Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\XW-EXO_3-21G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=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=1,75=-5/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78522 -1.0739 0. C -0.78334 -2.47134 -0.00168 C -1.70768 -3.13754 0.75919 C -2.13957 -2.55639 2.09428 C -2.14216 -0.9975 2.09591 C -1.71156 -0.41197 0.76228 H -1.83565 -4.19762 0.64396 H -3.09082 -2.95679 2.40886 H -3.09491 -0.60106 2.41099 H -1.84237 0.64805 0.64964 H -0.23151 -0.54572 -0.75237 H -0.22833 -2.99622 -0.7554 H -1.41435 -0.65246 2.82251 H -1.41032 -2.90055 2.81986 C -4.51888 -2.92057 0.44804 C -3.46759 -2.4618 -0.48936 C -3.46833 -1.08862 -0.48892 C -4.52032 -0.63153 0.44868 H -3.15752 -3.09538 -1.285 H -3.1591 -0.45433 -1.28434 O -5.04892 -1.77646 1.04619 O -4.89989 0.46283 0.72646 O -4.89709 -4.01545 0.72563 Add virtual bond connecting atoms C16 and C3 Dist= 4.27D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.27D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 estimate D2E/DX2 ! ! R2 R(1,6) 1.3702 estimate D2E/DX2 ! ! R3 R(1,11) 1.0731 estimate D2E/DX2 ! ! R4 R(2,3) 1.3701 estimate D2E/DX2 ! ! R5 R(2,12) 1.0731 estimate D2E/DX2 ! ! R6 R(3,4) 1.5188 estimate D2E/DX2 ! ! R7 R(3,7) 1.074 estimate D2E/DX2 ! ! R8 R(3,16) 2.2611 estimate D2E/DX2 ! ! R9 R(4,5) 1.5589 estimate D2E/DX2 ! ! R10 R(4,8) 1.079 estimate D2E/DX2 ! ! R11 R(4,14) 1.0848 estimate D2E/DX2 ! ! R12 R(5,6) 1.5188 estimate D2E/DX2 ! ! R13 R(5,9) 1.079 estimate D2E/DX2 ! ! R14 R(5,13) 1.0848 estimate D2E/DX2 ! ! R15 R(6,10) 1.074 estimate D2E/DX2 ! ! R16 R(6,17) 2.2604 estimate D2E/DX2 ! ! R17 R(15,16) 1.4814 estimate D2E/DX2 ! ! R18 R(15,21) 1.3956 estimate D2E/DX2 ! ! R19 R(15,23) 1.1912 estimate D2E/DX2 ! ! R20 R(16,17) 1.3732 estimate D2E/DX2 ! ! R21 R(16,19) 1.0633 estimate D2E/DX2 ! ! R22 R(17,18) 1.4815 estimate D2E/DX2 ! ! R23 R(17,20) 1.0633 estimate D2E/DX2 ! ! R24 R(18,21) 1.3955 estimate D2E/DX2 ! ! R25 R(18,22) 1.1912 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.9921 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.3829 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0734 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.991 estimate D2E/DX2 ! ! A5 A(1,2,12) 119.3828 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.0755 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6009 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0505 estimate D2E/DX2 ! ! A9 A(2,3,16) 94.1946 estimate D2E/DX2 ! ! A10 A(4,3,7) 115.9842 estimate D2E/DX2 ! ! A11 A(4,3,16) 98.61 estimate D2E/DX2 ! ! A12 A(7,3,16) 98.2214 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.5839 estimate D2E/DX2 ! ! A14 A(3,4,8) 111.4073 estimate D2E/DX2 ! ! A15 A(3,4,14) 105.9867 estimate D2E/DX2 ! ! A16 A(5,4,8) 111.6742 estimate D2E/DX2 ! ! A17 A(5,4,14) 108.5231 estimate D2E/DX2 ! ! A18 A(8,4,14) 106.256 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.5894 estimate D2E/DX2 ! ! A20 A(4,5,9) 111.6661 estimate D2E/DX2 ! ! A21 A(4,5,13) 108.5215 estimate D2E/DX2 ! ! A22 A(6,5,9) 111.4147 estimate D2E/DX2 ! ! A23 A(6,5,13) 105.9804 estimate D2E/DX2 ! ! A24 A(9,5,13) 106.259 estimate D2E/DX2 ! ! A25 A(1,6,5) 119.5996 estimate D2E/DX2 ! ! A26 A(1,6,10) 120.055 estimate D2E/DX2 ! ! A27 A(1,6,17) 94.1791 estimate