Entering Link 1 = C:\G09W\l1.exe PID= 4012. 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 15-Mar-2013 ****************************************** %chk=H:\3rdyearlab\mod_3\diels\OPTIMISATION_CYCLOHEXAMAL_ENDO_CKAYE_2.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97087 -0.7613 1.44151 C -1.05271 -1.28739 0.0109 C -1.05275 1.28737 0.01076 C -0.97093 0.76143 1.44143 H -1.84315 -1.15005 2.02647 H -0.03935 -1.15028 1.92953 H -1.84328 1.15017 2.02631 H -0.03948 1.15054 1.92946 C -2.33154 -0.76185 -0.6388 H -2.40922 -1.15078 -1.68612 H -3.21558 -1.1494 -0.07058 C -2.33155 0.76173 -0.63891 H -2.40917 1.1505 -1.6863 H -3.21562 1.14936 -0.0708 H -1.04693 2.40892 0.01319 H -1.04685 -2.40894 0.01344 C 0.13455 0.7729 -0.802 C 0.13457 -0.77296 -0.80194 C 1.47147 1.14255 -0.20042 C 1.47149 -1.14254 -0.20034 O 2.01357 2.20898 0.03879 O 2.01365 -2.20894 0.03888 O 2.21367 0.00002 0.11421 H 0.08557 1.17909 -1.84644 H 0.08557 -1.17924 -1.84635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 estimate D2E/DX2 ! ! R2 R(1,4) 1.5227 estimate D2E/DX2 ! ! R3 R(1,5) 1.1199 estimate D2E/DX2 ! ! R4 R(1,6) 1.1212 estimate D2E/DX2 ! ! R5 R(2,9) 1.5276 estimate D2E/DX2 ! ! R6 R(2,16) 1.1216 estimate D2E/DX2 ! ! R7 R(2,18) 1.5281 estimate D2E/DX2 ! ! R8 R(3,4) 1.5265 estimate D2E/DX2 ! ! R9 R(3,12) 1.5276 estimate D2E/DX2 ! ! R10 R(3,15) 1.1216 estimate D2E/DX2 ! ! R11 R(3,17) 1.5281 estimate D2E/DX2 ! ! R12 R(4,7) 1.1199 estimate D2E/DX2 ! ! R13 R(4,8) 1.1212 estimate D2E/DX2 ! ! R14 R(9,10) 1.1199 estimate D2E/DX2 ! ! R15 R(9,11) 1.1201 estimate D2E/DX2 ! ! R16 R(9,12) 1.5236 estimate D2E/DX2 ! ! R17 R(12,13) 1.1199 estimate D2E/DX2 ! ! R18 R(12,14) 1.1201 estimate D2E/DX2 ! ! R19 R(17,18) 1.5459 estimate D2E/DX2 ! ! R20 R(17,19) 1.5119 estimate D2E/DX2 ! ! R21 R(17,24) 1.1217 estimate D2E/DX2 ! ! R22 R(18,20) 1.5119 estimate D2E/DX2 ! ! R23 R(18,25) 1.1217 estimate D2E/DX2 ! ! R24 R(19,21) 1.22 estimate D2E/DX2 ! ! R25 R(19,23) 1.3983 estimate D2E/DX2 ! ! R26 R(20,22) 1.22 estimate D2E/DX2 ! ! R27 R(20,23) 1.3983 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.1571 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.1556 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4443 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.3116 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.3024 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4169 estimate D2E/DX2 ! ! A7 A(1,2,9) 108.9596 estimate D2E/DX2 ! ! A8 A(1,2,16) 110.013 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.9288 estimate D2E/DX2 ! ! A10 A(9,2,16) 110.4473 estimate D2E/DX2 ! ! A11 A(9,2,18) 107.9621 estimate D2E/DX2 ! ! A12 A(16,2,18) 109.4995 estimate D2E/DX2 ! ! A13 A(4,3,12) 108.9596 estimate D2E/DX2 ! ! A14 A(4,3,15) 110.013 estimate D2E/DX2 ! ! A15 A(4,3,17) 109.9294 estimate D2E/DX2 ! ! A16 A(12,3,15) 110.4474 estimate D2E/DX2 ! ! A17 A(12,3,17) 107.9615 estimate D2E/DX2 ! ! A18 A(15,3,17) 109.4995 estimate D2E/DX2 ! ! A19 A(1,4,3) 110.1572 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.3115 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.3025 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.1551 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4446 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.417 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.6528 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.0218 estimate D2E/DX2 ! ! A27 A(2,9,12) 110.1239 estimate D2E/DX2 ! ! A28 A(10,9,11) 107.4285 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.3173 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.2451 estimate D2E/DX2 ! ! A31 A(3,12,9) 110.1238 estimate D2E/DX2 ! ! A32 A(3,12,13) 109.6525 estimate D2E/DX2 ! ! A33 A(3,12,14) 109.0223 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.3172 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.2452 estimate D2E/DX2 ! ! A36 A(13,12,14) 107.4284 estimate D2E/DX2 ! ! A37 A(3,17,18) 109.6742 estimate D2E/DX2 ! ! A38 A(3,17,19) 113.1482 estimate D2E/DX2 ! ! A39 A(3,17,24) 109.8405 estimate D2E/DX2 ! ! A40 A(18,17,19) 104.1504 estimate D2E/DX2 ! ! A41 A(18,17,24) 111.2326 estimate D2E/DX2 ! ! A42 A(19,17,24) 108.6968 estimate D2E/DX2 ! ! A43 A(2,18,17) 109.6741 estimate D2E/DX2 ! ! A44 A(2,18,20) 113.1476 estimate D2E/DX2 ! ! A45 A(2,18,25) 109.8406 estimate D2E/DX2 ! ! A46 A(17,18,20) 104.1504 estimate D2E/DX2 ! ! A47 A(17,18,25) 111.2328 estimate D2E/DX2 ! ! A48 A(20,18,25) 108.6973 estimate D2E/DX2 ! ! A49 A(17,19,21) 133.2083 estimate D2E/DX2 ! ! A50 A(17,19,23) 111.0459 estimate D2E/DX2 ! ! A51 A(21,19,23) 115.7386 estimate D2E/DX2 ! ! A52 A(18,20,22) 133.2083 estimate D2E/DX2 ! ! A53 A(18,20,23) 111.0459 estimate D2E/DX2 ! ! A54 A(22,20,23) 115.7384 estimate D2E/DX2 ! ! A55 A(19,23,20) 109.591 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.0926 estimate D2E/DX2 ! ! D2 D(4,1,2,16) 179.6923 estimate D2E/DX2 ! ! D3 D(4,1,2,18) 59.0329 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 62.1698 estimate D2E/DX2 ! ! D5 D(5,1,2,16) -59.0452 estimate D2E/DX2 ! ! D6 D(5,1,2,18) -179.7047 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.4706 estimate D2E/DX2 ! ! D8 D(6,1,2,16) 58.2556 estimate D2E/DX2 ! ! D9 D(6,1,2,18) -62.4039 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0027 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.5667 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.9274 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.5727 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -0.0033 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5026 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.9215 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.5091 