 0.00000 0.00141 0.00133 2.03196 R2 2.02827 0.00028 0.00000 0.00137 0.00134 2.02961 R3 2.61122 0.00082 0.00000 0.00580 0.00569 2.61692 R4 4.04908 -0.00155 0.00000 -0.10371 -0.10376 3.94532 R5 4.67954 -0.00087 0.00000 -0.06599 -0.06598 4.61356 R6 4.82603 -0.00095 0.00000 -0.07671 -0.07668 4.74935 R7 5.19044 -0.00058 0.00000 -0.06571 -0.06569 5.12476 R8 4.82710 -0.00096 0.00000 -0.07699 -0.07696 4.75014 R9 4.67952 -0.00086 0.00000 -0.06508 -0.06505 4.61447 R10 5.33297 -0.00035 0.00000 -0.03665 -0.03661 5.29636 R11 2.02866 0.00035 0.00000 0.00130 0.00125 2.02991 R12 2.03078 0.00064 0.00000 0.00125 0.00117 2.03195 R13 2.61562 0.00068 0.00000 0.00364 0.00353 2.61915 R14 4.04370 -0.00184 0.00000 -0.09734 -0.09737 3.94633 R15 4.82733 -0.00116 0.00000 -0.07225 -0.07222 4.75510 R16 4.68677 -0.00110 0.00000 -0.06494 -0.06492 4.62185 R17 5.18854 -0.00078 0.00000 -0.06336 -0.06333 5.12521 R18 4.68631 -0.00108 0.00000 -0.06396 -0.06393 4.62238 R19 5.33955 -0.00046 0.00000 -0.03844 -0.03840 5.30116 R20 4.82823 -0.00117 0.00000 -0.07246 -0.07243 4.75580 R21 2.03215 0.00044 0.00000 0.00069 0.00069 2.03283 R22 5.18902 -0.00078 0.00000 -0.06382 -0.06379 5.12522 R23 5.34127 -0.00049 0.00000 -0.03987 -0.03982 5.30144 R24 5.19061 -0.00058 0.00000 -0.06609 -0.06607 5.12454 R25 5.33401 -0.00038 0.00000 -0.03797 -0.03793 5.29608 R26 2.03082 0.00063 0.00000 0.00124 0.00117 2.03200 R27 2.02863 0.00034 0.00000 0.00131 0.00125 2.02988 R28 2.61558 0.00068 0.00000 0.00364 0.00352 2.61910 R29 2.02823 0.00027 0.00000 0.00139 0.00135 2.02957 R30 2.03067 0.00059 0.00000 0.00140 0.00133 2.03200 R31 2.61117 0.00082 0.00000 0.00580 0.00569 2.61686 R32 2.03205 0.00047 0.00000 0.00073 0.00073 2.03277 A1 2.00027 0.00003 0.00000 -0.00595 -0.00625 1.99402 A2 2.08705 -0.00002 0.00000 -0.00591 -0.00608 2.08098 A3 1.48659 0.00004 0.00000 0.00485 0.00482 1.49141 A4 1.51885 -0.00007 0.00000 0.00610 0.00607 1.52492 A5 2.25832 0.00030 0.00000 0.01726 0.01734 2.27566 A6 2.08875 -0.00021 0.00000 -0.00551 -0.00576 2.08299 A7 2.09744 0.00039 0.00000 0.02204 0.02212 2.11956 A8 1.41758 0.00015 0.00000 0.01054 0.01052 1.42810 A9 2.17530 0.00033 0.00000 0.01686 0.01695 2.19225 A10 1.44367 -0.00004 0.00000 0.00428 0.00425 1.44792 A11 0.73434 0.00032 0.00000 0.01070 0.01076 0.74510 A12 0.83361 0.00028 0.00000 0.01187 0.01195 0.84557 A13 0.82339 0.00039 0.00000 0.01217 0.01227 0.83566 A14 1.99933 -0.00002 0.00000 -0.00569 -0.00592 1.99341 A15 2.08609 -0.00015 0.00000 -0.00470 -0.00489 2.08120 A16 1.42473 0.00010 0.00000 0.00838 0.00835 1.43308 A17 2.10331 0.00042 0.00000 0.01939 0.01946 2.12276 A18 2.08573 -0.00008 0.00000 -0.00529 -0.00542 2.08031 A19 1.52197 -0.00005 0.00000 0.00558 0.00554 1.52751 A20 1.49128 0.00001 0.00000 0.00428 0.00424 1.49552 A21 2.26307 0.00030 0.00000 0.01598 0.01604 2.27911 A22 2.17508 0.00043 0.00000 0.01547 0.01556 2.19063 A23 1.44372 0.00005 0.00000 0.00372 0.00370 1.44742 A24 0.73358 0.00037 0.00000 0.01021 0.01028 0.74386 A25 0.82406 0.00039 0.00000 0.01132 0.01141 0.83547 A26 0.83359 0.00032 0.00000 0.01129 0.01137 0.84497 A27 2.12332 -0.00010 0.00000 -0.00485 -0.00504 2.11828 A28 2.06167 -0.00001 0.00000 -0.00070 -0.00073 2.06095 A29 1.69880 0.00001 0.00000 -0.00473 -0.00471 1.69409 A30 1.88736 0.00000 0.00000 -0.00543 -0.00545 1.88191 A31 2.06073 0.00001 0.00000 -0.00031 -0.00034 2.06039 A32 1.69696 -0.00003 0.00000 -0.00325 -0.00322 1.69374 A33 1.88715 -0.00007 0.00000 -0.00421 -0.00425 1.88290 A34 1.89869 0.00007 0.00000 0.00178 0.00177 1.90047 A35 1.51226 -0.00004 0.00000 -0.00193 -0.00192 1.51034 A36 1.89996 0.00005 0.00000 0.00152 0.00152 1.90148 A37 1.51321 -0.00003 0.00000 -0.00217 -0.00216 1.51105 A38 0.91051 0.00038 0.00000 0.01274 0.01281 0.92333 A39 1.01542 0.00033 0.00000 0.01180 0.01182 1.02724 A40 1.01424 0.00035 0.00000 0.01217 0.01222 1.02645 A41 0.94026 0.00025 0.00000 0.00911 0.00911 0.94937 A42 0.73369 0.00036 0.00000 0.01017 0.01023 0.74392 A43 0.83338 0.00032 0.00000 0.01124 0.01132 0.84470 A44 1.49097 0.00001 0.00000 0.00452 0.00449 1.49545 A45 2.10364 0.00041 0.00000 0.01871 0.01876 2.12240 A46 0.82393 0.00039 0.00000 0.01137 0.01147 0.83539 A47 1.52152 -0.00005 0.00000 0.00568 0.00564 1.52716 A48 1.42482 0.00010 0.00000 0.00779 0.00774 1.43257 A49 2.17472 0.00044 0.00000 0.01572 0.01581 2.19053 A50 2.26244 0.00031 0.00000 0.01618 0.01624 2.27868 A51 1.44355 0.00006 0.00000 0.00389 0.00387 1.44742 A52 1.99870 0.00000 0.00000 -0.00571 -0.00595 1.99275 A53 2.08582 -0.00009 0.00000 -0.00527 -0.00541 2.08040 A54 2.08689 -0.00016 0.00000 -0.00459 -0.00475 2.08214 A55 0.73441 0.00032 0.00000 0.01066 0.01072 0.74513 A56 0.82328 0.00039 0.00000 0.01222 0.01232 0.83560 A57 1.41742 0.00015 0.00000 0.00999 0.00995 1.42737 A58 1.51833 -0.00006 0.00000 0.00624 0.00620 1.52453 A59 2.17507 0.00034 0.00000 0.01708 0.01717 2.19225 A60 0.83338 0.00029 0.00000 0.01183 0.01190 0.84528 A61 2.09748 0.00039 0.00000 0.02140 0.02146 2.11894 A62 1.48626 0.00004 0.00000 0.00511 0.00509 1.49135 A63 2.25765 0.00031 0.00000 0.01749 0.01757 2.27522 A64 1.44362 -0.00004 0.00000 0.00441 0.00439 1.44801 A65 1.99961 0.00005 0.00000 -0.00595 -0.00627 1.99334 A66 2.08967 -0.00023 0.00000 -0.00544 -0.00566 2.08402 A67 2.08712 -0.00003 0.00000 -0.00587 -0.00605 2.08107 A68 0.91059 0.00038 0.00000 0.01262 0.01269 0.92328 A69 1.01414 0.00035 0.00000 0.01185 0.01189 1.02603 A70 1.69716 -0.00003 0.00000 -0.00343 -0.00341 1.69375 A71 1.89888 0.00006 0.00000 0.00178 0.00178 1.90066 A72 1.01525 0.00034 0.00000 0.01149 0.01151 1.02676 A73 0.93981 0.00026 0.00000 0.00864 0.00862 0.94844 A74 1.88715 -0.00007 0.00000 -0.00466 -0.00471 1.88244 A75 1.51207 -0.00002 0.00000 -0.00183 -0.00181 1.51025 A76 1.69889 0.00001 0.00000 -0.00489 -0.00487 1.69402 A77 1.89768 0.00008 0.00000 0.00202 0.00201 1.89969 A78 1.88732 0.00000 0.00000 -0.00586 -0.00589 1.88142 A79 1.51114 -0.00003 0.00000 -0.00160 -0.00159 1.50955 A80 2.12334 -0.00010 0.00000 -0.00468 -0.00488 2.11845 A81 2.06064 0.00001 0.00000 -0.00045 -0.00047 2.06017 A82 2.06149 -0.00001 0.00000 -0.00081 -0.00083 2.06066 D1 3.11786 -0.00012 0.00000 -0.00002 -0.00002 3.11783 D2 0.27260 0.00025 0.00000 0.02261 0.02258 0.29518 D3 2.29564 0.00033 0.00000 0.02136 0.02134 2.31697 D4 1.94888 0.00020 0.00000 0.01693 0.01690 1.96578 D5 -0.53009 -0.00055 0.00000 -0.03987 -0.03979 -0.56988 D6 2.90784 -0.00018 0.00000 -0.01724 -0.01718 2.89066 D7 -1.35231 -0.00010 0.00000 -0.01849 -0.01843 -1.37073 D8 -1.69906 -0.00023 0.00000 -0.02292 -0.02287 -1.72193 D9 1.22184 -0.00028 0.00000 -0.01760 -0.01756 1.20428 D10 -1.62341 0.00009 0.00000 0.00504 0.00504 -1.61837 D11 0.39962 0.00017 0.00000 0.00378 0.00380 0.40342 D12 0.05287 0.00004 0.00000 -0.00065 -0.00064 0.05223 D13 0.82208 -0.00045 0.00000 -0.02148 -0.02146 0.80062 D14 -2.02317 -0.00008 0.00000 0.00116 0.00114 -2.02203 D15 -0.00014 0.00000 0.00000 -0.00010 -0.00010 -0.00024 D16 -0.34689 -0.00013 0.00000 -0.00453 -0.00454 -0.35143 D17 -2.54932 0.00005 0.00000 0.00339 0.00344 -2.54588 D18 -3.00527 0.00002 0.00000 0.00239 0.00243 -3.00284 D19 -2.13974 -0.00006 0.00000 -0.00212 -0.00213 -2.14187 D20 1.99718 -0.00008 0.00000 -0.00061 -0.00060 1.99657 D21 -0.40931 0.00011 0.00000 0.00571 0.00576 -0.40355 D22 -0.86525 0.00008 0.00000 0.00471 0.00475 -0.86050 D23 0.00028 -0.00001 0.00000 0.00019 0.00019 0.00047 D24 -2.14599 -0.00003 0.00000 0.00171 0.00172 -2.14427 D25 -2.08157 0.00014 0.00000 0.00226 0.00229 -2.07928 D26 -2.53751 0.00011 0.00000 0.00126 0.00128 -2.53623 D27 -1.67198 0.00003 0.00000 -0.00326 -0.00328 -1.67526 D28 2.46494 0.00001 0.00000 -0.00174 -0.00176 2.46318 D29 -3.09908 0.00001 0.00000 -0.00096 -0.00096 -3.10004 D30 2.72816 -0.00002 0.00000 -0.00196 -0.00197 2.72619 D31 -2.68950 -0.00010 0.00000 -0.00647 -0.00653 -2.69603 D32 1.44742 -0.00012 0.00000 -0.00496 -0.00500 1.44241 D33 -2.01721 -0.00015 0.00000 -0.00211 -0.00216 -2.01936 D34 0.53537 0.00059 0.00000 0.03732 0.03725 0.57261 D35 -2.90241 0.00022 0.00000 0.01463 0.01459 -2.88782 D36 1.35780 0.00017 0.00000 0.01505 0.01500 1.37281 D37 1.70384 0.00029 0.00000 0.01976 0.01972 1.72356 D38 -3.12351 0.00005 0.00000 0.00215 0.00214 -3.12137 D39 -0.27810 -0.00032 0.00000 -0.02054 -0.02052 -0.29863 D40 -2.30107 -0.00036 0.00000 -0.02012 -0.02011 -2.32118 D41 -1.95503 -0.00024 0.00000 -0.01541 -0.01539 -1.97043 D42 -1.22431 0.00026 0.00000 0.01838 0.01835 -1.20596 D43 1.62110 -0.00011 0.00000 -0.00431 -0.00431 1.61679 D44 -0.40187 -0.00016 0.00000 -0.00389 -0.00390 -0.40577 D45 -0.05583 -0.00004 0.00000 0.00082 0.00082 -0.05501 D46 -0.82247 0.00042 0.00000 0.02190 0.02188 -0.80059 D47 2.02294 0.00005 0.00000 -0.00078 -0.00078 2.02216 D48 -0.00003 0.00000 0.00000 -0.00036 -0.00037 -0.00040 D49 0.34601 0.00012 0.00000 0.00435 0.00435 0.35036 D50 2.54863 -0.00003 0.00000 -0.00304 -0.00308 2.54555 D51 3.00430 -0.00003 0.00000 -0.00185 -0.00188 3.00241 D52 2.14012 0.00005 0.00000 0.00299 0.00300 2.14312 D53 -1.99544 0.00007 0.00000 0.00045 0.00045 -1.99499 D54 0.40858 -0.00009 0.00000 -0.00531 -0.00537 0.40321 D55 0.86424 -0.00008 0.00000 -0.00411 -0.00417 0.86007 D56 0.00006 -0.00001 0.00000 0.00072 0.00072 0.00078 D57 2.14769 0.00002 0.00000 -0.00182 -0.00184 2.14585 D58 3.09620 0.00005 0.00000 0.00096 0.00097 3.09716 D59 -2.73133 0.00006 0.00000 0.00216 0.00217 -2.72916 D60 2.68768 0.00013 0.00000 0.00700 0.00705 2.69473 D61 -1.44788 0.00016 0.00000 0.00446 0.00450 -1.44338 D62 2.08010 -0.00012 0.00000 -0.00230 -0.00233 2.07777 D63 2.53577 -0.00011 0.00000 -0.00110 -0.00113 2.53464 D64 1.67159 -0.00004 0.00000 0.00374 0.00376 1.67534 D65 -2.46397 -0.00002 0.00000 0.00119 0.00120 -2.46277 D66 2.01950 0.00014 0.00000 0.00159 0.00163 2.02113 D67 1.67123 -0.00004 0.00000 0.00341 0.00343 1.67466 D68 2.68766 0.00013 0.00000 0.00660 0.00665 2.69431 D69 2.14006 0.00003 0.00000 0.00269 0.00271 2.14277 D70 0.00028 -0.00001 0.00000 0.00019 0.00019 0.00047 D71 -2.46380 -0.00002 0.00000 0.00097 0.00098 -2.46282 D72 -1.44737 0.00015 0.00000 0.00416 0.00420 -1.44317 D73 -1.99496 0.00006 0.00000 0.00025 0.00025 -1.99471 D74 2.14844 0.00001 0.00000 -0.00225 -0.00226 2.14617 D75 2.07965 -0.00012 0.00000 -0.00240 -0.00243 2.07722 D76 3.09608 0.00005 0.00000 0.00079 0.00079 3.09687 D77 2.54849 -0.00004 0.00000 -0.00312 -0.00316 2.54533 D78 0.40870 -0.00009 0.00000 -0.00561 -0.00567 0.40303 D79 2.53514 -0.00011 0.00000 -0.00123 -0.00126 2.53387 D80 -2.73162 0.00006 0.00000 0.00196 0.00196 -2.72966 D81 3.00397 -0.00003 0.00000 -0.00195 -0.00199 3.00199 D82 0.86418 -0.00008 0.00000 -0.00445 -0.00450 0.85968 D83 0.93205 -0.00035 0.00000 -0.01135 -0.01149 0.92056 D84 -2.68949 -0.00010 0.00000 -0.00608 -0.00614 -2.69563 D85 -1.67170 0.00002 0.00000 -0.00292 -0.00295 -1.67465 D86 -2.13975 -0.00005 0.00000 -0.00183 -0.00184 -2.14159 D87 0.00006 -0.00001 0.00000 0.00072 0.00072 0.00078 D88 1.44702 -0.00012 0.00000 -0.00471 -0.00475 1.44227 D89 2.46481 0.00000 0.00000 -0.00155 -0.00156 2.46325 D90 1.99676 -0.00007 0.00000 -0.00046 -0.00045 1.99632 D91 -2.14661 -0.00002 0.00000 0.00209 0.00211 -2.14450 D92 -3.09898 0.00001 0.00000 -0.00079 -0.00079 -3.09977 D93 -2.08119 0.00013 0.00000 0.00237 0.00240 -2.07879 D94 -2.54924 0.00006 0.00000 0.00347 0.00351 -2.54573 D95 -0.40943 0.00011 0.00000 0.00602 0.00607 -0.40336 D96 2.72845 -0.00002 0.00000 -0.00176 -0.00177 2.72668 D97 -2.53694 0.00010 0.00000 0.00140 0.00142 -2.53552 D98 -3.00499 0.00003 0.00000 0.00250 0.00253 -3.00246 D99 -0.86517 0.00008 0.00000 0.00505 0.00509 -0.86009 D100 -0.93681 0.00035 0.00000 0.01311 0.01327 -0.92353 D101 -0.40203 -0.00016 0.00000 -0.00361 -0.00362 -0.40565 D102 -0.05579 -0.00004 0.00000 0.00113 0.00113 -0.05466 D103 -1.22466 0.00026 0.00000 0.01902 0.01898 -1.20568 D104 1.61974 -0.00010 0.00000 -0.00389 -0.00390 1.61585 D105 -0.00014 0.00000 0.00000 -0.00010 -0.00010 -0.00024 D106 0.34610 0.00012 0.00000 0.00464 0.00465 0.35075 D107 -0.82278 0.00042 0.00000 0.02253 0.02251 -0.80027 D108 2.02163 0.00006 0.00000 -0.00038 -0.00038 2.02125 D109 -2.30036 -0.00037 0.00000 -0.02021 -0.02019 -2.32055 D110 -1.95412 -0.00025 0.00000 -0.01546 -0.01544 -1.96956 D111 -3.12299 0.00005 0.00000 0.00242 0.00241 -3.12058 D112 -0.27859 -0.00031 0.00000 -0.02049 -0.02047 -0.29906 D113 1.35817 0.00017 0.00000 0.01479 0.01474 1.37291 D114 1.70441 0.00028 0.00000 0.01953 0.01949 1.72390 D115 0.53553 0.00059 0.00000 0.03742 0.03735 0.57288 D116 -2.90325 0.00022 0.00000 0.01451 0.01447 -2.88878 D117 0.39981 0.00018 0.00000 0.00349 0.00351 0.40332 D118 0.05286 0.00004 0.00000 -0.00098 -0.00097 0.05189 D119 1.22228 -0.00028 0.00000 -0.01827 -0.01823 1.20405 D120 -1.62199 0.00008 0.00000 0.00459 0.00460 -1.61739 D121 -0.00003 0.00000 0.00000 -0.00036 -0.00037 -0.00040 D122 -0.34698 -0.00013 0.00000 -0.00483 -0.00484 -0.35183 D123 0.82244 -0.00045 0.00000 -0.02212 -0.02210 0.80033 D124 -2.02183 -0.00009 0.00000 0.00074 0.00073 -2.02110 D125 -1.35247 -0.00009 0.00000 -0.01825 -0.01819 -1.37066 D126 -1.69942 -0.00023 0.00000 -0.02272 -0.02266 -1.72209 D127 -0.53000 -0.00055 0.00000 -0.04001 -0.03992 -0.56993 D128 2.90891 -0.00019 0.00000 -0.01714 -0.01709 2.89182 D129 2.29493 0.00034 0.00000 0.02146 0.02144 2.31638 D130 1.94798 0.00021 0.00000 0.01700 0.01697 1.96495 D131 3.11740 -0.00011 0.00000 -0.00029 -0.00029 3.11711 D132 0.27314 0.00025 0.00000 0.02257 0.02254 0.29567 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.051149 0.001800 NO RMS Displacement 0.008562 0.001200 NO Predicted change in Energy=-1.315864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015008 1.207485 -0.244581 2 1 0 1.325915 2.124433 0.223112 3 1 0 0.870079 1.280876 -1.306250 4 6 0 1.014347 -1.208478 -0.245845 5 1 0 0.872325 -1.279967 -1.308194 6 1 0 1.328092 -2.125477 0.219847 7 1 0 1.777460 -0.000899 1.316165 8 6 0 1.412405 -0.000215 0.304272 9 6 0 -1.015246 -1.208049 0.245868 10 1 0 -1.328995 -2.124893 -0.220182 11 1 0 -0.872959 -1.280747 1.308082 12 6 0 -1.014635 1.207978 0.244644 13 1 0 -0.869148 1.282421 1.306141 14 1 0 -1.324635 2.125111 -0.223339 15 1 0 -1.776959 0.000025 -1.316188 16 6 0 -1.412749 0.000467 -0.304024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075264 0.000000 3 H 1.074026 1.805082 0.000000 4 C 2.415964 3.380132 2.709642 0.000000 5 H 2.709068 3.760397 2.560845 1.074182 0.000000 6 H 3.379697 4.249911 3.760583 1.075263 1.804860 7 H 2.116000 2.432220 3.056689 2.116710 3.056557 8 C 1.384812 2.127956 2.128167 1.385994 2.128262 9 C 3.193318 4.072713 3.486871 2.088308 2.446059 10 H 4.074272 5.030092 4.196991 2.516292 2.596821 11 H 3.488049 4.196124 4.053989 2.445780 3.144984 12 C 2.087772 2.513667 2.441871 3.193213 3.487377 13 H 2.441393 2.588481 3.138391 3.487233 4.053802 14 H 2.513248 2.687886 2.588860 4.072366 4.195010 15 H 3.225117 4.063296 2.940661 3.224516 2.942304 16 C 2.711905 3.505622 2.802714 2.712145 2.805251 6 7 8 9 10 6 H 0.000000 7 H 2.432627 0.000000 8 C 2.128608 1.075728 0.000000 9 C 2.516661 3.225206 2.712151 0.000000 10 H 2.693276 4.064698 3.507789 1.075288 0.000000 11 H 2.596623 2.943263 2.805403 1.074165 1.804478 12 C 4.074421 3.225730 2.711791 2.416028 3.379781 13 H 4.197817 2.941351 2.802567 2.710714 3.761770 14 H 5.029997 4.063617 3.505250 3.380213 4.250008 15 H 4.064296 4.423028 3.577420 2.116523 2.432525 16 C 3.508032 3.578051 2.889900 1.385966 2.128662 11 12 13 14 15 11 H 0.000000 12 C 2.710116 0.000000 13 H 2.563172 1.074004 0.000000 14 H 3.761534 1.075287 1.804689 0.000000 15 H 3.056859 2.115771 3.057003 2.432058 0.000000 16 C 2.128796 1.384780 2.128742 2.128001 1.075697 16 16 C 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 1.012892 -1.207480 0.254016 2 1 0 1.328206 -2.124401 -0.210770 3 1 0 0.858127 -1.280882 1.314295 4 6 0 1.012002 1.208483 0.255267 5 1 0 0.860126 1.279961 1.316253 6 1 0 1.329970 2.125509 -0.207497 7 1 0 1.789680 0.000970 -1.299594 8 6 0 1.415255 0.000255 -0.291131 9 6 0 -1.012943 1.207871 -0.255251 10 1 0 -1.331083 2.124687 0.207865 11 1 0 -0.860815 1.280579 -1.316100 12 6 0 -1.012125 -1.208157 -0.254015 13 1 0 -0.856792 -1.282589 -1.314117 14 1 0 -1.326371 -2.125317 0.211075 15 1 0 -1.789004 -0.000269 1.299675 16 6 0 -1.415421 -0.000680 0.290934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5716242 3.9016510 2.4214546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2740178617 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618615574 A.U. after 11 cycles Convg = 0.4527D-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 -0.004126770 0.000112685 0.001093980 2 1 -0.000552713 0.000229543 0.000104638 3 1 -0.000406744 -0.000172658 0.000285059 4 6 -0.004464477 0.000315750 0.001359041 5 1 -0.000646461 0.000118413 0.000383945 6 1 -0.000683571 -0.000248653 0.000188618 7 1 0.000127966 0.000016801 0.000149707 8 6 0.001534762 -0.000378069 0.000074933 9 6 0.004522962 0.000157231 -0.001374854 10 1 0.000656890 -0.000216918 -0.000217735 11 1 0.000609871 0.000223666 -0.000363516 12 6 0.004194514 0.000286299 -0.001114812 13 1 0.000353496 -0.000283360 -0.000259463 14 1 0.000522795 0.000198501 -0.000133609 15 1 -0.000189749 0.000013421 -0.000152901 16 6 -0.001452771 -0.000372653 -0.000023032 ------------------------------------------------------------------- Cartesian Forces: Max 0.004522962 RMS 0.001367284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000997702 RMS 0.000216450 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 --- -0.02324 0.00607 0.01760 0.01880 0.02051 Eigenvalues --- 0.02444 0.03286 0.03753 0.03776 0.03986 Eigenvalues --- 0.04181 0.04182 0.04441 0.04920 0.04940 Eigenvalues --- 0.04961 0.05168 0.05713 0.05939 0.06162 Eigenvalues --- 0.06699 0.06720 0.06767 0.09565 0.10033 Eigenvalues --- 0.10374 0.10480 0.12593 0.24931 0.25129 Eigenvalues --- 0.25218 0.26402 0.27236 0.27764 0.28240 Eigenvalues --- 0.28442 0.31852 0.32494 0.32666 0.33271 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R14 R6 R8 R15 1 0.31391 -0.31198 0.23807 0.23731 -0.23542 R20 R5 R16 R9 R18 1 -0.23455 0.16474 -0.16218 0.16186 -0.15923 RFO step: Lambda0=5.599578657D-07 Lambda=-1.19005860D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.00870393 RMS(Int)= 0.00010097 Iteration 2 RMS(Cart)= 0.00007077 RMS(Int)= 0.00006718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03196 0.00034 0.00000 0.00087 0.00077 2.03272 R2 2.02961 0.00008 0.00000 0.00083 0.00077 2.03038 R3 2.61692 0.00048 0.00000 0.00561 0.00553 2.62245 R4 3.94532 -0.00089 0.00000 -0.09924 -0.09930 3.84602 R5 4.61356 -0.00065 0.00000 -0.06809 -0.06807 4.54550 R6 4.74935 -0.00066 0.00000 -0.07576 -0.07574 4.67361 R7 5.12476 -0.00016 0.00000 -0.05950 -0.05949 5.06527 R8 4.75014 -0.00067 0.00000 -0.07630 -0.07627 4.67387 R9 4.61447 -0.00066 0.00000 -0.06759 -0.06756 4.54690 R10 5.29636 -0.00021 0.00000 -0.03790 -0.03783 5.25853 R11 2.02991 0.00013 0.00000 0.00068 0.00060 2.03051 R12 2.03195 0.00037 0.00000 0.00081 0.00071 2.03266 R13 2.61915 0.00028 0.00000 0.00414 0.00407 2.62322 R14 3.94633 -0.00100 0.00000 -0.09808 -0.09812 3.84821 R15 4.75510 -0.00075 0.00000 -0.07598 -0.07595 4.67915 R16 4.62185 -0.00079 0.00000 -0.07136 -0.07133 4.55052 R17 5.12521 -0.00029 0.00000 -0.05934 -0.05932 5.06589 R18 4.62238 -0.00080 0.00000 -0.07069 -0.07066 4.55172 R19 5.30116 -0.00032 0.00000 -0.04127 -0.04121 5.25995 R20 4.75580 -0.00077 0.00000 -0.07642 -0.07639 4.67941 R21 2.03283 0.00018 0.00000 0.00041 0.00041 2.03324 R22 5.12522 -0.00029 0.00000 -0.05974 -0.05973 5.06549 R23 5.30144 -0.00034 0.00000 -0.04269 -0.04262 5.25882 R24 5.12454 -0.00016 0.00000 -0.05976 -0.05975 5.06479 R25 5.29608 -0.00023 0.00000 -0.03907 -0.03901 5.25708 R26 2.03200 0.00035 0.00000 0.00077 0.00067 2.03267 R27 2.02988 0.00011 0.00000 0.00070 0.00061 2.03049 R28 2.61910 0.00029 0.00000 0.00419 0.00411 2.62321 R29 2.02957 0.00006 0.00000 0.00084 0.00078 2.03035 R30 2.03200 0.00032 0.00000 0.00083 0.00073 2.03273 R31 2.61686 0.00050 0.00000 0.00567 0.00558 2.62244 R32 2.03277 0.00021 0.00000 0.00047 0.00047 2.03324 A1 1.99402 0.00002 0.00000 -0.00562 -0.00583 1.98818 A2 2.08098 -0.00005 0.00000 -0.00496 -0.00513 2.07585 A3 1.49141 -0.00003 0.00000 0.00379 0.00374 1.49516 A4 1.52492 -0.00012 0.00000 0.00326 0.00322 1.52813 A5 2.27566 0.00008 0.00000 0.01469 0.01475 2.29041 A6 2.08299 -0.00007 0.00000 -0.00597 -0.00616 2.07684 A7 2.11956 0.00015 0.00000 0.01894 0.01903 2.13859 A8 1.42810 0.00000 0.00000 0.00784 0.00780 1.43590 A9 2.19225 0.00029 0.00000 0.01821 0.01832 2.21057 A10 1.44792 0.00011 0.00000 0.00594 0.00593 1.45384 A11 0.74510 0.00020 0.00000 0.01106 0.01115 0.75625 A12 0.84557 0.00015 0.00000 0.01127 0.01135 0.85692 A13 0.83566 0.00021 0.00000 0.01190 0.01199 0.84764 A14 1.99341 -0.00001 0.00000 -0.00544 -0.00561 1.98780 A15 2.08120 0.00001 0.00000 -0.00507 -0.00522 2.07598 A16 1.43308 -0.00007 0.00000 0.00557 0.00551 1.43860 A17 2.12276 0.00013 0.00000 0.01695 0.01704 2.13980 A18 2.08031 -0.00009 0.00000 -0.00466 -0.00481 2.07550 A19 1.52751 -0.00013 0.00000 0.00254 0.00250 1.53001 A20 1.49552 -0.00008 0.00000 0.00284 0.00279 1.49830 A21 2.27911 0.00004 0.00000 0.01369 0.01374 2.29285 A22 2.19063 0.00035 0.00000 0.01821 0.01833 2.20896 A23 1.44742 0.00018 0.00000 0.00609 0.00608 1.45350 A24 0.74386 0.00023 0.00000 0.01129 0.01139 0.75524 A25 0.83547 0.00019 0.00000 0.01166 0.01175 0.84721 A26 0.84497 0.00016 0.00000 0.01139 0.01148 0.85645 A27 2.11828 -0.00021 0.00000 -0.00676 -0.00699 2.11129 A28 2.06095 0.00005 0.00000 -0.00028 -0.00031 2.06063 A29 1.69409 -0.00014 0.00000 -0.00621 -0.00620 1.68790 A30 1.88191 -0.00013 0.00000 -0.00688 -0.00691 1.87500 A31 2.06039 0.00007 0.00000 0.00001 -0.00002 2.06037 A32 1.69374 -0.00014 0.00000 -0.00579 -0.00578 1.68796 A33 1.88290 -0.00016 0.00000 -0.00697 -0.00701 1.87589 A34 1.90047 0.00009 0.00000 0.00247 0.00247 1.90294 A35 1.51034 0.00004 0.00000 -0.00119 -0.00118 1.50916 A36 1.90148 0.00007 0.00000 0.00222 0.00222 1.90370 A37 1.51105 0.00005 0.00000 -0.00127 -0.00126 1.50979 A38 0.92333 0.00014 0.00000 0.01162 0.01166 0.93499 A39 1.02724 0.00011 0.00000 0.01073 0.01075 1.03799 A40 1.02645 0.00013 0.00000 0.01118 0.01122 1.03767 A41 0.94937 0.00009 0.00000 0.00813 0.00814 0.95751 A42 0.74392 0.00022 0.00000 0.01120 0.01130 0.75522 A43 0.84470 0.00017 0.00000 0.01145 0.01154 0.85624 A44 1.49545 -0.00009 0.00000 0.00306 0.00301 1.49846 A45 2.12240 0.00014 0.00000 0.01646 0.01655 2.13895 A46 0.83539 0.00019 0.00000 0.01174 0.01184 0.84723 A47 1.52716 -0.00012 0.00000 0.00276 0.00272 1.52988 A48 1.43257 -0.00005 0.00000 0.00525 0.00519 1.43776 A49 2.19053 0.00035 0.00000 0.01847 0.01859 2.20912 A50 2.27868 0.00004 0.00000 0.01403 0.01408 2.29276 A51 1.44742 0.00018 0.00000 0.00623 0.00622 1.45365 A52 1.99275 0.00003 0.00000 -0.00512 -0.00531 1.98744 A53 2.08040 -0.00009 0.00000 -0.00471 -0.00487 2.07553 A54 2.08214 -0.00004 0.00000 -0.00536 -0.00548 2.07665 A55 0.74513 0.00020 0.00000 0.01099 0.01107 0.75620 A56 0.83560 0.00021 0.00000 0.01197 0.01206 0.84767 A57 1.42737 0.00003 0.00000 0.00763 0.00758 1.43495 A58 1.52453 -0.00011 0.00000 0.00352 0.00348 1.52801 A59 2.19225 0.00029 0.00000 0.01841 0.01853 2.21077 A60 0.84528 0.00016 0.00000 0.01134 0.01142 0.85671 A61 2.11894 0.00016 0.00000 0.01856 0.01865 2.13759 A62 1.49135 -0.00004 0.00000 0.00402 0.00398 1.49533 A63 2.27522 0.00009 0.00000 0.01506 0.01512 2.29034 A64 1.44801 0.00010 0.00000 0.00602 0.00601 1.45402 A65 1.99334 0.00007 0.00000 -0.00526 -0.00549 1.98785 A66 2.08402 -0.00012 0.00000 -0.00635 -0.00651 2.07751 A67 2.08107 -0.00005 0.00000 -0.00499 -0.00517 2.07589 A68 0.92328 0.00013 0.00000 0.01150 0.01154 0.93482 A69 1.02603 0.00014 0.00000 0.01102 0.01105 1.03707 A70 1.69375 -0.00014 0.00000 -0.00596 -0.00595 1.68780 A71 1.90066 0.00008 0.00000 0.00260 0.00260 1.90326 A72 1.02676 0.00012 0.00000 0.01060 0.01061 1.03738 A73 0.94844 0.00011 0.00000 0.00802 0.00802 0.95646 A74 1.88244 -0.00015 0.00000 -0.00722 -0.00727 1.87518 A75 1.51025 0.00005 0.00000 -0.00082 -0.00080 1.50945 A76 1.69402 -0.00014 0.00000 -0.00633 -0.00632 1.68770 A77 1.89969 0.00010 0.00000 0.00282 0.00282 1.90251 A78 1.88142 -0.00012 0.00000 -0.00712 -0.00716 1.87427 A79 1.50955 0.00005 0.00000 -0.00074 -0.00074 1.50881 A80 2.11845 -0.00020 0.00000 -0.00662 -0.00687 2.11158 A81 2.06017 0.00007 0.00000 -0.00009 -0.00011 2.06006 A82 2.06066 0.00005 0.00000 -0.00034 -0.00036 2.06030 D1 3.11783 -0.00021 0.00000 -0.00396 -0.00392 3.11392 D2 0.29518 0.00011 0.00000 0.02099 0.02097 0.31615 D3 2.31697 0.00014 0.00000 0.01979 0.01978 2.33676 D4 1.96578 0.00010 0.00000 0.01555 0.01553 1.98131 D5 -0.56988 -0.00038 0.00000 -0.03881 -0.03870 -0.60857 D6 2.89066 -0.00007 0.00000 -0.01386 -0.01381 2.87685 D7 -1.37073 -0.00003 0.00000 -0.01506 -0.01500 -1.38573 D8 -1.72193 -0.00008 0.00000 -0.01930 -0.01926 -1.74118 D9 1.20428 -0.00022 0.00000 -0.01954 -0.01948 1.18480 D10 -1.61837 0.00009 0.00000 0.00541 0.00541 -1.61297 D11 0.40342 0.00013 0.00000 0.00421 0.00422 0.40764 D12 0.05223 0.00009 0.00000 -0.00003 -0.00004 0.05219 D13 0.80062 -0.00035 0.00000 -0.02368 -0.02362 0.77700 D14 -2.02203 -0.00004 0.00000 0.00127 0.00127 -2.02076 D15 -0.00024 0.00000 0.00000 0.00008 0.00008 -0.00016 D16 -0.35143 -0.00004 0.00000 -0.00416 -0.00417 -0.35561 D17 -2.54588 0.00000 0.00000 0.00153 0.00156 -2.54432 D18 -3.00284 -0.00001 0.00000 0.00032 0.00034 -3.00250 D19 -2.14187 -0.00006 0.00000 -0.00477 -0.00481 -2.14668 D20 1.99657 -0.00009 0.00000 -0.00272 -0.00273 1.99384 D21 -0.40355 0.00006 0.00000 0.00614 0.00621 -0.39734 D22 -0.86050 0.00005 0.00000 0.00493 0.00498 -0.85552 D23 0.00047 0.00000 0.00000 -0.00016 -0.00016 0.00031 D24 -2.14427 -0.00003 0.00000 0.00189 0.00191 -2.14236 D25 -2.07928 0.00013 0.00000 0.00365 0.00367 -2.07561 D26 -2.53623 0.00011 0.00000 0.00244 0.00245 -2.53378 D27 -1.67526 0.00007 0.00000 -0.00265 -0.00269 -1.67796 D28 2.46318 0.00003 0.00000 -0.00061 -0.00062 2.46256 D29 -3.10004 0.00002 0.00000 -0.00060 -0.00063 -3.10067 D30 2.72619 0.00000 0.00000 -0.00181 -0.00185 2.72433 D31 -2.69603 -0.00004 0.00000 -0.00690 -0.00699 -2.70302 D32 1.44241 -0.00008 0.00000 -0.00485 -0.00492 1.43749 D33 -2.01936 -0.00015 0.00000 -0.00372 -0.00375 -2.02311 D34 0.57261 0.00039 0.00000 0.03662 0.03652 0.60913 D35 -2.88782 0.00007 0.00000 0.01163 0.01159 -2.87624 D36 1.37281 0.00005 0.00000 0.01273 0.01269 1.38550 D37 1.72356 0.00008 0.00000 0.01711 0.01707 1.74063 D38 -3.12137 0.00021 0.00000 0.00501 0.00496 -3.11641 D39 -0.29863 -0.00011 0.00000 -0.01998 -0.01997 -0.31860 D40 -2.32118 -0.00013 0.00000 -0.01887 -0.01887 -2.34005 D41 -1.97043 -0.00010 0.00000 -0.01450 -0.01449 -1.98491 D42 -1.20596 0.00022 0.00000 0.01982 0.01976 -1.18620 D43 1.61679 -0.00010 0.00000 -0.00517 -0.00517 1.61161 D44 -0.40577 -0.00012 0.00000 -0.00407 -0.00407 -0.40984 D45 -0.05501 -0.00008 0.00000 0.00031 0.00031 -0.05470 D46 -0.80059 0.00034 0.00000 0.02373 0.02367 -0.77692 D47 2.02216 0.00002 0.00000 -0.00126 -0.00126 2.02089 D48 -0.00040 0.00000 0.00000 -0.00016 -0.00016 -0.00055 D49 0.35036 0.00003 0.00000 0.00422 0.00422 0.35458 D50 2.54555 0.00003 0.00000 -0.00108 -0.00110 2.54445 D51 3.00241 0.00003 0.00000 0.00016 0.00015 3.00257 D52 2.14312 0.00007 0.00000 0.00512 0.00516 2.14829 D53 -1.99499 0.00009 0.00000 0.00270 0.00272 -1.99227 D54 0.40321 -0.00003 0.00000 -0.00590 -0.00597 0.39723 D55 0.86007 -0.00003 0.00000 -0.00466 -0.00472 0.85535 D56 0.00078 0.00001 0.00000 0.00030 0.00029 0.00107 D57 2.14585 0.00003 0.00000 -0.00212 -0.00215 2.14370 D58 3.09716 0.00004 0.00000 0.00103 0.00105 3.09822 D59 -2.72916 0.00004 0.00000 0.00227 0.00231 -2.72685 D60 2.69473 0.00008 0.00000 0.00723 0.00732 2.70205 D61 -1.44338 0.00010 0.00000 0.00481 0.00488 -1.43850 D62 2.07777 -0.00011 0.00000 -0.00361 -0.00365 2.07413 D63 2.53464 -0.00011 0.00000 -0.00237 -0.00239 2.53225 D64 1.67534 -0.00007 0.00000 0.00259 0.00262 1.67797 D65 -2.46277 -0.00005 0.00000 0.00017 0.00018 -2.46259 D66 2.02113 0.00013 0.00000 0.00339 0.00342 2.02455 D67 1.67466 -0.00006 0.00000 0.00248 0.00251 1.67717 D68 2.69431 0.00008 0.00000 0.00692 0.00702 2.70133 D69 2.14277 0.00006 0.00000 0.00485 0.00490 2.14767 D70 0.00047 0.00000 0.00000 -0.00016 -0.00016 0.00031 D71 -2.46282 -0.00004 0.00000 0.00005 0.00005 -2.46277 D72 -1.44317 0.00010 0.00000 0.00449 0.00456 -1.43861 D73 -1.99471 0.00008 0.00000 0.00242 0.00244 -1.99227 D74 2.14617 0.00002 0.00000 -0.00259 -0.00262 2.14355 D75 2.07722 -0.00010 0.00000 -0.00353 -0.00357 2.07365 D76 3.09687 0.00004 0.00000 0.00091 0.00094 3.09781 D77 2.54533 0.00002 0.00000 -0.00116 -0.00118 2.54415 D78 0.40303 -0.00004 0.00000 -0.00617 -0.00624 0.39679 D79 2.53387 -0.00009 0.00000 -0.00223 -0.00226 2.53162 D80 -2.72966 0.00005 0.00000 0.00221 0.00225 -2.72741 D81 3.00199 0.00002 0.00000 0.00014 0.00013 3.00211 D82 0.85968 -0.00003 0.00000 -0.00487 -0.00493 0.85475 D83 0.92056 -0.00022 0.00000 -0.01219 -0.01231 0.90825 D84 -2.69563 -0.00004 0.00000 -0.00659 -0.00669 -2.70232 D85 -1.67465 0.00006 0.00000 -0.00253 -0.00257 -1.67722 D86 -2.14159 -0.00005 0.00000 -0.00448 -0.00453 -2.14611 D87 0.00078 0.00001 0.00000 0.00030 0.00029 0.00107 D88 1.44227 -0.00008 0.00000 -0.00460 -0.00466 1.43761 D89 2.46325 0.00002 0.00000 -0.00054 -0.00054 2.46271 D90 1.99632 -0.00008 0.00000 -0.00249 -0.00250 1.99382 D91 -2.14450 -0.00003 0.00000 0.00229 0.00232 -2.14218 D92 -3.09977 0.00002 0.00000 -0.00049 -0.00051 -3.10029 D93 -2.07879 0.00012 0.00000 0.00358 0.00360 -2.07519 D94 -2.54573 0.00001 0.00000 0.00162 0.00165 -2.54408 D95 -0.40336 0.00007 0.00000 0.00640 0.00647 -0.39689 D96 2.72668 0.00000 0.00000 -0.00175 -0.00179 2.72489 D97 -2.53552 0.00010 0.00000 0.00231 0.00233 -2.53320 D98 -3.00246 -0.00001 0.00000 0.00035 0.00037 -3.00208 D99 -0.86009 0.00005 0.00000 0.00514 0.00519 -0.85490 D100 -0.92353 0.00025 0.00000 0.01350 0.01362 -0.90991 D101 -0.40565 -0.00011 0.00000 -0.00381 -0.00381 -0.40946 D102 -0.05466 -0.00009 0.00000 0.00050 0.00050 -0.05416 D103 -1.20568 0.00022 0.00000 0.02037 0.02030 -1.18538 D104 1.61585 -0.00008 0.00000 -0.00461 -0.00461 1.61124 D105 -0.00024 0.00000 0.00000 0.00008 0.00008 -0.00016 D106 0.35075 0.00002 0.00000 0.00439 0.00440 0.35514 D107 -0.80027 0.00034 0.00000 0.02426 0.02420 -0.77608 D108 2.02125 0.00003 0.00000 -0.00072 -0.00072 2.02054 D109 -2.32055 -0.00014 0.00000 -0.01911 -0.01911 -2.33965 D110 -1.96956 -0.00011 0.00000 -0.01480 -0.01479 -1.98435 D111 -3.12058 0.00020 0.00000 0.00507 0.00501 -3.11557 D112 -0.29906 -0.00011 0.00000 -0.01991 -0.01990 -0.31896 D113 1.37291 0.00005 0.00000 0.01250 0.01246 1.38537 D114 1.72390 0.00007 0.00000 0.01681 0.01678 1.74068 D115 0.57288 0.00039 0.00000 0.03668 0.03658 0.60946 D116 -2.88878 0.00008 0.00000 0.01171 0.01166 -2.87711 D117 0.40332 0.00012 0.00000 0.00393 0.00394 0.40726 D118 0.05189 0.00009 0.00000 -0.00026 -0.00026 0.05163 D119 1.20405 -0.00023 0.00000 -0.02014 -0.02007 1.18398 D120 -1.61739 0.00008 0.00000 0.00480 0.00480 -1.61258 D121 -0.00040 0.00000 0.00000 -0.00016 -0.00016 -0.00056 D122 -0.35183 -0.00004 0.00000 -0.00434 -0.00436 -0.35618 D123 0.80033 -0.00035 0.00000 -0.02422 -0.02417 0.77617 D124 -2.02110 -0.00005 0.00000 0.00071 0.00071 -2.02040 D125 -1.37066 -0.00003 0.00000 -0.01488 -0.01483 -1.38549 D126 -1.72209 -0.00007 0.00000 -0.01907 -0.01903 -1.74111 D127 -0.56993 -0.00038 0.00000 -0.03895 -0.03884 -0.60876 D128 2.89182 -0.00008 0.00000 -0.01402 -0.01396 2.87786 D129 2.31638 0.00015 0.00000 0.02004 0.02003 2.33641 D130 1.96495 0.00011 0.00000 0.01586 0.01583 1.98078 D131 3.11711 -0.00020 0.00000 -0.00402 -0.00398 3.11313 D132 0.29567 0.00011 0.00000 0.02091 0.02089 0.31657 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.048603 0.001800 NO RMS Displacement 0.008704 0.001200 NO Predicted change in Energy=-6.387583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.989373 1.207437 -0.239032 2 1 0 1.308570 2.123776 0.225192 3 1 0 0.856933 1.281166 -1.302717 4 6 0 0.989098 -1.208190 -0.240060 5 1 0 0.857392 -1.280410 -1.304011 6 1 0 1.310265 -2.124706 0.222373 7 1 0 1.768203 -0.000951 1.317143 8 6 0 1.402446 -0.000421 0.305274 9 6 0 -0.989893 -1.207801 0.239994 10 1 0 -1.311321 -2.124076 -0.222751 11 1 0 -0.857490 -1.281016 1.303776 12 6 0 -0.988915 1.208016 0.239001 13 1 0 -0.855581 1.282532 1.302503 14 1 0 -1.307462 2.124462 -0.225467 15 1 0 -1.768378 -0.000031 -1.316836 16 6 0 -1.402935 0.000285 -0.304854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075671 0.000000 3 H 1.074431 1.802352 0.000000 4 C 2.415627 3.379426 2.709907 0.000000 5 H 2.709424 3.759056 2.561576 1.074502 0.000000 6 H 3.379207 4.248483 3.759172 1.075637 1.802159 7 H 2.118598 2.432711 3.055798 2.118799 3.055656 8 C 1.387739 2.127778 2.127365 1.388147 2.127265 9 C 3.159167 4.047537 3.462034 2.036383 2.408669 10 H 4.048757 5.010861 4.178914 2.476100 2.565972 11 H 3.461728 4.177053 4.037057 2.408032 3.121117 12 C 2.035225 2.473307 2.406117 3.159127 3.461502 13 H 2.405374 2.559656 3.117671 3.462085 4.036936 14 H 2.473170 2.654566 2.560512 4.047341 4.176482 15 H 3.197629 4.044257 2.921287 3.197306 2.921335 16 C 2.680426 3.484598 2.782694 2.680752 2.783446 6 7 8 9 10 6 H 0.000000 7 H 2.432810 0.000000 8 C 2.127900 1.075944 0.000000 9 C 2.476237 3.197472 2.680544 0.000000 10 H 2.659106 4.045046 3.486152 1.075644 0.000000 11 H 2.565231 2.921131 2.782848 1.074487 1.801942 12 C 4.048893 3.197763 2.680172 2.415817 3.379348 13 H 4.179334 2.920921 2.781927 2.710852 3.760196 14 H 5.010837 4.044347 3.484310 3.379568 4.248541 15 H 4.044929 4.409676 3.561652 2.118600 2.432589 16 C 3.486403 3.561880 2.870962 1.388141 2.127920 11 12 13 14 15 11 H 0.000000 12 C 2.710405 0.000000 13 H 2.563549 1.074415 0.000000 14 H 3.760098 1.075675 1.802148 0.000000 15 H 3.055854 2.118388 3.055994 2.432488 0.000000 16 C 2.127659 1.387733 2.127756 2.127802 1.075945 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985414 -1.207548 0.255021 2 1 0 1.312036 -2.123901 -0.203982 3 1 0 0.835795 -1.281269 1.316426 4 6 0 0.985220 1.208079 0.256040 5 1 0 0.836337 1.280306 1.317723 6 1 0 1.313857 2.124581 -0.201142 7 1 0 1.789344 0.000805 -1.288364 8 6 0 1.407280 0.000292 -0.282539 9 6 0 -0.985753 1.207769 -0.255939 10 1 0 -1.314581 2.124058 0.201549 11 1 0 -0.836170 1.280976 -1.317442 12 6 0 -0.984889 -1.208048 -0.254926 13 1 0 -0.834385 -1.282572 -1.316134 14 1 0 -1.310939 -2.124480 0.204334 15 1 0 -1.789349 0.000034 1.288107 16 6 0 -1.407597 -0.000299 0.282164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5789707 4.0138756 2.4626943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4713095404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619230006 A.U. after 11 cycles Convg = 0.6704D-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 -0.000979628 -0.000253098 0.000079914 2 1 -0.000500975 0.000259880 0.000150100 3 1 -0.000251332 -0.000050202 0.000233814 4 6 -0.000936640 0.000522182 0.000151098 5 1 -0.000402222 0.000022573 0.000286000 6 1 -0.000640579 -0.000302638 0.000238720 7 1 0.000205803 0.000010411 -0.000043059 8 6 0.001871140 -0.000211768 0.000526309 9 6 0.000994986 0.000438887 -0.000139388 10 1 0.000618939 -0.000288094 -0.000254314 11 1 0.000346085 0.000086066 -0.000269807 12 6 0.001042677 -0.000171900 -0.000068200 13 1 0.000185890 -0.000111369 -0.000215825 14 1 0.000479078 0.000246446 -0.000165434 15 1 -0.000255635 0.000009427 0.000054628 16 6 -0.001777587 -0.000206802 -0.000564555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871140 RMS 0.000547527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000355104 RMS 0.000116839 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 --- -0.02310 0.00679 0.01744 0.01888 0.02042 Eigenvalues --- 0.02403 0.03248 0.03717 0.03733 0.04010 Eigenvalues --- 0.04165 0.04191 0.04434 0.04883 0.04950 Eigenvalues --- 0.04973 0.05185 0.05768 0.05973 0.06133 Eigenvalues --- 0.06769 0.06800 0.06812 0.09614 0.10095 Eigenvalues --- 0.10430 0.10528 0.12747 0.24760 0.24960 Eigenvalues --- 0.25015 0.26248 0.27000 0.27553 0.28005 Eigenvalues --- 0.28263 0.31701 0.32363 0.32480 0.33128 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R14 R6 R8 R15 1 -0.31521 0.31211 -0.23826 -0.23748 0.23450 R20 R5 R9 R16 R18 1 0.23360 -0.16517 -0.16232 0.16160 0.15867 RFO step: Lambda0=1.598705526D-10 Lambda=-1.09614448D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312680 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00020 0.00000 0.00035 0.00033 2.03305 R2 2.03038 -0.00003 0.00000 -0.00003 -0.00004 2.03034 R3 2.62245 0.00021 0.00000 0.00253 0.00253 2.62498 R4 3.84602 -0.00018 0.00000 -0.03106 -0.03107 3.81495 R5 4.54550 -0.00028 0.00000 -0.02435 -0.02435 4.52114 R6 4.67361 -0.00022 0.00000 -0.02572 -0.02572 4.64789 R7 5.06527 0.00023 0.00000 -0.01496 -0.01496 5.05031 R8 4.67387 -0.00023 0.00000 -0.02606 -0.02606 4.64781 R9 4.54690 -0.00030 0.00000 -0.02457 -0.02457 4.52233 R10 5.25853 0.00001 0.00000 -0.01215 -0.01213 5.24640 R11 2.03051 -0.00001 0.00000 -0.00010 -0.00011 2.03040 R12 2.03266 0.00023 0.00000 0.00039 0.00037 2.03303 R13 2.62322 0.00009 0.00000 0.00204 0.00204 2.62526 R14 3.84821 -0.00020 0.00000 -0.03172 -0.03173 3.81647 R15 4.67915 -0.00026 0.00000 -0.02728 -0.02728 4.65188 R16 4.55052 -0.00034 0.00000 -0.02683 -0.02683 4.52369 R17 5.06589 0.00017 0.00000 -0.01538 -0.01538 5.05050 R18 4.55172 -0.00036 0.00000 -0.02695 -0.02695 4.52478 R19 5.25995 -0.00005 0.00000 -0.01406 -0.01405 5.24590 R20 4.67941 -0.00028 0.00000 -0.02759 -0.02759 4.65183 R21 2.03324 0.00003 0.00000 0.00008 0.00008 2.03332 R22 5.06549 0.00018 0.00000 -0.01544 -0.01544 5.05005 R23 5.25882 -0.00006 0.00000 -0.01431 -0.01429 5.24453 R24 5.06479 0.00024 0.00000 -0.01495 -0.01495 5.04984 R25 5.25708 0.00001 0.00000 -0.01222 -0.01221 5.24487 R26 2.03267 0.00022 0.00000 0.00036 0.00035 2.03302 R27 2.03049 -0.00003 0.00000 -0.00009 -0.00010 2.03039 R28 2.62321 0.00011 0.00000 0.00208 0.00208 2.62529 R29 2.03035 -0.00005 0.00000 -0.00001 -0.00002 2.03033 R30 2.03273 0.00019 0.00000 0.00033 0.00031 2.03304 R31 2.62244 0.00022 0.00000 0.00257 0.00257 2.62501 R32 2.03324 0.00004 0.00000 0.00010 0.00010 2.03334 A1 1.98818 0.00002 0.00000 -0.00176 -0.00177 1.98641 A2 2.07585 -0.00006 0.00000 -0.00093 -0.00095 2.07490 A3 1.49516 -0.00009 0.00000 0.00026 0.00025 1.49541 A4 1.52813 -0.00016 0.00000 -0.00129 -0.00130 1.52683 A5 2.29041 -0.00010 0.00000 0.00285 0.00284 2.29325 A6 2.07684 0.00006 0.00000 -0.00197 -0.00198 2.07486 A7 2.13859 -0.00004 0.00000 0.00448 0.00449 2.14308 A8 1.43590 -0.00010 0.00000 0.00094 0.00093 1.43683 A9 2.21057 0.00021 0.00000 0.00777 0.00779 2.21835 A10 1.45384 0.00018 0.00000 0.00377 0.00377 1.45762 A11 0.75625 0.00008 0.00000 0.00399 0.00401 0.76025 A12 0.85692 0.00003 0.00000 0.00343 0.00344 0.86036 A13 0.84764 0.00006 0.00000 0.00391 0.00391 0.85156 A14 1.98780 0.00001 0.00000 -0.00156 -0.00157 1.98623 A15 2.07598 0.00011 0.00000 -0.00158 -0.00159 2.07439 A16 1.43860 -0.00015 0.00000 -0.00017 -0.00018 1.43841 A17 2.13980 -0.00006 0.00000 0.00374 0.00375 2.14356 A18 2.07550 -0.00007 0.00000 -0.00079 -0.00081 2.07469 A19 1.53001 -0.00019 0.00000 -0.00194 -0.00195 1.52805 A20 1.49830 -0.00014 0.00000 -0.00050 -0.00051 1.49779 A21 2.29285 -0.00015 0.00000 0.00219 0.00219 2.29504 A22 2.20896 0.00024 0.00000 0.00818 0.00820 2.21717 A23 1.45350 0.00022 0.00000 0.00400 0.00400 1.45750 A24 0.75524 0.00010 0.00000 0.00437 0.00439 0.75963 A25 0.84721 0.00004 0.00000 0.00401 0.00402 0.85123 A26 0.85645 0.00004 0.00000 0.00364 0.00365 0.86010 A27 2.11129 -0.00025 0.00000 -0.00388 -0.00392 2.10737 A28 2.06063 0.00009 0.00000 0.00030 0.00029 2.06093 A29 1.68790 -0.00020 0.00000 -0.00385 -0.00385 1.68404 A30 1.87500 -0.00017 0.00000 -0.00404 -0.00405 1.87095 A31 2.06037 0.00010 0.00000 0.00042 0.00042 2.06079 A32 1.68796 -0.00019 0.00000 -0.00390 -0.00391 1.68405 A33 1.87589 -0.00018 0.00000 -0.00437 -0.00437 1.87151 A34 1.90294 0.00009 0.00000 0.00168 0.00168 1.90462 A35 1.50916 0.00009 0.00000 0.00060 0.00060 1.50976 A36 1.90370 0.00008 0.00000 0.00155 0.00155 1.90524 A37 1.50979 0.00009 0.00000 0.00059 0.00059 1.51038 A38 0.93499 -0.00005 0.00000 0.00281 0.00280 0.93779 A39 1.03799 -0.00005 0.00000 0.00262 0.00262 1.04061 A40 1.03767 -0.00003 0.00000 0.00283 0.00283 1.04049 A41 0.95751 -0.00002 0.00000 0.00197 0.00196 0.95947 A42 0.75522 0.00010 0.00000 0.00434 0.00436 0.75958 A43 0.85624 0.00005 0.00000 0.00373 0.00374 0.85998 A44 1.49846 -0.00015 0.00000 -0.00044 -0.00045 1.49802 A45 2.13895 -0.00004 0.00000 0.00381 0.00382 2.14277 A46 0.84723 0.00004 0.00000 0.00405 0.00406 0.85128 A47 1.52988 -0.00018 0.00000 -0.00179 -0.00180 1.52808 A48 1.43776 -0.00012 0.00000 -0.00004 -0.00005 1.43771 A49 2.20912 0.00024 0.00000 0.00825 0.00827 2.21740 A50 2.29276 -0.00014 0.00000 0.00239 0.00238 2.29514 A51 1.45365 0.00021 0.00000 0.00401 0.00402 1.45766 A52 1.98744 0.00004 0.00000 -0.00132 -0.00133 1.98611 A53 2.07553 -0.00007 0.00000 -0.00084 -0.00086 2.07468 A54 2.07665 0.00006 0.00000 -0.00191 -0.00192 2.07473 A55 0.75620 0.00008 0.00000 0.00398 0.00400 0.76020 A56 0.84767 0.00005 0.00000 0.00394 0.00395 0.85161 A57 1.43495 -0.00007 0.00000 0.00113 0.00113 1.43607 A58 1.52801 -0.00015 0.00000 -0.00113 -0.00113 1.52688 A59 2.21077 0.00020 0.00000 0.00781 0.00783 2.21860 A60 0.85671 0.00005 0.00000 0.00352 0.00353 0.86024 A61 2.13759 -0.00002 0.00000 0.00462 0.00463 2.14222 A62 1.49533 -0.00010 0.00000 0.00033 0.00032 1.49565 A63 2.29034 -0.00009 0.00000 0.00305 0.00305 2.29339 A64 1.45402 0.00017 0.00000 0.00376 0.00377 1.45778 A65 1.98785 0.00006 0.00000 -0.00153 -0.00154 1.98631 A66 2.07751 0.00002 0.00000 -0.00231 -0.00233 2.07518 A67 2.07589 -0.00006 0.00000 -0.00098 -0.00100 2.07490 A68 0.93482 -0.00005 0.00000 0.00279 0.00279 0.93761 A69 1.03707 -0.00002 0.00000 0.00293 0.00292 1.04000 A70 1.68780 -0.00019 0.00000 -0.00393 -0.00394 1.68386 A71 1.90326 0.00009 0.00000 0.00180 0.00180 1.90506 A72 1.03738 -0.00003 0.00000 0.00273 0.00273 1.04011 A73 0.95646 0.00000 0.00000 0.00222 0.00222 0.95867 A74 1.87518 -0.00017 0.00000 -0.00428 -0.00428 1.87089 A75 1.50945 0.00010 0.00000 0.00084 0.00085 1.51029 A76 1.68770 -0.00020 0.00000 -0.00386 -0.00386 1.68384 A77 1.90251 0.00010 0.00000 0.00192 0.00192 1.90444 A78 1.87427 -0.00016 0.00000 -0.00394 -0.00395 1.87032 A79 1.50881 0.00010 0.00000 0.00085 0.00085 1.50967 A80 2.11158 -0.00025 0.00000 -0.00391 -0.00395 2.10763 A81 2.06006 0.00010 0.00000 0.00046 0.00046 2.06052 A82 2.06030 0.00009 0.00000 0.00036 0.00036 2.06066 D1 3.11392 -0.00023 0.00000 -0.00428 -0.00426 3.10966 D2 0.31615 -0.00004 0.00000 0.00594 0.00595 0.32210 D3 2.33676 -0.00003 0.00000 0.00557 0.00558 2.34233 D4 1.98131 0.00001 0.00000 0.00448 0.00448 1.98578 D5 -0.60857 -0.00018 0.00000 -0.01347 -0.01345 -0.62202 D6 2.87685 0.00001 0.00000 -0.00325 -0.00325 2.87360 D7 -1.38573 0.00002 0.00000 -0.00362 -0.00362 -1.38935 D8 -1.74118 0.00005 0.00000 -0.00471 -0.00471 -1.74590 D9 1.18480 -0.00011 0.00000 -0.00814 -0.00812 1.17668 D10 -1.61297 0.00008 0.00000 0.00209 0.00209 -1.61088 D11 0.40764 0.00009 0.00000 0.00172 0.00172 0.40936 D12 0.05219 0.00012 0.00000 0.00063 0.00062 0.05281 D13 0.77700 -0.00020 0.00000 -0.00982 -0.00980 0.76720 D14 -2.02076 -0.00001 0.00000 0.00040 0.00040 -2.02036 D15 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D16 -0.35561 0.00003 0.00000 -0.00106 -0.00106 -0.35667 D17 -2.54432 -0.00004 0.00000 -0.00110 -0.00110 -2.54542 D18 -3.00250 -0.00004 0.00000 -0.00154 -0.00154 -3.00404 D19 -2.14668 -0.00004 0.00000 -0.00364 -0.00365 -2.15033 D20 1.99384 -0.00009 0.00000 -0.00290 -0.00290 1.99094 D21 -0.39734 0.00001 0.00000 0.00248 0.00249 -0.39485 D22 -0.85552 0.00001 0.00000 0.00204 0.00205 -0.85347 D23 0.00031 0.00001 0.00000 -0.00006 -0.00006 0.00024 D24 -2.14236 -0.00004 0.00000 0.00068 0.00069 -2.14168 D25 -2.07561 0.00009 0.00000 0.00204 0.00204 -2.07356 D26 -2.53378 0.00009 0.00000 0.00160 0.00160 -2.53219 D27 -1.67796 0.00009 0.00000 -0.00050 -0.00051 -1.67847 D28 2.46256 0.00004 0.00000 0.00024 0.00024 2.46280 D29 -3.10067 0.00001 0.00000 -0.00002 -0.00003 -3.10070 D30 2.72433 0.00001 0.00000 -0.00046 -0.00047 2.72386 D31 -2.70302 0.00001 0.00000 -0.00256 -0.00258 -2.70561 D32 1.43749 -0.00004 0.00000 -0.00182 -0.00183 1.43566 D33 -2.02311 -0.00012 0.00000 -0.00241 -0.00241 -2.02552 D34 0.60913 0.00018 0.00000 0.01256 0.01254 0.62167 D35 -2.87624 -0.00002 0.00000 0.00231 0.00231 -2.87393 D36 1.38550 -0.00002 0.00000 0.00283 0.00283 1.38833 D37 1.74063 -0.00006 0.00000 0.00393 0.00393 1.74456 D38 -3.11641 0.00026 0.00000 0.00482 0.00479 -3.11162 D39 -0.31860 0.00007 0.00000 -0.00543 -0.00544 -0.32403 D40 -2.34005 0.00006 0.00000 -0.00491 -0.00492 -2.34497 D41 -1.98491 0.00002 0.00000 -0.00381 -0.00381 -1.98873 D42 -1.18620 0.00011 0.00000 0.00818 0.00816 -1.17804 D43 1.61161 -0.00008 0.00000 -0.00206 -0.00206 1.60955 D44 -0.40984 -0.00009 0.00000 -0.00155 -0.00155 -0.41138 D45 -0.05470 -0.00012 0.00000 -0.00045 -0.00044 -0.05514 D46 -0.77692 0.00020 0.00000 0.00977 0.00975 -0.76717 D47 2.02089 0.00001 0.00000 -0.00048 -0.00048 2.02041 D48 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00052 D49 0.35458 -0.00004 0.00000 0.00114 0.00114 0.35572 D50 2.54445 0.00006 0.00000 0.00131 0.00131 2.54576 D51 3.00257 0.00005 0.00000 0.00172 0.00172 3.00429 D52 2.14829 0.00005 0.00000 0.00365 0.00366 2.15195 D53 -1.99227 0.00009 0.00000 0.00287 0.00288 -1.98939 D54 0.39723 0.00001 0.00000 -0.00241 -0.00242 0.39481 D55 0.85535 0.00000 0.00000 -0.00200 -0.00201 0.85334 D56 0.00107 0.00001 0.00000 -0.00007 -0.00007 0.00100 D57 2.14370 0.00004 0.00000 -0.00085 -0.00086 2.14284 D58 3.09822 0.00002 0.00000 0.00040 0.00041 3.09862 D59 -2.72685 0.00002 0.00000 0.00080 0.00082 -2.72603 D60 2.70205 0.00002 0.00000 0.00273 0.00276 2.70481 D61 -1.43850 0.00005 0.00000 0.00196 0.00197 -1.43653 D62 2.07413 -0.00008 0.00000 -0.00204 -0.00204 2.07209 D63 2.53225 -0.00009 0.00000 -0.00163 -0.00163 2.53062 D64 1.67797 -0.00008 0.00000 0.00030 0.00031 1.67828 D65 -2.46259 -0.00005 0.00000 -0.00048 -0.00047 -2.46307 D66 2.02455 0.00010 0.00000 0.00233 0.00233 2.02688 D67 1.67717 -0.00007 0.00000 0.00047 0.00048 1.67765 D68 2.70133 0.00002 0.00000 0.00280 0.00283 2.70416 D69 2.14767 0.00005 0.00000 0.00369 0.00371 2.15137 D70 0.00031 0.00001 0.00000 -0.00006 -0.00006 0.00024 D71 -2.46277 -0.00004 0.00000 -0.00046 -0.00046 -2.46323 D72 -1.43861 0.00005 0.00000 0.00187 0.00189 -1.43672 D73 -1.99227 0.00008 0.00000 0.00276 0.00277 -1.98951 D74 2.14355 0.00004 0.00000 -0.00100 -0.00100 2.14255 D75 2.07365 -0.00007 0.00000 -0.00187 -0.00188 2.07178 D76 3.09781 0.00003 0.00000 0.00046 0.00047 3.09828 D77 2.54415 0.00006 0.00000 0.00135 0.00135 2.54550 D78 0.39679 0.00001 0.00000 -0.00241 -0.00242 0.39437 D79 2.53162 -0.00007 0.00000 -0.00140 -0.00140 2.53022 D80 -2.72741 0.00002 0.00000 0.00094 0.00095 -2.72646 D81 3.00211 0.00005 0.00000 0.00183 0.00183 3.00394 D82 0.85475 0.00000 0.00000 -0.00193 -0.00194 0.85281 D83 0.90825 -0.00010 0.00000 -0.00436 -0.00437 0.90388 D84 -2.70232 0.00001 0.00000 -0.00262 -0.00264 -2.70497 D85 -1.67722 0.00008 0.00000 -0.00065 -0.00066 -1.67788 D86 -2.14611 -0.00004 0.00000 -0.00366 -0.00368 -2.14979 D87 0.00107 0.00001 0.00000 -0.00007 -0.00007 0.00100 D88 1.43761 -0.00004 0.00000 -0.00175 -0.00177 1.43584 D89 2.46271 0.00003 0.00000 0.00022 0.00022 2.46293 D90 1.99382 -0.00008 0.00000 -0.00280 -0.00280 1.99102 D91 -2.14218 -0.00004 0.00000 0.00079 0.00080 -2.14138 D92 -3.10029 0.00001 0.00000 -0.00007 -0.00009 -3.10037 D93 -2.07519 0.00008 0.00000 0.00190 0.00190 -2.07328 D94 -2.54408 -0.00004 0.00000 -0.00112 -0.00112 -2.54519 D95 -0.39689 0.00001 0.00000 0.00247 0.00248 -0.39441 D96 2.72489 0.00001 0.00000 -0.00059 -0.00060 2.72429 D97 -2.53320 0.00007 0.00000 0.00138 0.00139 -2.53181 D98 -3.00208 -0.00004 0.00000 -0.00163 -0.00163 -3.00372 D99 -0.85490 0.00000 0.00000 0.00196 0.00197 -0.85293 D100 -0.90991 0.00012 0.00000 0.00479 0.00479 -0.90512 D101 -0.40946 -0.00008 0.00000 -0.00153 -0.00153 -0.41099 D102 -0.05416 -0.00012 0.00000 -0.00051 -0.00050 -0.05466 D103 -1.18538 0.00011 0.00000 0.00820 0.00818 -1.17719 D104 1.61124 -0.00006 0.00000 -0.00175 -0.00175 1.60949 D105 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D106 0.35514 -0.00005 0.00000 0.00106 0.00106 0.35621 D107 -0.77608 0.00019 0.00000 0.00977 0.00975 -0.76633 D108 2.02054 0.00001 0.00000 -0.00018 -0.00018 2.02035 D109 -2.33965 0.00005 0.00000 -0.00515 -0.00515 -2.34480 D110 -1.98435 0.00001 0.00000 -0.00412 -0.00412 -1.98847 D111 -3.11557 0.00025 0.00000 0.00459 0.00457 -3.11100 D112 -0.31896 0.00007 0.00000 -0.00536 -0.00537 -0.32432 D113 1.38537 -0.00002 0.00000 0.00279 0.00279 1.38817 D114 1.74068 -0.00007 0.00000 0.00382 0.00382 1.74450 D115 0.60946 0.00017 0.00000 0.01253 0.01251 0.62197 D116 -2.87711 -0.00001 0.00000 0.00258 0.00258 -2.87454 D117 0.40726 0.00008 0.00000 0.00170 0.00170 0.40896 D118 0.05163 0.00012 0.00000 0.00068 0.00068 0.05231 D119 1.18398 -0.00011 0.00000 -0.00817 -0.00815 1.17583 D120 -1.61258 0.00006 0.00000 0.00176 0.00176 -1.61082 D121 -0.00056 0.00000 0.00000 0.00004 0.00004 -0.00052 D122 -0.35618 0.00004 0.00000 -0.00098 -0.00098 -0.35717 D123 0.77617 -0.00020 0.00000 -0.00984 -0.00981 0.76635 D124 -2.02040 -0.00002 0.00000 0.00010 0.00010 -2.02030 D125 -1.38549 0.00002 0.00000 -0.00364 -0.00364 -1.38912 D126 -1.74111 0.00006 0.00000 -0.00466 -0.00465 -1.74577 D127 -0.60876 -0.00018 0.00000 -0.01351 -0.01349 -0.62225 D128 2.87786 0.00000 0.00000 -0.00358 -0.00357 2.87428 D129 2.33641 -0.00002 0.00000 0.00580 0.00580 2.34221 D130 1.98078 0.00001 0.00000 0.00478 0.00478 1.98556 D131 3.11313 -0.00022 0.00000 -0.00407 -0.00405 3.10908 D132 0.31657 -0.00005 0.00000 0.00586 0.00586 0.32243 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.015244 0.001800 NO RMS Displacement 0.003127 0.001200 NO Predicted change in Energy=-5.538004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981554 1.207206 -0.236629 2 1 0 1.301407 2.124190 0.226273 3 1 0 0.851694 1.280670 -1.300630 4 6 0 0.981145 -1.207839 -0.237485 5 1 0 0.851082 -1.279989 -1.301582 6 1 0 1.302329 -2.125121 0.223866 7 1 0 1.767808 -0.000960 1.317909 8 6 0 1.401470 -0.000495 0.306207 9 6 0 -0.981826 -1.207449 0.237373 10 1 0 -1.303461 -2.124464 -0.224188 11 1 0 -0.851124 -1.280230 1.301342 12 6 0 -0.980992 1.207803 0.236556 13 1 0 -0.850358 1.281694 1.300428 14 1 0 -1.300379 2.124869 -0.226493 15 1 0 -1.768174 -0.000037 -1.317572 16 6 0 -1.401871 0.000224 -0.305846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 H 1.074412 1.801445 0.000000 4 C 2.415045 3.379358 2.709190 0.000000 5 H 2.708742 3.758400 2.560659 1.074441 0.000000 6 H 3.379254 4.249313 3.758534 1.075831 1.801351 7 H 2.120011 2.434227 3.055910 2.120058 3.055819 8 C 1.389079 2.128541 2.127337 1.389228 2.127209 9 C 3.148031 4.038948 3.452244 2.019591 2.394410 10 H 4.039984 5.003930 4.171134 2.461667 2.552640 11 H 3.451290 4.168842 4.028407 2.393834 3.110100 12 C 2.018784 2.459516 2.393113 3.148019 3.451300 13 H 2.392487 2.548275 3.108454 3.452152 4.028346 14 H 2.459558 2.640888 2.549091 4.038864 4.168652 15 H 3.191689 4.039570 2.916198 3.191258 2.915311 16 C 2.672510 3.478807 2.776273 2.672612 2.776010 6 7 8 9 10 6 H 0.000000 7 H 2.434268 0.000000 8 C 2.128532 1.075985 0.000000 9 C 2.461640 3.191185 2.672374 0.000000 10 H 2.644030 4.039805 3.479830 1.075826 0.000000 11 H 2.551893 2.914723 2.775284 1.074436 1.801272 12 C 4.040062 3.191604 2.672258 2.415252 3.379389 13 H 4.171263 2.915528 2.775466 2.709834 3.759210 14 H 5.003932 4.039567 3.478640 3.379496 4.249335 15 H 4.039802 4.410094 3.561363 2.119915 2.434057 16 C 3.479998 3.561382 2.869378 1.389244 2.128532 11 12 13 14 15 11 H 0.000000 12 C 2.709418 0.000000 13 H 2.561924 1.074406 0.000000 14 H 3.759097 1.075840 1.801374 0.000000 15 H 3.055910 2.119869 3.056001 2.434032 0.000000 16 C 2.127425 1.389095 2.127544 2.128548 1.075996 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976597 -1.207435 0.255711 2 1 0 1.305244 -2.124478 -0.200871 3 1 0 0.826030 -1.280869 1.316983 4 6 0 0.976596 1.207610 0.256552 5 1 0 0.825849 1.279790 1.317914 6 1 0 1.306864 2.124833 -0.198460 7 1 0 1.793187 0.000583 -1.283224 8 6 0 1.407217 0.000189 -0.278848 9 6 0 -0.976756 1.207562 -0.256441 10 1 0 -1.307157 2.124635 0.198766 11 1 0 -0.825347 1.280313 -1.317664 12 6 0 -0.976362 -1.207691 -0.255600 13 1 0 -0.825049 -1.281611 -1.316727 14 1 0 -1.304866 -2.124698 0.201143 15 1 0 -1.793446 0.000298 1.282900 16 6 0 -1.407511 -0.000034 0.278499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829548 4.0460602 2.4744050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8205703482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619293019 A.U. after 11 cycles Convg = 0.3125D-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 0.000113764 -0.000452357 -0.000186521 2 1 -0.000352395 0.000198768 0.000123228 3 1 -0.000051711 -0.000008749 0.000102037 4 6 0.000202921 0.000597308 -0.000184804 5 1 -0.000119421 -0.000013385 0.000124723 6 1 -0.000469917 -0.000226717 0.000183048 7 1 