D2E/DX2 ! ! A28 A(5,6,10) 115.98 estimate D2E/DX2 ! ! A29 A(5,6,17) 98.6433 estimate D2E/DX2 ! ! A30 A(10,6,17) 98.2066 estimate D2E/DX2 ! ! A31 A(16,15,21) 106.67 estimate D2E/DX2 ! ! A32 A(16,15,23) 131.1069 estimate D2E/DX2 ! ! A33 A(21,15,23) 122.2128 estimate D2E/DX2 ! ! A34 A(3,16,15) 96.3382 estimate D2E/DX2 ! ! A35 A(3,16,17) 107.403 estimate D2E/DX2 ! ! A36 A(3,16,19) 90.4658 estimate D2E/DX2 ! ! A37 A(15,16,17) 108.0057 estimate D2E/DX2 ! ! A38 A(15,16,19) 119.7309 estimate D2E/DX2 ! ! A39 A(17,16,19) 126.6023 estimate D2E/DX2 ! ! A40 A(6,17,16) 107.4039 estimate D2E/DX2 ! ! A41 A(6,17,18) 96.2695 estimate D2E/DX2 ! ! A42 A(6,17,20) 90.5428 estimate D2E/DX2 ! ! A43 A(16,17,18) 108.0066 estimate D2E/DX2 ! ! A44 A(16,17,20) 126.5929 estimate D2E/DX2 ! ! A45 A(18,17,20) 119.729 estimate D2E/DX2 ! ! A46 A(17,18,21) 106.6685 estimate D2E/DX2 ! ! A47 A(17,18,22) 131.0972 estimate D2E/DX2 ! ! A48 A(21,18,22) 122.2243 estimate D2E/DX2 ! ! A49 A(15,21,18) 110.1961 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0133 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 165.8031 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -165.8251 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0087 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 34.9362 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -169.4519 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -67.468 estimate D2E/DX2 ! ! D8 D(11,1,6,5) -159.3521 estimate D2E/DX2 ! ! D9 D(11,1,6,10) -3.7401 estimate D2E/DX2 ! ! D10 D(11,1,6,17) 98.2437 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -34.9351 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 169.4495 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 67.4398 estimate D2E/DX2 ! ! D14 D(12,2,3,4) 159.3489 estimate D2E/DX2 ! ! D15 D(12,2,3,7) 3.7334 estimate D2E/DX2 ! ! D16 D(12,2,3,16) -98.2763 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 32.8761 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 159.2254 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -85.6184 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -170.5491 estimate D2E/DX2 ! ! D21 D(7,3,4,8) -44.1998 estimate D2E/DX2 ! ! D22 D(7,3,4,14) 70.9564 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -66.9758 estimate D2E/DX2 ! ! D24 D(16,3,4,8) 59.3735 estimate D2E/DX2 ! ! D25 D(16,3,4,14) 174.5297 estimate D2E/DX2 ! ! D26 D(2,3,16,15) -168.9132 estimate D2E/DX2 ! ! D27 D(2,3,16,17) -57.7671 estimate D2E/DX2 ! ! D28 D(2,3,16,19) 71.0936 estimate D2E/DX2 ! ! D29 D(4,3,16,15) -48.1139 estimate D2E/DX2 ! ! D30 D(4,3,16,17) 63.0322 estimate D2E/DX2 ! ! D31 D(4,3,16,19) -168.1071 estimate D2E/DX2 ! ! D32 D(7,3,16,15) 69.8941 estimate D2E/DX2 ! ! D33 D(7,3,16,17) -178.9598 estimate D2E/DX2 ! ! D34 D(7,3,16,19) -50.0991 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0287 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 126.1847 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -117.0198 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -126.2344 estimate D2E/DX2 ! ! D39 D(8,4,5,9) -0.0211 estimate D2E/DX2 ! ! D40 D(8,4,5,13) 116.7744 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 116.968 estimate D2E/DX2 ! ! D42 D(14,4,5,9) -116.8186 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.0231 