estimate D2E/DX2 ! ! D18 D(6,1,4,8) -0.0032 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -179.3554 estimate D2E/DX2 ! ! D20 D(1,2,9,11) -61.9986 estimate D2E/DX2 ! ! D21 D(1,2,9,12) 59.0755 estimate D2E/DX2 ! ! D22 D(16,2,9,10) -58.4059 estimate D2E/DX2 ! ! D23 D(16,2,9,11) 58.9509 estimate D2E/DX2 ! ! D24 D(16,2,9,12) -179.9749 estimate D2E/DX2 ! ! D25 D(18,2,9,10) 61.288 estimate D2E/DX2 ! ! D26 D(18,2,9,11) 178.6448 estimate D2E/DX2 ! ! D27 D(18,2,9,12) -60.281 estimate D2E/DX2 ! ! D28 D(1,2,18,17) -58.7405 estimate D2E/DX2 ! ! D29 D(1,2,18,20) 57.0583 estimate D2E/DX2 ! ! D30 D(1,2,18,25) 178.7194 estimate D2E/DX2 ! ! D31 D(9,2,18,17) 60.0 estimate D2E/DX2 ! ! D32 D(9,2,18,20) 175.7988 estimate D2E/DX2 ! ! D33 D(9,2,18,25) -62.5401 estimate D2E/DX2 ! ! D34 D(16,2,18,17) -179.7092 estimate D2E/DX2 ! ! D35 D(16,2,18,20) -63.9105 estimate D2E/DX2 ! ! D36 D(16,2,18,25) 57.7507 estimate D2E/DX2 ! ! D37 D(12,3,4,1) 59.0958 estimate D2E/DX2 ! ! D38 D(12,3,4,7) -62.1662 estimate D2E/DX2 ! ! D39 D(12,3,4,8) -179.467 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -179.6891 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 59.0488 estimate D2E/DX2 ! ! D42 D(15,3,4,8) -58.2519 estimate D2E/DX2 ! ! D43 D(17,3,4,1) -59.0292 estimate D2E/DX2 ! ! D44 D(17,3,4,7) 179.7087 estimate D2E/DX2 ! ! D45 D(17,3,4,8) 62.4079 estimate D2E/DX2 ! ! D46 D(4,3,12,9) -59.0722 estimate D2E/DX2 ! ! D47 D(4,3,12,13) 179.3591 estimate D2E/DX2 ! ! D48 D(4,3,12,14) 62.0023 estimate D2E/DX2 ! ! D49 D(15,3,12,9) 179.9783 estimate D2E/DX2 ! ! D50 D(15,3,12,13) 58.4096 estimate D2E/DX2 ! ! D51 D(15,3,12,14) -58.9472 estimate D2E/DX2 ! ! D52 D(17,3,12,9) 60.2846 estimate D2E/DX2 ! ! D53 D(17,3,12,13) -61.2841 estimate D2E/DX2 ! ! D54 D(17,3,12,14) -178.6409 estimate D2E/DX2 ! ! D55 D(4,3,17,18) 58.7418 estimate D2E/DX2 ! ! D56 D(4,3,17,19) -57.0573 estimate D2E/DX2 ! ! D57 D(4,3,17,24) -178.7182 estimate D2E/DX2 ! ! D58 D(12,3,17,18) -59.9986 estimate D2E/DX2 ! ! D59 D(12,3,17,19) -175.7978 estimate D2E/DX2 ! ! D60 D(12,3,17,24) 62.5414 estimate D2E/DX2 ! ! D61 D(15,3,17,18) 179.7109 estimate D2E/DX2 ! ! D62 D(15,3,17,19) 63.9117 estimate D2E/DX2 ! ! D63 D(15,3,17,24) -57.7492 estimate D2E/DX2 ! ! D64 D(2,9,12,3) -0.0028 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 121.1694 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -120.3427 estimate D2E/DX2 ! ! D67 D(10,9,12,3) -121.1754 estimate D2E/DX2 ! ! D68 D(10,9,12,13) -0.0033 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 118.4847 estimate D2E/DX2 ! ! D70 D(11,9,12,3) 120.3366 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -118.4912 estimate D2E/DX2 ! ! D72 D(11,9,12,14) -0.0033 estimate D2E/DX2 ! ! D73 D(3,17,18,2) -0.0015 estimate D2E/DX2 ! ! D74 D(3,17,18,20) -121.3793 estimate D2E/DX2 ! ! D75 D(3,17,18,25) 121.708 estimate D2E/DX2 ! ! D76 D(19,17,18,2) 121.377 estimate D2E/DX2 ! ! D77 D(19,17,18,20) -0.0008 estimate D2E/DX2 ! ! D78 D(19,17,18,25) -116.9135 estimate D2E/DX2 ! ! D79 D(24,17,18,2) -121.7109 estimate D2E/DX2 ! ! D80 D(24,17,18,20) 116.9113 estimate D2E/DX2 ! ! D81 D(24,17,18,25) -0.0014 estimate D2E/DX2 ! ! D82 D(3,17,19,21) -61.2378 estimate D2E/DX2 ! ! D83 D(3,17,19,23) 119.815 estimate D2E/DX2 ! ! D84 D(18,17,19,21) 179.7238 estimate D2E/DX2 ! ! D85 D(18,17,19,23) 0.7766 estimate D2E/DX2 ! ! D86 D(24,17,19,21) 61.0634 estimate D2E/DX2 ! ! D87 D(24,17,19,23) -117.8838 estimate D2E/DX2 ! ! D88 D(2,18,20,22) 61.242 estimate D2E/DX2 ! ! D89 D(2,18,20,23) -119.8132 estimate D2E/DX2 ! ! D90 D(17,18,20,22) -179.72 estimate D2E/DX2 ! ! D91 D(17,18,20,23) -0.7752 estimate D2E/DX2 ! ! D92 D(25,18,20,22) -61.0592 estimate D2E/DX2 ! ! D93 D(25,18,20,23) 117.8856 estimate D2E/DX2 ! ! D94 D(17,19,23,20) -1.3054 estimate D2E/DX2 ! ! D95 D(21,19,23,20) 179.5464 estimate D2E/DX2 ! ! D96 D(18,20,23,19) 1.3049 estimate D2E/DX2 ! ! D97 D(22,20,23,19) -179.549 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970868 -0.761296 1.441508 2 6 0 -1.052707 -1.287386 0.010897 3 6 0 -1.052749 1.287370 0.010763 4 6 0 -0.970933 0.761429 1.441431 5 1 0 -1.843151 -1.150052 2.026472 6 1 0 -0.039350 -1.150276 1.929526 7 1 0 -1.843284 1.150168 2.026306 8 1 0 -0.039477 1.150540 1.929461 9 6 0 -2.331541 -0.761852 -0.638797 10 1 0 -2.409221 -1.150784 -1.686120 11 1 0 -3.215577 -1.149403 -0.070576 12 6 0 -2.331548 0.761728 -0.638913 13 1 0 -2.409172 1.150499 -1.686300 14 1 0 -3.215620 1.149359 -0.070802 15 1 0 -1.046927 2.408922 0.013192 16 1 0 -1.046849 -2.408937 0.013440 17 6 0 0.134552 0.772895 -0.802000 18 6 0 0.134565 -0.772957 -0.801939 19 6 0 1.471467 1.142545 -0.200416 20 6 0 1.471494 -1.142537 -0.200344 21 8 0 2.013572 2.208979 0.038787 22 8 0 2.013646 -2.208942 0.038882 23 8 0 2.213669 0.000023 0.114212 24 1 0 0.085572 1.179089 -1.846442 25 1 0 0.085566 -1.179237 -1.846346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526472 0.000000 3 C 2.500154 2.574756 0.000000 4 C 1.522725 2.500151 1.526473 0.000000 5 H 1.119907 2.169379 3.260191 2.181008 0.000000 6 H 1.121246 2.174127 3.263548 2.181903 1.806404 7 H 2.181007 3.260146 2.169374 1.119908 2.300220 8 H 2.181904 3.263588 2.174131 1.121245 2.924957 9 C 2.485780 1.527647 2.501309 2.915302 2.737313 10 H 3.464479 2.176846 3.265582 3.937868 3.755499 11 H 2.734181 2.168798 3.259188 3.312985 2.506225 12 C 2.915339 2.501311 1.527647 2.485780 3.316280 13 H 3.937875 3.265541 2.176842 3.464478 4.404270 14 H 3.313095 3.259232 2.168804 2.734220 3.401400 15 H 3.477953 3.696313 1.121570 2.181714 4.165761 16 H 2.181713 1.121569 3.696313 3.477951 2.504234 17 C 2.934114 2.512995 1.528055 2.501042 3.950859 18 C 2.501034 1.528056 2.512996 2.934140 3.471811 19 C 3.505071 