0.000242401 0.000005638 -0.000110693 8 6 0.001218258 -0.000101212 0.000405662 9 6 -0.000169350 0.000583706 0.000207598 10 1 0.000459143 -0.000225431 -0.000189104 11 1 0.000072886 0.000012022 -0.000117454 12 6 -0.000078618 -0.000442216 0.000211048 13 1 0.000000796 -0.000031841 -0.000094551 14 1 0.000342575 0.000197926 -0.000129728 15 1 -0.000275910 0.000005915 0.000123840 16 6 -0.001135422 -0.000099375 -0.000468328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218258 RMS 0.000344929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211253 RMS 0.000080510 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 --- -0.02303 0.00754 0.01739 0.01891 0.02040 Eigenvalues --- 0.02391 0.03236 0.03704 0.03712 0.04015 Eigenvalues --- 0.04158 0.04191 0.04425 0.04867 0.04954 Eigenvalues --- 0.04969 0.05185 0.05788 0.05985 0.06121 Eigenvalues --- 0.06754 0.06820 0.06834 0.09633 0.10115 Eigenvalues --- 0.10448 0.10544 0.12742 0.24726 0.24919 Eigenvalues --- 0.24972 0.26197 0.26937 0.27503 0.27945 Eigenvalues --- 0.28209 0.31645 0.32326 0.32420 0.33084 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R14 R6 R8 R15 1 -0.31647 0.31142 -0.23892 -0.23813 0.23337 R20 R5 R9 R16 R18 1 0.23245 -0.16589 -0.16305 0.16068 0.15775 RFO step: Lambda0=6.460560120D-09 Lambda=-1.74208393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080489 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00010 0.00000 0.00012 0.00012 2.03318 R2 2.03034 -0.00005 0.00000 -0.00016 -0.00016 2.03019 R3 2.62498 -0.00002 0.00000 0.00039 0.00039 2.62537 R4 3.81495 0.00007 0.00000 -0.00267 -0.00267 3.81228 R5 4.52114 -0.00006 0.00000 -0.00348 -0.00348 4.51767 R6 4.64789 -0.00003 0.00000 -0.00392 -0.00392 4.64397 R7 5.05031 0.00020 0.00000 0.00086 0.00086 5.05117 R8 4.64781 -0.00004 0.00000 -0.00403 -0.00403 4.64378 R9 4.52233 -0.00008 0.00000 -0.00378 -0.00378 4.51855 R10 5.24640 0.00005 0.00000 -0.00089 -0.00089 5.24551 R11 2.03040 -0.00004 0.00000 -0.00019 -0.00019 2.03021 R12 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 R13 2.62526 -0.00008 0.00000 0.00028 0.00028 2.62554 R14 3.81647 0.00007 0.00000 -0.00320 -0.00320 3.81328 R15 4.65188 -0.00006 0.00000 -0.00503 -0.00504 4.64684 R16 4.52369 -0.00009 0.00000 -0.00445 -0.00445 4.51924 R17 5.05050 0.00018 0.00000 0.00060 0.00060 5.05110 R18 4.52478 -0.00010 0.00000 -0.00472 -0.00472 4.52006 R19 5.24590 0.00002 0.00000 -0.00148 -0.00148 5.24442 R20 4.65183 -0.00007 0.00000 -0.00515 -0.00515 4.64668 R21 2.03332 -0.00002 0.00000 -0.00007 -0.00007 2.03325 R22 5.05005 0.00019 0.00000 0.00065 0.00066 5.05071 R23 5.24453 0.00002 0.00000 -0.00125 -0.00125 5.24327 R24 5.04984 0.00021 0.00000 0.00093 0.00093 5.05077 R25 5.24487 0.00005 0.00000 -0.00059 -0.00059 5.24428 R26 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R27 2.03039 -0.00005 0.00000 -0.00018 -0.00018 2.03021 R28 2.62529 -0.00008 0.00000 0.00028 0.00029 2.62558 R29 2.03033 -0.00006 0.00000 -0.00015 -0.00015 2.03018 R30 2.03304 0.00010 0.00000 0.00012 0.00012 2.03317 R31 2.62501 -0.00002 0.00000 0.00039 0.00040 2.62540 R32 2.03334 -0.00002 0.00000 -0.00007 -0.00007 2.03327 A1 1.98641 0.00000 0.00000 -0.00015 -0.00015 1.98626 A2 2.07490 -0.00005 0.00000 0.00035 0.00036 2.07526 A3 1.49541 -0.00008 0.00000 -0.00074 -0.00074 1.49467 A4 1.52683 -0.00012 0.00000 -0.00183 -0.00183 1.52500 A5 2.29325 -0.00013 0.00000 -0.00119 -0.00119 2.29206 A6 2.07486 0.00009 0.00000 -0.00012 -0.00013 2.07473 A7 2.14308 -0.00007 0.00000 -0.00035 -0.00035 2.14273 A8 1.43683 -0.00008 0.00000 -0.00062 -0.00062 1.43621 A9 2.21835 0.00012 0.00000 0.00207 0.00207 2.22042 A10 1.45762 0.00016 0.00000 0.00173 0.00173 1.45935 A11 0.76025 0.00002 0.00000 0.00061 0.00062 0.76087 A12 0.86036 -0.00002 0.00000 0.00013 0.00013 0.86048 A13 0.85156 -0.00002 0.00000 0.00039 0.00039 0.85194 A14 1.98623 0.00000 0.00000 -0.00005 -0.00005 1.98618 A15 2.07439 0.00011 0.00000 0.00001 0.00001 2.07440 A16 1.43841 -0.00011 0.00000 -0.00099 -0.00099 1.43742 A17 2.14356 -0.00008 0.00000 -0.00051 -0.00051 2.14305 A18 2.07469 -0.00005 0.00000 0.00042 0.00042 2.07512 A19 1.52805 -0.00014 0.00000 -0.00226 -0.00226 1.52580 A20 1.49779 -0.00011 0.00000 -0.00122 -0.00122 1.49657 A21 2.29504 -0.00017 0.00000 -0.00160 -0.00160 2.29343 A22 2.21717 0.00014 0.00000 0.00235 0.00235 2.21951 A23 1.45750 0.00018 0.00000 0.00184 0.00184 1.45935 A24 0.75963 0.00003 0.00000 0.00082 0.00082 0.76045 A25 0.85123 -0.00002 0.00000 0.00050 0.00050 0.85173 A26 0.86010 -0.00002 0.00000 0.00023 0.00023 0.86033 A27 2.10737 -0.00020 0.00000 -0.00159 -0.00160 2.10577 A28 2.06093 0.00008 0.00000 0.00041 0.00041 2.06134 A29 1.68404 -0.00017 0.00000 -0.00175 -0.00175 1.68230 A30 1.87095 -0.00014 0.00000 -0.00174 -0.00174 1.86921 A31 2.06079 0.00009 0.00000 0.00046 0.00046 2.06124 A32 1.68405 -0.00016 0.00000 -0.00183 -0.00183 1.68223 A33 1.87151 -0.00015 0.00000 -0.00192 -0.00192 1.86959 A34 1.90462 0.00007 0.00000 0.00097 0.00097 1.90560 A35 1.50976 0.00009 0.00000 0.00095 0.00096 1.51071 A36 1.90524 0.00006 0.00000 0.00092 0.00092 1.90616 A37 1.51038 0.00008 0.00000 0.00094 0.00094 1.51132 A38 0.93779 -0.00011 0.00000 -0.00051 -0.00051 0.93728 A39 1.04061 -0.00010 0.00000 -0.00048 -0.00048 1.04012 A40 1.04049 -0.00009 0.00000 -0.00042 -0.00042 1.04007 A41 0.95947 -0.00008 0.00000 -0.00045 -0.00045 0.95902 A42 0.75958 0.00003 0.00000 0.00084 0.00084 0.76042 A43 0.85998 -0.00001 0.00000 0.00028 0.00028 0.86026 A44 1.49802 -0.00012 0.00000 -0.00122 -0.00122 1.49679 A45 2.14277 -0.00007 0.00000 -0.00032 -0.00032 2.14245 A46 0.85128 -0.00002 0.00000 0.00050 0.00050 0.85179 A47 1.52808 -0.00014 0.00000 -0.00220 -0.00220 1.52588 A48 1.43771 -0.00009 0.00000 -0.00082 -0.00082 1.43689 A49 2.21740 0.00014 0.00000 0.00233 0.00233 2.21973 A50 2.29514 -0.00016 0.00000 -0.00154 -0.00155 2.29360 A51 1.45766 0.00017 0.00000 0.00182 0.00182 1.45948 A52 1.98611 0.00002 0.00000 0.00000 0.00000 1.98611 A53 2.07468 -0.00005 0.00000 0.00041 0.00041 2.07508 A54 2.07473 0.00008 0.00000 -0.00013 -0.00014 2.07460 A55 0.76020 0.00002 0.00000 0.00064 0.00064 0.76084 A56 0.85161 -0.00002 0.00000 0.00039 0.00039 0.85201 A57 1.43607 -0.00006 0.00000 -0.00042 -0.00042 1.43565 A58 1.52688 -0.00011 0.00000 -0.00178 -0.00178 1.52510 A59 2.21860 0.00012 0.00000 0.00205 0.00205 2.22065 A60 0.86024 -0.00001 0.00000 0.00017 0.00017 0.86041 A61 2.14222 -0.00005 0.00000 -0.00013 -0.00013 2.14210 A62 1.49565 -0.00009 0.00000 -0.00074 -0.00074 1.49491 A63 2.29339 -0.00013 0.00000 -0.00114 -0.00114 2.29225 A64 1.45778 0.00015 0.00000 0.00170 0.00170 1.45949 A65 1.98631 0.00002 0.00000 -0.00011 -0.00011 1.98620 A66 2.07518 0.00006 0.00000 -0.00026 -0.00026 2.07492 A67 2.07490 -0.00005 0.00000 0.00034 0.00034 2.07524 A68 0.93761 -0.00012 0.00000 -0.00048 -0.00048 0.93714 A69 1.04000 -0.00008 0.00000 -0.00029 -0.00029 1.03970 A70 1.68386 -0.00016 0.00000 -0.00180 -0.00180 1.68206 A71 1.90506 0.00007 0.00000 0.00104 0.00104 1.90610 A72 1.04011 -0.00009 0.00000 -0.00035 -0.00035 1.03975 A73 0.95867 -0.00005 0.00000 -0.00022 -0.00022 0.95845 A74 1.87089 -0.00013 0.00000 -0.00178 -0.00178 1.86911 A75 1.51029 0.00009 0.00000 0.00105 0.00105 1.51134 A76 1.68384 -0.00017 0.00000 -0.00172 -0.00172 1.68212 A77 1.90444 0.00008 0.00000 0.00110 0.00110 1.90553 A78 1.87032 -0.00013 0.00000 -0.00160 -0.00160 1.86873 A79 1.50967 0.00009 0.00000 0.00106 0.00106 1.51073 A80 2.10763 -0.00019 0.00000 -0.00168 -0.00168 2.10595 A81 2.06052 0.00009 0.00000 0.00054 0.00054 2.06106 A82 2.06066 0.00008 0.00000 0.00050 0.00050 2.06116 D1 3.10966 -0.00017 0.00000 -0.00254 -0.00254 3.10712 D2 0.32210 -0.00008 0.00000 -0.00036 -0.00036 0.32173 D3 2.34233 -0.00008 0.00000 -0.00017 -0.00017 2.34216 D4 1.98578 -0.00003 0.00000 -0.00006 -0.00006 1.98572 D5 -0.62202 -0.00009 0.00000 -0.00244 -0.00244 -0.62446 D6 2.87360 -0.00001 0.00000 -0.00026 -0.00026 2.87334 D7 -1.38935 0.00000 0.00000 -0.00007 -0.00007 -1.38942 D8 -1.74590 0.00004 0.00000 0.00004 0.00004 -1.74586 D9 1.17668 -0.00004 0.00000 -0.00191 -0.00191 1.17477 D10 -1.61088 0.00004 0.00000 0.00026 0.00026 -1.61062 D11 0.40936 0.00005 0.00000 0.00045 0.00045 0.40981 D12 0.05281 0.00009 0.00000 0.00056 0.00056 0.05337 D13 0.76720 -0.00009 0.00000 -0.00238 -0.00238 0.76482 D14 -2.02036 -0.00001 0.00000 -0.00021 -0.00021 -2.02057 D15 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D16 -0.35667 0.00004 0.00000 0.00009 0.00009 -0.35658 D17 -2.54542 -0.00004 0.00000 -0.00117 -0.00117 -2.54659 D18 -3.00404 -0.00005 0.00000 -0.00128 -0.00127 -3.00532 D19 -2.15033 -0.00002 0.00000 -0.00163 -0.00163 -2.15196 D20 1.99094 -0.00007 0.00000 -0.00173 -0.00173 1.98921 D21 -0.39485 -0.00002 0.00000 0.00049 0.00050 -0.39435 D22 -0.85347 -0.00002 0.00000 0.00039 0.00039 -0.85308 D23 0.00024 0.00000 0.00000 0.00003 0.00003 0.00028 D24 -2.14168 -0.00004 0.00000 -0.00007 -0.00007 -2.14174 D25 -2.07356 0.00005 0.00000 0.00073 0.00073 -2.07283 D26 -2.53219 0.00004 0.00000 0.00063 0.00063 -2.53156 D27 -1.67847 0.00007 0.00000 0.00027 0.00027 -1.67820 D28 2.46280 0.00003 0.00000 0.00017 0.00017 2.46297 D29 -3.10070 0.00000 0.00000 0.00011 0.00011 -3.10059 D30 2.72386 -0.00001 0.00000 0.00001 0.00001 2.72387 D31 -2.70561 0.00002 0.00000 -0.00035 -0.00035 -2.70596 D32 1.43566 -0.00002 0.00000 -0.00045 -0.00045 1.43521 D33 -2.02552 -0.00007 0.00000 -0.00108 -0.00108 -2.02660 D34 0.62167 0.00009 0.00000 0.00223 0.00223 0.62390 D35 -2.87393 0.00000 0.00000 0.00005 0.00005 -2.87388 D36 1.38833 0.00000 0.00000 -0.00004 -0.00004 1.38828 D37 1.74456 -0.00005 0.00000 -0.00015 -0.00015 1.74441 D38 -3.11162 0.00019 0.00000 0.00290 0.00289 -3.10873 D39 -0.32403 0.00011 0.00000 0.00071 0.00071 -0.32332 D40 -2.34497 0.00010 0.00000 0.00062 0.00062 -2.34434 D41 -1.98873 0.00006 0.00000 0.00051 0.00051 -1.98822 D42 -1.17804 0.00005 0.00000 0.00193 0.00193 -1.17611 D43 1.60955 -0.00004 0.00000 -0.00025 -0.00025 1.60930 D44 -0.41138 -0.00004 0.00000 -0.00034 -0.00034 -0.41172 D45 -0.05514 -0.00009 0.00000 -0.00045 -0.00045 -0.05559 D46 -0.76717 0.00009 0.00000 0.00235 0.00234 -0.76483 D47 2.02041 0.00000 0.00000 0.00016 0.00016 2.02058 D48 -0.00052 0.00000 0.00000 0.00007 0.00007 -0.00045 D49 0.35572 -0.00005 0.00000 -0.00004 -0.00004 0.35568 D50 2.54576 0.00006 0.00000 0.00121 0.00121 2.54697 D51 3.00429 0.00006 0.00000 0.00130 0.00130 3.00559 D52 2.15195 0.00003 0.00000 0.00156 0.00155 2.15350 D53 -1.98939 0.00007 0.00000 0.00167 0.00167 -1.98772 D54 0.39481 0.00002 0.00000 -0.00048 -0.00048 0.39433 D55 0.85334 0.00003 0.00000 -0.00039 -0.00039 0.85295 D56 0.00100 0.00000 0.00000 -0.00014 -0.00014 0.00086 D57 2.14284 0.00004 0.00000 -0.00002 -0.00002 2.14282 D58 3.09862 0.00002 0.00000 0.00011 0.00011 3.09873 D59 -2.72603 0.00002 0.00000 0.00020 0.00020 -2.72583 D60 2.70481 0.00000 0.00000 0.00045 0.00046 2.70527 D61 -1.43653 0.00003 0.00000 0.00057 0.00057 -1.43596 D62 2.07209 -0.00004 0.00000 -0.00069 -0.00069 2.07139 D63 2.53062 -0.00004 0.00000 -0.00060 -0.00060 2.53001 D64 1.67828 -0.00007 0.00000 -0.00035 -0.00035 1.67793 D65 -2.46307 -0.00003 0.00000 -0.00023 -0.00023 -2.46330 D66 2.02688 0.00007 0.00000 0.00103 0.00103 2.02791 D67 1.67765 -0.00006 0.00000 -0.00017 -0.00017 1.67748 D68 2.70416 0.00000 0.00000 0.00063 0.00063 2.70479 D69 2.15137 0.00003 0.00000 0.00171 0.00171 2.15308 D70 0.00024 0.00000 0.00000 0.00003 0.00003 0.00028 D71 -2.46323 -0.00003 0.00000 -0.00021 -0.00021 -2.46344 D72 -1.43672 0.00003 0.00000 0.00059 0.00059 -1.43613 D73 -1.98951 0.00006 0.00000 0.00167 0.00167 -1.98784 D74 2.14255 0.00003 0.00000 0.00000 0.00000 2.14254 D75 2.07178 -0.00004 0.00000 -0.00059 -0.00059 2.07119 D76 3.09828 0.00002 0.00000 0.00021 0.00021 3.09849 D77 2.54550 0.00006 0.00000 0.00129 0.00129 2.54679 D78 0.39437 0.00003 0.00000 -0.00038 -0.00038 0.39398 D79 2.53022 -0.00003 0.00000 -0.00046 -0.00046 2.52976 D80 -2.72646 0.00003 0.00000 0.00034 0.00034 -2.72613 D81 3.00394 0.00006 0.00000 0.00142 0.00142 3.00536 D82 0.85281 0.00003 0.00000 -0.00026 -0.00026 0.85255 D83 0.90388 -0.00003 0.00000 -0.00074 -0.00074 0.90314 D84 -2.70497 0.00002 0.00000 -0.00052 -0.00052 -2.70549 D85 -1.67788 0.00006 0.00000 0.00011 0.00010 -1.67778 D86 -2.14979 -0.00002 0.00000 -0.00177 -0.00177 -2.15156 D87 0.00100 0.00000 0.00000 -0.00014 -0.00014 0.00086 D88 1.43584 -0.00002 0.00000 -0.00047 -0.00047 1.43537 D89 2.46293 0.00002 0.00000 0.00015 0.00015 2.46308 D90 1.99102 -0.00006 0.00000 -0.00173 -0.00173 1.98929 D91 -2.14138 -0.00004 0.00000 -0.00009 -0.00009 -2.14147 D92 -3.10037 0.00000 0.00000 0.00001 0.00001 -3.10036 D93 -2.07328 0.00004 0.00000 0.00064 0.00064 -2.07265 D94 -2.54519 -0.00004 0.00000 -0.00124 -0.00124 -2.54643 D95 -0.39441 -0.00002 0.00000 0.00039 0.00039 -0.39401 D96 2.72429 -0.00001 0.00000 -0.00013 -0.00013 2.72416 D97 -2.53181 0.00003 0.00000 0.00050 0.00049 -2.53132 D98 -3.00372 -0.00005 0.00000 -0.00138 -0.00138 -3.00510 D99 -0.85293 -0.00002 0.00000 0.00025 0.00025 -0.85268 D100 -0.90512 0.00005 0.00000 0.00085 0.00085 -0.90427 D101 -0.41099 -0.00004 0.00000 -0.00042 -0.00042 -0.41142 D102 -0.05466 -0.00009 0.00000 -0.00057 -0.00057 -0.05523 D103 -1.17719 0.00004 0.00000 0.00177 0.00177 -1.17543 D104 1.60949 -0.00003 0.00000 -0.00013 -0.00013 1.60935 D105 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D106 0.35621 -0.00005 0.00000 -0.00017 -0.00016 0.35604 D107 -0.76633 0.00008 0.00000 0.00217 0.00217 -0.76415 D108 2.02035 0.00001 0.00000 0.00027 0.00027 2.02063 D109 -2.34480 0.00010 0.00000 0.00049 0.00049 -2.34432 D110 -1.98847 0.00005 0.00000 0.00034 0.00034 -1.98813 D111 -3.11100 0.00019 0.00000 0.00268 0.00267 -3.10833 D112 -0.32432 0.00011 0.00000 0.00078 0.00077 -0.32355 D113 1.38817 0.00000 0.00000 -0.00001 -0.00001 1.38816 D114 1.74450 -0.00005 0.00000 -0.00016 -0.00016 1.74434 D115 0.62197 0.00009 0.00000 0.00218 0.00218 0.62415 D116 -2.87454 0.00001 0.00000 0.00028 0.00028 -2.87426 D117 0.40896 0.00004 0.00000 0.00054 0.00054 0.40950 D118 0.05231 0.00009 0.00000 0.00069 0.00069 0.05300 D119 1.17583 -0.00004 0.00000 -0.00175 -0.00174 1.17409 D120 -1.61082 0.00003 0.00000 0.00015 0.00015 -1.61067 D121 -0.00052 0.00000 0.00000 0.00007 0.00007 -0.00045 D122 -0.35717 0.00004 0.00000 0.00022 0.00022 -0.35694 D123 0.76635 -0.00009 0.00000 -0.00221 -0.00221 0.76414 D124 -2.02030 -0.00001 0.00000 -0.00032 -0.00032 -2.02062 D125 -1.38912 0.00000 0.00000 -0.00013 -0.00013 -1.38925 D126 -1.74577 0.00004 0.00000 0.00002 0.00002 -1.74575 D127 -0.62225 -0.00009 0.00000 -0.00242 -0.00242 -0.62466 D128 2.87428 -0.00002 0.00000 -0.00052 -0.00052 2.87376 D129 2.34221 -0.00007 0.00000 -0.00005 -0.00005 2.34216 D130 1.98556 -0.00003 0.00000 0.00010 0.00010 1.98566 D131 3.10908 -0.00016 0.00000 -0.00233 -0.00233 3.10675 D132 0.32243 -0.00009 0.00000 -0.00044 -0.00044 0.32199 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.004693 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-8.698082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980997 1.206837 -0.236045 2 1 0 1.299459 2.124476 0.226667 3 1 0 0.850784 1.280078 -1.299935 4 6 0 0.980468 -1.207420 -0.236825 5 1 0 0.849822 -1.279456 -1.300757 6 1 0 1.299846 -2.125412 0.224527 7 1 0 1.769717 -0.000949 1.318105 8 6 0 1.402802 -0.000508 0.306650 9 6 0 -0.981085 -1.207001 0.236701 10 1 0 -1.300993 -2.124744 -0.224773 11 1 0 -0.849962 -1.279474 1.300542 12 6 0 -0.980376 1.207409 0.235966 13 1 0 -0.849575 1.280894 1.299765 14 1 0 -1.298444 2.125148 -0.226810 15 1 0 -1.770068 -0.000021 -1.317845 16 6 0 -1.403085 0.000215 -0.306403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075910 0.000000 3 H 1.074328 1.801342 0.000000 4 C 2.414257 3.379070 2.708258 0.000000 5 H 2.707853 3.757919 2.559534 1.074341 0.000000 6 H 3.379005 4.249889 3.758058 1.075899 1.801292 7 H 2.120427 2.435121 3.056076 2.120447 3.056015 8 C 1.389287 2.128998 2.127378 1.389377 2.127264 9 C 3.146406 4.037291 3.450008 2.017899 2.391913 10 H 4.038197 5.002201 4.168804 2.459002 2.549168 11 H 3.448950 4.166545 4.025708 2.391477 3.107414 12 C 2.017369 2.457385 2.391112 3.146401 3.449006 13 H 2.390647 2.545882 3.106390 3.449909 4.025674 14 H 2.457485 2.637184 2.546551 4.037270 4.166501 15 H 3.192985 4.039925 2.916820 3.192469 2.915659 16 C 2.672964 3.478562 2.775802 2.672928 2.775227 6 7 8 9 10 6 H 0.000000 7 H 2.435166 0.000000 8 C 2.128982 1.075950 0.000000 9 C 2.458917 3.192320 2.672720 0.000000 10 H 2.639362 4.039831 3.479266 1.075895 0.000000 11 H 2.548547 2.915073 2.774621 1.074338 1.801248 12 C 4.038222 3.192830 2.672750 2.414411 3.379101 13 H 4.168821 2.916187 2.775152 2.708693 3.758505 14 H 5.002207 4.039884 3.478465 3.379168 4.249893 15 H 4.039872 4.413424 3.564559 2.120356 2.435012 16 C 3.479369 3.564506 2.872079 1.389395 2.128975 11 12 13 14 15 11 H 0.000000 12 C 2.708306 0.000000 13 H 2.560368 1.074326 0.000000 14 H 3.758377 1.075906 1.801300 0.000000 15 H 3.056067 2.120337 3.056130 2.434980 0.000000 16 C 2.127398 1.389304 2.127507 2.128996 1.075960 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975735 -1.207103 0.256000 2 1 0 1.303360 -2.124817 -0.200118 3 1 0 0.823838 -1.280305 1.317013 4 6 0 0.975728 1.207154 0.256759 5 1 0 0.823431 1.279229 1.317805 6 1 0 1.304652 2.125071 -0.197989 7 1 0 1.796250 0.000493 -1.281750 8 6 0 1.408787 0.000143 -0.277986 9 6 0 -0.975761 1.207169 -0.256668 10 1 0 -1.304808 2.124987 0.198183 11 1 0 -0.822957 1.279603 -1.317614 12 6 0 -0.975606 -1.207242 -0.255908 13 1 0 -0.823157 -1.280765 -1.316818 14 1 0 -1.303249 -2.124905 0.200291 15 1 0 -1.796548 0.000378 1.281472 16 6 0 -1.409018 0.000051 0.277724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855667 4.0462084 2.4748938 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8430648914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619307019 A.U. after 8 cycles Convg = 0.8495D-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 0.000216173 -0.000341007 -0.000168564 2 1 -0.000254979 0.000143480 0.000081149 3 1 0.000015792 -0.000008675 0.000031173 4 6 0.000282648 0.000439700 -0.000172904 5 1 -0.000019249 -0.000011945 0.000041021 6 1 -0.000345336 -0.000164557 0.000124021 7 1 0.000229218 0.000003435 -0.000099012 8 6 0.000702867 -0.000060615 0.000289880 9 6 -0.000268064 0.000440172 0.000191784 10 1 0.000342134 -0.000165711 -0.000128071 11 1 -0.000013632 0.000001723 -0.000037001 12 6 -0.000201007 -0.000343131 0.000189041 13 1 -0.000051147 -0.000021331 -0.000027247 14 1 0.000252773 0.000144659 -0.000085914 15 1 -0.000251024 0.000003861 0.000109198 16 6 -0.000637168 -0.000060058 -0.000338553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702867 RMS 0.000239355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142418 RMS 0.000055798 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 --- -0.02299 0.01361 0.01739 0.01892 0.02042 Eigenvalues --- 0.02392 0.03215 0.03351 0.03706 0.04013 Eigenvalues --- 0.04134 0.04184 0.04296 0.04519 0.04955 Eigenvalues --- 0.04963 0.05182 0.05628 0.05790 0.05986 Eigenvalues --- 0.06119 0.06817 0.06842 0.09637 0.10076 Eigenvalues --- 0.10386 0.10544 0.11799 0.24732 0.24920 Eigenvalues --- 0.24979 0.26052 0.26939 0.27511 0.27819 Eigenvalues --- 0.28207 0.31636 0.32324 0.32406 0.33081 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R4 R14 R6 R8 R15 1 -0.32061 0.30721 -0.24228 -0.24154 0.22947 R20 R5 R9 R16 R18 1 0.22852 -0.16919 -0.16642 0.15685 0.15385 RFO step: Lambda0=2.458886037D-09 Lambda=-2.01253030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130060 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 0.00006 0.00000 0.00013 0.00013 2.03330 R2 2.03019 -0.00003 0.00000 -0.00017 -0.00017 2.03001 R3 2.62537 -0.00004 0.00000 0.00037 0.00037 2.62574 R4 3.81228 0.00008 0.00000 -0.00192 -0.00192 3.81035 R5 4.51767 -0.00001 0.00000 -0.00327 -0.00327 4.51439 R6 4.64397 -0.00001 0.00000 -0.00515 -0.00515 4.63883 R7 5.05117 0.00014 0.00000 0.00267 0.00268 5.05385 R8 4.64378 -0.00001 0.00000 -0.00525 -0.00525 4.63853 R9 4.51855 -0.00002 0.00000 -0.00385 -0.00385 4.51469 R10 5.24551 0.00004 0.00000 -0.00023 -0.00023 5.24528 R11 2.03021 -0.00002 0.00000 -0.00022 -0.00022 2.02999 R12 2.03315 0.00008 0.00000 0.00012 0.00012 2.03328 R13 2.62554 -0.00008 0.00000 0.00017 0.00017 2.62571 R14 3.81328 0.00008 0.00000 -0.00253 -0.00253 3.81075 R15 4.64684 -0.00003 0.00000 -0.00699 -0.00700 4.63984 R16 4.51924 -0.00002 0.00000 -0.00460 -0.00460 4.51464 R17 5.05110 0.00012 0.00000 0.00239 0.00240 5.05350 R18 4.52006 -0.00003 0.00000 -0.00511 -0.00511 4.51495 R19 5.24442 0.00003 0.00000 -0.00091 -0.00091 5.24351 R20 4.64668 -0.00003 0.00000 -0.00711 -0.00711 4.63957 R21 2.03325 -0.00001 0.00000 -0.00011 -0.00011 2.03314 R22 5.05071 0.00013 0.00000 0.00254 0.00254 5.05325 R23 5.24327 0.00003 0.00000 -0.00034 -0.00034 5.24294 R24 5.05077 0.00014 0.00000 0.00284 0.00284 5.05361 R25 5.24428 0.00005 0.00000 0.00045 0.00045 5.24473 R26 2.03315 0.00008 0.00000 0.00013 0.00013 2.03328 R27 2.03021 -0.00003 0.00000 -0.00020 -0.00020 2.03001 R28 2.62558 -0.00007 0.00000 0.00017 0.00017 2.62574 R29 2.03018 -0.00004 0.00000 -0.00015 -0.00015 2.03003 R30 2.03317 0.00006 0.00000 0.00014 0.00014 2.03331 R31 2.62540 -0.00004 0.00000 0.00036 0.00036 2.62577 R32 2.03327 -0.00002 0.00000 -0.00012 -0.00012 2.03315 A1 1.98626 0.00000 0.00000 -0.00017 -0.00017 1.98609 A2 2.07526 -0.00003 0.00000 0.00098 0.00098 2.07624 A3 1.49467 -0.00006 0.00000 -0.00144 -0.00144 1.49323 A4 1.52500 -0.00009 0.00000 -0.00355 -0.00356 1.52145 A5 2.29206 -0.00010 0.00000 -0.00262 -0.00263 2.28943 A6 2.07473 0.00005 0.00000 -0.00025 -0.00025 2.07448 A7 2.14273 -0.00005 0.00000 -0.00074 -0.00074 2.14200 A8 1.43621 -0.00005 0.00000 -0.00077 -0.00077 1.43544 A9 2.22042 0.00008 0.00000 0.00298 0.00299 2.22341 A10 1.45935 0.00011 0.00000 0.00269 0.00270 1.46204 A11 0.76087 0.00001 0.00000 0.00070 0.00070 0.76157 A12 0.86048 -0.00002 0.00000 -0.00016 -0.00016 0.86032 A13 0.85194 -0.00002 0.00000 0.00044 0.00044 0.85238 A14 1.98618 0.00000 0.00000 0.00000 -0.00001 1.98617 A15 2.07440 0.00007 0.00000 -0.00002 -0.00002 2.07438 A16 1.43742 -0.00007 0.00000 -0.00141 -0.00141 1.43601 A17 2.14305 -0.00005 0.00000 -0.00102 -0.00102 2.14203 A18 2.07512 -0.00003 0.00000 0.00115 0.00115 2.07627 A19 1.52580 -0.00011 0.00000 -0.00436 -0.00436 1.52144 A20 1.49657 -0.00008 0.00000 -0.00238 -0.00238 1.49419 A21 2.29343 -0.00013 0.00000 -0.00346 -0.00347 2.28997 A22 2.21951 0.00009 0.00000 0.00342 0.00342 2.22294 A23 1.45935 0.00012 0.00000 0.00283 0.00283 1.46217 A24 0.76045 0.00002 0.00000 0.00102 0.00102 0.76147 A25 0.85173 -0.00002 0.00000 0.00062 0.00062 0.85234 A26 0.86033 -0.00002 0.00000 -0.00002 -0.00002 0.86031 A27 2.10577 -0.00013 0.00000 -0.00241 -0.00241 2.10336 A28 2.06134 0.00005 0.00000 0.00077 0.00077 2.06211 A29 1.68230 -0.00011 0.00000 -0.00273 -0.00273 1.67956 A30 1.86921 -0.00010 0.00000 -0.00279 -0.00279 1.86642 A31 2.06124 0.00006 0.00000 0.00083 0.00083 2.06207 A32 1.68223 -0.00011 0.00000 -0.00280 -0.00280 1.67943 A33 1.86959 -0.00010 0.00000 -0.00302 -0.00302 1.86657 A34 1.90560 0.00005 0.00000 0.00195 0.00195 1.90754 A35 1.51071 0.00006 0.00000 0.00203 0.00203 1.51275 A36 1.90616 0.00005 0.00000 0.00184 0.00184 1.90800 A37 1.51132 0.00006 0.00000 0.00197 0.00198 1.51329 A38 0.93728 -0.00009 0.00000 -0.00119 -0.00119 0.93609 A39 1.04012 -0.00008 0.00000 -0.00121 -0.00121 1.03891 A40 1.04007 -0.00007 0.00000 -0.00111 -0.00112 1.03896 A41 0.95902 -0.00006 0.00000 -0.00119 -0.00119 0.95783 A42 0.76042 0.00002 0.00000 0.00106 0.00106 0.76148 A43 0.86026 -0.00001 0.00000 0.00004 0.00004 0.86030 A44 1.49679 -0.00009 0.00000 -0.00240 -0.00240 1.49440 A45 2.14245 -0.00004 0.00000 -0.00065 -0.00065 2.14180 A46 0.85179 -0.00002 0.00000 0.00061 0.00061 0.85240 A47 1.52588 -0.00010 0.00000 -0.00431 -0.00431 1.52157 A48 1.43689 -0.00005 0.00000 -0.00111 -0.00111 1.43578 A49 2.21973 0.00009 0.00000 0.00336 0.00337 2.22310 A50 2.29360 -0.00012 0.00000 -0.00342 -0.00342 2.29017 A51 1.45948 0.00011 0.00000 0.00278 0.00278 1.46226 A52 1.98611 0.00001 0.00000 0.00000 0.00000 1.98611 A53 2.07508 -0.00002 0.00000 0.00115 0.00116 2.07624 A54 2.07460 0.00005 0.00000 -0.00019 -0.00019 2.07440 A55 0.76084 0.00001 0.00000 0.00075 0.00075 0.76159 A56 0.85201 -0.00002 0.00000 0.00043 0.00043 0.85244 A57 1.43565 -0.00004 0.00000 -0.00044 -0.00044 1.43522 A58 1.52510 -0.00008 0.00000 -0.00351 -0.00351 1.52159 A59 2.22065 0.00007 0.00000 0.00292 0.00292 2.22357 A60 0.86041 -0.00002 0.00000 -0.00010 -0.00010 0.86031 A61 2.14210 -0.00004 0.00000 -0.00033 -0.00033 2.14177 A62 1.49491 -0.00006 0.00000 -0.00146 -0.00146 1.49345 A63 2.29225 -0.00010 0.00000 -0.00259 -0.00260 2.28965 A64 1.45949 0.00010 0.00000 0.00264 0.00264 1.46213 A65 1.98620 0.00002 0.00000 -0.00017 -0.00018 1.98602 A66 2.07492 0.00004 0.00000 -0.00041 -0.00041 2.07451 A67 2.07524 -0.00003 0.00000 0.00097 0.00098 2.07621 A68 0.93714 -0.00009 0.00000 -0.00110 -0.00110 0.93604 A69 1.03970 -0.00007 0.00000 -0.00086 -0.00087 1.03884 A70 1.68206 -0.00011 0.00000 -0.00274 -0.00274 1.67932 A71 1.90610 0.00005 0.00000 0.00205 0.00205 1.90815 A72 1.03975 -0.00007 0.00000 -0.00096 -0.00096 1.03880 A73 0.95845 -0.00005 0.00000 -0.00078 -0.00078 0.95767 A74 1.86911 -0.00009 0.00000 -0.00273 -0.00274 1.86638 A75 1.51134 0.00006 0.00000 0.00214 0.00215 1.51349 A76 1.68212 -0.00011 0.00000 -0.00266 -0.00266 1.67946 A77 1.90553 0.00006 0.00000 0.00216 0.00216 1.90769 A78 1.86873 -0.00009 0.00000 -0.00250 -0.00250 1.86623 A79 1.51073 0.00006 0.00000 0.00221 0.00221 1.51294 A80 2.10595 -0.00013 0.00000 -0.00260 -0.00260 2.10335 A81 2.06106 0.00006 0.00000 0.00101 0.00101 2.06207 A82 2.06116 0.00005 0.00000 0.00095 0.00095 2.06211 D1 3.10712 -0.00011 0.00000 -0.00425 -0.00425 3.10287 D2 0.32173 -0.00007 0.00000 -0.00191 -0.00191 0.31982 D3 2.34216 -0.00006 0.00000 -0.00106 -0.00105 2.34110 D4 1.98572 -0.00003 0.00000 -0.00079 -0.00079 1.98493 D5 -0.62446 -0.00005 0.00000 -0.00329 -0.00328 -0.62774 D6 2.87334 -0.00002 0.00000 -0.00095 -0.00095 2.87239 D7 -1.38942 -0.00001 0.00000 -0.00009 -0.00009 -1.38951 D8 -1.74586 0.00002 0.00000 0.00017 0.00017 -1.74569 D9 1.17477 -0.00002 0.00000 -0.00243 -0.00242 1.17235 D10 -1.61062 0.00002 0.00000 -0.00009 -0.00008 -1.61070 D11 0.40981 0.00003 0.00000 0.00077 0.00077 0.41058 D12 0.05337 0.00006 0.00000 0.00103 0.00103 0.05441 D13 0.76482 -0.00005 0.00000 -0.00325 -0.00325 0.76157 D14 -2.02057 -0.00001 0.00000 -0.00091 -0.00091 -2.02148 D15 -0.00014 0.00000 0.00000 -0.00005 -0.00005 -0.00020 D16 -0.35658 0.00003 0.00000 0.00021 0.00021 -0.35637 D17 -2.54659 -0.00003 0.00000 -0.00220 -0.00219 -2.54878 D18 -3.00532 -0.00004 0.00000 -0.00237 -0.00237 -3.00769 D19 -2.15196 -0.00002 0.00000 -0.00274 -0.00274 -2.15470 D20 1.98921 -0.00005 0.00000 -0.00327 -0.00326 1.98594 D21 -0.39435 -0.00001 0.00000 0.00065 0.00065 -0.39370 D22 -0.85308 -0.00002 0.00000 0.00047 0.00047 -0.85261 D23 0.00028 0.00000 0.00000 0.00010 0.00010 0.00038 D24 -2.14174 -0.00003 0.00000 -0.00042 -0.00042 -2.14216 D25 -2.07283 0.00003 0.00000 0.00116 0.00116 -2.07168 D26 -2.53156 0.00002 0.00000 0.00098 0.00098 -2.53058 D27 -1.67820 0.00005 0.00000 0.00061 0.00061 -1.67759 D28 2.46297 0.00002 0.00000 0.00008 0.00008 2.46305 D29 -3.10059 0.00000 0.00000 0.00030 0.00030 -3.10029 D30 2.72387 -0.00001 0.00000 0.00012 0.00012 2.72399 D31 -2.70596 0.00002 0.00000 -0.00025 -0.00025 -2.70621 D32 1.43521 -0.00002 0.00000 -0.00077 -0.00078 1.43443 D33 -2.02660 -0.00005 0.00000 -0.00183 -0.00183 -2.02843 D34 0.62390 0.00005 0.00000 0.00303 0.00303 0.62693 D35 -2.87388 0.00002 0.00000 0.00068 0.00068 -2.87320 D36 1.38828 0.00001 0.00000 -0.00002 -0.00003 1.38826 D37 1.74441 -0.00002 0.00000 -0.00026 -0.00026 1.74416 D38 -3.10873 0.00013 0.00000 0.00507 0.00506 -3.10366 D39 -0.32332 0.00009 0.00000 0.00272 0.00272 -0.32060 D40 -2.34434 0.00008 0.00000 0.00201 0.00201 -2.34233 D41 -1.98822 0.00005 0.00000 0.00178 0.00178 -1.98644 D42 -1.17611 0.00002 0.00000 0.00257 0.00256 -1.17355 D43 1.60930 -0.00002 0.00000 0.00021 0.00021 1.60951 D44 -0.41172 -0.00003 0.00000 -0.00049 -0.00049 -0.41222 D45 -0.05559 -0.00006 0.00000 -0.00072 -0.00072 -0.05632 D46 -0.76483 0.00005 0.00000 0.00321 0.00321 -0.76162 D47 2.02058 0.00001 0.00000 0.00086 0.00086 2.02144 D48 -0.00045 0.00000 0.00000 0.00015 0.00015 -0.00029 D49 0.35568 -0.00003 0.00000 -0.00008 -0.00008 0.35560 D50 2.54697 0.00004 0.00000 0.00222 0.00221 2.54918 D51 3.00559 0.00005 0.00000 0.00240 0.00239 3.00798 D52 2.15350 0.00002 0.00000 0.00255 0.00254 2.15605 D53 -1.98772 0.00005 0.00000 0.00308 0.00308 -1.98464 D54 0.39433 0.00002 0.00000 -0.00063 -0.00063 0.39370 D55 0.85295 0.00002 0.00000 -0.00045 -0.00045 0.85250 D56 0.00086 0.00000 0.00000 -0.00030 -0.00030 0.00056 D57 2.14282 0.00003 0.00000 0.00024 0.00024 2.14306 D58 3.09873 0.00001 0.00000 0.00015 0.00015 3.09888 D59 -2.72583 0.00002 0.00000 0.00033 0.00033 -2.72551 D60 2.70527 -0.00001 0.00000 0.00048 0.00048 2.70575 D61 -1.43596 0.00002 0.00000 0.00101 0.00102 -1.43494 D62 2.07139 -0.00003 0.00000 -0.00100 -0.00100 2.07039 D63 2.53001 -0.00002 0.00000 -0.00083 -0.00083 2.52919 D64 1.67793 -0.00005 0.00000 -0.00068 -0.00067 1.67725 D65 -2.46330 -0.00002 0.00000 -0.00014 -0.00014 -2.46344 D66 2.02791 0.00004 0.00000 0.00165 0.00165 2.02956 D67 1.67748 -0.00004 0.00000 -0.00031 -0.00031 1.67717 D68 2.70479 0.00000 0.00000 0.00087 0.00088 2.70566 D69 2.15308 0.00003 0.00000 0.00292 0.00292 2.15600 D70 0.00028 0.00000 0.00000 0.00010 0.00010 0.00038 D71 -2.46344 -0.00002 0.00000 -0.00008 -0.00008 -2.46352 D72 -1.43613 0.00002 0.00000 0.00110 0.00110 -1.43503 D73 -1.98784 0.00005 0.00000 0.00315 0.00315 -1.98469 D74 2.14254 0.00003 0.00000 0.00033 0.00033 2.14288 D75 2.07119 -0.00002 0.00000 -0.00081 -0.00081 2.07038 D76 3.09849 0.00001 0.00000 0.00038 0.00038 3.09888 D77 2.54679 0.00004 0.00000 0.00243 0.00243 2.54922 D78 0.39398 0.00002 0.00000 -0.00039 -0.00039 0.39359 D79 2.52976 -0.00002 0.00000 -0.00058 -0.00057 2.52918 D80 -2.72613 0.00002 0.00000 0.00061 0.00061 -2.72551 D81 3.00536 0.00005 0.00000 0.00266 0.00266 3.00801 D82 0.85255 0.00003 0.00000 -0.00016 -0.00016 0.85239 D83 0.90314 -0.00002 0.00000 -0.00101 -0.00101 0.90213 D84 -2.70549 0.00001 0.00000 -0.00063 -0.00064 -2.70613 D85 -1.67778 0.00004 0.00000 0.00027 0.00027 -1.67751 D86 -2.15156 -0.00002 0.00000 -0.00309 -0.00309 -2.15466 D87 0.00086 0.00000 0.00000 -0.00030 -0.00030 0.00056 D88 1.43537 -0.00002 0.00000 -0.00085 -0.00085 1.43451 D89 2.46308 0.00001 0.00000 0.00005 0.00005 2.46313 D90 1.98929 -0.00005 0.00000 -0.00331 -0.00331 1.98598 D91 -2.14147 -0.00003 0.00000 -0.00052 -0.00052 -2.14198 D92 -3.10036 0.00000 0.00000 0.00008 0.00008 -3.10028 D93 -2.07265 0.00003 0.00000 0.00098 0.00098 -2.07166 D94 -2.54643 -0.00004 0.00000 -0.00238 -0.00238 -2.54881 D95 -0.39401 -0.00002 0.00000 0.00041 0.00042 -0.39360 D96 2.72416 -0.00001 0.00000 -0.00016 -0.00016 2.72399 D97 -2.53132 0.00002 0.00000 0.00074 0.00074 -2.53057 D98 -3.00510 -0.00004 0.00000 -0.00262 -0.00262 -3.00772 D99 -0.85268 -0.00002 0.00000 0.00017 0.00017 -0.85251 D100 -0.90427 0.00003 0.00000 0.00126 0.00126 -0.90301 D101 -0.41142 -0.00003 0.00000 -0.00068 -0.00068 -0.41210 D102 -0.05523 -0.00006 0.00000 -0.00098 -0.00098 -0.05621 D103 -1.17543 0.00002 0.00000 0.00217 0.00217 -1.17326 D104 1.60935 -0.00001 0.00000 0.00039 0.00039 1.60974 D105 -0.00014 0.00000 0.00000 -0.00005 -0.00005 -0.00020 D106 0.35604 -0.00003 0.00000 -0.00035 -0.00035 0.35569 D107 -0.76415 0.00004 0.00000 0.00280 0.00280 -0.76136 D108 2.02063 0.00001 0.00000 0.00101 0.00101 2.02164 D109 -2.34432 0.00008 0.00000 0.00179 0.00178 -2.34253 D110 -1.98813 0.00005 0.00000 0.00149 0.00149 -1.98665 D111 -3.10833 0.00013 0.00000 0.00464 0.00463 -3.10369 D112 -0.32355 0.00010 0.00000 0.00285 0.00285 -0.32070 D113 1.38816 0.00001 0.00000 0.00003 0.00003 1.38819 D114 1.74434 -0.00002 0.00000 -0.00026 -0.00026 1.74408 D115 0.62415 0.00005 0.00000 0.00289 0.00288 0.62703 D116 -2.87426 0.00002 0.00000 0.00110 0.00110 -2.87316 D117 0.40950 0.00003 0.00000 0.00097 0.00097 0.41046 D118 0.05300 0.00006 0.00000 0.00130 0.00130 0.05430 D119 1.17409 -0.00002 0.00000 -0.00203 -0.00203 1.17206 D120 -1.61067 0.00001 0.00000 -0.00025 -0.00025 -1.61093 D121 -0.00045 0.00000 0.00000 0.00015 0.00015 -0.00029 D122 -0.35694 0.00003 0.00000 0.00049 0.00049 -0.35646 D123 0.76414 -0.00004 0.00000 -0.00284 -0.00284 0.76130 D124 -2.02062 -0.00002 0.00000 -0.00107 -0.00107 -2.02169 D125 -1.38925 -0.00001 0.00000 -0.00019 -0.00019 -1.38945 D126 -1.74575 0.00002 0.00000 0.00014 0.00014 -1.74561 D127 -0.62466 -0.00005 0.00000 -0.00319 -0.00319 -0.62785 D128 2.87376 -0.00002 0.00000 -0.00141 -0.00142 2.87234 D129 2.34216 -0.00006 0.00000 -0.00085 -0.00085 2.34131 D130 1.98566 -0.00003 0.00000 -0.00052 -0.00052 1.98515 D131 3.10675 -0.00011 0.00000 -0.00385 -0.00384 3.10291 D132 0.32199 -0.00008 0.00000 -0.00207 -0.00207 0.31992 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007727 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-1.006015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980708 1.206174 -0.235255 2 1 0 1.296330 2.125026 0.227158 3 1 0 0.849948 1.278903 -1.299021 4 6 0 0.980054 -1.206671 -0.235887 5 1 0 0.848559 -1.278433 -1.299617 6 1 0 1.295757 -2.125956 0.225575 7 1 0 1.773516 -0.000905 1.318196 8 6 0 1.405187 -0.000514 0.307315 9 6 0 -0.980577 -1.206181 0.235750 10 1 0 -1.296906 -2.125283 -0.225648 11 1 0 -0.848921 -1.278084 1.299457 12 6 0 -0.979999 1.206682 0.235172 13 1 0 -0.849008 1.279374 1.298920 14 1 0 -1.295312 2.125693 -0.227133 15 1 0 -1.773786 0.000033 -1.318129 16 6 0 -1.405245 0.000214 -0.307323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 H 1.074238 1.801222 0.000000 4 C 2.412846 3.378557 2.706522 0.000000 5 H 2.706216 3.757003 2.557336 1.074226 0.000000 6 H 3.378567 4.250982 3.757153 1.075965 1.801247 7 H 2.121036 2.436730 3.056257 2.120996 3.056234 8 C 1.389483 2.129835 2.127325 1.389468 2.127238 9 C 3.144510 4.035011 3.447026 2.016560 2.389207 10 H 4.035620 4.999503 4.165284 2.455300 2.544324 11 H 3.445928 4.163301 4.021992 2.389044 3.104291 12 C 2.016351 2.454606 2.389073 3.144515 3.446012 13 H 2.388915 2.542887 3.104151 3.446959 4.022003 14 H 2.454761 2.631157 2.543254 4.035099 4.163470 15 H 3.196034 4.040930 2.918879 3.195469 2.917450 16 C 2.674380 3.478362 2.775681 2.674197 2.774747 6 7 8 9 10 6 H 0.000000 7 H 2.436784 0.000000 8 C 2.129826 1.075893 0.000000 9 C 2.455155 3.195216 2.674065 0.000000 10 H 2.631635 4.040288 3.478505 1.075965 0.000000 11 H 2.543964 2.916969 2.774443 1.074233 1.801217 12 C 4.035546 3.195786 2.674255 2.412863 3.378576 13 H 4.165137 2.918410 2.775391 2.706589 3.757208 14 H 4.999511 4.040812 3.478375 3.378565 4.250976 15 H 4.040414 4.419678 3.570426 2.121008 2.436780 16 C 3.478504 3.570271 2.876858 1.389482 2.129823 11 12 13 14 15 11 H 0.000000 12 C 2.706279 0.000000 13 H 2.557458 1.074245 0.000000 14 H 3.757052 1.075979 1.801189 0.000000 15 H 3.056259 2.121048 3.056285 2.436727 0.000000 16 C 2.127272 1.389496 2.127362 2.129830 1.075896 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975016 -1.206487 0.256397 2 1 0 1.300303 -2.125436 -0.199071 3 1 0 0.821243 -1.279164 1.317084 4 6 0 0.975051 1.206358 0.257000 5 1 0 0.820586 1.278172 1.317634 6 1 0 1.300934 2.125546 -0.197527 7 1 0 1.801610 0.000342 -1.279539 8 6 0 1.411489 0.000071 -0.276866 9 6 0 -0.974913 1.206433 -0.256960 10 1 0 -1.300887 2.125632 0.197478 11 1 0 -0.820246 1.278284 -1.317569 12 6 0 -0.975051 -1.206430 -0.256355 13 1 0 -0.821090 -1.279174 -1.317018 14 1 0 -1.300563 -2.125344 0.199024 15 1 0 -1.801918 0.000469 1.279396 16 6 0 -1.411587 0.000168 0.276803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900349 4.0435427 2.4747660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8538259364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619318402 A.U. after 10 cycles Convg = 0.5791D-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 0.000250012 -0.000103193 -0.000180404 2 1 -0.000057930 0.000051331 0.000024691 3 1 0.000081118 -0.000002111 -0.000043775 4 6 0.000300191 0.000149861 -0.000188436 5 1 0.000088757 -0.000015244 -0.000050119 6 1 -0.000092720 -0.000063440 0.000041798 7 1 0.000160453 0.000001413 -0.000060845 8 6 -0.000039098 -0.000018110 0.000183252 9 6 -0.000313832 0.000151745 0.000197231 10 1 0.000100615 -0.000065122 -0.000047659 11 1 -0.000097352 -0.000010182 0.000046441 12 6 -0.000264240 -0.000104544 0.000190495 13 1 -0.000089309 -0.000007935 0.000039286 14 1 0.000066614 0.000052922 -0.000031256 15 1 -0.000160992 0.000001653 0.000063688 16 6 0.000067713 -0.000019045 -0.000184386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313832 RMS 0.000125109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066359 RMS 0.000020571 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 --- -0.02293 0.01212 0.01733 0.01887 0.02045 Eigenvalues --- 0.02121 0.02395 0.03243 0.03706 0.03934 Eigenvalues --- 0.04010 0.04166 0.04196 0.04481 0.04954 Eigenvalues --- 0.04955 0.05175 0.05365 0.05792 0.05987 Eigenvalues --- 0.06116 0.06822 0.06853 0.09644 0.10044 Eigenvalues --- 0.10350 0.10547 0.11511 0.24746 0.24925 Eigenvalues --- 0.24994 0.25942 0.26949 0.27531 0.27749 Eigenvalues --- 0.28211 0.31626 0.32319 0.32394 0.33080 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R4 R14 R6 R8 R15 1 -0.32080 0.30707 -0.24294 -0.24220 0.22815 R20 R5 R9 R16 R18 1 0.22718 -0.16985 -0.16724 0.15567 0.15251 RFO step: Lambda0=2.578336405D-09 Lambda=-3.89648261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041156 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00002 0.00000 0.00000 0.00000 2.03330 R2 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R3 2.62574 -0.00002 0.00000 -0.00015 -0.00015 2.62560 R4 3.81035 0.00006 0.00000 0.00381 0.00381 3.81416 R5 4.51439 0.00006 0.00000 0.00274 0.00274 4.51713 R6 4.63883 0.00003 0.00000 0.00189 0.00188 4.64071 R7 5.05385 0.00004 0.00000 0.00282 0.00282 5.05667 R8 4.63853 0.00003 0.00000 0.00193 0.00193 4.64046 R9 4.51469 0.00005 0.00000 0.00257 0.00257 4.51726 R10 5.24528 0.00003 0.00000 0.00164 0.00164 5.24691 R11 2.02999 0.00000 0.00000 0.00000 0.00000 2.02999 R12 2.03328 0.00003 0.00000 -0.00001 -0.00001 2.03327 R13 2.62571 -0.00003 0.00000 -0.00017 -0.00017 2.62555 R14 3.81075 0.00007 0.00000 0.00376 0.00376 3.81450 R15 4.63984 0.00002 0.00000 0.00148 0.00148 4.64132 R16 4.51464 0.00006 0.00000 0.00268 0.00268 4.51732 R17 5.05350 0.00003 0.00000 0.00283 0.00284 5.05633 R18 4.51495 0.00006 0.00000 0.00252 0.00252 4.51747 R19 5.24351 0.00003 0.00000 0.00180 0.00180 5.24531 R20 4.63957 0.00002 0.00000 0.00152 0.00152 4.64109 R21 2.03314 0.00000 0.00000 -0.00001 -0.00001 2.03313 R22 5.05325 0.00004 0.00000 0.00292 0.00292 5.05617 R23 5.24294 0.00003 0.00000 0.00205 0.00205 5.24498 R24 5.05361 0.00004 0.00000 0.00290 0.00290 5.05651 R25 5.24473 0.00003 0.00000 0.00190 0.00190 5.24663 R26 2.03328 0.00003 0.00000 -0.00001 0.00000 2.03327 R27 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R28 2.62574 -0.00004 0.00000 -0.00018 -0.00018 2.62556 R29 2.03003 -0.00001 0.00000 0.00000 0.00000 2.03003 R30 2.03331 0.00002 0.00000 0.00000 0.00000 2.03331 R31 2.62577 -0.00002 0.00000 -0.00015 -0.00016 2.62561 R32 2.03315 0.00000 0.00000 -0.00002 -0.00002 2.03313 A1 1.98609 0.00000 0.00000 0.00019 0.00019 1.98628 A2 2.07624 0.00000 0.00000 0.00055 0.00055 2.07680 A3 1.49323 -0.00001 0.00000 -0.00046 -0.00046 1.49276 A4 1.52145 -0.00003 0.00000 -0.00107 -0.00107 1.52037 A5 2.28943 -0.00003 0.00000 -0.00124 -0.00124 2.28819 A6 2.07448 0.00001 0.00000 0.00011 0.00011 2.07459 A7 2.14200 -0.00001 0.00000 -0.00073 -0.00073 2.14126 A8 1.43544 0.00000 0.00000 -0.00017 -0.00017 1.43527 A9 2.22341 0.00001 0.00000 -0.00024 -0.00024 2.22317 A10 1.46204 0.00002 0.00000 0.00021 0.00021 1.46226 A11 0.76157 0.00000 0.00000 -0.00035 -0.00035 0.76122 A12 0.86032 -0.00001 0.00000 -0.00054 -0.00054 0.85978 A13 0.85238 -0.00001 0.00000 -0.00034 -0.00034 0.85205 A14 1.98617 0.00000 0.00000 0.00021 0.00021 1.98638 A15 2.07438 0.00002 0.00000 0.00014 0.00014 2.07452 A16 1.43601 0.00000 0.00000 -0.00027 -0.00027 1.43574 A17 2.14203 -0.00001 0.00000 -0.00074 -0.00074 2.14129 A18 2.07627 0.00000 0.00000 0.00060 0.00060 2.07687 A19 1.52144 -0.00004 0.00000 -0.00126 -0.00126 1.52018 A20 1.49419 -0.00002 0.00000 -0.00074 -0.00074 1.49345 A21 2.28997 -0.00004 0.00000 -0.00148 -0.00148 2.28849 A22 2.22294 0.00001 0.00000 -0.00015 -0.00015 2.22279 A23 1.46217 0.00002 0.00000 0.00021 0.00021 1.46239 A24 0.76147 0.00000 0.00000 -0.00031 -0.00031 0.76116 A25 0.85234 -0.00001 0.00000 -0.00030 -0.00030 0.85204 A26 0.86031 -0.00001 0.00000 -0.00053 -0.00053 0.85977 A27 2.10336 -0.00003 0.00000 -0.00013 -0.00013 2.10323 A28 2.06211 0.00002 0.00000 0.00024 0.00024 2.06235 A29 1.67956 -0.00002 0.00000 -0.00022 -0.00022 1.67934 A30 1.86642 -0.00002 0.00000 -0.00024 -0.00024 1.86618 A31 2.06207 0.00002 0.00000 0.00023 0.00023 2.06230 A32 1.67943 -0.00002 0.00000 -0.00021 -0.00021 1.67922 A33 1.86657 -0.00002 0.00000 -0.00026 -0.00026 1.86631 A34 1.90754 0.00002 0.00000 0.00056 0.00056 1.90811 A35 1.51275 0.00002 0.00000 0.00075 0.00075 1.51349 A36 1.90800 0.00002 0.00000 0.00053 0.00053 1.90853 A37 1.51329 0.00002 0.00000 0.00070 0.00070 1.51399 A38 0.93609 -0.00003 0.00000 -0.00070 -0.00070 0.93539 A39 1.03891 -0.00003 0.00000 -0.00074 -0.00074 1.03818 A40 1.03896 -0.00003 0.00000 -0.00074 -0.00074 1.03822 A41 0.95783 -0.00003 0.00000 -0.00070 -0.00070 0.95713 A42 0.76148 0.00000 0.00000 -0.00029 -0.00029 0.76119 A43 0.86030 -0.00001 0.00000 -0.00053 -0.00053 0.85977 A44 1.49440 -0.00003 0.00000 -0.00076 -0.00076 1.49363 A45 2.14180 0.00000 0.00000 -0.00063 -0.00063 2.14117 A46 0.85240 -0.00001 0.00000 -0.00032 -0.00032 0.85207 A47 1.52157 -0.00004 0.00000 -0.00127 -0.00127 1.52029 A48 1.43578 0.00000 0.00000 -0.00018 -0.00018 1.43560 A49 2.22310 0.00001 0.00000 -0.00019 -0.00019 2.22291 A50 2.29017 -0.00004 0.00000 -0.00152 -0.00152 2.28866 A51 1.46226 0.00002 0.00000 0.00019 0.00019 1.46244 A52 1.98611 0.00000 0.00000 0.00018 0.00018 1.98629 A53 2.07624 0.00000 0.00000 0.00062 0.00062 2.07686 A54 2.07440 0.00001 0.00000 0.00013 0.00013 2.07454 A55 0.76159 0.00000 0.00000 -0.00034 -0.00034 0.76125 A56 0.85244 -0.00001 0.00000 -0.00036 -0.00036 0.85208 A57 1.43522 0.00001 0.00000 -0.00008 -0.00008 1.43514 A58 1.52159 -0.00003 0.00000 -0.00109 -0.00109 1.52049 A59 2.22357 0.00000 0.00000 -0.00029 -0.00029 2.22328 A60 0.86031 -0.00001 0.00000 -0.00054 -0.00054 0.85978 A61 2.14177 0.00000 0.00000 -0.00061 -0.00061 2.14116 A62 1.49345 -0.00002 0.00000 -0.00050 -0.00050 1.49295 A63 2.28965 -0.00003 0.00000 -0.00129 -0.00129 2.28836 A64 1.46213 0.00002 0.00000 0.00019 0.00019 1.46231 A65 1.98602 0.00001 0.00000 0.00016 0.00016 1.98619 A66 2.07451 0.00000 0.00000 0.00010 0.00010 2.07462 A67 2.07621 0.00000 0.00000 0.00058 0.00058 2.07679 A68 0.93604 -0.00002 0.00000 -0.00066 -0.00066 0.93537 A69 1.03884 -0.00002 0.00000 -0.00065 -0.00065 1.03818 A70 1.67932 -0.00002 0.00000 -0.00018 -0.00018 1.67914 A71 1.90815 0.00002 0.00000 0.00055 0.00055 1.90871 A72 1.03880 -0.00003 0.00000 -0.00066 -0.00066 1.03814 A73 0.95767 -0.00002 0.00000 -0.00058 -0.00058 0.95709 A74 1.86638 -0.00001 0.00000 -0.00016 -0.00016 1.86622 A75 1.51349 0.00002 0.00000 0.00071 0.00071 1.51420 A76 1.67946 -0.00002 0.00000 -0.00019 -0.00019 1.67927 A77 1.90769 0.00002 0.00000 0.00059 0.00059 1.90829 A78 1.86623 -0.00001 0.00000 -0.00014 -0.00014 1.86609 A79 1.51294 0.00002 0.00000 0.00076 0.00076 1.51370 A80 2.10335 -0.00003 0.00000 -0.00020 -0.00020 2.10315 A81 2.06207 0.00002 0.00000 0.00029 0.00029 2.06236 A82 2.06211 0.00002 0.00000 0.00030 0.00030 2.06241 D1 3.10287 -0.00002 0.00000 -0.00068 -0.00068 3.10219 D2 0.31982 -0.00005 0.00000 -0.00179 -0.00179 0.31803 D3 2.34110 -0.00003 0.00000 -0.00116 -0.00116 2.33994 D4 1.98493 -0.00002 0.00000 -0.00095 -0.00095 1.98398 D5 -0.62774 0.00000 0.00000 0.00094 0.00094 -0.62680 D6 2.87239 -0.00002 0.00000 -0.00017 -0.00017 2.87223 D7 -1.38951 -0.00001 0.00000 0.00046 0.00046 -1.38906 D8 -1.74569 0.00000 0.00000 0.00067 0.00067 -1.74502 D9 1.17235 0.00002 0.00000 0.00061 0.00061 1.17296 D10 -1.61070 -0.00001 0.00000 -0.00050 -0.00050 -1.61120 D11 0.41058 0.00001 0.00000 0.00013 0.00013 0.41071 D12 0.05441 0.00002 0.00000 0.00034 0.00034 0.05475 D13 0.76157 0.00001 0.00000 0.00047 0.00047 0.76204 D14 -2.02148 -0.00002 0.00000 -0.00064 -0.00064 -2.02212 D15 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D16 -0.35637 0.00001 0.00000 0.00019 0.00019 -0.35618 D17 -2.54878 -0.00001 0.00000 -0.00061 -0.00061 -2.54939 D18 -3.00769 -0.00001 0.00000 -0.00061 -0.00061 -3.00829 D19 -2.15470 0.00000 0.00000 -0.00039 -0.00039 -2.15509 D20 1.98594 -0.00002 0.00000 -0.00083 -0.00083 1.98511 D21 -0.39370 -0.00001 0.00000 -0.00018 -0.00018 -0.39388 D22 -0.85261 -0.00001 0.00000 -0.00018 -0.00018 -0.85278 D23 0.00038 0.00000 0.00000 0.00004 0.00004 0.00042 D24 -2.14216 -0.00002 0.00000 -0.00040 -0.00040 -2.14256 D25 -2.07168 0.00001 0.00000 0.00013 0.00013 -2.07154 D26 -2.53058 0.00000 0.00000 0.00014 0.00014 -2.53045 D27 -1.67759 0.00002 0.00000 0.00035 0.00035 -1.67725 D28 2.46305 0.00000 0.00000 -0.00009 -0.00009 2.46296 D29 -3.10029 0.00000 0.00000 0.00020 0.00020 -3.10009 D30 2.72399 0.00000 0.00000 0.00020 0.00020 2.72419 D31 -2.70621 0.00001 0.00000 0.00042 0.00042 -2.70579 D32 1.43443 -0.00001 0.00000 -0.00002 -0.00002 1.43441 D33 -2.02843 -0.00001 0.00000 -0.00030 -0.00030 -2.02874 D34 0.62693 0.00000 0.00000 -0.00086 -0.00086 0.62607 D35 -2.87320 0.00003 0.00000 0.00025 0.00025 -2.87295 D36 1.38826 0.00001 0.00000 -0.00033 -0.00033 1.38793 D37 1.74416 0.00000 0.00000 -0.00052 -0.00052 1.74364 D38 -3.10366 0.00003 0.00000 0.00095 0.00095 -3.10271 D39 -0.32060 0.00006 0.00000 0.00206 0.00206 -0.31854 D40 -2.34233 0.00004 0.00000 0.00148 0.00148 -2.34085 D41 -1.98644 0.00003 0.00000 0.00129 0.00129 -1.98514 D42 -1.17355 -0.00002 0.00000 -0.00049 -0.00049 -1.17404 D43 1.60951 0.00001 0.00000 0.00061 0.00061 1.61013 D44 -0.41222 -0.00001 0.00000 0.00003 0.00003 -0.41218 D45 -0.05632 -0.00002 0.00000 -0.00015 -0.00015 -0.05647 D46 -0.76162 -0.00001 0.00000 -0.00046 -0.00046 -0.76208 D47 2.02144 0.00002 0.00000 0.00065 0.00065 2.02208 D48 -0.00029 0.00000 0.00000 0.00006 0.00006 -0.00023 D49 0.35560 -0.00001 0.00000 -0.00012 -0.00012 0.35548 D50 2.54918 0.00001 0.00000 0.00056 0.00056 2.54975 D51 3.00798 0.00001 0.00000 0.00057 0.00057 3.00855 D52 2.15605 0.00000 0.00000 0.00026 0.00026 2.15630 D53 -1.98464 0.00002 0.00000 0.00071 0.00071 -1.98394 D54 0.39370 0.00001 0.00000 0.00018 0.00018 0.39388 D55 0.85250 0.00002 0.00000 0.00019 0.00019 0.85269 D56 0.00056 0.00000 0.00000 -0.00012 -0.00012 0.00044 D57 2.14306 0.00002 0.00000 0.00033 0.00033 2.14338 D58 3.09888 0.00000 0.00000 -0.00003 -0.00003 3.09886 D59 -2.72551 0.00001 0.00000 -0.00002 -0.00002 -2.72552 D60 2.70575 -0.00001 0.00000 -0.00033 -0.00033 2.70541 D61 -1.43494 0.00001 0.00000 0.00012 0.00012 -1.43483 D62 2.07039 0.00000 0.00000 -0.00001 -0.00001 2.07038 D63 2.52919 0.00000 0.00000 0.00000 0.00000 2.52919 D64 1.67725 -0.00002 0.00000 -0.00031 -0.00031 1.67694 D65 -2.46344 0.00000 0.00000 0.00014 0.00014 -2.46330 D66 2.02956 0.00001 0.00000 0.00018 0.00018 2.02975 D67 1.67717 -0.00001 0.00000 -0.00019 -0.00019 1.67698 D68 2.70566 -0.00001 0.00000 -0.00019 -0.00019 2.70548 D69 2.15600 0.00000 0.00000 0.00041 0.00041 2.15641 D70 0.00038 0.00000 0.00000 0.00004 0.00004 0.00042 D71 -2.46352 0.00000 0.00000 0.00017 0.00017 -2.46335 D72 -1.43503 0.00001 0.00000 0.00018 0.00017 -1.43485 D73 -1.98469 0.00002 0.00000 0.00077 0.00077 -1.98392 D74 2.14288 0.00002 0.00000 0.00040 0.00040 2.14327 D75 2.07038 0.00000 0.00000 0.00005 0.00005 2.07043 D76 3.09888 0.00000 0.00000 0.00005 0.00005 3.09893 D77 2.54922 0.00001 0.00000 0.00065 0.00065 2.54986 D78 0.39359 0.00001 0.00000 0.00028 0.00028 0.39387 D79 2.52918 0.00000 0.00000 0.00007 0.00007 2.52925 D80 -2.72551 0.00001 0.00000 0.00008 0.00008 -2.72543 D81 3.00801 0.00002 0.00000 0.00067 0.00067 3.00869 D82 0.85239 0.00002 0.00000 0.00030 0.00030 0.85269 D83 0.90213 -0.00001 0.00000 0.00024 0.00024 0.90237 D84 -2.70613 0.00001 0.00000 0.00027 0.00027 -2.70585 D85 -1.67751 0.00002 0.00000 0.00023 0.00023 -1.67727 D86 -2.15466 0.00000 0.00000 -0.00054 -0.00054 -2.15519 D87 0.00056 0.00000 0.00000 -0.00012 -0.00012 0.00044 D88 1.43451 -0.00001 0.00000 -0.00007 -0.00007 1.43444 D89 2.46313 0.00000 0.00000 -0.00011 -0.00011 2.46302 D90 1.98598 -0.00002 0.00000 -0.00088 -0.00088 1.98510 D91 -2.14198 -0.00002 0.00000 -0.00047 -0.00047 -2.14245 D92 -3.10028 0.00000 0.00000 0.00012 0.00012 -3.10016 D93 -2.07166 0.00001 0.00000 0.00008 0.00008 -2.07158 D94 -2.54881 -0.00001 0.00000 -0.00069 -0.00069 -2.54950 D95 -0.39360 -0.00001 0.00000 -0.00027 -0.00027 -0.39387 D96 2.72399 0.00000 0.00000 0.00011 0.00011 2.72410 D97 -2.53057 0.00000 0.00000 0.00007 0.00007 -2.53050 D98 -3.00772 -0.00001 0.00000 -0.00070 -0.00070 -3.00842 D99 -0.85251 -0.00001 0.00000 -0.00028 -0.00028 -0.85279 D100 -0.90301 0.00001 0.00000 -0.00015 -0.00015 -0.90316 D101 -0.41210 -0.00001 0.00000 -0.00004 -0.00004 -0.41214 D102 -0.05621 -0.00002 0.00000 -0.00024 -0.00024 -0.05645 D103 -1.17326 -0.00002 0.00000 -0.00066 -0.00066 -1.17392 D104 1.60974 0.00001 0.00000 0.00062 0.00062 1.61036 D105 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00022 D106 0.35569 -0.00001 0.00000 -0.00022 -0.00022 0.35547 D107 -0.76136 -0.00001 0.00000 -0.00063 -0.00063 -0.76199 D108 2.02164 0.00002 0.00000 0.00064 0.00064 2.02228 D109 -2.34253 0.00004 0.00000 0.00145 0.00145 -2.34109 D110 -1.98665 0.00003 0.00000 0.00125 0.00125 -1.98540 D111 -3.10369 0.00003 0.00000 0.00083 0.00083 -3.10286 D112 -0.32070 0.00006 0.00000 0.00211 0.00211 -0.31859 D113 1.38819 0.00001 0.00000 -0.00032 -0.00032 1.38787 D114 1.74408 0.00000 0.00000 -0.00052 -0.00052 1.74356 D115 0.62703 0.00000 0.00000 -0.00094 -0.00094 0.62609 D116 -2.87316 0.00003 0.00000 0.00034 0.00034 -2.87282 D117 0.41046 0.00001 0.00000 0.00020 0.00020 0.41067 D118 0.05430 0.00002 0.00000 0.00043 0.00043 0.05473 D119 1.17206 0.00002 0.00000 0.00078 0.00078 1.17284 D120 -1.61093 -0.00001 0.00000 -0.00050 -0.00050 -1.61143 D121 -0.00029 0.00000 0.00000 0.00006 0.00006 -0.00023 D122 -0.35646 0.00001 0.00000 0.00029 0.00029 -0.35617 D123 0.76130 0.00001 0.00000 0.00064 0.00064 0.76194 D124 -2.02169 -0.00002 0.00000 -0.00064 -0.00064 -2.02232 D125 -1.38945 -0.00001 0.00000 0.00044 0.00044 -1.38901 D126 -1.74561 0.00000 0.00000 0.00067 0.00067 -1.74494 D127 -0.62785 0.00001 0.00000 0.00101 0.00101 -0.62684 D128 2.87234 -0.00002 0.00000 -0.00026 -0.00026 2.87209 D129 2.34131 -0.00003 0.00000 -0.00114 -0.00114 2.34017 D130 1.98515 -0.00002 0.00000 -0.00091 -0.00091 1.98423 D131 3.10291 -0.00002 0.00000 -0.00057 -0.00057 3.10234 D132 0.31992 -0.00005 0.00000 -0.00184 -0.00184 0.31808 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-1.947049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981714 1.206065 -0.235387 2 1 0 1.296278 2.125260 0.227061 3 1 0 0.850533 1.278565 -1.299116 4 6 0 0.981060 -1.206545 -0.235961 5 1 0 0.849207 -1.278183 -1.299653 6 1 0 1.295472 -2.126170 0.225696 7 1 0 1.774889 -0.000873 1.318086 8 6 0 1.405984 -0.000499 0.307424 9 6 0 -0.981578 -1.206028 0.235829 10 1 0 -1.296603 -2.125505 -0.225709 11 1 0 -0.849662 -1.277746 1.299517 12 6 0 -0.981000 1.206546 0.235311 13 1 0 -0.849693 1.278952 1.299043 14 1 0 -1.295239 2.125934 -0.226979 15 1 0 -1.775084 0.000069 -1.318108 16 6 0 -1.405973 0.000229 -0.307523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075977 0.000000 3 H 1.074237 1.801333 0.000000 4 C 2.412611 3.378562 2.706124 0.000000 5 H 2.705866 3.756881 2.556748 1.074224 0.000000 6 H 3.378585 4.251431 3.757026 1.075961 1.801367 7 H 2.121110 2.437180 3.056329 2.121055 3.056300 8 C 1.389405 2.130105 2.127323 1.389379 2.127245 9 C 3.145593 4.035615 3.447591 2.018548 2.390540 10 H 4.036110 4.999704 4.165344 2.456083 2.544762 11 H 3.446620 4.163613 4.022223 2.390462 3.105131 12 C 2.018367 2.455627 2.390433 3.145599 3.446688 13 H 2.390364 2.543733 3.105028 3.447549 4.022241 14 H 2.455758 2.630992 2.543984 4.035720 4.163807 15 H 3.197914 4.041937 2.920407 3.197389 2.919105 16 C 2.675873 3.479037 2.776548 2.675697 2.775698 6 7 8 9 10 6 H 0.000000 7 H 2.437221 0.000000 8 C 2.130110 1.075886 0.000000 9 C 2.455956 3.197154 2.675608 0.000000 10 H 2.631088 4.041217 3.479060 1.075963 0.000000 11 H 2.544507 2.918736 2.775526 1.074234 1.801324 12 C 4.036015 3.197685 2.675790 2.412575 3.378566 13 H 4.165173 2.920059 2.776397 2.706094 3.756983 14 H 4.999709 4.041809 3.479068 3.378542 4.251439 15 H 4.041354 4.421746 3.572331 2.121095 2.437282 16 C 3.479038 3.572183 2.878413 1.389388 2.130118 11 12 13 14 15 11 H 0.000000 12 C 2.705826 0.000000 13 H 2.556698 1.074248 0.000000 14 H 3.756829 1.075980 1.801286 0.000000 15 H 