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -32.8329 estimate D2E/DX2 ! ! D45 D(4,5,6,10) 170.5935 estimate D2E/DX2 ! ! D46 D(4,5,6,17) 67.0203 estimate D2E/DX2 ! ! D47 D(9,5,6,1) -159.1815 estimate D2E/DX2 ! ! D48 D(9,5,6,10) 44.245 estimate D2E/DX2 ! ! D49 D(9,5,6,17) -59.3282 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 85.6587 estimate D2E/DX2 ! ! D51 D(13,5,6,10) -70.9149 estimate D2E/DX2 ! ! D52 D(13,5,6,17) -174.4881 estimate D2E/DX2 ! ! D53 D(1,6,17,16) 57.9194 estimate D2E/DX2 ! ! D54 D(1,6,17,18) 169.0408 estimate D2E/DX2 ! ! D55 D(1,6,17,20) -70.9629 estimate D2E/DX2 ! ! D56 D(5,6,17,16) -62.8809 estimate D2E/DX2 ! ! D57 D(5,6,17,18) 48.2404 estimate D2E/DX2 ! ! D58 D(5,6,17,20) 168.2367 estimate D2E/DX2 ! ! D59 D(10,6,17,16) 179.1109 estimate D2E/DX2 ! ! D60 D(10,6,17,18) -69.7677 estimate D2E/DX2 ! ! D61 D(10,6,17,20) 50.2286 estimate D2E/DX2 ! ! D62 D(21,15,16,3) 106.6164 estimate D2E/DX2 ! ! D63 D(21,15,16,17) -4.0257 estimate D2E/DX2 ! ! D64 D(21,15,16,19) -159.2055 estimate D2E/DX2 ! ! D65 D(23,15,16,3) -72.2082 estimate D2E/DX2 ! ! D66 D(23,15,16,17) 177.1496 estimate D2E/DX2 ! ! D67 D(23,15,16,19) 21.9698 estimate D2E/DX2 ! ! D68 D(16,15,21,18) 6.7108 estimate D2E/DX2 ! ! D69 D(23,15,21,18) -174.3358 estimate D2E/DX2 ! ! D70 D(3,16,17,6) -0.0851 estimate D2E/DX2 ! ! D71 D(3,16,17,18) -102.925 estimate D2E/DX2 ! ! D72 D(3,16,17,20) 104.1025 estimate D2E/DX2 ! ! D73 D(15,16,17,6) 102.8312 estimate D2E/DX2 ! ! D74 D(15,16,17,18) -0.0087 estimate D2E/DX2 ! ! D75 D(15,16,17,20) -152.9812 estimate D2E/DX2 ! ! D76 D(19,16,17,6) -104.1732 estimate D2E/DX2 ! ! D77 D(19,16,17,18) 152.987 estimate D2E/DX2 ! ! D78 D(19,16,17,20) 0.0145 estimate D2E/DX2 ! ! D79 D(6,17,18,21) -106.5762 estimate D2E/DX2 ! ! D80 D(6,17,18,22) 72.2605 estimate D2E/DX2 ! ! D81 D(16,17,18,21) 4.0404 estimate D2E/DX2 ! ! D82 D(16,17,18,22) -177.1229 estimate D2E/DX2 ! ! D83 D(20,17,18,21) 159.1965 estimate D2E/DX2 ! ! D84 D(20,17,18,22) -21.9668 estimate D2E/DX2 ! ! D85 D(17,18,21,15) -6.7157 estimate D2E/DX2 ! ! D86 D(22,18,21,15) 174.3206 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785219 -1.073903 0.000000 2 6 0 -0.783340 -2.471341 -0.001681 3 6 0 -1.707680 -3.137545 0.759185 4 6 0 -2.139566 -2.556387 2.094277 5 6 0 -2.142160 -0.997499 2.095909 6 6 0 -1.711555 -0.411966 0.762277 7 1 0 -1.835650 -4.197625 0.643958 8 1 0 -3.090820 -2.956794 2.408860 9 1 0 -3.094910 -0.601062 2.410994 10 1 0 -1.842368 0.648054 0.649644 11 1 0 -0.231509 -0.545725 -0.752368 12 1 0 -0.228326 -2.996218 -0.755403 13 1 0 -1.414350 -0.652463 2.822510 14 1 0 -1.410317 -2.900551 2.819862 15 6 0 -4.518884 -2.920571 0.448043 16 6 0 -3.467594 -2.461803 -0.489360 17 6 0 -3.468333 -1.088624 -0.488921 18 6 0 -4.520324 -0.631532 0.448675 19 1 0 -3.157517 -3.095385 -1.285001 20 1 0 -3.159097 -0.454331 -1.284343 21 8 0 -5.048922 -1.776459 1.046191 22 8 0 -4.899888 0.462834 0.726459 23 8 0 -4.897092 -4.015451 0.725632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397440 0.000000 3 C 2.384516 1.370091 0.000000 4 C 2.901381 2.497923 1.518796 0.000000 5 C 2.497991 2.901463 2.560352 1.558891 0.000000 6 C 1.370155 2.384584 2.725584 2.560461 1.518830 7 H 3.357935 2.122325 1.073975 2.211211 3.527452 8 H 3.829319 3.372067 2.160365 1.078968 2.199257 9 H 3.372113 3.829138 