3.510082 2.537171 2.967529 4.604533 20 C 2.967517 2.537163 3.510102 3.505134 3.993199 21 O 4.438135 4.650528 3.201948 3.601400 5.487102 22 O 3.601439 3.201963 4.650566 4.438238 4.466167 23 O 3.533072 3.512450 3.512471 3.533120 4.630032 24 H 3.961284 3.290727 2.180988 3.478613 4.913688 25 H 3.478608 2.180989 3.290709 3.961294 4.326606 6 7 8 9 10 6 H 0.000000 7 H 2.924993 0.000000 8 H 2.300816 1.806405 0.000000 9 C 3.464289 3.316171 3.937861 0.000000 10 H 4.323099 4.404177 4.897367 1.119905 0.000000 11 H 3.753509 3.401195 4.401988 1.120085 1.805601 12 C 3.937869 2.737276 3.464291 1.523580 2.181829 13 H 4.897328 3.755486 4.323099 2.181828 2.301283 14 H 4.402082 2.506226 3.753523 2.181041 2.924071 15 H 4.165986 2.504251 2.504110 3.482690 4.173130 16 H 2.504130 4.165713 4.166031 2.188318 2.515454 17 C 3.345155 3.471813 2.762930 2.909244 3.309530 18 C 2.762882 3.950856 3.345247 2.471521 2.719444 19 C 3.475090 3.993235 2.611397 4.275719 4.746200 20 C 2.611332 4.604587 3.475242 3.847108 4.155424 21 O 4.367376 4.466167 2.984954 5.307067 5.815876 22 O 2.984979 5.487202 4.367576 4.629683 4.863855 23 O 3.113623 4.630098 3.113757 4.669733 5.092805 24 H 4.438410 4.326604 3.778081 3.326874 3.417309 25 H 3.778049 4.913657 4.438492 2.734006 2.500089 11 12 13 14 15 11 H 0.000000 12 C 2.181040 0.000000 13 H 2.924107 1.119905 0.000000 14 H 2.298762 1.120085 1.805601 0.000000 15 H 4.167942 2.188319 2.515475 2.509339 0.000000 16 H 2.509356 3.482690 4.173083 4.167989 4.817859 17 C 3.931104 2.471512 2.719394 3.449642 2.176468 18 C 3.449646 2.909218 3.309437 3.931107 3.490661 19 C 5.219029 3.847106 4.155391 4.688884 2.826950 20 C 4.688872 4.275710 4.746119 5.219062 4.359003 21 O 6.215681 4.629674 4.863843 5.336596 3.067130 22 O 5.336607 5.307070 5.815790 6.215741 5.540075 23 O 5.552661 4.669731 5.092749 5.552691 4.055180 24 H 4.412840 2.734005 2.500042 3.748553 2.500656 25 H 3.748572 3.326812 3.417163 4.412793 4.197059 16 17 18 19 20 16 H 0.000000 17 C 3.490660 0.000000 18 C 2.176468 1.545852 0.000000 19 C 4.358976 1.511915 2.412112 0.000000 20 C 2.826928 2.412112 1.511914 2.285082 0.000000 21 O 5.540033 2.509975 3.623456 1.219991 3.403482 22 O 3.067128 3.623455 2.509976 3.403482 1.219991 23 O 4.055147 2.399896 2.399897 1.398289 1.398289 24 H 4.197079 1.121718 2.214468 2.152079 3.165496 25 H 2.500666 2.214470 1.121718 3.165514 2.152084 21 22 23 24 25 21 O 0.000000 22 O 4.417921 0.000000 23 O 2.219282 2.219281 0.000000 24 H 2.886511 4.330204 3.124605 0.000000 25 H 4.330236 2.886498 3.124622 2.358326 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.970868 -0.761296 1.441508 2 6 0 -1.052707 -1.287386 0.010897 3 6 0 -1.052749 1.287370 0.010763 4 6 0 -0.970933 0.761429 1.441431 5 1 0 -1.843151 -1.150052 2.026472 6 1 0 -0.039350 -1.150276 1.929526 7 1 0 -1.843284 1.150168 2.026306 8 1 0 -0.039477 1.150540 1.929461 9 6 0 -2.331541 -0.761852 -0.638797 10 1 0 -2.409221 -1.150784 -1.686120 11 1 0 -3.215577 -1.149403 -0.070576 12 6 0 -2.331548 0.761728 -0.638913 13 1 0 -2.409172 1.150499 -1.686300 14 1 0 -3.215620 1.149359 -0.070802 15 1 0 -1.046927 2.408922 0.013192 16 1 0 -1.046849 -2.408937 0.013440 17 6 0 0.134552 0.772895 -0.802000 18 6 0 0.134565 -0.772957 -0.801939 19 6 0 1.471467 1.142545 -0.200416 20 6 0 1.471494 -1.142537 -0.200344 21 8 0 2.013572 2.208979 0.038787 22 8 0 2.013646 -2.208942 0.038882 23 8 0 2.213669 0.000023 0.114212 24 1 0 0.085572 1.179089 -1.846442 25 1 0 0.085566 -1.179237 -1.846346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658030 0.8639801 0.6522930 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4167801087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Simple Huckel Guess. 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) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.213872659406 A.U. after 15 cycles Convg = 0.2766D-08 -V/T = 0.9956 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58981 -1.47916 -1.45222 -1.37223 -1.21937 Alpha occ. eigenvalues -- -1.21609 -1.18068 -0.97937 -0.89437 -0.88142 Alpha occ. eigenvalues -- -0.86176 -0.79408 -0.69671 -0.68827 -0.66767 Alpha occ. eigenvalues -- -0.64995 -0.63242 -0.60183 -0.59650 -0.56614 Alpha occ. eigenvalues -- -0.55832 -0.55252 -0.52155 -0.50587 -0.50414 Alpha occ. eigenvalues -- -0.50235 -0.50105 -0.49353 -0.46448 -0.45840 Alpha occ. eigenvalues -- -0.43566 -0.43076 -0.42247 -0.42184 -0.41621 Alpha virt. eigenvalues -- 0.01035 0.03638 0.05644 0.07853 0.09183 Alpha virt. eigenvalues -- 0.09248 0.09965 0.11524 0.11942 0.12452 Alpha virt. eigenvalues -- 0.12495 0.12605 0.12767 0.13351 0.13878 Alpha virt. eigenvalues -- 0.14135 0.14442 0.14753 0.15010 0.16005 Alpha virt. eigenvalues -- 0.16282 0.16644 0.16806 0.16938 0.17114 Alpha virt. eigenvalues -- 0.17206 0.18990 0.22153 0.22566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164437 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088533 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164437 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.905583 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904966 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.905584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.904964 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156003 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.915148 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906698 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156004 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.915149 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.906698 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.884854 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.884854 