3.056335 2.121148 3.056365 2.437235 0.000000 16 C 2.127271 1.389414 2.127353 2.130110 1.075884 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976036 -1.206373 0.256440 2 1 0 1.300218 -2.125666 -0.199119 3 1 0 0.821953 -1.278820 1.317098 4 6 0 0.976075 1.206238 0.256985 5 1 0 0.821364 1.277928 1.317589 6 1 0 1.300627 2.125765 -0.197799 7 1 0 1.802838 0.000313 -1.279597 8 6 0 1.412251 0.000061 -0.277115 9 6 0 -0.975946 1.206289 -0.256968 10 1 0 -1.300570 2.125863 0.197672 11 1 0 -0.821130 1.277954 -1.317569 12 6 0 -0.976086 -1.206286 -0.256422 13 1 0 -0.821920 -1.278744 -1.317078 14 1 0 -1.300478 -2.125576 0.198999 15 1 0 -1.803090 0.000443 1.279526 16 6 0 -1.412299 0.000162 0.277125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904303 4.0382657 2.4730297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8033508048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321247 A.U. after 8 cycles Convg = 0.4381D-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 0.000095359 -0.000059504 -0.000134704 2 1 -0.000006302 0.000019860 0.000014972 3 1 0.000058991 -0.000001929 -0.000029219 4 6 0.000140804 0.000103325 -0.000136561 5 1 0.000065844 -0.000014128 -0.000035426 6 1 -0.000024544 -0.000030520 0.000027058 7 1 0.000109452 0.000002587 -0.000044882 8 6 -0.000129694 -0.000019192 0.000152614 9 6 -0.000156018 0.000095941 0.000141636 10 1 0.000033027 -0.000030387 -0.000035567 11 1 -0.000068537 -0.000006544 0.000029150 12 6 -0.000111217 -0.000051579 0.000140369 13 1 -0.000060957 -0.000010480 0.000022167 14 1 0.000015296 0.000019832 -0.000023819 15 1 -0.000105076 0.000002579 0.000044811 16 6 0.000143572 -0.000019861 -0.000132599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156018 RMS 0.000079297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042223 RMS 0.000011804 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 --- -0.02290 0.00790 0.01688 0.01766 0.01945 Eigenvalues --- 0.02045 0.02397 0.03244 0.03709 0.03875 Eigenvalues --- 0.04008 0.04164 0.04193 0.04469 0.04952 Eigenvalues --- 0.04953 0.05174 0.05368 0.05789 0.05984 Eigenvalues --- 0.06117 0.06821 0.06850 0.09644 0.10030 Eigenvalues --- 0.10339 0.10547 0.11475 0.24755 0.24931 Eigenvalues --- 0.25002 0.25916 0.26962 0.27545 0.27733 Eigenvalues --- 0.28220 0.31632 0.32323 0.32399 0.33086 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R4 R14 R6 R8 R15 1 -0.31449 0.31342 -0.23946 -0.23871 0.23119 R20 R5 R9 R16 R18 1 0.23023 -0.16609 -0.16378 0.15927 0.15581 RFO step: Lambda0=6.704016052D-09 Lambda=-2.08571527D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039814 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R2 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R3 2.62560 -0.00001 0.00000 -0.00027 -0.00027 2.62532 R4 3.81416 0.00003 0.00000 0.00417 0.00417 3.81833 R5 4.51713 0.00004 0.00000 0.00352 0.00352 4.52066 R6 4.64071 0.00002 0.00000 0.00258 0.00258 4.64329 R7 5.05667 0.00000 0.00000 0.00223 0.00223 5.05890 R8 4.64046 0.00002 0.00000 0.00266 0.00266 4.64313 R9 4.51726 0.00004 0.00000 0.00345 0.00345 4.52071 R10 5.24691 0.00001 0.00000 0.00155 0.00155 5.24847 R11 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R12 2.03327 0.00002 0.00000 0.00005 0.00005 2.03332 R13 2.62555 -0.00003 0.00000 -0.00024 -0.00024 2.62531 R14 3.81450 0.00003 0.00000 0.00389 0.00389 3.81839 R15 4.64132 0.00002 0.00000 0.00214 0.00214 4.64346 R16 4.51732 0.00004 0.00000 0.00349 0.00349 4.52081 R17 5.05633 0.00000 0.00000 0.00217 0.00217 5.05851 R18 4.51747 0.00004 0.00000 0.00342 0.00342 4.52088 R19 5.24531 0.00001 0.00000 0.00193 0.00193 5.24724 R20 4.64109 0.00002 0.00000 0.00221 0.00221 4.64330 R21 2.03313 0.00000 0.00000 -0.00002 -0.00002 2.03311 R22 5.05617 0.00000 0.00000 0.00226 0.00226 5.05842 R23 5.24498 0.00001 0.00000 0.00207 0.00207 5.24706 R24 5.05651 0.00000 0.00000 0.00231 0.00231 5.05882 R25 5.24663 0.00001 0.00000 0.00169 0.00169 5.24832 R26 2.03327 0.00002 0.00000 0.00005 0.00005 2.03332 R27 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R28 2.62556 -0.00003 0.00000 -0.00025 -0.00025 2.62531 R29 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R30 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R31 2.62561 -0.00001 0.00000 -0.00029 -0.00029 2.62533 R32 2.03313 -0.00001 0.00000 -0.00003 -0.00003 2.03310 A1 1.98628 0.00000 0.00000 0.00027 0.00027 1.98655 A2 2.07680 -0.00001 0.00000 0.00028 0.00028 2.07708 A3 1.49276 0.00000 0.00000 -0.00029 -0.00029 1.49248 A4 1.52037 -0.00001 0.00000 -0.00061 -0.00061 1.51977 A5 2.28819 -0.00001 0.00000 -0.00092 -0.00092 2.28727 A6 2.07459 0.00001 0.00000 0.00025 0.00025 2.07484 A7 2.14126 0.00000 0.00000 -0.00052 -0.00052 2.14075 A8 1.43527 0.00001 0.00000 0.00006 0.00006 1.43532 A9 2.22317 0.00000 0.00000 -0.00075 -0.00075 2.22242 A10 1.46226 0.00000 0.00000 -0.00015 -0.00015 1.46210 A11 0.76122 0.00000 0.00000 -0.00044 -0.00044 0.76078 A12 0.85978 -0.00001 0.00000 -0.00052 -0.00052 0.85926 A13 0.85205 0.00000 0.00000 -0.00042 -0.00042 0.85163 A14 1.98638 0.00000 0.00000 0.00020 0.00020 1.98659 A15 2.07452 0.00001 0.00000 0.00028 0.00028 2.07480 A16 1.43574 0.00000 0.00000 0.00005 0.00005 1.43579 A17 2.14129 0.00000 0.00000 -0.00041 -0.00041 2.14088 A18 2.07687 -0.00001 0.00000 0.00027 0.00027 2.07714 A19 1.52018 -0.00001 0.00000 -0.00068 -0.00068 1.51950 A20 1.49345 -0.00001 0.00000 -0.00051 -0.00051 1.49294 A21 2.28849 -0.00002 0.00000 -0.00105 -0.00105 2.28744 A22 2.22279 0.00000 0.00000 -0.00061 -0.00061 2.22218 A23 1.46239 0.00001 0.00000 -0.00014 -0.00014 1.46225 A24 0.76116 0.00000 0.00000 -0.00041 -0.00041 0.76075 A25 0.85204 0.00000 0.00000 -0.00037 -0.00037 0.85167 A26 0.85977 -0.00001 0.00000 -0.00049 -0.00049 0.85928 A27 2.10323 -0.00001 0.00000 -0.00001 -0.00001 2.10322 A28 2.06235 0.00001 0.00000 0.00030 0.00030 2.06265 A29 1.67934 -0.00001 0.00000 0.00016 0.00016 1.67950 A30 1.86618 -0.00001 0.00000 0.00019 0.00019 1.86637 A31 2.06230 0.00001 0.00000 0.00029 0.00029 2.06259 A32 1.67922 -0.00001 0.00000 0.00013 0.00013 1.67934 A33 1.86631 -0.00001 0.00000 0.00012 0.00012 1.86643 A34 1.90811 0.00001 0.00000 0.00049 0.00049 1.90860 A35 1.51349 0.00001 0.00000 0.00066 0.00066 1.51415 A36 1.90853 0.00001 0.00000 0.00044 0.00044 1.90897 A37 1.51399 0.00001 0.00000 0.00059 0.00059 1.51459 A38 0.93539 -0.00001 0.00000 -0.00056 -0.00056 0.93483 A39 1.03818 -0.00002 0.00000 -0.00061 -0.00061 1.03756 A40 1.03822 -0.00001 0.00000 -0.00062 -0.00062 1.03760 A41 0.95713 -0.00002 0.00000 -0.00060 -0.00060 0.95653 A42 0.76119 0.00000 0.00000 -0.00042 -0.00042 0.76077 A43 0.85977 -0.00001 0.00000 -0.00049 -0.00049 0.85929 A44 1.49363 -0.00001 0.00000 -0.00057 -0.00057 1.49306 A45 2.14117 0.00000 0.00000 -0.00035 -0.00035 2.14082 A46 0.85207 -0.00001 0.00000 -0.00039 -0.00039 0.85169 A47 1.52029 -0.00001 0.00000 -0.00072 -0.00072 1.51958 A48 1.43560 0.00001 0.00000 0.00011 0.00011 1.43571 A49 2.22291 0.00000 0.00000 -0.00066 -0.00066 2.22225 A50 2.28866 -0.00002 0.00000 -0.00110 -0.00110 2.28755 A51 1.46244 0.00001 0.00000 -0.00017 -0.00017 1.46228 A52 1.98629 0.00000 0.00000 0.00023 0.00023 1.98652 A53 2.07686 0.00000 0.00000 0.00029 0.00029 2.07716 A54 2.07454 0.00001 0.00000 0.00025 0.00025 2.07478 A55 0.76125 0.00000 0.00000 -0.00045 -0.00045 0.76080 A56 0.85208 0.00000 0.00000 -0.00044 -0.00044 0.85164 A57 1.43514 0.00001 0.00000 0.00012 0.00012 1.43526 A58 1.52049 -0.00001 0.00000 -0.00064 -0.00064 1.51985 A59 2.22328 0.00000 0.00000 -0.00080 -0.00080 2.22248 A60 0.85978 -0.00001 0.00000 -0.00051 -0.00051 0.85926 A61 2.14116 0.00001 0.00000 -0.00046 -0.00046 2.14070 A62 1.49295 -0.00001 0.00000 -0.00036 -0.00036 1.49259 A63 2.28836 -0.00001 0.00000 -0.00098 -0.00098 2.28738 A64 1.46231 0.00000 0.00000 -0.00018 -0.00018 1.46213 A65 1.98619 0.00001 0.00000 0.00031 0.00031 1.98649 A66 2.07462 0.00000 0.00000 0.00021 0.00021 2.07483 A67 2.07679 0.00000 0.00000 0.00031 0.00031 2.07710 A68 0.93537 -0.00001 0.00000 -0.00054 -0.00054 0.93483 A69 1.03818 -0.00001 0.00000 -0.00058 -0.00058 1.03761 A70 1.67914 0.00000 0.00000 0.00016 0.00016 1.67931 A71 1.90871 0.00001 0.00000 0.00043 0.00043 1.90913 A72 1.03814 -0.00001 0.00000 -0.00057 -0.00057 1.03757 A73 0.95709 -0.00001 0.00000 -0.00054 -0.00054 0.95655 A74 1.86622 0.00000 0.00000 0.00019 0.00019 1.86641 A75 1.51420 0.00001 0.00000 0.00056 0.00056 1.51476 A76 1.67927 -0.00001 0.00000 0.00019 0.00019 1.67947 A77 1.90829 0.00001 0.00000 0.00048 0.00048 1.90876 A78 1.86609 0.00000 0.00000 0.00026 0.00026 1.86635 A79 1.51370 0.00001 0.00000 0.00063 0.00063 1.51433 A80 2.10315 -0.00001 0.00000 0.00000 0.00000 2.10315 A81 2.06236 0.00001 0.00000 0.00029 0.00029 2.06265 A82 2.06241 0.00001 0.00000 0.00030 0.00030 2.06271 D1 3.10219 0.00000 0.00000 -0.00004 -0.00004 3.10215 D2 0.31803 -0.00003 0.00000 -0.00188 -0.00188 0.31615 D3 2.33994 -0.00001 0.00000 -0.00108 -0.00108 2.33886 D4 1.98398 -0.00001 0.00000 -0.00088 -0.00088 1.98309 D5 -0.62680 0.00000 0.00000 0.00151 0.00151 -0.62529 D6 2.87223 -0.00002 0.00000 -0.00033 -0.00033 2.87189 D7 -1.38906 -0.00001 0.00000 0.00047 0.00047 -1.38858 D8 -1.74502 -0.00001 0.00000 0.00066 0.00066 -1.74435 D9 1.17296 0.00002 0.00000 0.00126 0.00126 1.17422 D10 -1.61120 -0.00001 0.00000 -0.00059 -0.00059 -1.61178 D11 0.41071 0.00001 0.00000 0.00022 0.00022 0.41093 D12 0.05475 0.00001 0.00000 0.00041 0.00041 0.05516 D13 0.76204 0.00001 0.00000 0.00107 0.00107 0.76310 D14 -2.02212 -0.00001 0.00000 -0.00078 -0.00078 -2.02290 D15 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00019 D16 -0.35618 0.00000 0.00000 0.00022 0.00022 -0.35596 D17 -2.54939 0.00000 0.00000 -0.00025 -0.00025 -2.54964 D18 -3.00829 0.00000 0.00000 -0.00025 -0.00025 -3.00854 D19 -2.15509 0.00001 0.00000 0.00012 0.00012 -2.15498 D20 1.98511 0.00000 0.00000 -0.00044 -0.00044 1.98467 D21 -0.39388 -0.00001 0.00000 -0.00042 -0.00042 -0.39430 D22 -0.85278 -0.00001 0.00000 -0.00041 -0.00041 -0.85320 D23 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 D24 -2.14256 -0.00001 0.00000 -0.00061 -0.00061 -2.14317 D25 -2.07154 0.00000 0.00000 0.00007 0.00007 -2.07148 D26 -2.53045 0.00000 0.00000 0.00007 0.00007 -2.53038 D27 -1.67725 0.00001 0.00000 0.00043 0.00043 -1.67681 D28 2.46296 0.00000 0.00000 -0.00012 -0.00012 2.46284 D29 -3.10009 0.00000 0.00000 0.00023 0.00023 -3.09986 D30 2.72419 0.00000 0.00000 0.00023 0.00023 2.72442 D31 -2.70579 0.00001 0.00000 0.00060 0.00060 -2.70520 D32 1.43441 0.00000 0.00000 0.00004 0.00004 1.43445 D33 -2.02874 -0.00001 0.00000 -0.00016 -0.00016 -2.02890 D34 0.62607 0.00000 0.00000 -0.00126 -0.00126 0.62481 D35 -2.87295 0.00002 0.00000 0.00059 0.00059 -2.87236 D36 1.38793 0.00001 0.00000 -0.00013 -0.00013 1.38779 D37 1.74364 0.00001 0.00000 -0.00029 -0.00029 1.74335 D38 -3.10271 0.00001 0.00000 0.00018 0.00018 -3.10253 D39 -0.31854 0.00003 0.00000 0.00202 0.00202 -0.31652 D40 -2.34085 0.00002 0.00000 0.00130 0.00130 -2.33955 D41 -1.98514 0.00001 0.00000 0.00115 0.00115 -1.98399 D42 -1.17404 -0.00002 0.00000 -0.00113 -0.00113 -1.17516 D43 1.61013 0.00001 0.00000 0.00072 0.00072 1.61085 D44 -0.41218 -0.00001 0.00000 0.00000 0.00000 -0.41218 D45 -0.05647 -0.00001 0.00000 -0.00015 -0.00015 -0.05662 D46 -0.76208 -0.00001 0.00000 -0.00108 -0.00108 -0.76316 D47 2.02208 0.00001 0.00000 0.00077 0.00077 2.02285 D48 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D49 0.35548 0.00000 0.00000 -0.00010 -0.00010 0.35538 D50 2.54975 0.00000 0.00000 0.00019 0.00019 2.54993 D51 3.00855 0.00000 0.00000 0.00020 0.00020 3.00875 D52 2.15630 -0.00001 0.00000 -0.00033 -0.00033 2.15598 D53 -1.98394 0.00000 0.00000 0.00028 0.00028 -1.98366 D54 0.39388 0.00001 0.00000 0.00041 0.00041 0.39429 D55 0.85269 0.00001 0.00000 0.00042 0.00042 0.85311 D56 0.00044 0.00000 0.00000 -0.00010 -0.00010 0.00034 D57 2.14338 0.00001 0.00000 0.00050 0.00050 2.14388 D58 3.09886 0.00000 0.00000 -0.00001 -0.00001 3.09884 D59 -2.72552 0.00001 0.00000 0.00000 0.00000 -2.72552 D60 2.70541 -0.00001 0.00000 -0.00052 -0.00052 2.70489 D61 -1.43483 0.00000 0.00000 0.00008 0.00008 -1.43475 D62 2.07038 0.00000 0.00000 0.00014 0.00014 2.07052 D63 2.52919 0.00000 0.00000 0.00015 0.00015 2.52934 D64 1.67694 -0.00001 0.00000 -0.00037 -0.00037 1.67657 D65 -2.46330 0.00000 0.00000 0.00023 0.00023 -2.46307 D66 2.02975 0.00000 0.00000 -0.00002 -0.00002 2.02973 D67 1.67698 -0.00001 0.00000 -0.00033 -0.00033 1.67664 D68 2.70548 -0.00001 0.00000 -0.00049 -0.00049 2.70499 D69 2.15641 -0.00001 0.00000 -0.00029 -0.00029 2.15612 D70 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 D71 -2.46335 0.00000 0.00000 0.00025 0.00025 -2.46310 D72 -1.43485 0.00000 0.00000 0.00009 0.00009 -1.43476 D73 -1.98392 0.00000 0.00000 0.00029 0.00029 -1.98363 D74 2.14327 0.00001 0.00000 0.00054 0.00054 2.14381 D75 2.07043 0.00000 0.00000 0.00015 0.00015 2.07058 D76 3.09893 0.00000 0.00000 0.00000 0.00000 3.09893 D77 2.54986 0.00000 0.00000 0.00020 0.00020 2.55006 D78 0.39387 0.00001 0.00000 0.00044 0.00044 0.39431 D79 2.52925 0.00000 0.00000 0.00017 0.00017 2.52942 D80 -2.72543 0.00000 0.00000 0.00001 0.00001 -2.72542 D81 3.00869 0.00000 0.00000 0.00021 0.00021 3.00890 D82 0.85269 0.00001 0.00000 0.00046 0.00046 0.85315 D83 0.90237 0.00000 0.00000 0.00023 0.00023 0.90261 D84 -2.70585 0.00001 0.00000 0.00057 0.00057 -2.70529 D85 -1.67727 0.00001 0.00000 0.00040 0.00040 -1.67688 D86 -2.15519 0.00001 0.00000 0.00009 0.00009 -2.15511 D87 0.00044 0.00000 0.00000 -0.00010 -0.00010 0.00034 D88 1.43444 0.00000 0.00000 0.00003 0.00003 1.43447 D89 2.46302 0.00000 0.00000 -0.00014 -0.00014 2.46288 D90 1.98510 -0.00001 0.00000 -0.00045 -0.00045 1.98465 D91 -2.14245 -0.00001 0.00000 -0.00064 -0.00064 -2.14309 D92 -3.10016 0.00000 0.00000 0.00022 0.00022 -3.09994 D93 -2.07158 0.00000 0.00000 0.00005 0.00005 -2.07153 D94 -2.54950 0.00000 0.00000 -0.00026 -0.00026 -2.54976 D95 -0.39387 -0.00001 0.00000 -0.00045 -0.00045 -0.39431 D96 2.72410 0.00000 0.00000 0.00022 0.00022 2.72433 D97 -2.53050 0.00000 0.00000 0.00005 0.00005 -2.53045 D98 -3.00842 0.00000 0.00000 -0.00026 -0.00026 -3.00868 D99 -0.85279 -0.00001 0.00000 -0.00045 -0.00045 -0.85323 D100 -0.90316 0.00001 0.00000 -0.00015 -0.00015 -0.90331 D101 -0.41214 -0.00001 0.00000 -0.00002 -0.00002 -0.41216 D102 -0.05645 -0.00001 0.00000 -0.00018 -0.00018 -0.05663 D103 -1.17392 -0.00002 0.00000 -0.00121 -0.00121 -1.17512 D104 1.61036 0.00001 0.00000 0.00070 0.00070 1.61106 D105 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00019 D106 0.35547 0.00000 0.00000 -0.00013 -0.00013 0.35534 D107 -0.76199 -0.00001 0.00000 -0.00116 -0.00116 -0.76315 D108 2.02228 0.00001 0.00000 0.00075 0.00075 2.02303 D109 -2.34109 0.00002 0.00000 0.00135 0.00136 -2.33973 D110 -1.98540 0.00002 0.00000 0.00120 0.00120 -1.98420 D111 -3.10286 0.00001 0.00000 0.00017 0.00017 -3.10269 D112 -0.31859 0.00003 0.00000 0.00208 0.00208 -0.31651 D113 1.38787 0.00001 0.00000 -0.00013 -0.00013 1.38773 D114 1.74356 0.00001 0.00000 -0.00029 -0.00029 1.74327 D115 0.62609 0.00000 0.00000 -0.00132 -0.00132 0.62478 D116 -2.87282 0.00002 0.00000 0.00059 0.00059 -2.87223 D117 0.41067 0.00001 0.00000 0.00025 0.00025 0.41091 D118 0.05473 0.00001 0.00000 0.00044 0.00044 0.05517 D119 1.17284 0.00002 0.00000 0.00134 0.00134 1.17418 D120 -1.61143 -0.00001 0.00000 -0.00057 -0.00057 -1.61199 D121 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D122 -0.35617 0.00000 0.00000 0.00025 0.00025 -0.35592 D123 0.76194 0.00001 0.00000 0.00115 0.00115 0.76309 D124 -2.02232 -0.00001 0.00000 -0.00076 -0.00076 -2.02308 D125 -1.38901 -0.00001 0.00000 0.00047 0.00047 -1.38854 D126 -1.74494 0.00000 0.00000 0.00066 0.00066 -1.74428 D127 -0.62684 0.00001 0.00000 0.00157 0.00157 -0.62527 D128 2.87209 -0.00002 0.00000 -0.00034 -0.00034 2.87174 D129 2.34017 -0.00001 0.00000 -0.00113 -0.00113 2.33904 D130 1.98423 -0.00001 0.00000 -0.00094 -0.00094 1.98329 D131 3.10234 0.00000 0.00000 -0.00004 -0.00004 3.10230 D132 0.31808 -0.00003 0.00000 -0.00195 -0.00195 0.31613 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002004 0.001800 NO RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.039479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982760 1.205956 -0.235723 2 1 0 1.296660 2.125335 0.226845 3 1 0 0.851304 1.278250 -1.299436 4 6 0 0.982049 -1.206413 -0.236212 5 1 0 0.850131 -1.278022 -1.299909 6 1 0 1.295662 -2.126199 0.225725 7 1 0 1.775853 -0.000815 1.317983 8 6 0 1.406375 -0.000468 0.307542 9 6 0 -0.982582 -1.205893 0.236090 10 1 0 -1.296765 -2.125542 -0.225739 11 1 0 -0.850653 -1.277541 1.299788 12 6 0 -0.982061 1.206434 0.235658 13 1 0 -0.850530 1.278588 1.299375 14 1 0 -1.295589 2.126017 -0.226767 15 1 0 -1.775981 0.000126 -1.318030 16 6 0 -1.406328 0.000260 -0.307660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074240 1.801508 0.000000 4 C 2.412369 3.378454 2.705752 0.000000 5 H 2.705592 3.756755 2.556273 1.074236 0.000000 6 H 3.378476 4.251535 3.756840 1.075986 1.801517 7 H 2.121154 2.437360 3.056417 2.121111 3.056400 8 C 1.389261 2.130162 2.127347 1.389253 2.127311 9 C 3.146774 4.036349 3.448470 2.020604 2.392349 10 H 4.036733 5.000065 4.165673 2.457214 2.545839 11 H 3.447746 4.164340 4.023020 2.392310 3.106621 12 C 2.020574 2.457037 2.392258 3.146779 3.447814 13 H 2.392228 2.545138 3.106455 3.448421 4.023033 14 H 2.457125 2.631638 2.545285 4.036435 4.164521 15 H 3.199385 4.042806 2.921742 3.198875 2.920696 16 C 2.677054 3.479625 2.777369 2.676847 2.776720 6 7 8 9 10 6 H 0.000000 7 H 2.437389 0.000000 8 C 2.130184 1.075874 0.000000 9 C 2.457126 3.198699 2.676803 0.000000 10 H 2.631444 4.042094 3.479554 1.075988 0.000000 11 H 2.545682 2.920427 2.776624 1.074241 1.801487 12 C 4.036652 3.199214 2.677015 2.412327 3.378459 13 H 4.165506 2.921491 2.777290 2.705672 3.756754 14 H 5.000067 4.042700 3.479660 3.378436 4.251559 15 H 4.042207 4.423132 3.573497 2.121144 2.437461 16 C 3.479523 3.573373 2.879197 1.389255 2.130199 11 12 13 14 15 11 H 0.000000 12 C 2.705508 0.000000 13 H 2.556129 1.074245 0.000000 14 H 3.756666 1.075997 1.801478 0.000000 15 H 3.056409 2.121186 3.056425 2.437425 0.000000 16 C 2.127308 1.389263 2.127345 2.130176 1.075868 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977161 -1.206241 0.256516 2 1 0 1.300562 -2.125714 -0.199272 3 1 0 0.823112 -1.278485 1.317196 4 6 0 0.977118 1.206128 0.256974 5 1 0 0.822649 1.277788 1.317628 6 1 0 1.300735 2.125820 -0.198201 7 1 0 1.803429 0.000288 -1.279995 8 6 0 1.412564 0.000057 -0.277633 9 6 0 -0.977034 1.206154 -0.256966 10 1 0 -1.300700 2.125897 0.198076 11 1 0 -0.822512 1.277752 -1.317621 12 6 0 -0.977200 -1.206173 -0.256508 13 1 0 -0.823116 -1.278377 -1.317191 14 1 0 -1.300741 -2.125662 0.199155 15 1 0 -1.803615 0.000376 1.279951 16 6 0 -1.412577 0.000127 0.277664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906178 4.0334835 2.4715657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7572983790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322348 A.U. after 9 cycles Convg = 0.9597D-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 -0.000024939 0.000010590 -0.000015313 2 1 0.000009167 -0.000002937 -0.000008400 3 1 0.000015146 -0.000006305 -0.000003249 4 6 -0.000015907 0.000002192 -0.000011606 5 1 0.000018697 -0.000001881 -0.000005183 6 1 0.000002615 -0.000000642 -0.000000467 7 1 0.000049153 0.000003093 -0.000027052 8 6 -0.000085520 -0.000003764 0.000067013 9 6 0.000007173 -0.000005088 0.000014577 10 1 0.000003353 0.000001388 -0.000005986 11 1 -0.000018432 0.000001520 0.000002579 12 6 0.000015634 0.000017388 0.000017922 13 1 -0.000014102 -0.000009908 0.000000469 14 1 -0.000003012 -0.000004964 0.000002158 15 1 -0.000043889 0.000002935 0.000023210 16 6 0.000084862 -0.000003618 -0.000050674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085520 RMS 0.000025542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011968 RMS 0.000003528 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02290 0.00815 0.01630 0.01752 0.01952 Eigenvalues --- 0.02046 0.02400 0.03247 0.03711 0.03816 Eigenvalues --- 0.04007 0.04165 0.04192 0.04422 0.04951 Eigenvalues --- 0.04952 0.05172 0.05376 0.05786 0.05982 Eigenvalues --- 0.06118 0.06819 0.06846 0.09643 0.10024 Eigenvalues --- 0.10336 0.10546 0.11452 0.24759 0.24935 Eigenvalues --- 0.25009 0.25927 0.26972 0.27556 0.27743 Eigenvalues --- 0.28229 0.31638 0.32329 0.32404 0.33091 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R14 R4 R6 R8 R15 1 0.31471 -0.31318 -0.23813 -0.23740 0.23277 R20 R5 R9 R16 R18 1 0.23179 -0.16507 -0.16271 0.16044 0.15702 RFO step: Lambda0=8.566526134D-11 Lambda=-6.74854331D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004084 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62532 0.00000 0.00000 0.00000 0.00000 2.62532 R4 3.81833 0.00000 0.00000 0.00006 0.00006 3.81839 R5 4.52066 0.00000 0.00000 0.00020 0.00020 4.52086 R6 4.64329 0.00000 0.00000 0.00001 0.00001 4.64330 R7 5.05890 -0.00001 0.00000 -0.00010 -0.00010 5.05880 R8 4.64313 0.00000 0.00000 0.00004 0.00004 4.64317 R9 4.52071 0.00000 0.00000 0.00021 0.00021 4.52092 R10 5.24847 0.00000 0.00000 -0.00006 -0.00006 5.24841 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.62531 0.00000 0.00000 0.00000 0.00000 2.62531 R14 3.81839 0.00000 0.00000 0.00004 0.00004 3.81842 R15 4.64346 0.00000 0.00000 -0.00005 -0.00005 4.64341 R16 4.52081 0.00000 0.00000 0.00022 0.00022 4.52103 R17 5.05851 -0.00001 0.00000 -0.00008 -0.00008 5.05843 R18 4.52088 0.00001 0.00000 0.00022 0.00022 4.52111 R19 5.24724 0.00000 0.00000 0.00010 0.00010 5.24734 R20 4.64330 0.00000 0.00000 -0.00002 -0.00002 4.64327 R21 2.03311 -0.00001 0.00000 -0.00003 -0.00003 2.03308 R22 5.05842 -0.00001 0.00000 -0.00006 -0.00006 5.05837 R23 5.24706 0.00000 0.00000 0.00011 0.00011 5.24717 R24 5.05882 -0.00001 0.00000 -0.00008 -0.00008 5.05874 R25 5.24832 0.00000 0.00000 -0.00006 -0.00006 5.24826 R26 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R27 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R28 2.62531 0.00000 0.00000 0.00000 0.00000 2.62531 R29 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R30 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R31 2.62533 0.00000 0.00000 0.00000 0.00000 2.62532 R32 2.03310 -0.00001 0.00000 -0.00002 -0.00002 2.03308 A1 1.98655 0.00000 0.00000 0.00001 0.00001 1.98656 A2 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 A3 1.49248 0.00001 0.00000 0.00004 0.00004 1.49252 A4 1.51977 0.00000 0.00000 -0.00002 -0.00002 1.51975 A5 2.28727 0.00000 0.00000 0.00001 0.00001 2.28728 A6 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07483 A7 2.14075 0.00000 0.00000 0.00007 0.00007 2.14082 A8 1.43532 0.00001 0.00000 0.00011 0.00011 1.43543 A9 2.22242 0.00000 0.00000 -0.00007 -0.00007 2.22235 A10 1.46210 0.00000 0.00000 -0.00003 -0.00003 1.46208 A11 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A12 0.85926 0.00000 0.00000 -0.00001 -0.00001 0.85925 A13 0.85163 0.00000 0.00000 0.00001 0.00001 0.85164 A14 1.98659 0.00000 0.00000 -0.00001 -0.00001 1.98657 A15 2.07480 0.00000 0.00000 0.00000 0.00000 2.07480 A16 1.43579 0.00000 0.00000 0.00008 0.00008 1.43587 A17 2.14088 0.00000 0.00000 0.00008 0.00008 2.14096 A18 2.07714 0.00000 0.00000 0.00000 0.00000 2.07713 A19 1.51950 0.00000 0.00000 -0.00002 -0.00002 1.51947 A20 1.49294 0.00000 0.00000 -0.00002 -0.00002 1.49292 A21 2.28744 0.00000 0.00000 -0.00002 -0.00002 2.28742 A22 2.22218 0.00000 0.00000 -0.00003 -0.00003 2.22215 A23 1.46225 0.00000 0.00000 -0.00003 -0.00003 1.46221 A24 0.76075 0.00000 0.00000 -0.00001 -0.00001 0.76075 A25 0.85167 0.00000 0.00000 0.00001 0.00001 0.85168 A26 0.85928 0.00000 0.00000 -0.00001 -0.00001 0.85927 A27 2.10322 0.00000 0.00000 -0.00004 -0.00004 2.10318 A28 2.06265 0.00000 0.00000 0.00006 0.00006 2.06271 A29 1.67950 0.00000 0.00000 0.00003 0.00003 1.67952 A30 1.86637 0.00000 0.00000 0.00003 0.00003 1.86640 A31 2.06259 0.00000 0.00000 0.00007 0.00007 2.06266 A32 1.67934 0.00000 0.00000 0.00003 0.00003 1.67938 A33 1.86643 0.00000 0.00000 0.00002 0.00002 1.86645 A34 1.90860 0.00001 0.00000 0.00018 0.00018 1.90878 A35 1.51415 0.00001 0.00000 0.00018 0.00018 1.51433 A36 1.90897 0.00001 0.00000 0.00014 0.00014 1.90912 A37 1.51459 0.00001 0.00000 0.00014 0.00014 1.51473 A38 0.93483 0.00000 0.00000 0.00001 0.00001 0.93484 A39 1.03756 0.00000 0.00000 -0.00001 -0.00001 1.03755 A40 1.03760 0.00000 0.00000 -0.00001 -0.00001 1.03759 A41 0.95653 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0.00000 -0.00007 -0.00007 2.15591 D53 -1.98366 0.00000 0.00000 0.00006 0.00006 -1.98360 D54 0.39429 0.00000 0.00000 0.00006 0.00006 0.39435 D55 0.85311 0.00000 0.00000 0.00007 0.00007 0.85318 D56 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00032 D57 2.14388 0.00000 0.00000 0.00011 0.00011 2.14399 D58 3.09884 0.00000 0.00000 0.00003 0.00003 3.09887 D59 -2.72552 0.00000 0.00000 0.00005 0.00005 -2.72547 D60 2.70489 0.00000 0.00000 -0.00005 -0.00005 2.70484 D61 -1.43475 0.00000 0.00000 0.00008 0.00008 -1.43467 D62 2.07052 0.00000 0.00000 0.00004 0.00004 2.07056 D63 2.52934 0.00000 0.00000 0.00006 0.00006 2.52940 D64 1.67657 0.00000 0.00000 -0.00004 -0.00004 1.67653 D65 -2.46307 0.00000 0.00000 0.00009 0.00009 -2.46298 D66 2.02973 0.00000 0.00000 -0.00001 -0.00001 2.02972 D67 1.67664 0.00000 0.00000 -0.00006 -0.00006 1.67658 D68 2.70499 0.00000 0.00000 -0.00008 -0.00008 2.70490 D69 2.15612 0.00000 0.00000 -0.00011 -0.00011 2.15600 D70 0.00037 0.00000 0.00000 -0.00004 -0.00004 0.00033 D71 -2.46310 0.00000 0.00000 0.00009 0.00009 -2.46302 D72 -1.43476 0.00000 0.00000 0.00007 0.00007 -1.43470 D73 -1.98363 0.00000 0.00000 0.00003 0.00003 -1.98359 D74 2.14381 0.00000 0.00000 0.00011 0.00011 2.14391 D75 2.07058 0.00000 0.00000 0.00003 0.00003 2.07061 D76 3.09893 0.00000 0.00000 0.00000 0.00000 3.09893 D77 2.55006 0.00000 0.00000 -0.00003 -0.00003 2.55003 D78 0.39431 0.00000 0.00000 0.00004 0.00004 0.39435 D79 2.52942 0.00000 0.00000 0.00004 0.00004 2.52946 D80 -2.72542 0.00000 0.00000 0.00002 0.00002 -2.72540 D81 3.00890 0.00000 0.00000 -0.00002 -0.00002 3.00888 D82 0.85315 0.00000 0.00000 0.00006 0.00006 0.85321 D83 0.90261 0.00000 0.00000 -0.00004 -0.00004 0.90257 D84 -2.70529 0.00000 0.00000 0.00011 0.00011 -2.70517 D85 -1.67688 0.00000 0.00000 0.00009 0.00009 -1.67679 D86 -2.15511 0.00000 0.00000 0.00003 0.00003 -2.15508 D87 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00032 D88 1.43447 0.00000 0.00000 -0.00004 -0.00004 1.43443 D89 2.46288 0.00000 0.00000 -0.00006 -0.00006 2.46282 D90 1.98465 0.00000 0.00000 -0.00013 -0.00013 1.98452 D91 -2.14309 -0.00001 0.00000 -0.00017 -0.00017 -2.14326 D92 -3.09994 0.00000 0.00000 0.00009 0.00009 -3.09985 D93 -2.07153 0.00000 0.00000 0.00007 0.00007 -2.07146 D94 -2.54976 0.00000 0.00000 0.00000 0.00000 -2.54976 D95 -0.39431 0.00000 0.00000 -0.00004 -0.00004 -0.39436 D96 2.72433 0.00000 0.00000 0.00009 0.00009 2.72441 D97 -2.53045 0.00000 0.00000 0.00006 0.00006 -2.53038 D98 -3.00868 0.00000 0.00000 0.00000 0.00000 -3.00868 D99 -0.85323 0.00000 0.00000 -0.00005 -0.00005 -0.85328 D100 -0.90331 0.00001 0.00000 0.00010 0.00010 -0.90321 D101 -0.41216 0.00000 0.00000 0.00000 0.00000 -0.41217 D102 -0.05663 0.00000 0.00000 0.00002 0.00002 -0.05661 D103 -1.17512 0.00000 0.00000 -0.00011 -0.00011 -1.17523 D104 1.61106 0.00001 0.00000 0.00020 0.00020 1.61126 D105 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00017 D106 0.35534 0.00000 0.00000 0.00004 0.00004 0.35538 D107 -0.76315 0.00000 0.00000 -0.00009 -0.00009 -0.76324 D108 2.02303 0.00001 0.00000 0.00022 0.00022 2.02325 D109 -2.33973 0.00000 0.00000 0.00010 0.00010 -2.33963 D110 -1.98420 0.00000 0.00000 0.00012 0.00012 -1.98408 D111 -3.10269 0.00000 0.00000 0.00000 0.00000 -3.10269 D112 -0.31651 0.00001 0.00000 0.00031 0.00031 -0.31620 D113 1.38773 0.00000 0.00000 0.00009 0.00009 1.38783 D114 1.74327 0.00000 0.00000 0.00011 0.00011 1.74338 D115 0.62478 0.00000 0.00000 -0.00001 -0.00001 0.62476 D116 -2.87223 0.00001 0.00000 0.00029 0.00029 -2.87193 D117 0.41091 0.00000 0.00000 0.00011 0.00011 0.41103 D118 0.05517 0.00000 0.00000 0.00011 0.00011 0.05528 D119 1.17418 0.00000 0.00000 0.00019 0.00019 1.17437 D120 -1.61199 -0.00001 0.00000 -0.00012 -0.00012 -1.61211 D121 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00016 D122 -0.35592 0.00000 0.00000 0.00001 0.00001 -0.35591 D123 0.76309 0.00000 0.00000 0.00009 0.00009 0.76318 D124 -2.02308 -0.00001 0.00000 -0.00022 -0.00022 -2.02330 D125 -1.38854 0.00000 0.00000 0.00002 0.00002 -1.38852 D126 -1.74428 0.00000 0.00000 0.00002 0.00002 -1.74426 D127 -0.62527 0.00000 0.00000 0.00009 0.00009 -0.62518 D128 2.87174 -0.00001 0.00000 -0.00022 -0.00022 2.87153 D129 2.33904 0.00000 0.00000 -0.00002 -0.00002 2.33901 D130 1.98329 0.00000 0.00000 -0.00002 -0.00002 1.98327 D131 3.10230 0.00000 0.00000 0.00006 0.00006 3.10236 D132 0.31613 -0.00001 0.00000 -0.00025 -0.00025 0.31588 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-3.370125D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.0206 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3922 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,16) 2.6771 -DE/DX = 0.0 ! ! R8 R(2,12) 2.457 -DE/DX = 0.0 ! ! R9 R(3,12) 2.3923 -DE/DX = 0.0 ! ! R10 R(3,16) 2.7774 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,6) 1.076 -DE/DX = 0.0 ! ! R13 R(4,8) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,9) 2.0206 -DE/DX = 0.0 ! ! R15 R(4,10) 2.4572 -DE/DX = 0.0 ! ! R16 R(4,11) 2.3923 -DE/DX = 0.0 ! ! R17 R(4,16) 2.6768 -DE/DX = 0.0 ! ! R18 R(5,9) 2.3923 -DE/DX = 0.0 ! ! R19 R(5,16) 2.7767 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R22 R(8,9) 2.6768 -DE/DX = 0.0 ! ! R23 R(8,11) 2.7766 -DE/DX = 0.0 ! ! R24 R(8,12) 2.677 -DE/DX = 0.0 ! ! R25 R(8,13) 2.7773 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,16) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(12,14) 1.076 -DE/DX = 0.0 ! ! R31 R(12,16) 1.3893 -DE/DX = 0.0 ! ! R32 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8211 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0079 -DE/DX = 0.0 ! ! A3 A(2,1,13) 85.5125 -DE/DX = 0.0 ! ! A4 A(2,1,14) 87.0763 -DE/DX = 0.0 ! ! A5 A(2,1,16) 131.0509 -DE/DX = 0.0 ! ! A6 A(3,1,8) 118.8795 -DE/DX = 0.0 ! ! A7 A(3,1,13) 122.6558 -DE/DX = 0.0 ! ! A8 A(3,1,14) 82.238 -DE/DX = 0.0 ! ! A9 A(8,1,14) 127.3352 -DE/DX = 0.0 ! ! A10 A(8,1,16) 83.7724 -DE/DX = 0.0 ! ! A11 A(13,1,14) 43.5892 -DE/DX = 0.0 ! ! A12 A(13,1,16) 49.2319 -DE/DX = 0.0 ! ! A13 A(14,1,16) 48.7948 -DE/DX = 0.0 ! ! A14 A(5,4,6) 113.823 -DE/DX = 0.0 ! ! A15 A(5,4,8) 118.8771 -DE/DX = 0.0 ! ! A16 A(5,4,10) 82.2645 -DE/DX = 0.0 ! ! A17 A(5,4,11) 122.6633 -DE/DX = 0.0 ! ! A18 A(6,4,8) 119.0112 -DE/DX = 0.0 ! ! A19 A(6,4,10) 87.0608 -DE/DX = 0.0 ! ! A20 A(6,4,11) 85.5394 -DE/DX = 0.0 ! ! A21 A(6,4,16) 131.0606 -DE/DX = 0.0 ! ! A22 A(8,4,10) 127.3217 -DE/DX = 0.0 ! ! A23 A(8,4,16) 83.7806 -DE/DX = 0.0 ! ! A24 A(10,4,11) 43.5878 -DE/DX = 0.0 ! ! A25 A(10,4,16) 48.7972 -DE/DX = 0.0 ! ! A26 A(11,4,16) 49.2331 -DE/DX = 0.0 ! ! A27 A(1,8,4) 120.5055 -DE/DX = 0.0 ! ! A28 A(1,8,7) 118.1811 -DE/DX = 0.0 ! ! A29 A(1,8,9) 96.228 -DE/DX = 0.0 ! ! A30 A(1,8,11) 106.9351 -DE/DX = 0.0 ! ! A31 A(4,8,7) 118.1778 -DE/DX = 0.0 ! ! A32 A(4,8,12) 96.2192 -DE/DX = 0.0 ! ! A33 A(4,8,13) 106.9386 -DE/DX = 0.0 ! ! A34 A(7,8,9) 109.3548 -DE/DX = 0.0 ! ! A35 A(7,8,11) 86.7545 -DE/DX = 0.0 ! ! A36 A(7,8,12) 109.376 -DE/DX = 0.0 ! ! A37 A(7,8,13) 86.7794 -DE/DX = 0.0 ! ! A38 A(9,8,12) 53.5619 -DE/DX = 0.0 ! ! A39 A(9,8,13) 59.4481 -DE/DX = 0.0 ! ! A40 A(11,8,12) 59.4501 -DE/DX = 0.0 ! ! A41 A(11,8,13) 54.8051 -DE/DX = 0.0 ! ! A42 A(5,9,6) 43.5891 -DE/DX = 0.0 ! ! A43 A(5,9,8) 49.2334 -DE/DX = 0.0 ! ! A44 A(5,9,10) 85.5462 -DE/DX = 0.0 ! ! A45 A(5,9,11) 122.6599 -DE/DX = 0.0 ! ! A46 A(6,9,8) 48.798 -DE/DX = 0.0 ! ! A47 A(6,9,10) 87.0653 -DE/DX = 0.0 ! ! A48 A(6,9,11) 82.2602 -DE/DX = 0.0 ! ! A49 A(6,9,16) 127.3254 -DE/DX = 0.0 ! ! A50 A(8,9,10) 131.0672 -DE/DX = 0.0 ! ! A51 A(8,9,16) 83.7823 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8195 -DE/DX = 0.0 ! ! A53 A(10,9,16) 119.0123 -DE/DX = 0.0 ! ! A54 A(11,9,16) 118.8763 -DE/DX = 0.0 ! ! A55 A(2,12,3) 43.5906 -DE/DX = 0.0 ! ! A56 A(2,12,8) 48.7956 -DE/DX = 0.0 ! ! A57 A(2,12,13) 82.2343 -DE/DX = 0.0 ! ! A58 A(2,12,14) 87.0808 -DE/DX = 0.0 ! ! A59 A(2,12,16) 127.3386 -DE/DX = 0.0 ! ! A60 A(3,12,8) 49.2322 -DE/DX = 0.0 ! ! A61 A(3,12,13) 122.6532 -DE/DX = 0.0 ! ! A62 A(3,12,14) 85.5193 -DE/DX = 0.0 ! ! A63 A(8,12,14) 131.0574 -DE/DX = 0.0 ! ! A64 A(8,12,16) 83.7739 -DE/DX = 0.0 ! ! A65 A(13,12,14) 113.8175 -DE/DX = 0.0 ! ! A66 A(13,12,16) 118.8788 -DE/DX = 0.0 ! ! A67 A(14,12,16) 119.0088 -DE/DX = 0.0 ! ! A68 A(1,16,4) 53.562 -DE/DX = 0.0 ! ! A69 A(1,16,5) 59.4505 -DE/DX = 0.0 ! ! A70 A(1,16,9) 96.2172 -DE/DX = 0.0 ! ! A71 A(1,16,15) 109.3853 -DE/DX = 0.0 ! ! A72 A(3,16,4) 59.4485 -DE/DX = 0.0 ! ! A73 A(3,16,5) 54.8066 -DE/DX = 0.0 ! ! A74 A(3,16,9) 106.9373 -DE/DX = 0.0 ! ! A75 A(3,16,15) 86.7894 -DE/DX = 0.0 ! ! A76 A(4,16,12) 96.2263 -DE/DX = 0.0 ! ! A77 A(4,16,15) 109.3641 -DE/DX = 0.0 ! ! A78 A(5,16,12) 106.9339 -DE/DX = 0.0 ! ! A79 A(5,16,15) 86.7646 -DE/DX = 0.0 ! ! A80 A(9,16,12) 120.5018 -DE/DX = 0.0 ! ! A81 A(9,16,15) 118.1811 -DE/DX = 0.0 ! ! A82 A(12,16,15) 118.1843 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 177.7403 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 18.1141 -DE/DX = 0.0 ! ! D3 D(2,1,8,9) 134.0068 -DE/DX = 0.0 ! ! D4 D(2,1,8,11) 113.6229 -DE/DX = 0.0 ! ! D5 D(3,1,8,4) -35.8266 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) 164.5472 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -79.56 -DE/DX = 0.0 ! ! D8 D(3,1,8,11) -99.944 -DE/DX = 0.0 ! ! D9 D(14,1,8,4) 67.2779 -DE/DX = 0.0 ! ! D10 D(14,1,8,7) -92.3483 -DE/DX = 0.0 ! ! D11 D(14,1,8,9) 23.5444 -DE/DX = 0.0 ! ! D12 D(14,1,8,11) 3.1604 -DE/DX = 0.0 ! ! D13 D(16,1,8,4) 43.7225 -DE/DX = 0.0 ! ! D14 D(16,1,8,7) -115.9037 -DE/DX = 0.0 ! ! D15 D(16,1,8,9) -0.011 -DE/DX = 0.0 ! ! D16 D(16,1,8,11) -20.395 -DE/DX = 0.0 ! ! D17 D(2,1,16,4) -146.0837 -DE/DX = 0.0 ! ! D18 D(2,1,16,5) -172.3767 -DE/DX = 0.0 ! ! D19 D(2,1,16,9) -123.471 -DE/DX = 0.0 ! ! D20 D(2,1,16,15) 113.7134 -DE/DX = 0.0 ! ! D21 D(8,1,16,4) -22.5915 -DE/DX = 0.0 ! ! D22 D(8,1,16,5) -48.8845 -DE/DX = 0.0 ! ! D23 D(8,1,16,9) 0.0212 -DE/DX = 0.0 ! ! D24 D(8,1,16,15) -122.7944 -DE/DX = 0.0 ! ! D25 D(13,1,16,4) -118.6868 -DE/DX = 0.0 ! ! D26 D(13,1,16,5) -144.9798 -DE/DX = 0.0 ! ! D27 D(13,1,16,9) -96.0742 -DE/DX = 0.0 ! ! D28 D(13,1,16,15) 141.1103 -DE/DX = 0.0 ! ! D29 D(14,1,16,4) -177.609 -DE/DX = 0.0 ! ! D30 D(14,1,16,5) 156.098 -DE/DX = 0.0 ! ! D31 D(14,1,16,9) -154.9963 -DE/DX = 0.0 ! ! D32 D(14,1,16,15) 82.1881 -DE/DX = 0.0 ! ! D33 D(1,3,12,16) -116.2472 -DE/DX = 0.0 ! ! D34 D(5,4,8,1) 35.799 -DE/DX = 0.0 ! ! D35 D(5,4,8,7) -164.5742 -DE/DX = 0.0 ! ! D36 D(5,4,8,12) 79.5148 -DE/DX = 0.0 ! ! D37 D(5,4,8,13) 99.8866 -DE/DX = 0.0 ! ! D38 D(6,4,8,1) -177.7622 -DE/DX = 0.0 ! ! D39 D(6,4,8,7) -18.1353 -DE/DX = 0.0 ! ! D40 D(6,4,8,12) -134.0464 -DE/DX = 0.0 ! ! D41 D(6,4,8,13) -113.6745 -DE/DX = 0.0 ! ! D42 D(10,4,8,1) -67.332 -DE/DX = 0.0 ! ! D43 D(10,4,8,7) 92.2949 -DE/DX = 0.0 ! ! D44 D(10,4,8,12) -23.6162 -DE/DX = 0.0 ! ! D45 D(10,4,8,13) -3.2443 -DE/DX = 0.0 ! ! D46 D(16,4,8,1) -43.7258 -DE/DX = 0.0 ! ! D47 D(16,4,8,7) 115.901 -DE/DX = 0.0 ! ! D48 D(16,4,8,12) -0.0101 -DE/DX = 0.0 ! ! D49 D(16,4,8,13) 20.3618 -DE/DX = 0.0 ! ! D50 D(6,4,16,1) 146.1004 -DE/DX = 0.0 ! ! D51 D(6,4,16,3) 172.3889 -DE/DX = 0.0 ! ! D52 D(6,4,16,12) 123.5285 -DE/DX = 0.0 ! ! D53 D(6,4,16,15) -113.6554 -DE/DX = 0.0 ! ! D54 D(8,4,16,1) 22.5912 -DE/DX = 0.0 ! ! D55 D(8,4,16,3) 48.8797 -DE/DX = 0.0 ! ! D56 D(8,4,16,12) 0.0194 -DE/DX = 0.0 ! ! D57 D(8,4,16,15) 122.8354 -DE/DX = 0.0 ! ! D58 D(10,4,16,1) 177.5507 -DE/DX = 0.0 ! ! D59 D(10,4,16,3) -156.1608 -DE/DX = 0.0 ! ! D60 D(10,4,16,12) 154.9788 -DE/DX = 0.0 ! ! D61 D(10,4,16,15) -82.2051 -DE/DX = 0.0 ! ! D62 D(11,4,16,1) 118.6322 -DE/DX = 0.0 ! ! D63 D(11,4,16,3) 144.9207 -DE/DX = 0.0 ! ! D64 D(11,4,16,12) 96.0604 -DE/DX = 0.0 ! ! D65 D(11,4,16,15) -141.1236 -DE/DX = 0.0 ! ! D66 D(4,5,9,16) 116.2949 -DE/DX = 0.0 ! ! D67 D(1,8,9,5) 96.0645 -DE/DX = 0.0 ! ! D68 D(1,8,9,6) 154.9843 -DE/DX = 0.0 ! ! D69 D(1,8,9,10) 123.5365 -DE/DX = 0.0 ! ! D70 D(1,8,9,16) 0.0212 -DE/DX = 0.0 ! ! D71 D(7,8,9,5) -141.1255 -DE/DX = 0.0 ! ! D72 D(7,8,9,6) -82.2057 -DE/DX = 0.0 ! ! D73 D(7,8,9,10) -113.6535 -DE/DX = 0.0 ! ! D74 D(7,8,9,16) 122.8312 -DE/DX = 0.0 ! ! D75 D(12,8,9,5) 118.6357 -DE/DX = 0.0 ! ! D76 D(12,8,9,6) 177.5554 -DE/DX = 0.0 ! ! D77 D(12,8,9,10) 146.1077 -DE/DX = 0.0 ! ! D78 D(12,8,9,16) 22.5923 -DE/DX = 0.0 ! ! D79 D(13,8,9,5) 144.9252 -DE/DX = 0.0 ! ! D80 D(13,8,9,6) -156.1551 -DE/DX = 0.0 ! ! D81 D(13,8,9,10) 172.3972 -DE/DX = 0.0 ! ! D82 D(13,8,9,16) 48.8819 -DE/DX = 0.0 ! ! D83 D(9,8,11,4) 51.7156 -DE/DX = 0.0 ! ! D84 D(4,8,12,2) -155.0015 -DE/DX = 0.0 ! ! D85 D(4,8,12,3) -96.0779 -DE/DX = 0.0 ! ! D86 D(4,8,12,14) -123.4785 -DE/DX = 0.0 ! ! D87 D(4,8,12,16) 0.0194 -DE/DX = 0.0 ! ! D88 D(7,8,12,2) 82.189 -DE/DX = 0.0 ! ! D89 D(7,8,12,3) 141.1126 -DE/DX = 0.0 ! ! D90 D(7,8,12,14) 113.7121 -DE/DX = 0.0 ! ! D91 D(7,8,12,16) -122.7901 -DE/DX = 0.0 ! ! D92 D(9,8,12,2) -177.6135 -DE/DX = 0.0 ! ! D93 D(9,8,12,3) -118.6899 -DE/DX = 0.0 ! ! D94 D(9,8,12,14) -146.0904 -DE/DX = 0.0 ! ! D95 D(9,8,12,16) -22.5926 -DE/DX = 0.0 ! ! D96 D(11,8,12,2) 156.0924 -DE/DX = 0.0 ! ! D97 D(11,8,12,3) -144.9841 -DE/DX = 0.0 ! ! D98 D(11,8,12,14) -172.3846 -DE/DX = 0.0 ! ! D99 D(11,8,12,16) -48.8867 -DE/DX = 0.0 ! ! D100 D(12,8,13,1) -51.7556 -DE/DX = 0.0 ! ! D101 D(6,9,16,1) -23.6153 -DE/DX = 0.0 ! ! D102 D(6,9,16,3) -3.2447 -DE/DX = 0.0 ! ! D103 D(6,9,16,12) -67.3296 -DE/DX = 0.0 ! ! D104 D(6,9,16,15) 92.3069 -DE/DX = 0.0 ! ! D105 D(8,9,16,1) -0.011 -DE/DX = 0.0 ! ! D106 D(8,9,16,3) 20.3596 -DE/DX = 0.0 ! ! D107 D(8,9,16,12) -43.7253 -DE/DX = 0.0 ! ! D108 D(8,9,16,15) 115.9112 -DE/DX = 0.0 ! ! D109 D(10,9,16,1) -134.0568 -DE/DX = 0.0 ! ! D110 D(10,9,16,3) -113.6862 -DE/DX = 0.0 ! ! D111 D(10,9,16,12) -177.7711 -DE/DX = 0.0 ! ! D112 D(10,9,16,15) -18.1346 -DE/DX = 0.0 ! ! D113 D(11,9,16,1) 79.5113 -DE/DX = 0.0 ! ! D114 D(11,9,16,3) 99.8819 -DE/DX = 0.0 ! ! D115 D(11,9,16,12) 35.797 -DE/DX = 0.0 ! ! D116 D(11,9,16,15) -164.5665 -DE/DX = 0.0 ! ! D117 D(2,12,16,4) 23.5436 -DE/DX = 0.0 ! ! D118 D(2,12,16,5) 3.161 -DE/DX = 0.0 ! ! D119 D(2,12,16,9) 67.2755 -DE/DX = 0.0 ! ! D120 D(2,12,16,15) -92.3603 -DE/DX = 0.0 ! ! D121 D(8,12,16,4) -0.0101 -DE/DX = 0.0 ! ! D122 D(8,12,16,5) -20.3927 -DE/DX = 0.0 ! ! D123 D(8,12,16,9) 43.7218 -DE/DX = 0.0 ! ! D124 D(8,12,16,15) -115.914 -DE/DX = 0.0 ! ! D125 D(13,12,16,4) -79.5572 -DE/DX = 0.0 ! ! D126 D(13,12,16,5) -99.9399 -DE/DX = 0.0 ! ! D127 D(13,12,16,9) -35.8254 -DE/DX = 0.0 ! ! D128 D(13,12,16,15) 164.5388 -DE/DX = 0.0 ! ! D129 D(14,12,16,4) 134.017 -DE/DX = 0.0 ! ! D130 D(14,12,16,5) 113.6343 -DE/DX = 0.0 ! ! D131 D(14,12,16,9) 177.7489 -DE/DX = 0.0 ! ! D132 D(14,12,16,15) 18.113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982760 1.205956 -0.235723 2 1 0 1.296660 2.125335 0.226845 3 1 0 0.851304 1.278250 -1.299436 4 6 0 0.982049 -1.206413 -0.236212 5 1 0 0.850131 -1.278022 -1.299909 6 1 0 1.295662 -2.126199 0.225725 7 1 0 1.775853 -0.000815 1.317983 8 6 0 1.406375 -0.000468 0.307542 9 6 0 -0.982582 -1.205893 0.236090 10 1 0 -1.296765 -2.125542 -0.225739 11 1 0 -0.850653 -1.277541 1.299788 12 6 0 -0.982061 1.206434 0.235658 13 1 0 -0.850530 1.278588 1.299375 14 1 0 -1.295589 2.126017 -0.226767 15 1 0 -1.775981 0.000126 -1.318030 16 6 0 -1.406328 0.000260 -0.307660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074240 1.801508 0.000000 4 C 2.412369 3.378454 2.705752 0.000000 5 H 2.705592 3.756755 2.556273 1.074236 0.000000 6 H 3.378476 4.251535 3.756840 1.075986 1.801517 7 H 2.121154 2.437360 3.056417 2.121111 3.056400 8 C 1.389261 2.130162 2.127347 1.389253 2.127311 9 C 3.146774 4.036349 3.448470 2.020604 2.392349 10 H 4.036733 5.000065 4.165673 2.457214 2.545839 11 H 3.447746 4.164340 4.023020 2.392310 3.106621 12 C 2.020574 2.457037 2.392258 3.146779 3.447814 13 H 2.392228 2.545138 3.106455 3.448421 4.023033 14 H 2.457125 2.631638 2.545285 4.036435 4.164521 15 H 3.199385 4.042806 2.921742 3.198875 2.920696 16 C 2.677054 3.479625 2.777369 2.676847 2.776720 6 7 8 9 10 6 H 0.000000 7 H 2.437389 0.000000 8 C 2.130184 1.075874 0.000000 9 C 2.457126 3.198699 2.676803 0.000000 10 H 2.631444 4.042094 3.479554 1.075988 0.000000 11 H 2.545682 2.920427 2.776624 1.074241 1.801487 12 C 4.036652 3.199214 2.677015 2.412327 3.378459 13 H 4.165506 2.921491 2.777290 2.705672 3.756754 14 H 5.000067 4.042700 3.479660 3.378436 4.251559 15 H 4.042207 4.423132 3.573497 2.121144 2.437461 16 C 3.479523 3.573373 2.879197 1.389255 2.130199 11 12 13 14 15 11 H 0.000000 12 C 2.705508 0.000000 13 H 2.556129 1.074245 0.000000 14 H 3.756666 1.075997 1.801478 0.000000 15 H 3.056409 2.121186 3.056425 2.437425 0.000000 16 C 2.127308 1.389263 2.127345 2.130176 1.075868 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977161 -1.206241 0.256516 2 1 0 1.300562 -2.125714 -0.199272 3 1 0 0.823112 -1.278485 1.317196 4 6 0 0.977118 1.206128 0.256974 5 1 0 0.822649 1.277788 1.317628 6 1 0 1.300735 2.125820 -0.198201 7 1 0 1.803429 0.000288 -1.279995 8 6 0 1.412564 0.000057 -0.277633 9 6 0 -0.977034 1.206154 -0.256966 10 1 0 -1.300700 2.125897 0.198076 11 1 0 -0.822512 1.277752 -1.317621 12 6 0 -0.977200 -1.206173 -0.256508 13 1 0 -0.823116 -1.278377 -1.317191 14 1 0 -1.300741 -2.125662 0.199155 15 1 0 -1.803615 0.000376 1.279951 16 6 0 -1.412577 0.000127 0.277664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906178 4.0334835 2.4715657 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03227 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65469 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50788 -0.50750 -0.50300 Alpha occ. eigenvalues -- -0.47905 -0.33707 -0.28111 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28003 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34103 0.37755 0.38020 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41871 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57358 0.87998 0.88840 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09161 1.12116 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26123 1.28951 1.29568 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38370 1.40634 1.41957 1.43377 Alpha virt. eigenvalues -- 1.45974 1.48851 1.61256 1.62752 1.67682 Alpha virt. eigenvalues -- 1.77697 1.95831 2.00068 2.28249 2.30791 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373111 0.387647 0.397062 -0.112833 0.000554 0.003385 2 H 0.387647 0.471760 -0.024074 0.003386 -0.000042 -0.000062 3 H 0.397062 -0.024074 0.474388 0.000552 0.001855 -0.000042 4 C -0.112833 0.003386 0.000552 5.373148 0.397061 0.387648 5 H 0.000554 -0.000042 0.001855 0.397061 0.474393 -0.024069 6 H 0.003385 -0.000062 -0.000042 0.387648 -0.024069 0.471726 7 H -0.042403 -0.002380 0.002275 -0.042413 0.002276 -0.002378 8 C 0.438471 -0.044484 -0.049717 0.438473 -0.049725 -0.044476 9 C -0.018461 0.000187 0.000460 0.093316 -0.020990 -0.010557 10 H 0.000187 0.000000 -0.000011 -0.010553 -0.000563 -0.000291 11 H 0.000461 -0.000011 -0.000005 -0.020995 0.000960 -0.000563 12 C 0.093319 -0.010560 -0.020992 -0.018461 0.000461 0.000187 13 H -0.020997 -0.000565 0.000959 0.000460 -0.000005 -0.000011 14 H -0.010555 -0.000291 -0.000565 0.000187 -0.000011 0.000000 15 H 0.000219 -0.000016 0.000398 0.000215 0.000400 -0.000016 16 C -0.055767 0.001082 -0.006372 -0.055793 -0.006379 0.001082 7 8 9 10 11 12 1 C -0.042403 0.438471 -0.018461 0.000187 0.000461 0.093319 2 H -0.002380 -0.044484 0.000187 0.000000 -0.000011 -0.010560 3 H 0.002275 -0.049717 0.000460 -0.000011 -0.000005 -0.020992 4 C -0.042413 0.438473 0.093316 -0.010553 -0.020995 -0.018461 5 H 0.002276 -0.049725 -0.020990 -0.000563 0.000960 0.000461 6 H -0.002378 -0.044476 -0.010557 -0.000291 -0.000563 0.000187 7 H 0.468835 0.407686 0.000215 -0.000016 0.000400 0.000219 8 C 0.407686 5.303565 -0.055801 0.001082 -0.006382 -0.055774 9 C 0.000215 -0.055801 5.373152 0.387648 0.397065 -0.112846 10 H -0.000016 0.001082 0.387648 0.471731 -0.024074 0.003385 11 H 0.000400 -0.006382 0.397065 -0.024074 0.474406 0.000554 12 C 0.000219 -0.055774 -0.112846 0.003385 0.000554 5.373116 13 H 0.000399 -0.006374 0.000551 -0.000042 0.001856 0.397065 14 H -0.000016 0.001082 0.003386 -0.000062 -0.000042 0.387646 15 H 0.000004 0.000011 -0.042405 -0.002378 0.002275 -0.042395 16 C 0.000011 -0.052644 0.438472 -0.044473 -0.049727 0.438471 13 14 15 16 1 C -0.020997 -0.010555 0.000219 -0.055767 2 H -0.000565 -0.000291 -0.000016 0.001082 3 H 0.000959 -0.000565 0.000398 -0.006372 4 C 0.000460 0.000187 0.000215 -0.055793 5 H -0.000005 -0.000011 0.000400 -0.006379 6 H -0.000011 0.000000 -0.000016 0.001082 7 H 0.000399 -0.000016 0.000004 0.000011 8 C -0.006374 0.001082 0.000011 -0.052644 9 C 0.000551 0.003386 -0.042405 0.438472 10 H -0.000042 -0.000062 -0.002378 -0.044473 11 H 0.001856 -0.000042 0.002275 -0.049727 12 C 0.397065 0.387646 -0.042395 0.438471 13 H 0.474401 -0.024079 0.002275 -0.049719 14 H -0.024079 0.471766 -0.002379 -0.044481 15 H 0.002275 -0.002379 0.468810 0.407685 16 C -0.049719 -0.044481 0.407685 5.303561 Mulliken atomic charges: 1 1 C -0.433401 2 H 0.218423 3 H 0.223828 4 C -0.433398 5 H 0.223824 6 H 0.218439 7 H 0.207286 8 C -0.224993 9 C -0.433393 10 H 0.218431 11 H 0.223822 12 C -0.433396 13 H 0.223825 14 H 0.218414 15 H 0.207297 16 C -0.225009 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 4 C 0.008866 8 C -0.017707 9 C 0.008860 12 C 0.008844 16 C -0.017712 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3821 YY= -35.6404 ZZ= -36.8755 XY= 0.0002 XZ= -2.0243 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4161 YY= 3.3256 ZZ= 2.0905 XY= 0.0002 XZ= -2.0243 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0028 ZZZ= 0.0001 XYY= -0.0004 XXY= 0.0027 XXZ= 0.0009 XZZ= 0.0002 YZZ= -0.0018 YYZ= -0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7075 YYYY= -308.2135 ZZZZ= -86.4986 XXXY= 0.0015 XXXZ= -13.2170 YYYX= 0.0004 YYYZ= 0.0003 ZZZX= -2.6557 ZZZY= 0.0001 XXYY= -111.4885 XXZZ= -73.4737 YYZZ= -68.8250 XXYZ= 0.0001 YYXZ= -4.0274 ZZXY= 0.0001 N-N= 2.317572983790D+02 E-N=-1.001855002683D+03 KE= 2.312266648816D+02 1|1|UNPC-CHWS-LAP77|FTS|RHF|3-21G|C6H10|MC1210|04-Feb-2013|0||# opt=(t s,modredundant) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.982759695,1.205955609,-0.2357233444|H,1.2966603152,2.125335352 2,0.226845086|H,0.8513037314,1.2782503129,-1.2994361025|C,0.9820485537 ,-1.2064131856,-0.2362116722|H,0.8501314731,-1.2780224555,-1.299909482 4|H,1.2956621841,-2.1261990268,0.2257253153|H,1.7758534816,-0.00081526 36,1.3179826592|C,1.4063753817,-0.0004681257,0.30754232|C,-0.982582160 2,-1.2058929955,0.2360895354|H,-1.296765145,-2.1255420414,-0.225739165 8|H,-0.8506525894,-1.2775410898,1.2997877852|C,-0.9820611532,1.2064336 189,0.2356576855|H,-0.8505301784,1.278588278,1.2993754221|H,-1.2955890 617,2.1260165811,-0.2267665134|H,-1.7759814705,0.0001264945,-1.3180298 421|C,-1.4063280574,0.0002599372,-0.3076596859||Version=EM64W-G09RevC. 01|State=1-A|HF=-231.6193223|RMSD=9.597e-009|RMSF=2.554e-005|Dipole=-0 .0000753,-0.0001272,0.0000153|Quadrupole=-4.0881613,2.4725079,1.615653 4,0.0016549,1.3850627,-0.000344|PG=C01 [X(C6H10)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 5 minutes 1.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 22:04:29 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chairts_1\freeze_optimisation_part_d.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.982759695,1.205955609,-0.2357233444 H,0,1.2966603152,2.1253353522,0.226845086 H,0,0.8513037314,1.2782503129,-1.2994361025 C,0,0.9820485537,-1.2064131856,-0.2362116722 H,0,0.8501314731,-1.2780224555,-1.2999094824 H,0,1.2956621841,-2.1261990268,0.2257253153 H,0,1.7758534816,-0.0008152636,1.3179826592 C,0,1.4063753817,-0.0004681257,0.30754232 C,0,-0.9825821602,-1.2058929955,0.2360895354 H,0,-1.296765145,-2.1255420414,-0.2257391658 H,0,-0.8506525894,-1.2775410898,1.2997877852 C,0,-0.9820611532,1.2064336189,0.2356576855 H,0,-0.8505301784,1.278588278,1.2993754221 H,0,-1.2955890617,2.1260165811,-0.2267665134 H,0,-1.7759814705,0.0001264945,-1.3180298421 C,0,-1.4063280574,0.0002599372,-0.3076596859 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.6771 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.457 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.3923 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.7774 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.0206 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.4572 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.6768 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.3923 calculate D2E/DX2 analytically ! ! R19 R(5,16) 2.7767 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.4571 calculate D2E/DX2 analytically ! ! R21 R(7,8) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(8,9) 2.6768 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.7766 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.677 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.7773 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(9,16) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.076 calculate D2E/DX2 analytically ! ! R31 R(12,16) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8211 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.0079 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 85.5125 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 87.0763 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 131.0509 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 118.8795 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 122.6558 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 82.238 calculate D2E/DX2 analytically ! ! A9 A(8,1,14) 127.3352 calculate D2E/DX2 analytically ! ! A10 A(8,1,16) 83.7724 calculate D2E/DX2 analytically ! ! A11 A(13,1,14) 43.5892 calculate D2E/DX2 analytically ! ! A12 A(13,1,16) 49.2319 calculate D2E/DX2 analytically ! ! A13 A(14,1,16) 48.7948 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 113.823 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 118.8771 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 82.2645 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 122.6633 calculate D2E/DX2 analytically ! ! A18 A(6,4,8) 119.0112 calculate D2E/DX2 analytically ! ! A19 A(6,4,10) 87.0608 calculate D2E/DX2 analytically ! ! A20 A(6,4,11) 85.5394 calculate D2E/DX2 analytically ! ! A21 A(6,4,16) 131.0606 calculate D2E/DX2 analytically ! ! A22 A(8,4,10) 127.3217 calculate D2E/DX2 analytically ! ! A23 A(8,4,16) 83.7806 calculate D2E/DX2 analytically ! ! A24 A(10,4,11) 43.5878 calculate D2E/DX2 analytically ! ! A25 A(10,4,16) 48.7972 calculate D2E/DX2 analytically ! ! A26 A(11,4,16) 49.2331 calculate D2E/DX2 analytically ! ! A27 A(1,8,4) 120.5055 calculate D2E/DX2 analytically ! ! A28 A(1,8,7) 118.1811 calculate D2E/DX2 analytically ! ! A29 A(1,8,9) 96.228 calculate D2E/DX2 analytically ! ! A30 A(1,8,11) 106.9351 calculate D2E/DX2 analytically ! ! A31 A(4,8,7) 118.1778 calculate D2E/DX2 analytically ! ! A32 A(4,8,12) 96.2192 calculate D2E/DX2 analytically ! ! A33 A(4,8,13) 106.9386 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 109.3548 calculate D2E/DX2 analytically ! ! A35 A(7,8,11) 86.7545 calculate D2E/DX2 analytically ! ! A36 A(7,8,12) 109.376 calculate D2E/DX2 analytically ! ! A37 A(7,8,13) 86.7794 calculate D2E/DX2 analytically ! ! A38 A(9,8,12) 53.5619 calculate D2E/DX2 analytically ! ! A39 A(9,8,13) 59.4481 calculate D2E/DX2 analytically ! ! A40 A(11,8,12) 59.4501 calculate D2E/DX2 analytically ! ! A41 A(11,8,13) 54.8051 calculate D2E/DX2 analytically ! ! A42 A(5,9,6) 43.5891 calculate D2E/DX2 analytically ! ! A43 A(5,9,8) 49.2334 calculate D2E/DX2 analytically ! ! A44 A(5,9,10) 85.5462 calculate D2E/DX2 analytically ! ! A45 A(5,9,11) 122.6599 calculate D2E/DX2 analytically ! ! A46 A(6,9,8) 48.798 calculate D2E/DX2 analytically ! ! A47 A(6,9,10) 87.0653 calculate D2E/DX2 analytically ! ! A48 A(6,9,11) 82.2602 calculate D2E/DX2 analytically ! ! A49 A(6,9,16) 127.3254 calculate D2E/DX2 analytically ! ! A50 A(8,9,10) 131.0672 calculate D2E/DX2 analytically ! ! A51 A(8,9,16) 83.7823 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8195 calculate D2E/DX2 analytically ! ! A53 A(10,9,16) 119.0123 calculate D2E/DX2 analytically ! ! A54 A(11,9,16) 118.8763 calculate D2E/DX2 analytically ! ! A55 A(2,12,3) 43.5906 calculate D2E/DX2 analytically ! ! A56 A(2,12,8) 48.7956 calculate D2E/DX2 analytically ! ! A57 A(2,12,13) 82.2343 calculate D2E/DX2 analytically ! ! A58 A(2,12,14) 87.0808 calculate D2E/DX2 analytically ! ! A59 A(2,12,16) 127.3386 calculate D2E/DX2 analytically ! ! A60 A(3,12,8) 49.2322 calculate D2E/DX2 analytically ! ! A61 A(3,12,13) 122.6532 calculate D2E/DX2 