3.329659 2.199156 1.078969 10 H 2.122437 3.358034 3.789578 3.527568 2.211199 11 H 1.073138 2.139169 3.343861 3.973265 3.459389 12 H 2.139172 1.073142 2.121895 3.459330 3.973364 13 H 2.922324 3.417974 3.243298 2.163605 1.084761 14 H 3.417457 2.922059 2.095467 1.084770 2.163633 15 C 4.189413 3.789241 2.836680 2.916140 3.473109 16 C 3.059555 2.728212 2.261148 2.906507 3.253395 17 C 2.727336 3.059166 2.975860 3.254668 2.906611 18 C 3.787877 4.189602 3.779879 3.475785 2.915986 19 H 3.371263 2.770028 2.506492 3.570191 4.106413 20 H 2.769242 3.370129 3.671819 4.107695 3.571456 21 O 4.446039 4.447031 3.619230 3.189220 3.187154 22 O 4.451944 5.107400 4.811860 4.313467 3.407790 23 O 5.107519 4.453787 3.308201 3.406759 4.309912 6 7 8 9 10 6 C 0.000000 7 H 3.789540 0.000000 8 H 3.330129 2.495995 0.000000 9 H 2.160485 4.200407 2.355737 0.000000 10 H 1.073984 4.845687 4.201000 2.496298 0.000000 11 H 2.121928 4.226035 4.897170 4.267199 2.446551 12 H 3.343902 2.446442 4.267082 4.896953 4.226110 13 H 2.095407 4.182315 2.879514 1.730974 2.568247 14 H 3.243063 2.568631 1.730947 2.879701 4.181999 15 C 3.777954 2.978086 2.426001 3.355741 4.465363 16 C 2.975248 2.638319 2.964229 3.466021 3.689160 17 C 2.260449 3.689845 3.468387 2.964232 2.637450 18 C 2.834738 4.467956 3.360454 2.425578 2.974757 19 H 3.671906 2.585179 3.697062 4.459366 4.414273 20 H 2.507155 4.413854 4.461696 3.698806 2.586375 21 O 3.616693 4.043384 2.661620 2.657519 4.039493 22 O 3.306361 5.578193 4.218656 2.688397 3.064088 23 O 4.809791 3.067945 2.686379 4.212643 5.575427 11 12 13 14 15 11 H 0.000000 12 H 2.450497 0.000000 13 H 3.766996 4.438615 0.000000 14 H 4.437975 3.766799 2.248093 0.000000 15 C 5.046035 4.456781 4.518909 3.910130 0.000000 16 C 3.769983 3.293818 4.296278 3.921204 1.481352 17 C 3.292594 3.769293 3.921053 4.297273 2.310322 18 C 4.454638 5.046067 3.909297 4.521407 2.289040 19 H 3.917395 2.978333 5.087057 4.465486 2.210729 20 H 2.976932 3.915404 4.466502 5.087900 3.306436 21 O 5.287437 5.288828 4.198665 4.201064 1.395605 22 O 4.999788 5.998704 4.217380 5.279375 3.416154 23 O 5.999262 5.002967 5.275991 4.217393 1.191159 16 17 18 19 20 16 C 0.000000 17 C 1.373179 0.000000 18 C 2.310420 1.481453 0.000000 19 H 1.063305 2.181156 3.306576 0.000000 20 H 2.181081 1.063321 2.210812 2.641055 0.000000 21 O 2.308292 2.308235 1.395457 3.278938 3.278849 22 O 3.476087 2.435882 1.191163 4.443281 2.813338 23 O 2.435876 3.476033 3.416075 2.813412 4.443220 21 22 23 21 O 0.000000 22 O 2.266908 0.000000 23 O 2.266913 4.478286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.296696 -0.701541 -0.653568 2 6 0 -2.298575 0.695897 -0.655249 3 6 0 -1.374235 1.362101 0.105617 4 6 0 -0.942349 0.780943 1.440709 5 6 0 -0.939755 -0.777945 1.442341 6 6 0 -1.370360 -1.363478 0.108709 7 1 0 -1.246265 2.422181 -0.009610 8 1 0 0.008905 1.181350 1.755292 9 1 0 0.012995 -1.174382 1.757426 10 1 0 -1.239547 -2.423498 -0.003924 11 1 0 -2.850406 -1.229719 -1.405936 12 1 0 -2.853589 1.220774 -1.408971 13 1 0 -1.667565 -1.122981 2.168942 14 1 0 -1.671598 1.125107 2.166294 15 6 0 1.436969 1.145127 -0.205525 16 6 0 0.385679 0.686359 -1.142928 17 6 0 0.386418 -0.686820 -1.142489 18 6 0 1.438409 -1.143912 -0.204893 19 1 0 0.075602 1.319941 -1.938569 20 1 0 0.077182 -1.321113 -1.937911 21 8 0 1.967007 0.001015 0.392623 22 8 