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136416 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136416 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.695235 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.695235 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.256291 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.256291 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248950 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861362 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 O 0.000000 22 O 0.000000 23 O 0.000000 24 H 0.000000 25 H 0.861361 Mulliken atomic charges: 1 1 C -0.164437 2 C -0.088533 3 C -0.088532 4 C -0.164437 5 H 0.094417 6 H 0.095034 7 H 0.094416 8 H 0.095036 9 C -0.156003 10 H 0.084852 11 H 0.093302 12 C -0.156004 13 H 0.084851 14 H 0.093302 15 H 0.115146 16 H 0.115146 17 C -0.136416 18 C -0.136416 19 C 0.304765 20 C 0.304765 21 O -0.256291 22 O -0.256291 23 O -0.248950 24 H 0.138638 25 H 0.138639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025014 2 C 0.026612 3 C 0.026614 4 C 0.025015 9 C 0.022151 12 C 0.022150 17 C 0.002222 18 C 0.002223 19 C 0.304765 20 C 0.304765 21 O -0.256291 22 O -0.256291 23 O -0.248950 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2521 Y= -0.0001 Z= -1.6484 Tot= 5.5047 N-N= 4.964167801087D+02 E-N=-8.918118482839D+02 KE=-4.903110171148D+01 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 0.000034652 0.000016883 -0.000015267 2 6 0.000002190 0.000018709 -0.000015050 3 6 0.000002522 -0.000018675 -0.000014338 4 6 0.000034198 -0.000016408 -0.000016203 5 1 -0.000003362 -0.000004098 -0.000000374 6 1 -0.000003715 0.000003759 -0.000003723 7 1 -0.000003083 0.000004112 -0.000000117 8 1 -0.000003409 -0.000003821 -0.000004033 9 6 0.000008290 0.000024734 -0.000014268 10 1 -0.000001358 0.000001416 -0.000015602 11 1 -0.000003312 0.000002682 0.000004355 12 6 0.000007667 -0.000024756 -0.000014031 13 1 -0.000001759 -0.000001324 -0.000015792 14 1 -0.000002716 -0.000002864 0.000004442 15 1 0.000020885 -0.000014942 -0.000011827 16 1 0.000020798 0.000014515 -0.000011882 17 6 0.000034483 0.000072245 0.000038674 18 6 0.000032791 -0.000072271 0.000040230 19 6 -0.000050312 0.000044528 0.000057510 20 6 -0.000047396 -0.000044283 0.000053079 21 8 -0.000036590 -0.000167214 -0.000045297 22 8 -0.000037641 0.000167184 -0.000043682 23 8 0.000087447 -0.000000057 0.000005199 24 1 -0.000045848 -0.000004797 0.000018963 25 1 -0.000045422 0.000004741 0.000019032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167214 RMS 0.000039075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171430 RMS 0.000025969 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00418 0.00662 0.00705 0.00765 0.00813 Eigenvalues --- 0.01214 0.02003 0.02152 0.02913 0.03031 Eigenvalues --- 0.03166 0.03877 0.04228 0.04339 0.04526 Eigenvalues --- 0.04672 0.04681 0.04718 0.04970 0.05132 Eigenvalues --- 0.05451 0.05582 0.05583 0.06289 0.07169 Eigenvalues --- 0.07503 0.07739 0.07934 0.07934 0.07947 Eigenvalues --- 0.07947 0.08063 0.08685 0.09041 0.09960 Eigenvalues --- 0.11360 0.12727 0.16158 0.18690 0.21491 Eigenvalues --- 0.24578 0.24995 0.24997 0.25183 0.25842 Eigenvalues --- 0.27185 0.27544 0.28852 0.29651 0.29766 Eigenvalues --- 0.29783 0.29865 0.31015 0.31390 0.31390 Eigenvalues --- 0.31405 0.31405 0.31438 0.31438 0.31555 Eigenvalues --- 0.31555 0.31573 0.31573 0.31573 0.31573 Eigenvalues --- 0.42363 0.44589 0.95387 0.95387 RFO step: Lambda=-5.87140335D-07 EMin= 4.17869924D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030605 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88461 -0.00002 0.00000 -0.00006 -0.00006 2.88455 R2 2.87753 -0.00002 0.00000 -0.00007 -0.00007 2.87746 R3 2.11632 0.00000 0.00000 0.00001 0.00001 2.11633 R4 2.11885 -0.00001 0.00000 -0.00002 -0.00002 2.11883 R5 2.88683 0.00001 0.00000 0.00003 0.00003 2.88686 R6 2.11946 -0.00001 0.00000 -0.00005 -0.00005 2.11941 R7 2.88761 -0.00009 0.00000 -0.00030 -0.00030 2.88730 R8 2.88462 -0.00002 0.00000 -0.00006 -0.00006 2.88455 R9 2.88683 0.00001 0.00000 0.00003 0.00003 2.88686 R10 2.11946 -0.00001 0.00000 -0.00005 -0.00005 2.11941 R11 2.88761 -0.00009 0.00000 -0.00030 -0.00030 2.88730 R12 2.11632 0.00000 0.00000 0.00001 0.00001 2.11633 R13 2.11885 -0.00001 0.00000 -0.00002 -0.00002 2.11883 R14 2.11631 0.00001 0.00000 0.00004 0.00004 2.11636 R15 2.11665 0.00000 0.00000 0.00001 0.00001 2.11667 R16 2.87915 -0.00002 0.00000 -0.00010 -0.00010 2.87905 R17 2.11631 0.00001 0.00000 0.00005 0.00005 2.11636 R18 2.11665 0.00000 0.00000 0.00001 0.00001 2.11667 R19 2.92124 -0.00002 0.00000 -0.00003 -0.00003 2.92121 R20 2.85710 -0.00004 0.00000 -0.00014 -0.00014 2.85696 R21 2.11974 -0.00002 0.00000 -0.00006 -0.00006 2.11968 R22 2.85710 -0.00004 0.00000 -0.00014 -0.00014 2.85696 R23 2.11974 -0.00002 0.00000 -0.00006 -0.00006 2.11968 R24 2.30545 -0.00017 0.00000 -0.00018 -0.00018 2.30527 R25 2.64238 -0.00003 0.00000 -0.00008 -0.00008 2.64230 R26 2.30545 -0.00017 0.00000 -0.00018 -0.00018 2.30527 R27 2.64238 -0.00004 0.00000 -0.00008 -0.00008 2.64230 A1 1.92260 0.00000 0.00000 -0.00001 -0.00001 1.92260 A2 1.90512 0.00000 0.00000 -0.00002 -0.00002 1.90511 A3 1.91016 0.00000 0.00000 -0.00001 -0.00001 1.91016 A4 1.92530 0.00000 0.00000 0.00004 0.00004 1.92534 A5 1.92514 0.00000 0.00000 -0.00002 -0.00002 1.92512 A6 1.87478 0.00000 0.00000 0.00001 0.00001 1.87479 A7 1.90170 0.00002 0.00000 0.00022 0.00022 1.90193 A8 1.92009 0.00000 0.00000 0.00009 0.00009 1.92017 A9 1.91862 -0.00002 0.00000 -0.00015 -0.00015 1.91847 A10 1.92767 0.00000 0.00000 0.00010 0.00010 1.92777 A11 1.88429 -0.00001 0.00000 -0.00007 -0.00007 1.88422 A12 1.91113 0.00000 0.00000 -0.00020 -0.00020 1.91093 