analytically ! ! A62 A(3,12,14) 85.5193 calculate D2E/DX2 analytically ! ! A63 A(8,12,14) 131.0574 calculate D2E/DX2 analytically ! ! A64 A(8,12,16) 83.7739 calculate D2E/DX2 analytically ! ! A65 A(13,12,14) 113.8175 calculate D2E/DX2 analytically ! ! A66 A(13,12,16) 118.8788 calculate D2E/DX2 analytically ! ! A67 A(14,12,16) 119.0088 calculate D2E/DX2 analytically ! ! A68 A(1,16,4) 53.562 calculate D2E/DX2 analytically ! ! A69 A(1,16,5) 59.4505 calculate D2E/DX2 analytically ! ! A70 A(1,16,9) 96.2172 calculate D2E/DX2 analytically ! ! A71 A(1,16,15) 109.3853 calculate D2E/DX2 analytically ! ! A72 A(3,16,4) 59.4485 calculate D2E/DX2 analytically ! ! A73 A(3,16,5) 54.8066 calculate D2E/DX2 analytically ! ! A74 A(3,16,9) 106.9373 calculate D2E/DX2 analytically ! ! A75 A(3,16,15) 86.7894 calculate D2E/DX2 analytically ! ! A76 A(4,16,12) 96.2263 calculate D2E/DX2 analytically ! ! A77 A(4,16,15) 109.3641 calculate D2E/DX2 analytically ! ! A78 A(5,16,12) 106.9339 calculate D2E/DX2 analytically ! ! A79 A(5,16,15) 86.7646 calculate D2E/DX2 analytically ! ! A80 A(9,16,12) 120.5018 calculate D2E/DX2 analytically ! ! A81 A(9,16,15) 118.1811 calculate D2E/DX2 analytically ! ! A82 A(12,16,15) 118.1843 calculate D2E/DX2 analytically ! ! D1 D(2,1,8,4) 177.7403 calculate D2E/DX2 analytically ! ! D2 D(2,1,8,7) 18.1141 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,9) 134.0068 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,11) 113.6229 calculate D2E/DX2 analytically ! ! D5 D(3,1,8,4) -35.8266 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) 164.5472 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -79.56 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,11) -99.944 calculate D2E/DX2 analytically ! ! D9 D(14,1,8,4) 67.2779 calculate D2E/DX2 analytically ! ! D10 D(14,1,8,7) -92.3483 calculate D2E/DX2 analytically ! ! D11 D(14,1,8,9) 23.5444 calculate D2E/DX2 analytically ! ! D12 D(14,1,8,11) 3.1604 calculate D2E/DX2 analytically ! ! D13 D(16,1,8,4) 43.7225 calculate D2E/DX2 analytically ! ! D14 D(16,1,8,7) -115.9037 calculate D2E/DX2 analytically ! ! D15 D(16,1,8,9) -0.011 calculate D2E/DX2 analytically ! ! D16 D(16,1,8,11) -20.395 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,4) -146.0837 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,5) -172.3767 calculate D2E/DX2 analytically ! ! D19 D(2,1,16,9) -123.471 calculate D2E/DX2 analytically ! ! D20 D(2,1,16,15) 113.7134 calculate D2E/DX2 analytically ! ! D21 D(8,1,16,4) -22.5915 calculate D2E/DX2 analytically ! ! D22 D(8,1,16,5) -48.8845 calculate D2E/DX2 analytically ! ! D23 D(8,1,16,9) 0.0212 calculate D2E/DX2 analytically ! ! D24 D(8,1,16,15) -122.7944 calculate D2E/DX2 analytically ! ! D25 D(13,1,16,4) -118.6868 calculate D2E/DX2 analytically ! ! D26 D(13,1,16,5) -144.9798 calculate D2E/DX2 analytically ! ! D27 D(13,1,16,9) -96.0742 calculate D2E/DX2 analytically ! ! D28 D(13,1,16,15) 141.1103 calculate D2E/DX2 analytically ! ! D29 D(14,1,16,4) -177.609 calculate D2E/DX2 analytically ! ! D30 D(14,1,16,5) 156.098 calculate D2E/DX2 analytically ! ! D31 D(14,1,16,9) -154.9963 calculate D2E/DX2 analytically ! ! D32 D(14,1,16,15) 82.1881 calculate D2E/DX2 analytically ! ! D33 D(1,3,12,16) -116.2472 calculate D2E/DX2 analytically ! ! D34 D(5,4,8,1) 35.799 calculate D2E/DX2 analytically ! ! D35 D(5,4,8,7) -164.5742 calculate D2E/DX2 analytically ! ! D36 D(5,4,8,12) 79.5148 calculate D2E/DX2 analytically ! ! D37 D(5,4,8,13) 99.8866 calculate D2E/DX2 analytically ! ! D38 D(6,4,8,1) -177.7622 calculate D2E/DX2 analytically ! ! D39 D(6,4,8,7) -18.1353 calculate D2E/DX2 analytically ! ! D40 D(6,4,8,12) -134.0464 calculate D2E/DX2 analytically ! ! D41 D(6,4,8,13) -113.6745 calculate D2E/DX2 analytically ! ! D42 D(10,4,8,1) -67.332 calculate D2E/DX2 analytically ! ! D43 D(10,4,8,7) 92.2949 calculate D2E/DX2 analytically ! ! D44 D(10,4,8,12) -23.6162 calculate D2E/DX2 analytically ! ! D45 D(10,4,8,13) -3.2443 calculate D2E/DX2 analytically ! ! D46 D(16,4,8,1) -43.7258 calculate D2E/DX2 analytically ! ! D47 D(16,4,8,7) 115.901 calculate D2E/DX2 analytically ! ! D48 D(16,4,8,12) -0.0101 calculate D2E/DX2 analytically ! ! D49 D(16,4,8,13) 20.3618 calculate D2E/DX2 analytically ! ! D50 D(6,4,16,1) 146.1004 calculate D2E/DX2 analytically ! ! D51 D(6,4,16,3) 172.3889 calculate D2E/DX2 analytically ! ! D52 D(6,4,16,12) 123.5285 calculate D2E/DX2 analytically ! ! D53 D(6,4,16,15) -113.6554 calculate D2E/DX2 analytically ! ! D54 D(8,4,16,1) 22.5912 calculate D2E/DX2 analytically ! ! D55 D(8,4,16,3) 48.8797 calculate D2E/DX2 analytically ! ! D56 D(8,4,16,12) 0.0194 calculate D2E/DX2 analytically ! ! D57 D(8,4,16,15) 122.8354 calculate D2E/DX2 analytically ! ! D58 D(10,4,16,1) 177.5507 calculate D2E/DX2 analytically ! ! D59 D(10,4,16,3) -156.1608 calculate D2E/DX2 analytically ! ! D60 D(10,4,16,12) 154.9788 calculate D2E/DX2 analytically ! ! D61 D(10,4,16,15) -82.2051 calculate D2E/DX2 analytically ! ! D62 D(11,4,16,1) 118.6322 calculate D2E/DX2 analytically ! ! D63 D(11,4,16,3) 144.9207 calculate D2E/DX2 analytically ! ! D64 D(11,4,16,12) 96.0604 calculate D2E/DX2 analytically ! ! D65 D(11,4,16,15) -141.1236 calculate D2E/DX2 analytically ! ! D66 D(4,5,9,16) 116.2949 calculate D2E/DX2 analytically ! ! D67 D(1,8,9,5) 96.0645 calculate D2E/DX2 analytically ! ! D68 D(1,8,9,6) 154.9843 calculate D2E/DX2 analytically ! ! D69 D(1,8,9,10) 123.5365 calculate D2E/DX2 analytically ! ! D70 D(1,8,9,16) 0.0212 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,5) -141.1255 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,6) -82.2057 calculate D2E/DX2 analytically ! ! D73 D(7,8,9,10) -113.6535 calculate D2E/DX2 analytically ! ! D74 D(7,8,9,16) 122.8312 calculate D2E/DX2 analytically ! ! D75 D(12,8,9,5) 118.6357 calculate D2E/DX2 analytically ! ! D76 D(12,8,9,6) 177.5554 calculate D2E/DX2 analytically ! ! D77 D(12,8,9,10) 146.1077 calculate D2E/DX2 analytically ! ! D78 D(12,8,9,16) 22.5923 calculate D2E/DX2 analytically ! ! D79 D(13,8,9,5) 144.9252 calculate D2E/DX2 analytically ! ! D80 D(13,8,9,6) -156.1551 calculate D2E/DX2 analytically ! ! D81 D(13,8,9,10) 172.3972 calculate D2E/DX2 analytically ! ! D82 D(13,8,9,16) 48.8819 calculate D2E/DX2 analytically ! ! D83 D(9,8,11,4) 51.7156 calculate D2E/DX2 analytically ! ! D84 D(4,8,12,2) -155.0015 calculate D2E/DX2 analytically ! ! D85 D(4,8,12,3) -96.0779 calculate D2E/DX2 analytically ! ! D86 D(4,8,12,14) -123.4785 calculate D2E/DX2 analytically ! ! D87 D(4,8,12,16) 0.0194 calculate D2E/DX2 analytically ! ! D88 D(7,8,12,2) 82.189 calculate D2E/DX2 analytically ! ! D89 D(7,8,12,3) 141.1126 calculate D2E/DX2 analytically ! ! D90 D(7,8,12,14) 113.7121 calculate D2E/DX2 analytically ! ! D91 D(7,8,12,16) -122.7901 calculate D2E/DX2 analytically ! ! D92 D(9,8,12,2) -177.6135 calculate D2E/DX2 analytically ! ! D93 D(9,8,12,3) -118.6899 calculate D2E/DX2 analytically ! ! D94 D(9,8,12,14) -146.0904 calculate D2E/DX2 analytically ! ! D95 D(9,8,12,16) -22.5926 calculate D2E/DX2 analytically ! ! D96 D(11,8,12,2) 156.0924 calculate D2E/DX2 analytically ! ! D97 D(11,8,12,3) -144.9841 calculate D2E/DX2 analytically ! ! D98 D(11,8,12,14) -172.3846 calculate D2E/DX2 analytically ! ! D99 D(11,8,12,16) -48.8867 calculate D2E/DX2 analytically ! ! D100 D(12,8,13,1) -51.7556 calculate D2E/DX2 analytically ! ! D101 D(6,9,16,1) -23.6153 calculate D2E/DX2 analytically ! ! D102 D(6,9,16,3) -3.2447 calculate D2E/DX2 analytically ! ! D103 D(6,9,16,12) -67.3296 calculate D2E/DX2 analytically ! ! D104 D(6,9,16,15) 92.3069 calculate D2E/DX2 analytically ! ! D105 D(8,9,16,1) -0.011 calculate D2E/DX2 analytically ! ! D106 D(8,9,16,3) 20.3596 calculate D2E/DX2 analytically ! ! D107 D(8,9,16,12) -43.7253 calculate D2E/DX2 analytically ! ! D108 D(8,9,16,15) 115.9112 calculate D2E/DX2 analytically ! ! D109 D(10,9,16,1) -134.0568 calculate D2E/DX2 analytically ! ! D110 D(10,9,16,3) -113.6862 calculate D2E/DX2 analytically ! ! D111 D(10,9,16,12) -177.7711 calculate D2E/DX2 analytically ! ! D112 D(10,9,16,15) -18.1346 calculate D2E/DX2 analytically ! ! D113 D(11,9,16,1) 79.5113 calculate D2E/DX2 analytically ! ! D114 D(11,9,16,3) 99.8819 calculate D2E/DX2 analytically ! ! D115 D(11,9,16,12) 35.797 calculate D2E/DX2 analytically ! ! D116 D(11,9,16,15) -164.5665 calculate D2E/DX2 analytically ! ! D117 D(2,12,16,4) 23.5436 calculate D2E/DX2 analytically ! ! D118 D(2,12,16,5) 3.161 calculate D2E/DX2 analytically ! ! D119 D(2,12,16,9) 67.2755 calculate D2E/DX2 analytically ! ! D120 D(2,12,16,15) -92.3603 calculate D2E/DX2 analytically ! ! D121 D(8,12,16,4) -0.0101 calculate D2E/DX2 analytically ! ! D122 D(8,12,16,5) -20.3927 calculate D2E/DX2 analytically ! ! D123 D(8,12,16,9) 43.7218 calculate D2E/DX2 analytically ! ! D124 D(8,12,16,15) -115.914 calculate D2E/DX2 analytically ! ! D125 D(13,12,16,4) -79.5572 calculate D2E/DX2 analytically ! ! D126 D(13,12,16,5) -99.9399 calculate D2E/DX2 analytically ! ! D127 D(13,12,16,9) -35.8254 calculate D2E/DX2 analytically ! ! D128 D(13,12,16,15) 164.5388 calculate D2E/DX2 analytically ! ! D129 D(14,12,16,4) 134.017 calculate D2E/DX2 analytically ! ! D130 D(14,12,16,5) 113.6343 calculate D2E/DX2 analytically ! ! D131 D(14,12,16,9) 177.7489 calculate D2E/DX2 analytically ! ! D132 D(14,12,16,15) 18.113 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982760 1.205956 -0.235723 2 1 0 1.296660 2.125335 0.226845 3 1 0 0.851304 1.278250 -1.299436 4 6 0 0.982049 -1.206413 -0.236212 5 1 0 0.850131 -1.278022 -1.299909 6 1 0 1.295662 -2.126199 0.225725 7 1 0 1.775853 -0.000815 1.317983 8 6 0 1.406375 -0.000468 0.307542 9 6 0 -0.982582 -1.205893 0.236090 10 1 0 -1.296765 -2.125542 -0.225739 11 1 0 -0.850653 -1.277541 1.299788 12 6 0 -0.982061 1.206434 0.235658 13 1 0 -0.850530 1.278588 1.299375 14 1 0 -1.295589 2.126017 -0.226767 15 1 0 -1.775981 0.000126 -1.318030 16 6 0 -1.406328 0.000260 -0.307660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074240 1.801508 0.000000 4 C 2.412369 3.378454 2.705752 0.000000 5 H 2.705592 3.756755 2.556273 1.074236 0.000000 6 H 3.378476 4.251535 3.756840 1.075986 1.801517 7 H 2.121154 2.437360 3.056417 2.121111 3.056400 8 C 1.389261 2.130162 2.127347 1.389253 2.127311 9 C 3.146774 4.036349 3.448470 2.020604 2.392349 10 H 4.036733 5.000065 4.165673 2.457214 2.545839 11 H 3.447746 4.164340 4.023020 2.392310 3.106621 12 C 2.020574 2.457037 2.392258 3.146779 3.447814 13 H 2.392228 2.545138 3.106455 3.448421 4.023033 14 H 2.457125 2.631638 2.545285 4.036435 4.164521 15 H 3.199385 4.042806 2.921742 3.198875 2.920696 16 C 2.677054 3.479625 2.777369 2.676847 2.776720 6 7 8 9 10 6 H 0.000000 7 H 2.437389 0.000000 8 C 2.130184 1.075874 0.000000 9 C 2.457126 3.198699 2.676803 0.000000 10 H 2.631444 4.042094 3.479554 1.075988 0.000000 11 H 2.545682 2.920427 2.776624 1.074241 1.801487 12 C 4.036652 3.199214 2.677015 2.412327 3.378459 13 H 4.165506 2.921491 2.777290 2.705672 3.756754 14 H 5.000067 4.042700 3.479660 3.378436 4.251559 15 H 4.042207 4.423132 3.573497 2.121144 2.437461 16 C 3.479523 3.573373 2.879197 1.389255 2.130199 11 12 13 14 15 11 H 0.000000 12 C 2.705508 0.000000 13 H 2.556129 1.074245 0.000000 14 H 3.756666 1.075997 1.801478 0.000000 15 H 3.056409 2.121186 3.056425 2.437425 0.000000 16 C 2.127308 1.389263 2.127345 2.130176 1.075868 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977161 -1.206241 0.256516 2 1 0 1.300562 -2.125714 -0.199272 3 1 0 0.823112 -1.278485 1.317196 4 6 0 0.977118 1.206128 0.256974 5 1 0 0.822649 1.277788 1.317628 6 1 0 1.300735 2.125820 -0.198201 7 1 0 1.803429 0.000288 -1.279995 8 6 0 1.412564 0.000057 -0.277633 9 6 0 -0.977034 1.206154 -0.256966 10 1 0 -1.300700 2.125897 0.198076 11 1 0 -0.822512 1.277752 -1.317621 12 6 0 -0.977200 -1.206173 -0.256508 13 1 0 -0.823116 -1.278377 -1.317191 14 1 0 -1.300741 -2.125662 0.199155 15 1 0 -1.803615 0.000376 1.279951 16 6 0 -1.412577 0.000127 0.277664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906178 4.0334835 2.4715657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7572983790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\chairts_1\freeze_optimisation_part_d.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322348 A.U. after 1 cycles Convg = 0.9829D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.14D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.71D-12 6.94D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.49D-13 1.75D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.49D-14 6.26D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03227 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65469 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52888 -0.50788 -0.50750 -0.50300 Alpha occ. eigenvalues -- -0.47905 -0.33707 -0.28111 Alpha virt. eigenvalues -- 0.14416 0.20672 0.28003 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32783 0.33097 0.34103 0.37755 0.38020 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41871 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57358 0.87998 0.88840 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09161 1.12116 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26123 1.28951 1.29568 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38370 1.40634 1.41957 1.43377 Alpha virt. eigenvalues -- 1.45974 1.48851 1.61256 1.62752 1.67682 Alpha virt. eigenvalues -- 1.77697 1.95831 2.00068 2.28249 2.30791 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373111 0.387647 0.397062 -0.112833 0.000554 0.003385 2 H 0.387647 0.471760 -0.024074 0.003386 -0.000042 -0.000062 3 H 0.397062 -0.024074 0.474388 0.000552 0.001855 -0.000042 4 C -0.112833 0.003386 0.000552 5.373148 0.397061 0.387648 5 H 0.000554 -0.000042 0.001855 0.397061 0.474393 -0.024069 6 H 0.003385 -0.000062 -0.000042 0.387648 -0.024069 0.471726 7 H -0.042403 -0.002380 0.002275 -0.042413 0.002276 -0.002378 8 C 0.438471 -0.044484 -0.049717 0.438473 -0.049725 -0.044476 9 C -0.018461 0.000187 0.000460 0.093316 -0.020990 -0.010557 10 H 0.000187 0.000000 -0.000011 -0.010553 -0.000563 -0.000291 11 H 0.000461 -0.000011 -0.000005 -0.020995 0.000960 -0.000563 12 C 0.093319 -0.010560 -0.020992 -0.018461 0.000461 0.000187 13 H -0.020997 -0.000565 0.000959 0.000460 -0.000005 -0.000011 14 H -0.010555 -0.000291 -0.000565 0.000187 -0.000011 0.000000 15 H 0.000219 -0.000016 0.000398 0.000215 0.000400 -0.000016 16 C -0.055767 0.001082 -0.006372 -0.055793 -0.006379 0.001082 7 8 9 10 11 12 1 C -0.042403 0.438471 -0.018461 0.000187 0.000461 0.093319 2 H -0.002380 -0.044484 0.000187 0.000000 -0.000011 -0.010560 3 H 0.002275 -0.049717 0.000460 -0.000011 -0.000005 -0.020992 4 C -0.042413 0.438473 0.093316 -0.010553 -0.020995 -0.018461 5 H 0.002276 -0.049725 -0.020990 -0.000563 0.000960 0.000461 6 H -0.002378 -0.044476 -0.010557 -0.000291 -0.000563 0.000187 7 H 0.468835 0.407686 0.000215 -0.000016 0.000400 0.000219 8 C 0.407686 5.303565 -0.055801 0.001082 -0.006382 -0.055774 9 C 0.000215 -0.055801 5.373151 0.387648 0.397065 -0.112846 10 H -0.000016 0.001082 0.387648 0.471731 -0.024074 0.003385 11 H 0.000400 -0.006382 0.397065 -0.024074 0.474406 0.000554 12 C 0.000219 -0.055774 -0.112846 0.003385 0.000554 5.373116 13 H 0.000399 -0.006374 0.000551 -0.000042 0.001856 0.397065 14 H -0.000016 0.001082 0.003386 -0.000062 -0.000042 0.387646 15 H 0.000004 0.000011 -0.042405 -0.002378 0.002275 -0.042395 16 C 0.000011 -0.052644 0.438472 -0.044473 -0.049727 0.438471 13 14 15 16 1 C -0.020997 -0.010555 0.000219 -0.055767 2 H -0.000565 -0.000291 -0.000016 0.001082 3 H 0.000959 -0.000565 0.000398 -0.006372 4 C 0.000460 0.000187 0.000215 -0.055793 5 H -0.000005 -0.000011 0.000400 -0.006379 6 H -0.000011 0.000000 -0.000016 0.001082 7 H 0.000399 -0.000016 0.000004 0.000011 8 C -0.006374 0.001082 0.000011 -0.052644 9 C 0.000551 0.003386 -0.042405 0.438472 10 H -0.000042 -0.000062 -0.002378 -0.044473 11 H 0.001856 -0.000042 0.002275 -0.049727 12 C 0.397065 0.387646 -0.042395 0.438471 13 H 0.474401 -0.024079 0.002275 -0.049719 14 H -0.024079 0.471766 -0.002379 -0.044481 15 H 0.002275 -0.002379 0.468810 0.407685 16 C -0.049719 -0.044481 0.407685 5.303561 Mulliken atomic charges: 1 1 C -0.433401 2 H 0.218423 3 H 0.223828 4 C -0.433398 5 H 0.223824 6 H 0.218439 7 H 0.207286 8 C -0.224993 9 C -0.433393 10 H 0.218431 11 H 0.223822 12 C -0.433396 13 H 0.223825 14 H 0.218414 15 H 0.207297 16 C -0.225009 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 4 C 0.008866 8 C -0.017707 9 C 0.008860 12 C 0.008844 16 C -0.017712 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084179 2 H 0.018012 3 H -0.009696 4 C 0.084174 5 H -0.009703 6 H 0.018044 7 H 0.027441 8 C -0.212443 9 C 0.084168 10 H 0.018039 11 H -0.009713 12 C 0.084176 13 H -0.009707 14 H 0.018005 15 H 0.027450 16 C -0.212426 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092495 2 H 0.000000 3 H 0.000000 4 C 0.092515 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.185002 9 C 0.092493 10 H 0.000000 11 H 0.000000 12 C 0.092475 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C -0.184976 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3821 YY= -35.6404 ZZ= -36.8755 XY= 0.0002 XZ= -2.0243 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4161 YY= 3.3256 ZZ= 2.0905 XY= 0.0002 XZ= -2.0243 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0028 ZZZ= 0.0001 XYY= -0.0004 XXY= 0.0027 XXZ= 0.0009 XZZ= 0.0002 YZZ= -0.0018 YYZ= -0.0006 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7075 YYYY= -308.2135 ZZZZ= -86.4986 XXXY= 0.0015 XXXZ= -13.2170 YYYX= 0.0004 YYYZ= 0.0003 ZZZX= -2.6557 ZZZY= 0.0001 XXYY= -111.4885 XXZZ= -73.4737 YYZZ= -68.8250 XXYZ= 0.0001 YYXZ= -4.0274 ZZXY= 0.0001 N-N= 2.317572983790D+02 E-N=-1.001855002519D+03 KE= 2.312266648191D+02 Exact polarizability: 64.159 0.000 70.942 -5.799 0.000 49.770 Approx polarizability: 63.872 0.000 69.194 -7.395 0.000 45.883 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8392 0.0006 0.0007 0.0008 0.6762 2.1412 Low frequencies --- 2.7519 209.5324 395.9332 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8392 209.5324 395.9332 Red. masses -- 9.8882 2.2190 6.7624 Frc consts -- 3.8968 0.0574 0.6246 IR Inten -- 5.8653 1.5742 0.0000 Raman Activ -- 0.0000 0.0000 16.9232 Depolar (P) -- 0.6337 0.3318 0.3835 Depolar (U) -- 0.7758 0.4983 0.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 5 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 6 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 7 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 8 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 11 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 12 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 15 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 16 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 4 5 6 A A A Frequencies -- 419.1668 422.0408 497.0792 Red. masses -- 4.3761 1.9983 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0002 6.3674 0.0000 Raman Activ -- 17.2203 0.0005 3.8700 Depolar (P) -- 0.7500 0.7480 0.5429 Depolar (U) -- 0.8571 0.8558 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 3 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 4 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 8 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 16 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 7 8 9 A A A Frequencies -- 528.0264 574.7521 876.1512 Red. masses -- 1.5777 2.6377 1.6026 Frc consts -- 0.2592 0.5134 0.7248 IR Inten -- 1.2874 0.0000 171.7072 Raman Activ -- 0.0000 36.2094 0.0060 Depolar (P) -- 0.7091 0.7495 0.7223 Depolar (U) -- 0.8298 0.8568 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 2 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.35 0.03 0.11 3 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 4 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 5 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 6 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.35 -0.03 0.11 7 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.32 0.00 0.17 8 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.01 9 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 10 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.37 0.03 0.12 11 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 12 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 13 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.03 -0.03 14 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.37 -0.03 0.12 15 1 0.36 0.00 0.06 0.58 0.00 0.13 0.34 0.00 0.18 16 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 10 11 12 A A A Frequencies -- 876.7358 905.1858 909.6390 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6301 0.5704 0.5581 IR Inten -- 0.1061 30.1815 0.0002 Raman Activ -- 9.7549 0.0000 0.7416 Depolar (P) -- 0.7219 0.6535 0.7500 Depolar (U) -- 0.8385 0.7904 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 2 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 3 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 4 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 5 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 7 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 8 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 9 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 0.30 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.25 11 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 12 6 0.01 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 13 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 14 1 0.30 0.02 0.15 -0.42 0.02 -0.17 0.21 0.11 0.25 15 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 16 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 1019.1399 1087.1656 1097.2086 Red. masses -- 1.2973 1.9470 1.2739 Frc consts -- 0.7939 1.3558 0.9036 IR Inten -- 3.4787 0.0000 38.4602 Raman Activ -- 0.0000 36.4382 0.0000 Depolar (P) -- 0.2385 0.1280 0.0993 Depolar (U) -- 0.3852 0.2270 0.1807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 2 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 3 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.25 -0.08 0.05 4 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 5 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.25 0.08 0.05 6 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 7 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 8 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 9 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 10 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 11 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 12 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 13 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 14 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 15 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 16 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 16 17 18 A A A Frequencies -- 1107.4238 1135.3947 1137.2920 Red. masses -- 1.0524 1.7012 1.0261 Frc consts -- 0.7604 1.2921 0.7819 IR Inten -- 0.0001 4.3293 2.7696 Raman Activ -- 3.5541 0.0000 0.0000 Depolar (P) -- 0.7500 0.3146 0.5896 Depolar (U) -- 0.8571 0.4786 0.7418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 3 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 4 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 6 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 7 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 8 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 13 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 14 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 15 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 16 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1164.9504 1222.0086 1247.3217 Red. masses -- 1.2571 1.1708 1.2331 Frc consts -- 1.0051 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9724 12.5421 7.7192 Depolar (P) -- 0.6650 0.0860 0.7500 Depolar (U) -- 0.7988 0.1584 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 4 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 5 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 6 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 7 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 8 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 13 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 14 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 15 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 16 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 1267.0884 1367.9272 1391.5164 Red. masses -- 1.3422 1.4598 1.8725 Frc consts -- 1.2696 1.6094 2.1362 IR Inten -- 6.2135 2.9434 0.0000 Raman Activ -- 0.0000 0.0000 23.8813 Depolar (P) -- 0.5082 0.7477 0.2107 Depolar (U) -- 0.6739 0.8557 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 8 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 16 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 25 26 27 A A A Frequencies -- 1411.9610 1414.3706 1575.2543 Red. masses -- 1.3656 1.9622 1.4003 Frc consts -- 1.6040 2.3127 2.0473 IR Inten -- 0.0000 1.1729 4.9056 Raman Activ -- 26.1293 0.0001 0.0000 Depolar (P) -- 0.7500 0.7313 0.7496 Depolar (U) -- 0.8571 0.8448 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 -0.04 -0.03 0.08 -0.02 0.01 0.02 2 1 0.04 -0.03 0.06 0.21 0.09 -0.01 0.12 0.19 -0.21 3 1 -0.07 -0.20 0.04 -0.12 -0.38 0.05 0.00 0.14 0.03 4 6 0.03 -0.05 -0.05 -0.04 0.03 0.08 0.02 0.01 -0.02 5 1 0.07 -0.20 -0.04 -0.12 0.38 0.05 0.00 0.14 -0.03 6 1 -0.04 -0.03 -0.06 0.21 -0.09 -0.01 -0.12 0.19 0.21 7 1 0.00 0.62 0.00 0.03 0.00 -0.17 0.00 0.50 0.00 8 6 0.00 0.07 0.00 0.07 0.00 -0.15 0.00 -0.12 0.00 9 6 0.03 0.05 -0.05 -0.04 -0.03 0.08 -0.02 0.01 0.02 10 1 -0.04 0.03 -0.06 0.21 0.09 -0.01 0.12 0.19 -0.21 11 1 0.07 0.20 -0.04 -0.12 -0.38 0.05 0.00 0.14 0.03 12 6 -0.03 0.05 0.05 -0.04 0.03 0.08 0.02 0.01 -0.02 13 1 -0.07 0.20 0.04 -0.12 0.38 0.05 0.00 0.14 -0.03 14 1 0.04 0.03 0.06 0.21 -0.09 -0.01 -0.12 0.19 0.21 15 1 0.00 -0.62 0.00 0.03 0.00 -0.17 0.00 0.50 0.00 16 6 0.00 -0.07 0.00 0.07 0.00 -0.15 0.00 -0.12 0.00 28 29 30 A A A Frequencies -- 1605.9582 1677.7248 1679.4500 Red. masses -- 1.2439 1.4324 1.2232 Frc consts -- 1.8902 2.3755 2.0327 IR Inten -- 0.0000 0.1994 11.5130 Raman Activ -- 18.2949 0.0000 0.0020 Depolar (P) -- 0.7500 0.7190 0.7463 Depolar (U) -- 0.8571 0.8365 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 2 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 3 