A13 1.90170 0.00002 0.00000 0.00022 0.00022 1.90193 A14 1.92009 0.00000 0.00000 0.00008 0.00008 1.92017 A15 1.91863 -0.00002 0.00000 -0.00015 -0.00015 1.91848 A16 1.92767 0.00000 0.00000 0.00011 0.00011 1.92778 A17 1.88428 -0.00001 0.00000 -0.00006 -0.00006 1.88422 A18 1.91113 0.00000 0.00000 -0.00020 -0.00020 1.91093 A19 1.92261 0.00000 0.00000 -0.00001 -0.00001 1.92260 A20 1.92530 0.00000 0.00000 0.00004 0.00004 1.92534 A21 1.92514 0.00000 0.00000 -0.00002 -0.00002 1.92512 A22 1.90512 0.00000 0.00000 -0.00001 -0.00001 1.90510 A23 1.91017 0.00000 0.00000 -0.00001 -0.00001 1.91016 A24 1.87478 0.00000 0.00000 0.00002 0.00002 1.87479 A25 1.91380 0.00001 0.00000 0.00004 0.00004 1.91385 A26 1.90279 0.00000 0.00000 0.00001 0.00001 1.90280 A27 1.92202 0.00000 0.00000 -0.00001 -0.00001 1.92201 A28 1.87498 0.00000 0.00000 0.00004 0.00004 1.87502 A29 1.92540 0.00000 0.00000 -0.00005 -0.00005 1.92535 A30 1.92414 0.00000 0.00000 -0.00003 -0.00003 1.92411 A31 1.92202 0.00000 0.00000 -0.00001 -0.00001 1.92201 A32 1.91380 0.00001 0.00000 0.00005 0.00005 1.91384 A33 1.90280 0.00000 0.00000 0.00001 0.00001 1.90280 A34 1.92540 0.00000 0.00000 -0.00005 -0.00005 1.92535 A35 1.92414 0.00000 0.00000 -0.00003 -0.00003 1.92411 A36 1.87498 0.00000 0.00000 0.00004 0.00004 1.87502 A37 1.91418 0.00001 0.00000 0.00001 0.00001 1.91419 A38 1.97481 0.00002 0.00000 0.00010 0.00010 1.97490 A39 1.91708 -0.00003 0.00000 -0.00031 -0.00031 1.91677 A40 1.81777 -0.00002 0.00000 -0.00009 -0.00009 1.81768 A41 1.94137 0.00000 0.00000 -0.00003 -0.00003 1.94134 A42 1.89712 0.00002 0.00000 0.00034 0.00034 1.89746 A43 1.91417 0.00001 0.00000 0.00001 0.00001 1.91419 A44 1.97480 0.00002 0.00000 0.00011 0.00011 1.97491 A45 1.91708 -0.00003 0.00000 -0.00032 -0.00032 1.91676 A46 1.81777 -0.00002 0.00000 -0.00009 -0.00009 1.81768 A47 1.94138 0.00000 0.00000 -0.00003 -0.00003 1.94135 A48 1.89713 0.00002 0.00000 0.00033 0.00033 1.89746 A49 2.32492 0.00001 0.00000 0.00004 0.00004 2.32496 A50 1.93812 0.00006 0.00000 0.00022 0.00022 1.93834 A51 2.02002 -0.00007 0.00000 -0.00029 -0.00030 2.01972 A52 2.32492 0.00001 0.00000 0.00004 0.00004 2.32496 A53 1.93812 0.00006 0.00000 0.00022 0.00022 1.93834 A54 2.02002 -0.00007 0.00000 -0.00029 -0.00029 2.01972 A55 1.91272 -0.00007 0.00000 -0.00030 -0.00030 1.91242 D1 -1.03136 0.00001 0.00000 0.00012 0.00012 -1.03125 D2 3.13622 -0.00001 0.00000 -0.00021 -0.00021 3.13602 D3 1.03032 0.00000 0.00000 0.00008 0.00008 1.03039 D4 1.08507 0.00001 0.00000 0.00014 0.00014 1.08521 D5 -1.03053 -0.00001 0.00000 -0.00018 -0.00018 -1.03071 D6 -3.13644 0.00000 0.00000 0.00010 0.00010 -3.13633 D7 3.13235 0.00001 0.00000 0.00015 0.00015 3.13250 D8 1.01675 -0.00001 0.00000 -0.00018 -0.00018 1.01658 D9 -1.08915 0.00000 0.00000 0.00011 0.00011 -1.08905 D10 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D11 2.10429 0.00000 0.00000 0.00001 0.00001 2.10429 D12 -2.11058 0.00000 0.00000 0.00004 0.00004 -2.11054 D13 -2.10439 0.00000 0.00000 0.00001 0.00001 -2.10438 D14 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D15 2.06826 0.00000 0.00000 0.00004 0.00004 2.06830 D16 2.11048 0.00000 0.00000 -0.00002 -0.00002 2.11046 D17 -2.06837 0.00000 0.00000 -0.00002 -0.00002 -2.06839 D18 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D19 -3.13034 -0.00001 0.00000 -0.00017 -0.00017 -3.13051 D20 -1.08208 -0.00001 0.00000 -0.00009 -0.00009 -1.08217 D21 1.03106 -0.00001 0.00000 -0.00013 -0.00013 1.03093 D22 -1.01938 0.00001 0.00000 0.00015 0.00015 -1.01923 D23 1.02889 0.00001 0.00000 0.00022 0.00022 1.02911 D24 -3.14116 0.00001 0.00000 0.00018 0.00018 -3.14097 D25 1.06968 0.00000 0.00000 -0.00008 -0.00008 1.06960 D26 3.11794 0.00000 0.00000 0.00000 0.00000 3.11794 D27 -1.05210 0.00000 0.00000 -0.00004 -0.00004 -1.05214 D28 -1.02521 -0.00001 0.00000 -0.00009 -0.00009 -1.02530 D29 0.99585 -0.00002 0.00000 -0.00012 -0.00012 0.99573 D30 3.11924 0.00000 0.00000 0.00015 0.00015 3.11939 D31 1.04720 0.00001 0.00000 0.00006 0.00006 1.04725 D32 3.06827 -0.00001 0.00000 0.00002 0.00002 3.06829 D33 -1.09153 0.00001 0.00000 0.00029 0.00029 -1.09124 D34 -3.13652 0.00000 0.00000 0.00003 0.00003 -3.13649 D35 -1.11545 -0.00001 0.00000 -0.00001 -0.00001 -1.11546 D36 1.00794 0.00001 0.00000 0.00026 0.00026 1.00820 D37 1.03142 -0.00001 0.00000 -0.00012 -0.00012 1.03129 D38 -1.08501 -0.00001 0.00000 -0.00016 -0.00016 -1.08516 D39 -3.13229 -0.00001 0.00000 -0.00016 -0.00016 -3.13245 D40 -3.13617 0.00001 0.00000 0.00020 0.00020 -3.13597 D41 1.03060 0.00001 0.00000 0.00017 0.00017 1.03076 D42 -1.01669 0.00001 0.00000 0.00016 0.00016 -1.01653 D43 -1.03025 0.00000 0.00000 -0.00009 -0.00009 -1.03035 D44 3.13651 0.00000 0.00000 -0.00012 -0.00012 3.13639 D45 1.08922 0.00000 0.00000 -0.00013 -0.00013 1.08910 D46 -1.03100 0.00001 0.00000 0.00012 0.00012 -1.03089 D47 3.13041 0.00001 0.00000 0.00015 0.00015 3.13056 D48 1.08214 0.00001 0.00000 0.00008 0.00008 1.08222 D49 3.14121 -0.00001 0.00000 -0.00019 -0.00019 3.14102 D50 1.01944 -0.00001 0.00000 -0.00016 -0.00016 1.01928 D51 -1.02882 -0.00001 0.00000 -0.00023 -0.00023 -1.02906 D52 1.05217 0.00000 0.00000 0.00002 0.00002 1.05219 D53 -1.06961 0.00000 0.00000 0.00006 0.00006 -1.06955 D54 -3.11787 0.00000 0.00000 -0.00002 -0.00002 -3.11789 D55 1.02524 0.00001 0.00000 0.00010 0.00010 1.02534 D56 -0.99584 0.00002 0.00000 0.00015 0.00015 -0.99569 D57 -3.11922 0.00000 0.00000 -0.00013 -0.00013 -3.11935 D58 -1.04717 -0.00001 0.00000 -0.00004 -0.00004 -1.04721 D59 -3.06825 0.00001 0.00000 0.00000 0.00000 -3.06825 D60 1.09155 -0.00001 0.00000 -0.00027 -0.00027 1.09128 D61 3.13655 0.00000 0.00000 -0.00001 -0.00001 3.13653 D62 1.11547 0.00001 0.00000 0.00003 0.00003 1.11550 D63 -1.00791 -0.00001 0.00000 -0.00025 -0.00025 -1.00816 D64 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D65 2.11481 0.00000 0.00000 0.00003 0.00003 2.11483 D66 -2.10038 0.00000 0.00000 0.00003 0.00003 -2.10035 D67 -2.11491 0.00000 0.00000 -0.00001 -0.00001 -2.11492 D68 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D69 2.06795 0.00000 0.00000 0.00001 0.00001 2.06796 D70 2.10027 0.00000 0.00000 -0.00001 -0.00001 2.10026 D71 -2.06806 0.00000 0.00000 0.00001 0.00001 -2.06805 D72 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D73 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D74 -2.11847 -0.00001 0.00000 -0.00009 -0.00009 -2.11856 D75 2.12421 -0.00002 0.00000 -0.00042 -0.00042 2.12379 D76 2.11843 0.00001 0.00000 0.00006 0.00006 2.11849 D77 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D78 -2.04052 -0.00001 0.00000 -0.00035 -0.00035 -2.04087 D79 -2.12426 0.00002 0.00000 0.00040 0.00040 -2.12386 D80 2.04049 0.00001 0.00000 0.00031 0.00031 2.04080 D81 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D82 -1.06880 -0.00001 0.00000 -0.00178 -0.00178 -1.07058 D83 2.09117 0.00001 0.00000 0.00078 0.00078 2.09194 D84 3.13677 -0.00001 0.00000 -0.00179 -0.00179 3.13498 D85 0.01355 0.00001 0.00000 0.00077 0.00077 0.01432 D86 1.06576 -0.00002 0.00000 -0.00187 -0.00187 1.06389 D87 -2.05746 0.00000 0.00000 0.00069 0.00069 -2.05677 D88 1.06888 0.00001 0.00000 0.00168 0.00168 1.07055 D89 -2.09114 -0.00001 0.00000 -0.00074 -0.00074 -2.09188 D90 -3.13671 0.00001 0.00000 0.00170 0.00170 -3.13501 D91 -0.01353 -0.00001 0.00000 -0.00073 -0.00073 -0.01426 D92 -1.06568 0.00002 0.00000 0.00177 0.00177 -1.06391 D93 2.05749 0.00000 0.00000 -0.00065 -0.00065 2.05684 D94 -0.02278 -0.00001 0.00000 -0.00126 -0.00126 -0.02404 D95 3.13368 0.00000 0.00000 0.00081 0.00081 3.13449 D96 0.02277 0.00001 0.00000 0.00124 0.00124 0.02402 D97 -3.13372 0.00000 0.00000 -0.00071 -0.00071 -3.13443 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-2.935650D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5227 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1199 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1212 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5276 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1216 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5281 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5265 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5276 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1216 -DE/DX = 0.0 ! ! R11 R(3,17) 1.5281 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.1199 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1212 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1199 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1201 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5236 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1199 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1201 -DE/DX = 0.0 ! ! R19 R(17,18) 1.5459 -DE/DX = 0.0 ! ! R20 R(17,19) 1.5119 -DE/DX = 0.0 ! ! R21 R(17,24) 1.1217 -DE/DX = 0.0 ! ! R22 R(18,20) 1.5119 -DE/DX = 0.0 ! ! R23 R(18,25) 1.1217 -DE/DX = 0.0 ! ! R24 R(19,21) 1.22 -DE/DX = -0.0002 ! ! R25 R(19,23) 1.3983 -DE/DX = 0.0 ! ! R26 R(20,22) 1.22 -DE/DX = -0.0002 ! ! R27 R(20,23) 1.3983 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.1571 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.1556 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4443 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.3116 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3024 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.4169 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.9596 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.013 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.9288 -DE/DX = 0.0 ! ! A10 A(9,2,16) 110.4473 -DE/DX = 0.0 ! ! A11 A(9,2,18) 107.9621 -DE/DX = 0.0 ! ! A12 A(16,2,18) 109.4995 -DE/DX = 0.0 ! ! A13 A(4,3,12) 108.9596 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.013 -DE/DX = 0.0 ! ! A15 A(4,3,17) 109.9294 -DE/DX = 0.0 ! ! A16 A(12,3,15) 110.4474 -DE/DX = 0.0 ! ! A17 A(12,3,17) 107.9615 -DE/DX = 0.0 ! ! A18 A(15,3,17) 109.4995 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.1572 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.3115 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3025 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.1551 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.4446 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.417 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.6528 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.0218 -DE/DX = 0.0 ! ! A27 A(2,9,12) 110.1239 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.4285 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.3173 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.2451 -DE/DX = 0.0 ! ! A31 A(3,12,9) 110.1238 -DE/DX = 0.0 ! ! A32 A(3,12,13) 109.6525 -DE/DX = 0.0 ! ! A33 A(3,12,14) 109.0223 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.3172 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.2452 -DE/DX = 0.0 ! ! A36 A(13,12,14) 107.4284 -DE/DX = 0.0 ! ! A37 A(3,17,18) 109.6742 -DE/DX = 0.0 ! ! A38 A(3,17,19) 113.1482 -DE/DX = 0.0 ! ! A39 A(3,17,24) 109.8405 -DE/DX = 0.0 ! ! A40 A(18,17,19) 104.1504 -DE/DX = 0.0 ! ! A41 A(18,17,24) 111.2326 -DE/DX = 0.0 ! ! A42 A(19,17,24) 108.6968 -DE/DX = 0.0 ! ! A43 A(2,18,17) 109.6741 -DE/DX = 0.0 ! ! A44 A(2,18,20) 113.1476 -DE/DX = 0.0 ! ! A45 A(2,18,25) 109.8406 -DE/DX = 0.0 ! ! A46 A(17,18,20) 104.1504 -DE/DX = 0.0 ! ! A47 A(17,18,25) 111.2328 -DE/DX = 0.0 ! ! A48 A(20,18,25) 108.6973 -DE/DX = 0.0 ! ! A49 