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 4 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 5 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 6 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 7 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 8 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 9 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 10 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 11 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.04 12 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 13 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.05 14 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 15 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 16 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1680.6940 1732.0340 3299.1759 Red. masses -- 1.2186 2.5169 1.0605 Frc consts -- 2.0281 4.4487 6.8010 IR Inten -- 0.0013 0.0000 18.9201 Raman Activ -- 18.7496 3.3366 0.1992 Depolar (P) -- 0.7470 0.7500 0.7478 Depolar (U) -- 0.8552 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 2 1 0.06 0.15 -0.32 0.03 0.02 -0.22 -0.12 0.34 0.18 3 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.05 0.01 -0.27 4 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 5 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.23 6 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.10 -0.30 0.15 7 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 8 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 9 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.10 0.30 0.15 11 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.23 12 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.01 0.03 0.01 13 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.27 14 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.12 -0.34 0.18 15 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 16 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 34 35 36 A A A Frequencies -- 3299.6966 3303.9417 3306.0599 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7927 6.8403 6.8074 IR Inten -- 0.0782 0.0072 42.1184 Raman Activ -- 48.4556 147.6199 0.0210 Depolar (P) -- 0.7500 0.2735 0.3476 Depolar (U) -- 0.8571 0.4296 0.5159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.10 0.30 0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 3 1 0.05 0.01 -0.30 -0.04 -0.01 0.23 0.05 0.02 -0.33 4 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 1 -0.06 0.01 0.34 -0.04 0.01 0.22 -0.06 0.02 0.34 6 1 0.12 0.34 -0.18 0.10 0.29 -0.15 0.11 0.31 -0.16 7 1 -0.01 0.00 0.02 -0.14 0.00 0.36 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 10 1 0.12 -0.34 -0.18 -0.10 0.29 0.15 -0.11 0.31 0.16 11 1 -0.06 -0.01 0.34 0.04 0.01 -0.22 0.06 0.02 -0.34 12 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 13 1 0.05 -0.01 -0.30 0.04 -0.01 -0.23 -0.05 0.02 0.33 14 1 -0.10 -0.30 0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 15 1 -0.01 0.00 0.02 0.14 0.00 -0.36 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3316.7143 3319.3336 3372.5108 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0494 7.0333 7.4694 IR Inten -- 26.6618 0.0011 6.2355 Raman Activ -- 0.0167 321.3790 0.0081 Depolar (P) -- 0.1013 0.1401 0.6855 Depolar (U) -- 0.1839 0.2457 0.8134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.02 -0.08 -0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 3 1 -0.04 -0.01 0.22 0.04 0.02 -0.26 -0.06 -0.03 0.36 4 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 5 1 -0.04 0.01 0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.36 6 1 0.02 0.08 -0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 7 1 0.23 0.00 -0.58 -0.21 0.00 0.51 0.00 0.00 0.00 8 6 -0.02 0.00 0.05 0.02 0.00 -0.04 0.00 0.00 0.00 9 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 0.02 -0.07 -0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 11 1 -0.04 -0.01 0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 12 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 13 1 -0.04 0.01 0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 1 0.02 0.07 -0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 15 1 0.23 0.00 -0.57 0.21 0.00 -0.52 0.00 0.00 0.00 16 6 -0.02 0.00 0.05 -0.02 0.00 0.05 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.1283 3378.5022 3383.0128 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4996 IR Inten -- 0.0014 0.0023 43.2775 Raman Activ -- 124.8112 93.2321 0.0068 Depolar (P) -- 0.6440 0.7500 0.7219 Depolar (U) -- 0.7834 0.8571 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 2 1 -0.09 0.28 0.14 -0.10 0.28 0.13 -0.09 0.27 0.13 3 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 -0.06 -0.03 0.36 4 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 5 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.37 6 1 -0.10 -0.29 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 7 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 8 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 0.10 -0.29 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 11 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 12 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 13 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 14 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 15 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13689 447.43984 730.20160 X 0.99990 0.00002 -0.01382 Y -0.00002 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11862 Rotational constants (GHZ): 4.59062 4.03348 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.66 603.09 607.22 715.19 (Kelvin) 759.71 826.94 1260.58 1261.43 1302.36 1308.77 1466.31 1564.19 1578.64 1593.33 1633.58 1636.31 1676.10 1758.20 1794.62 1823.06 1968.14 2002.08 2031.49 2034.96 2266.44 2310.61 2413.87 2416.35 2418.14 2492.01 4746.77 4747.52 4753.63 4756.68 4772.01 4775.77 4852.28 4860.37 4860.90 4867.39 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814477D-57 -57.089121 -131.452560 Total V=0 0.129377D+14 13.111858 30.191170 Vib (Bot) 0.217207D-69 -69.663126 -160.405275 Vib (Bot) 1 0.948080D+00 -0.023155 -0.053316 Vib (Bot) 2 0.451504D+00 -0.345339 -0.795172 Vib (Bot) 3 0.419168D+00 -0.377612 -0.869484 Vib (Bot) 4 0.415399D+00 -0.381535 -0.878517 Vib (Bot) 5 0.331494D+00 -0.479525 -1.104146 Vib (Bot) 6 0.303437D+00 -0.517931 -1.192581 Vib (Bot) 7 0.266519D+00 -0.574272 -1.322310 Vib (V=0) 0.345028D+01 0.537854 1.238455 Vib (V=0) 1 0.157185D+01 0.196410 0.452251 Vib (V=0) 2 0.117369D+01 0.069553 0.160151 Vib (V=0) 3 0.115246D+01 0.061625 0.141897 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108487D+01 0.035378 0.081461 Vib (V=0) 7 0.106660D+01 0.028000 0.064473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128294D+06 5.108207 11.762081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024927 0.000010586 -0.000015313 2 1 0.000009167 -0.000002936 -0.000008400 3 1 0.000015144 -0.000006305 -0.000003247 4 6 -0.000015913 0.000002187 -0.000011608 5 1 0.000018698 -0.000001881 -0.000005182 6 1 0.000002616 -0.000000641 -0.000000468 7 1 0.000049153 0.000003093 -0.000027053 8 6 -0.000085520 -0.000003757 0.000067012 9 6 0.000007180 -0.000005093 0.000014580 10 1 0.000003352 0.000001389 -0.000005986 11 1 -0.000018433 0.000001520 0.000002578 12 6 0.000015623 0.000017384 0.000017922 13 1 -0.000014100 -0.000009908 0.000000468 14 1 -0.000003012 -0.000004963 0.000002158 15 1 -0.000043890 0.000002935 0.000023211 16 6 0.000084862 -0.000003611 -0.000050672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085520 RMS 0.000025541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011968 RMS 0.000003528 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02854 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00760 0.00772 0.00811 0.01056 0.01376 Eigenvalues --- 0.01540 0.01625 0.01648 0.01670 0.01719 Eigenvalues --- 0.02068 0.02103 0.02388 0.02418 0.02623 Eigenvalues --- 0.03082 0.03569 0.03666 0.05118 0.06253 Eigenvalues --- 0.06402 0.06997 0.08608 0.19815 0.23521 Eigenvalues --- 0.23615 0.25294 0.26366 0.26510 0.26737 Eigenvalues --- 0.28238 0.29837 0.31420 0.31590 0.32411 Eigenvalues --- 0.38943 0.38976 Eigenvectors required to have negative eigenvalues: R4 R14 R6 R15 R8 1 -0.30515 0.30513 -0.20040 0.20036 -0.19962 R20 R16 R5 R18 R9 1 0.19958 0.12199 -0.12196 0.11955 -0.11952 Angle between quadratic step and forces= 45.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023106 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62532 0.00000 0.00000 0.00001 0.00001 2.62534 R4 3.81833 0.00000 0.00000 -0.00027 -0.00027 3.81806 R5 4.52066 0.00000 0.00000 0.00004 0.00004 4.52070 R6 4.64329 0.00000 0.00000 0.00002 0.00002 4.64331 R7 5.05890 -0.00001 0.00000 -0.00055 -0.00055 5.05834 R8 4.64313 0.00000 0.00000 0.00018 0.00018 4.64331 R9 4.52071 0.00000 0.00000 -0.00001 -0.00001 4.52070 R10 5.24847 0.00000 0.00000 -0.00094 -0.00094 5.24753 R11 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R13 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R14 3.81839 0.00000 0.00000 -0.00033 -0.00033 3.81806 R15 4.64346 0.00000 0.00000 -0.00015 -0.00015 4.64331 R16 4.52081 0.00000 0.00000 -0.00011 -0.00011 4.52070 R17 5.05851 -0.00001 0.00000 -0.00016 -0.00016 5.05834 R18 4.52088 0.00001 0.00000 -0.00018 -0.00018 4.52070 R19 5.24724 0.00000 0.00000 0.00029 0.00029 5.24753 R20 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R21 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R22 5.05842 -0.00001 0.00000 -0.00008 -0.00008 5.05834 R23 5.24706 0.00000 0.00000 0.00047 0.00047 5.24753 R24 5.05882 -0.00001 0.00000 -0.00048 -0.00048 5.05834 R25 5.24832 0.00000 0.00000 -0.00079 -0.00079 5.24753 R26 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R27 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R28 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R29 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R32 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03306 A1 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A2 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A3 1.49248 0.00001 0.00000 0.00050 0.00050 1.49297 A4 1.51977 0.00000 0.00000 0.00004 0.00004 1.51981 A5 2.28727 0.00000 0.00000 0.00036 0.00036 2.28763 A6 2.07484 0.00000 0.00000 -0.00009 -0.00009 2.07474 A7 2.14075 0.00000 0.00000 0.00017 0.00017 2.14092 A8 1.43532 0.00001 0.00000 0.00036 0.00036 1.43568 A9 2.22242 0.00000 0.00000 -0.00014 -0.00014 2.22228 A10 1.46210 0.00000 0.00000 0.00005 0.00005 1.46216 A11 0.76078 0.00000 0.00000 0.00000 0.00000 0.76077 A12 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A13 0.85163 0.00000 0.00000 0.00006 0.00006 0.85169 A14 1.98659 0.00000 0.00000 -0.00007 -0.00007 1.98651 A15 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A16 1.43579 0.00000 0.00000 -0.00010 -0.00010 1.43568 A17 2.14088 0.00000 0.00000 0.00004 0.00004 2.14092 A18 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07707 A19 1.51950 0.00000 0.00000 0.00031 0.00031 1.51981 A20 1.49294 0.00000 0.00000 0.00003 0.00003 1.49297 A21 2.28744 0.00000 0.00000 0.00019 0.00019 2.28763 A22 2.22218 0.00000 0.00000 0.00009 0.00009 2.22228 A23 1.46225 0.00000 0.00000 -0.00009 -0.00009 1.46216 A24 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A25 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A26 0.85928 0.00000 0.00000 0.00002 0.00002 0.85930 A27 2.10322 0.00000 0.00000 -0.00008 -0.00008 2.10314 A28 2.06265 0.00000 0.00000 0.00018 0.00018 2.06283 A29 1.67950 0.00000 0.00000 -0.00006 -0.00006 1.67943 A30 1.86637 0.00000 0.00000 0.00003 0.00003 1.86640 A31 2.06259 0.00000 0.00000 0.00024 0.00024 2.06283 A32 1.67934 0.00000 0.00000 0.00009 0.00009 1.67943 A33 1.86643 0.00000 0.00000 -0.00003 -0.00003 1.86640 A34 1.90860 0.00001 0.00000 0.00102 0.00102 1.90962 A35 1.51415 0.00001 0.00000 0.00105 0.00105 1.51520 A36 1.90897 0.00001 0.00000 0.00065 0.00065 1.90962 A37 1.51459 0.00001 0.00000 0.00061 0.00061 1.51520 A38 0.93483 0.00000 0.00000 0.00006 0.00006 0.93489 A39 1.03756 0.00000 0.00000 0.00004 0.00004 1.03761 A40 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A41 0.95653 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-2.46258 D72 -1.43476 0.00000 0.00000 0.00051 0.00051 -1.43425 D73 -1.98363 0.00000 0.00000 -0.00003 -0.00003 -1.98366 D74 2.14381 0.00000 0.00000 0.00016 0.00016 2.14397 D75 2.07058 0.00000 0.00000 0.00039 0.00039 2.07097 D76 3.09893 0.00000 0.00000 0.00038 0.00038 3.09930 D77 2.55006 0.00000 0.00000 -0.00017 -0.00017 2.54989 D78 0.39431 0.00000 0.00000 0.00003 0.00003 0.39434 D79 2.52942 0.00000 0.00000 0.00044 0.00044 2.52987 D80 -2.72542 0.00000 0.00000 0.00043 0.00043 -2.72499 D81 3.00890 0.00000 0.00000 -0.00011 -0.00011 3.00879 D82 0.85315 0.00000 0.00000 0.00008 0.00008 0.85323 D83 0.90261 0.00000 0.00000 0.00021 0.00021 0.90281 D84 -2.70529 0.00000 0.00000 0.00032 0.00032 -2.70496 D85 -1.67688 0.00000 0.00000 0.00025 0.00025 -1.67663 D86 -2.15511 0.00000 0.00000 -0.00045 -0.00045 -2.15555 D87 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D88 1.43447 0.00000 0.00000 -0.00022 -0.00022 1.43425 D89 2.46288 0.00000 0.00000 -0.00030 -0.00030 2.46258 D90 1.98465 0.00000 0.00000 -0.00099 -0.00099 1.98366 D91 -2.14309 -0.00001 0.00000 -0.00088 -0.00088 -2.14397 D92 -3.09994 0.00000 0.00000 0.00064 0.00064 -3.09930 D93 -2.07153 0.00000 0.00000 0.00056 0.00056 -2.07097 D94 -2.54976 0.00000 0.00000 -0.00014 -0.00014 -2.54989 D95 -0.39431 0.00000 0.00000 -0.00002 -0.00002 -0.39434 D96 2.72433 0.00000 0.00000 0.00066 0.00066 2.72499 D97 -2.53045 0.00000 0.00000 0.00058 0.00058 -2.52987 D98 -3.00868 0.00000 0.00000 -0.00011 -0.00011 -3.00879 D99 -0.85323 0.00000 0.00000 0.00000 0.00000 -0.85323 D100 -0.90331 0.00001 0.00000 0.00049 0.00049 -0.90281 D101 -0.41216 0.00000 0.00000 0.00051 0.00051 -0.41166 D102 -0.05663 0.00000 0.00000 0.00066 0.00066 -0.05597 D103 -1.17512 0.00000 0.00000 0.00031 0.00031 -1.17482 D104 1.61106 0.00001 0.00000 0.00124 0.00124 1.61230 D105 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D106 0.35534 0.00000 0.00000 0.00034 0.00034 0.35568 D107 -0.76315 0.00000 0.00000 -0.00001 -0.00001 -0.76316 D108 2.02303 0.00001 0.00000 0.00093 0.00093 2.02396 D109 -2.33973 0.00000 0.00000 0.00021 0.00021 -2.33952 D110 -1.98420 0.00000 0.00000 0.00036 0.00036 -1.98384 D111 -3.10269 0.00000 0.00000 0.00001 0.00001 -3.10268 D112 -0.31651 0.00001 0.00000 0.00094 0.00094 -0.31556 D113 1.38773 0.00000 0.00000 0.00046 0.00046 1.38819 D114 1.74327 0.00000 0.00000 0.00061 0.00061 1.74388 D115 0.62478 0.00000 0.00000 0.00026 0.00026 0.62503 D116 -2.87223 0.00001 0.00000 0.00119 0.00119 -2.87104 D117 0.41091 0.00000 0.00000 0.00074 0.00074 0.41166 D118 0.05517 0.00000 0.00000 0.00080 0.00080 0.05597 D119 1.17418 0.00000 0.00000 0.00064 0.00064 1.17482 D120 -1.61199 -0.00001 0.00000 -0.00031 -0.00031 -1.61230 D121 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D122 -0.35592 0.00000 0.00000 0.00023 0.00023 -0.35568 D123 0.76309 0.00000 0.00000 0.00007 0.00007 0.76316 D124 -2.02308 -0.00001 0.00000 -0.00088 -0.00088 -2.02396 D125 -1.38854 0.00000 0.00000 0.00035 0.00035 -1.38819 D126 -1.74428 0.00000 0.00000 0.00040 0.00040 -1.74388 D127 -0.62527 0.00000 0.00000 0.00024 0.00024 -0.62503 D128 2.87174 -0.00001 0.00000 -0.00071 -0.00071 2.87104 D129 2.33904 0.00000 0.00000 0.00049 0.00049 2.33952 D130 1.98329 0.00000 0.00000 0.00055 0.00055 1.98384 D131 3.10230 0.00000 0.00000 0.00038 0.00038 3.10268 D132 0.31613 -0.00001 0.00000 -0.00057 -0.00057 0.31556 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.296662D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.0206 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3922 -DE/DX = 0.0 ! ! R6 R(1,14) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,16) 2.6771 -DE/DX = 0.0 ! ! R8 R(2,12) 2.457 -DE/DX = 0.0 ! ! R9 R(3,12) 2.3923 -DE/DX = 0.0 ! ! R10 R(3,16) 2.7774 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,6) 1.076 -DE/DX = 0.0 ! ! R13 R(4,8) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,9) 2.0206 -DE/DX = 0.0 ! ! R15 R(4,10) 2.4572 -DE/DX = 0.0 ! ! R16 R(4,11) 2.3923 -DE/DX = 0.0 ! ! R17 R(4,16) 2.6768 -DE/DX = 0.0 ! ! R18 R(5,9) 2.3923 -DE/DX = 0.0 ! ! R19 R(5,16) 2.7767 -DE/DX = 0.0 ! ! R20 R(6,9) 2.4571 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R22 R(8,9) 2.6768 -DE/DX = 0.0 ! ! R23 R(8,11) 2.7766 -DE/DX = 0.0 ! ! R24 R(8,12) 2.677 -DE/DX = 0.0 ! ! R25 R(8,13) 2.7773 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,16) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(12,14) 1.076 -DE/DX = 0.0 ! ! R31 R(12,16) 1.3893 -DE/DX = 0.0 ! ! R32 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8211 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.0079 -DE/DX = 0.0 ! ! A3 A(2,1,13) 85.5125 -DE/DX = 0.0 ! ! A4 A(2,1,14) 87.0763 -DE/DX = 0.0 ! ! A5 A(2,1,16) 131.0509 -DE/DX = 0.0 ! ! A6 A(3,1,8) 118.8795 -DE/DX = 0.0 ! ! A7 A(3,1,13) 122.6558 -DE/DX = 0.0 ! ! A8 A(3,1,14) 82.238 -DE/DX = 0.0 ! ! A9 A(8,1,14) 127.3352 -DE/DX = 0.0 ! ! A10 A(8,1,16) 83.7724 -DE/DX = 0.0 ! ! A11 A(13,1,14) 43.5892 -DE/DX = 0.0 ! ! A12 A(13,1,16) 49.2319 -DE/DX = 0.0 ! ! A13 A(14,1,16) 48.7948 -DE/DX = 0.0 ! ! A14 A(5,4,6) 113.823 -DE/DX = 0.0 ! ! A15 A(5,4,8) 118.8771 -DE/DX = 0.0 ! ! A16 A(5,4,10) 82.2645 -DE/DX = 0.0 ! ! A17 A(5,4,11) 122.6633 -DE/DX = 0.0 ! ! A18 A(6,4,8) 119.0112 -DE/DX = 0.0 ! ! A19 A(6,4,10) 87.0608 -DE/DX = 0.0 ! ! A20 A(6,4,11) 85.5394 -DE/DX = 0.0 ! ! A21 A(6,4,16) 131.0606 -DE/DX = 0.0 ! ! A22 A(8,4,10) 127.3217 -DE/DX = 0.0 ! ! A23 A(8,4,16) 83.7806 -DE/DX = 0.0 ! ! A24 A(10,4,11) 43.5878 -DE/DX = 0.0 ! ! A25 A(10,4,16) 48.7972 -DE/DX = 0.0 ! ! A26 A(11,4,16) 49.2331 -DE/DX = 0.0 ! ! A27 A(1,8,4) 120.5055 -DE/DX = 0.0 ! ! A28 A(1,8,7) 118.1811 -DE/DX = 0.0 ! ! A29 A(1,8,9) 96.228 -DE/DX = 0.0 ! ! A30 A(1,8,11) 106.9351 -DE/DX = 0.0 ! ! A31 A(4,8,7) 118.1778 -DE/DX = 0.0 ! ! A32 A(4,8,12) 96.2192 -DE/DX = 0.0 ! ! A33 A(4,8,13) 106.9386 -DE/DX = 0.0 ! ! A34 A(7,8,9) 109.3548 -DE/DX = 0.0 ! ! A35 A(7,8,11) 86.7545 -DE/DX = 0.0 ! ! A36 A(7,8,12) 109.376 -DE/DX = 0.0 ! ! A37 A(7,8,13) 86.7794 -DE/DX = 0.0 ! ! A38 A(9,8,12) 53.5619 -DE/DX = 0.0 ! ! A39 A(9,8,13) 59.4481 -DE/DX = 0.0 ! ! A40 A(11,8,12) 59.4501 -DE/DX = 0.0 ! ! A41 A(11,8,13) 54.8051 -DE/DX = 0.0 ! ! A42 A(5,9,6) 43.5891 -DE/DX = 0.0 ! ! A43 A(5,9,8) 49.2334 -DE/DX = 0.0 ! ! A44 A(5,9,10) 85.5462 -DE/DX = 0.0 ! ! A45 A(5,9,11) 122.6599 -DE/DX = 0.0 ! ! A46 A(6,9,8) 48.798 -DE/DX = 0.0 ! ! A47 A(6,9,10) 87.0653 -DE/DX = 0.0 ! ! A48 A(6,9,11) 82.2602 -DE/DX = 0.0 ! ! A49 A(6,9,16) 127.3254 -DE/DX = 0.0 ! ! A50 A(8,9,10) 131.0672 -DE/DX = 0.0 ! ! A51 A(8,9,16) 83.7823 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8195 -DE/DX = 0.0 ! ! A53 A(10,9,16) 119.0123 -DE/DX = 0.0 ! ! A54 A(11,9,16) 118.8763 -DE/DX = 0.0 ! ! A55 A(2,12,3) 43.5906 -DE/DX = 0.0 ! ! A56 A(2,12,8) 48.7956 -DE/DX = 0.0 ! ! A57 A(2,12,13) 82.2343 -DE/DX = 0.0 ! ! A58 A(2,12,14) 87.0808 -DE/DX = 0.0 ! ! A59 A(2,12,16) 127.3386 -DE/DX = 0.0 ! ! A60 A(3,12,8) 49.2322 -DE/DX = 0.0 ! ! A61 A(3,12,13) 122.6532 -DE/DX = 0.0 ! ! A62 A(3,12,14) 85.5193 -DE/DX = 0.0 ! ! A63 A(8,12,14) 131.0574 -DE/DX = 0.0 ! ! A64 A(8,12,16) 83.7739 -DE/DX = 0.0 ! ! A65 A(13,12,14) 113.8175 -DE/DX = 0.0 ! ! A66 A(13,12,16) 118.8788 -DE/DX = 0.0 ! ! A67 A(14,12,16) 119.0088 -DE/DX = 0.0 ! ! A68 A(1,16,4) 53.562 -DE/DX = 0.0 ! ! A69 A(1,16,5) 59.4505 -DE/DX = 0.0 ! ! A70 A(1,16,9) 96.2172 -DE/DX = 0.0 ! ! A71 A(1,16,15) 109.3853 -DE/DX = 0.0 ! ! A72 A(3,16,4) 59.4485 -DE/DX = 0.0 ! ! A73 A(3,16,5) 54.8066 -DE/DX = 0.0 ! ! A74 A(3,16,9) 106.9373 -DE/DX = 0.0 ! ! A75 A(3,16,15) 86.7894 -DE/DX = 0.0 ! ! A76 A(4,16,12) 96.2263 -DE/DX = 0.0 ! ! A77 A(4,16,15) 109.3641 -DE/DX = 0.0 ! ! A78 A(5,16,12) 106.9339 -DE/DX = 0.0 ! ! A79 A(5,16,15) 86.7646 -DE/DX = 0.0 ! ! A80 A(9,16,12) 120.5018 -DE/DX = 0.0 ! ! A81 A(9,16,15) 118.1811 -DE/DX = 0.0 ! ! A82 A(12,16,15) 118.1843 -DE/DX = 0.0 ! ! D1 D(2,1,8,4) 177.7403 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 18.1141 -DE/DX = 0.0 ! ! D3 D(2,1,8,9) 134.0068 -DE/DX = 0.0 ! ! D4 D(2,1,8,11) 113.6229 -DE/DX = 0.0 ! ! D5 D(3,1,8,4) -35.8266 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) 164.5472 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -79.56 -DE/DX = 0.0 ! ! D8 D(3,1,8,11) -99.944 -DE/DX = 0.0 ! ! D9 D(14,1,8,4) 67.2779 -DE/DX = 0.0 ! ! D10 D(14,1,8,7) -92.3483 -DE/DX = 0.0 ! ! D11 D(14,1,8,9) 23.5444 -DE/DX = 0.0 ! ! D12 D(14,1,8,11) 3.1604 -DE/DX = 0.0 ! ! D13 D(16,1,8,4) 43.7225 -DE/DX = 0.0 ! ! D14 D(16,1,8,7) -115.9037 -DE/DX = 0.0 ! ! D15 D(16,1,8,9) -0.011 -DE/DX = 0.0 ! ! D16 D(16,1,8,11) -20.395 -DE/DX = 0.0 ! ! D17 D(2,1,16,4) -146.0837 -DE/DX = 0.0 ! ! D18 D(2,1,16,5) -172.3767 -DE/DX = 0.0 ! ! D19 D(2,1,16,9) -123.471 -DE/DX = 0.0 ! ! D20 D(2,1,16,15) 113.7134 -DE/DX = 0.0 ! ! D21 D(8,1,16,4) -22.5915 -DE/DX = 0.0 ! ! D22 D(8,1,16,5) -48.8845 -DE/DX = 0.0 ! ! D23 D(8,1,16,9) 0.0212 -DE/DX = 0.0 ! ! D24 D(8,1,16,15) -122.7944 -DE/DX = 0.0 ! ! D25 D(13,1,16,4) -118.6868 -DE/DX = 0.0 ! ! D26 D(13,1,16,5) -144.9798 -DE/DX = 0.0 ! ! D27 D(13,1,16,9) -96.0742 -DE/DX = 0.0 ! ! D28 D(13,1,16,15) 141.1103 -DE/DX = 0.0 ! ! D29 D(14,1,16,4) -177.609 -DE/DX = 0.0 ! ! D30 D(14,1,16,5) 156.098 -DE/DX = 0.0 ! ! D31 D(14,1,16,9) -154.9963 -DE/DX = 0.0 ! ! D32 D(14,1,16,15) 82.1881 -DE/DX = 0.0 ! ! D33 D(1,3,12,16) -116.2472 -DE/DX = 0.0 ! ! D34 D(5,4,8,1) 35.799 -DE/DX = 0.0 ! ! D35 D(5,4,8,7) -164.5742 -DE/DX = 0.0 ! ! D36 D(5,4,8,12) 79.5148 -DE/DX = 0.0 ! ! D37 D(5,4,8,13) 99.8866 -DE/DX = 0.0 ! ! D38 D(6,4,8,1) -177.7622 -DE/DX = 0.0 ! ! D39 D(6,4,8,7) -18.1353 -DE/DX = 0.0 ! ! D40 D(6,4,8,12) -134.0464 -DE/DX = 0.0 ! ! D41 D(6,4,8,13) -113.6745 -DE/DX = 0.0 ! ! D42 D(10,4,8,1) -67.332 -DE/DX = 0.0 ! ! D43 D(10,4,8,7) 92.2949 -DE/DX = 0.0 ! ! D44 D(10,4,8,12) -23.6162 -DE/DX = 0.0 ! ! D45 D(10,4,8,13) -3.2443 -DE/DX = 0.0 ! ! D46 D(16,4,8,1) -43.7258 -DE/DX = 0.0 ! ! D47 D(16,4,8,7) 115.901 -DE/DX = 0.0 ! ! D48 D(16,4,8,12) -0.0101 -DE/DX = 0.0 ! ! D49 D(16,4,8,13) 20.3618 -DE/DX = 0.0 ! ! D50 D(6,4,16,1) 146.1004 -DE/DX = 0.0 ! ! D51 D(6,4,16,3) 172.3889 -DE/DX = 0.0 ! ! D52 D(6,4,16,12) 123.5285 -DE/DX = 0.0 ! ! D53 D(6,4,16,15) -113.6554 -DE/DX = 0.0 ! ! D54 D(8,4,16,1) 22.5912 -DE/DX = 0.0 ! ! D55 D(8,4,16,3) 48.8797 -DE/DX = 0.0 ! ! D56 D(8,4,16,12) 0.0194 -DE/DX = 0.0 ! ! D57 D(8,4,16,15) 122.8354 -DE/DX = 0.0 ! ! D58 D(10,4,16,1) 177.5507 -DE/DX = 0.0 ! ! D59 D(10,4,16,3) -156.1608 -DE/DX = 0.0 ! ! D60 D(10,4,16,12) 154.9788 -DE/DX = 0.0 ! ! D61 D(10,4,16,15) -82.2051 -DE/DX = 0.0 ! ! D62 D(11,4,16,1) 118.6322 -DE/DX = 0.0 ! ! D63 D(11,4,16,3) 144.9207 -DE/DX = 0.0 ! ! D64 D(11,4,16,12) 96.0604 -DE/DX = 0.0 ! ! D65 D(11,4,16,15) -141.1236 -DE/DX = 0.0 ! ! D66 D(4,5,9,16) 116.2949 -DE/DX = 0.0 ! ! D67 D(1,8,9,5) 96.0645 -DE/DX = 0.0 ! ! D68 D(1,8,9,6) 154.9843 -DE/DX = 0.0 ! ! D69 D(1,8,9,10) 123.5365 -DE/DX = 0.0 ! ! D70 D(1,8,9,16) 0.0212 -DE/DX = 0.0 ! ! D71 D(7,8,9,5) -141.1255 -DE/DX = 0.0 ! ! D72 D(7,8,9,6) -82.2057 -DE/DX = 0.0 ! ! D73 D(7,8,9,10) -113.6535 -DE/DX = 0.0 ! ! D74 D(7,8,9,16) 122.8312 -DE/DX = 0.0 ! ! D75 D(12,8,9,5) 118.6357 -DE/DX = 0.0 ! ! D76 D(12,8,9,6) 177.5554 -DE/DX = 0.0 ! ! D77 D(12,8,9,10) 146.1077 -DE/DX = 0.0 ! ! D78 D(12,8,9,16) 22.5923 -DE/DX = 0.0 ! ! D79 D(13,8,9,5) 144.9252 -DE/DX = 0.0 ! ! D80 D(13,8,9,6) -156.1551 -DE/DX = 0.0 ! ! D81 D(13,8,9,10) 172.3972 -DE/DX = 0.0 ! ! D82 D(13,8,9,16) 48.8819 -DE/DX = 0.0 ! ! D83 D(9,8,11,4) 51.7156 -DE/DX = 0.0 ! ! D84 D(4,8,12,2) -155.0015 -DE/DX = 0.0 ! ! D85 D(4,8,12,3) -96.0779 -DE/DX = 0.0 ! ! D86 D(4,8,12,14) -123.4785 -DE/DX = 0.0 ! ! D87 D(4,8,12,16) 0.0194 -DE/DX = 0.0 ! ! D88 D(7,8,12,2) 82.189 -DE/DX = 0.0 ! ! D89 D(7,8,12,3) 141.1126 -DE/DX = 0.0 ! ! D90 D(7,8,12,14) 113.7121 -DE/DX = 0.0 ! ! D91 D(7,8,12,16) -122.7901 -DE/DX = 0.0 ! ! D92 D(9,8,12,2) -177.6135 -DE/DX = 0.0 ! ! D93 D(9,8,12,3) -118.6899 -DE/DX = 0.0 ! ! D94 D(9,8,12,14) -146.0904 -DE/DX = 0.0 ! ! D95 D(9,8,12,16) -22.5926 -DE/DX = 0.0 ! ! D96 D(11,8,12,2) 156.0924 -DE/DX = 0.0 ! ! D97 D(11,8,12,3) -144.9841 -DE/DX = 0.0 ! ! D98 D(11,8,12,14) -172.3846 -DE/DX = 0.0 ! ! D99 D(11,8,12,16) -48.8867 -DE/DX = 0.0 ! ! D100 D(12,8,13,1) -51.7556 -DE/DX = 0.0 ! ! D101 D(6,9,16,1) -23.6153 -DE/DX = 0.0 ! ! D102 D(6,9,16,3) -3.2447 -DE/DX = 0.0 ! ! D103 D(6,9,16,12) -67.3296 -DE/DX = 0.0 ! ! D104 D(6,9,16,15) 92.3069 -DE/DX = 0.0 ! ! D105 D(8,9,16,1) -0.011 -DE/DX = 0.0 ! ! D106 D(8,9,16,3) 20.3596 -DE/DX = 0.0 ! ! D107 D(8,9,16,12) -43.7253 -DE/DX = 0.0 ! ! D108 D(8,9,16,15) 115.9112 -DE/DX = 0.0 ! ! D109 D(10,9,16,1) -134.0568 -DE/DX = 0.0 ! ! D110 D(10,9,16,3) -113.6862 -DE/DX = 0.0 ! ! D111 D(10,9,16,12) -177.7711 -DE/DX = 0.0 ! ! D112 D(10,9,16,15) -18.1346 -DE/DX = 0.0 ! ! D113 D(11,9,16,1) 79.5113 -DE/DX = 0.0 ! ! D114 D(11,9,16,3) 99.8819 -DE/DX = 0.0 ! ! D115 D(11,9,16,12) 35.797 -DE/DX = 0.0 ! ! D116 D(11,9,16,15) -164.5665 -DE/DX = 0.0 ! ! D117 D(2,12,16,4) 23.5436 -DE/DX = 0.0 ! ! D118 D(2,12,16,5) 3.161 -DE/DX = 0.0 ! ! D119 D(2,12,16,9) 67.2755 -DE/DX = 0.0 ! ! D120 D(2,12,16,15) -92.3603 -DE/DX = 0.0 ! ! D121 D(8,12,16,4) -0.0101 -DE/DX = 0.0 ! ! D122 D(8,12,16,5) -20.3927 -DE/DX = 0.0 ! ! D123 D(8,12,16,9) 43.7218 -DE/DX = 0.0 ! ! D124 D(8,12,16,15) -115.914 -DE/DX = 0.0 ! ! D125 D(13,12,16,4) -79.5572 -DE/DX = 0.0 ! ! D126 D(13,12,16,5) -99.9399 -DE/DX = 0.0 ! ! D127 D(13,12,16,9) -35.8254 -DE/DX = 0.0 ! ! D128 D(13,12,16,15) 164.5388 -DE/DX = 0.0 ! ! D129 D(14,12,16,4) 134.017 -DE/DX = 0.0 ! ! D130 D(14,12,16,5) 113.6343 -DE/DX = 0.0 ! ! D131 D(14,12,16,9) 177.7489 -DE/DX = 0.0 ! ! D132 D(14,12,16,15) 18.113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RHF|3-21G|C6H10|MC1210|04-Feb-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,0.982759695,1.205955609,-0.2357233444|H,1.2966603152,2.1 253353522,0.226845086|H,0.8513037314,1.2782503129,-1.2994361025|C,0.98 20485537,-1.2064131856,-0.2362116722|H,0.8501314731,-1.2780224555,-1.2 999094824|H,1.2956621841,-2.1261990268,0.2257253153|H,1.7758534816,-0. 0008152636,1.3179826592|C,1.4063753817,-0.0004681257,0.30754232|C,-0.9 825821602,-1.2058929955,0.2360895354|H,-1.296765145,-2.1255420414,-0.2 257391658|H,-0.8506525894,-1.2775410898,1.2997877852|C,-0.9820611532,1 .2064336189,0.2356576855|H,-0.8505301784,1.278588278,1.2993754221|H,-1 .2955890617,2.1260165811,-0.2267665134|H,-1.7759814705,0.0001264945,-1 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 22:05:23 2013.