A(17,19,21) 133.2083 -DE/DX = 0.0 ! ! A50 A(17,19,23) 111.0459 -DE/DX = 0.0001 ! ! A51 A(21,19,23) 115.7386 -DE/DX = -0.0001 ! ! A52 A(18,20,22) 133.2083 -DE/DX = 0.0 ! ! A53 A(18,20,23) 111.0459 -DE/DX = 0.0001 ! ! A54 A(22,20,23) 115.7384 -DE/DX = -0.0001 ! ! A55 A(19,23,20) 109.591 -DE/DX = -0.0001 ! ! D1 D(4,1,2,9) -59.0926 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 179.6923 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 59.0329 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 62.1698 -DE/DX = 0.0 ! ! D5 D(5,1,2,16) -59.0452 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -179.7047 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 179.4706 -DE/DX = 0.0 ! ! D8 D(6,1,2,16) 58.2556 -DE/DX = 0.0 ! ! D9 D(6,1,2,18) -62.4039 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0027 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5667 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.9274 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5727 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0033 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5026 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.9215 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5091 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0032 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -179.3554 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) -61.9986 -DE/DX = 0.0 ! ! D21 D(1,2,9,12) 59.0755 -DE/DX = 0.0 ! ! D22 D(16,2,9,10) -58.4059 -DE/DX = 0.0 ! ! D23 D(16,2,9,11) 58.9509 -DE/DX = 0.0 ! ! D24 D(16,2,9,12) -179.9749 -DE/DX = 0.0 ! ! D25 D(18,2,9,10) 61.288 -DE/DX = 0.0 ! ! D26 D(18,2,9,11) 178.6448 -DE/DX = 0.0 ! ! D27 D(18,2,9,12) -60.281 -DE/DX = 0.0 ! ! D28 D(1,2,18,17) -58.7405 -DE/DX = 0.0 ! ! D29 D(1,2,18,20) 57.0583 -DE/DX = 0.0 ! ! D30 D(1,2,18,25) 178.7194 -DE/DX = 0.0 ! ! D31 D(9,2,18,17) 60.0 -DE/DX = 0.0 ! ! D32 D(9,2,18,20) 175.7988 -DE/DX = 0.0 ! ! D33 D(9,2,18,25) -62.5401 -DE/DX = 0.0 ! ! D34 D(16,2,18,17) -179.7092 -DE/DX = 0.0 ! ! D35 D(16,2,18,20) -63.9105 -DE/DX = 0.0 ! ! D36 D(16,2,18,25) 57.7507 -DE/DX = 0.0 ! ! D37 D(12,3,4,1) 59.0958 -DE/DX = 0.0 ! ! D38 D(12,3,4,7) -62.1662 -DE/DX = 0.0 ! ! D39 D(12,3,4,8) -179.467 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -179.6891 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 59.0488 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) -58.2519 -DE/DX = 0.0 ! ! D43 D(17,3,4,1) -59.0292 -DE/DX = 0.0 ! ! D44 D(17,3,4,7) 179.7087 -DE/DX = 0.0 ! ! D45 D(17,3,4,8) 62.4079 -DE/DX = 0.0 ! ! D46 D(4,3,12,9) -59.0722 -DE/DX = 0.0 ! ! D47 D(4,3,12,13) 179.3591 -DE/DX = 0.0 ! ! D48 D(4,3,12,14) 62.0023 -DE/DX = 0.0 ! ! D49 D(15,3,12,9) 179.9783 -DE/DX = 0.0 ! ! D50 D(15,3,12,13) 58.4096 -DE/DX = 0.0 ! ! D51 D(15,3,12,14) -58.9472 -DE/DX = 0.0 ! ! D52 D(17,3,12,9) 60.2846 -DE/DX = 0.0 ! ! D53 D(17,3,12,13) -61.2841 -DE/DX = 0.0 ! ! D54 D(17,3,12,14) -178.6409 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) 58.7418 -DE/DX = 0.0 ! ! D56 D(4,3,17,19) -57.0573 -DE/DX = 0.0 ! ! D57 D(4,3,17,24) -178.7182 -DE/DX = 0.0 ! ! D58 D(12,3,17,18) -59.9986 -DE/DX = 0.0 ! ! D59 D(12,3,17,19) -175.7978 -DE/DX = 0.0 ! ! D60 D(12,3,17,24) 62.5414 -DE/DX = 0.0 ! ! D61 D(15,3,17,18) 179.7109 -DE/DX = 0.0 ! ! D62 D(15,3,17,19) 63.9117 -DE/DX = 0.0 ! ! D63 D(15,3,17,24) -57.7492 -DE/DX = 0.0 ! ! D64 D(2,9,12,3) -0.0028 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 121.1694 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.3427 -DE/DX = 0.0 ! ! D67 D(10,9,12,3) -121.1754 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -0.0033 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.4847 -DE/DX = 0.0 ! ! D70 D(11,9,12,3) 120.3366 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.4912 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -0.0033 -DE/DX = 0.0 ! ! D73 D(3,17,18,2) -0.0015 -DE/DX = 0.0 ! ! D74 D(3,17,18,20) -121.3793 -DE/DX = 0.0 ! ! D75 D(3,17,18,25) 121.708 -DE/DX = 0.0 ! ! D76 D(19,17,18,2) 121.377 -DE/DX = 0.0 ! ! D77 D(19,17,18,20) -0.0008 -DE/DX = 0.0 ! ! D78 D(19,17,18,25) -116.9135 -DE/DX = 0.0 ! ! D79 D(24,17,18,2) -121.7109 -DE/DX = 0.0 ! ! D80 D(24,17,18,20) 116.9113 -DE/DX = 0.0 ! ! D81 D(24,17,18,25) -0.0014 -DE/DX = 0.0 ! ! D82 D(3,17,19,21) -61.2378 -DE/DX = 0.0 ! ! D83 D(3,17,19,23) 119.815 -DE/DX = 0.0 ! ! D84 D(18,17,19,21) 179.7238 -DE/DX = 0.0 ! ! D85 D(18,17,19,23) 0.7766 -DE/DX = 0.0 ! ! D86 D(24,17,19,21) 61.0634 -DE/DX = 0.0 ! ! D87 D(24,17,19,23) -117.8838 -DE/DX = 0.0 ! ! D88 D(2,18,20,22) 61.242 -DE/DX = 0.0 ! ! D89 D(2,18,20,23) -119.8132 -DE/DX = 0.0 ! ! D90 D(17,18,20,22) -179.72 -DE/DX = 0.0 ! ! D91 D(17,18,20,23) -0.7752 -DE/DX = 0.0 ! ! D92 D(25,18,20,22) -61.0592 -DE/DX = 0.0 ! ! D93 D(25,18,20,23) 117.8856 -DE/DX = 0.0 ! ! D94 D(17,19,23,20) -1.3054 -DE/DX = 0.0 ! ! D95 D(21,19,23,20) 179.5464 -DE/DX = 0.0 ! ! D96 D(18,20,23,19) 1.3049 -DE/DX = 0.0 ! ! D97 D(22,20,23,19) -179.549 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970868 -0.761296 1.441508 2 6 0 -1.052707 -1.287386 0.010897 3 6 0 -1.052749 1.287370 0.010763 4 6 0 -0.970933 0.761429 1.441431 5 1 0 -1.843151 -1.150052 2.026472 6 1 0 -0.039350 -1.150276 1.929526 7 1 0 -1.843284 1.150168 2.026306 8 1 0 -0.039477 1.150540 1.929461 9 6 0 -2.331541 -0.761852 -0.638797 10 1 0 -2.409221 -1.150784 -1.686120 11 1 0 -3.215577 -1.149403 -0.070576 12 6 0 -2.331548 0.761728 -0.638913 13 1 0 -2.409172 1.150499 -1.686300 14 1 0 -3.215620 1.149359 -0.070802 15 1 0 -1.046927 2.408922 0.013192 16 1 0 -1.046849 -2.408937 0.013440 17 6 0 0.134552 0.772895 -0.802000 18 6 0 0.134565 -0.772957 -0.801939 19 6 0 1.471467 1.142545 -0.200416 20 6 0 1.471494 -1.142537 -0.200344 21 8 0 2.013572 2.208979 0.038787 22 8 0 2.013646 -2.208942 0.038882 23 8 0 2.213669 0.000023 0.114212 24 1 0 0.085572 1.179089 -1.846442 25 1 0 0.085566 -1.179237 -1.846346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526472 0.000000 3 C 2.500154 2.574756 0.000000 4 C 1.522725 2.500151 1.526473 0.000000 5 H 1.119907 2.169379 3.260191 2.181008 0.000000 6 H 1.121246 2.174127 3.263548 2.181903 1.806404 7 H 2.181007 3.260146 2.169374 1.119908 2.300220 8 H 2.181904 3.263588 2.174131 1.121245 2.924957 9 C 2.485780 1.527647 2.501309 2.915302 2.737313 10 H 3.464479 2.176846 3.265582 3.937868 3.755499 11 H 2.734181 2.168798 3.259188 3.312985 2.506225 12 C 2.915339 2.501311 1.527647 2.485780 3.316280 13 H 3.937875 3.265541 2.176842 3.464478 4.404270 14 H 3.313095 3.259232 2.168804 2.734220 3.401400 15 H 3.477953 3.696313 1.121570 2.181714 4.165761 16 H 2.181713 1.121569 3.696313 3.477951 2.504234 17 C 2.934114 2.512995 1.528055 2.501042 3.950859 18 C 2.501034 1.528056 2.512996 2.934140 3.471811 19 C 3.505071 3.510082 2.537171 2.967529 4.604533 20 C 2.967517 2.537163 3.510102 3.505134 3.993199 21 O 4.438135 4.650528 3.201948 3.601400 5.487102 22 O 3.601439 3.201963 4.650566 4.438238 4.466167 23 O 3.533072 3.512450 3.512471 3.533120 4.630032 24 H 3.961284 3.290727 2.180988 3.478613 4.913688 25 H 3.478608 2.180989 3.290709 3.961294 4.326606 6 7 8 9 10 6 H 0.000000 7 H 2.924993 0.000000 8 H 2.300816 1.806405 0.000000 9 C 3.464289 3.316171 3.937861 0.000000 10 H 4.323099 4.404177 4.897367 1.119905 0.000000 11 H 3.753509 3.401195 4.401988 1.120085 1.805601 12 C 3.937869 2.737276 3.464291 1.523580 2.181829 13 H 4.897328 3.755486 4.323099 2.181828 2.301283 14 H 4.402082 2.506226 3.753523 2.181041 2.924071 15 H 4.165986 2.504251 2.504110 3.482690 4.173130 16 H 2.504130 4.165713 4.166031 2.188318 2.515454 17 C 3.345155 3.471813 2.762930 2.909244 3.309530 18 C 2.762882 3.950856 3.345247 2.471521 2.719444 19 C 3.475090 3.993235 2.611397 4.275719 4.746200 20 C 2.611332 4.604587 3.475242 3.847108 4.155424 21 O 4.367376 4.466167 2.984954 5.307067 5.815876 22 O 2.984979 5.487202 4.367576 4.629683 4.863855 23 O 3.113623 4.630098 3.113757 4.669733 5.092805 24 H 4.438410 4.326604 3.778081 3.326874 3.417309 25 H 3.778049 4.913657 4.438492 2.734006 2.500089 11 12 13 14 15 11 H 0.000000 12 C 2.181040 0.000000 13 H 2.924107 1.119905 0.000000 14 H 2.298762 1.120085 1.805601 0.000000 15 H 4.167942 2.188319 2.515475 2.509339 0.000000 16 H 2.509356 3.482690 4.173083 4.167989 4.817859 17 C 3.931104 2.471512 2.719394 3.449642 2.176468 18 C 3.449646 2.909218 3.309437 3.931107 3.490661 19 C 5.219029 3.847106 4.155391 4.688884 2.826950 20 C 4.688872 4.275710 4.746119 5.219062 4.359003 21 O 6.215681 4.629674 4.863843 5.336596 3.067130 22 O 5.336607 5.307070 5.815790 6.215741 5.540075 23 O 5.552661 4.669731 5.092749 5.552691 4.055180 24 H 4.412840 2.734005 2.500042 3.748553 2.500656 25 H 3.748572 3.326812 3.417163 4.412793 4.197059 16 17 18 19 20 16 H 0.000000 17 C 3.490660 0.000000 18 C 2.176468 1.545852 0.000000 19 C 4.358976 1.511915 2.412112 0.000000 20 C 2.826928 2.412112 1.511914 2.285082 0.000000 21 O 5.540033 2.509975 3.623456 1.219991 3.403482 22 O 3.067128 3.623455 2.509976 3.403482 1.219991 23 O 4.055147 2.399896 2.399897 1.398289 1.398289 24 H 4.197079 1.121718 2.214468 2.152079 3.165496 25 H 2.500666 2.214470 1.121718 3.165514 2.152084 21 22 23 24 25 21 O 0.000000 22 O 4.417921 0.000000 23 O 2.219282 2.219281 0.000000 24 H 2.886511 4.330204 3.124605 0.000000 25 H 4.330236 2.886498 3.124622 2.358326 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -0.970868 -0.761296 1.441508 2 6 0 -1.052707 -1.287386 0.010897 3 6 0 -1.052749 1.287370 0.010763 4 6 0 -0.970933 0.761429 1.441431 5 1 0 -1.843151 -1.150052 2.026472 6 1 0 -0.039350 -1.150276 1.929526 7 1 0 -1.843284 1.150168 2.026306 8 1 0 -0.039477 1.150540 1.929461 9 6 0 -2.331541 -0.761852 -0.638797 10 1 0 -2.409221 -1.150784 -1.686120 11 1 0 -3.215577 -1.149403 -0.070576 12 6 0 -2.331548 0.761728 -0.638913 13 1 0 -2.409172 1.150499 -1.686300 14 1 0 -3.215620 1.149359 -0.070802 15 1 0 -1.046927 2.408922 0.013192 16 1 0 -1.046849 -2.408937 0.013440 17 6 0 0.134552 0.772895 -0.802000 18 6 0 0.134565 -0.772957 -0.801939 19 6 0 1.471467 1.142545 -0.200416 20 6 0 1.471494 -1.142537 -0.200344 21 8 0 2.013572 2.208979 0.038787 22 8 0 2.013646 -2.208942 0.038882 23 8 0 2.213669 0.000023 0.114212 24 1 0 0.085572 1.179089 -1.846442 25 1 0 0.085566 -1.179237 -1.846346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658030 0.8639801 0.6522930 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C10H12O3|CK1510|15-Mar-2013|0||# opt a m1 geom=connectivity||Title Card Required||0,1|C,-0.970868,-0.761296,1 .441508|C,-1.052707,-1.287386,0.010897|C,-1.052749,1.28737,0.010763|C, -0.970933,0.761429,1.441431|H,-1.843151,-1.150052,2.026472|H,-0.03935, -1.150276,1.929526|H,-1.843284,1.150168,2.026306|H,-0.039477,1.15054,1 .929461|C,-2.331541,-0.761852,-0.638797|H,-2.409221,-1.150784,-1.68612 |H,-3.215577,-1.149403,-0.070576|C,-2.331548,0.761728,-0.638913|H,-2.4 09172,1.150499,-1.6863|H,-3.21562,1.149359,-0.070802|H,-1.046927,2.408 922,0.013192|H,-1.046849,-2.408937,0.01344|C,0.134552,0.772895,-0.802| C,0.134565,-0.772957,-0.801939|C,1.471467,1.142545,-0.200416|C,1.47149 4,-1.142537,-0.200344|O,2.013572,2.208979,0.038787|O,2.013646,-2.20894 2,0.038882|O,2.213669,0.000023,0.114212|H,0.085572,1.179089,-1.846442| H,0.085566,-1.179237,-1.846346||Version=EM64W-G09RevC.01|State=1-A|HF= -0.2138727|RMSD=2.766e-009|RMSF=3.907e-005|Dipole=-2.0663347,-0.000043 4,-0.6485227|PG=C01 [X(C10H12O3)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:34:15 2013.