0 1.817973 -2.238278 0.072891 23 8 0 1.815177 2.240007 0.072064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021875 0.9010623 0.6867086 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3091572246 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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. SCF Done: E(RHF) = -605.603591118 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0019 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52371 -20.47531 -20.47481 -11.35482 -11.35390 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22170 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19510 -11.19402 -11.19366 -1.50655 -1.44277 Alpha occ. eigenvalues -- -1.39048 -1.17840 -1.11760 -1.04654 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84843 -0.83770 -0.79469 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63645 -0.63095 -0.61805 -0.61488 -0.60934 Alpha occ. eigenvalues -- -0.57841 -0.57401 -0.57260 -0.51824 -0.51782 Alpha occ. eigenvalues -- -0.49785 -0.48473 -0.47216 -0.46048 -0.44076 Alpha occ. eigenvalues -- -0.35524 -0.32323 Alpha virt. eigenvalues -- 0.05808 0.09587 0.21750 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28345 0.28737 0.30204 0.30686 Alpha virt. eigenvalues -- 0.33304 0.33927 0.35533 0.36079 0.38315 Alpha virt. eigenvalues -- 0.38935 0.40577 0.41115 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47683 0.49051 0.56540 0.57763 0.64790 Alpha virt. eigenvalues -- 0.67555 0.68334 0.72614 0.83615 0.88139 Alpha virt. eigenvalues -- 0.89023 0.90479 0.93510 0.94390 0.98046 Alpha virt. eigenvalues -- 0.98418 1.00145 1.01704 1.03181 1.03627 Alpha virt. eigenvalues -- 1.07181 1.07855 1.07984 1.10520 1.11758 Alpha virt. eigenvalues -- 1.13168 1.16322 1.18564 1.21674 1.23284 Alpha virt. eigenvalues -- 1.26235 1.26626 1.29440 1.29753 1.30150 Alpha virt. eigenvalues -- 1.32035 1.33759 1.34173 1.35382 1.38444 Alpha virt. eigenvalues -- 1.40046 1.42167 1.43185 1.50884 1.54295 Alpha virt. eigenvalues -- 1.60812 1.64335 1.70211 1.76959 1.77265 Alpha virt. eigenvalues -- 1.82428 1.88868 1.90566 1.93173 1.93620 Alpha virt. eigenvalues -- 1.96257 1.96583 2.00684 2.02866 2.09145 Alpha virt. eigenvalues -- 2.14271 2.16494 2.32306 2.43096 2.51576 Alpha virt. eigenvalues -- 2.63999 3.29768 3.57305 3.74200 3.96345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267116 0.421998 -0.103395 0.009936 -0.105591 0.441460 2 C 0.421998 5.267144 0.441546 -0.105613 0.009933 -0.103381 3 C -0.103395 0.441546 5.465872 0.263959 -0.063637 -0.041940 4 C 0.009936 -0.105613 0.263959 5.494960 0.219282 -0.063626 5 C -0.105591 0.009933 -0.063637 0.219282 5.495012 0.263918 6 C 0.441460 -0.103381 -0.041940 -0.063626 0.263918 5.466414 7 H 0.003162 -0.036395 0.397153 -0.033036 0.002203 0.000027 8 H -0.000265 0.003846 -0.042824 0.380035 -0.032859 0.002906 9 H 0.003843 -0.000265 0.002905 -0.032877 0.380058 -0.042819 10 H -0.036354 0.003161 0.000028 0.002203 -0.033038 0.397087 11 H 0.404825 -0.034948 0.002529 -0.000001 0.001921 -0.036921 12 H -0.034953 0.404832 -0.036918 0.001922 -0.000001 0.002528 13 H -0.001970 0.000166 0.003719 -0.043393 0.396814 -0.053577 14 H 0.000168 -0.001974 -0.053593 0.396855 -0.043395 0.003718 15 C 0.000285 0.000029 -0.005654 -0.018108 0.002127 0.001203 16 C -0.030590 -0.026750 0.046156 -0.015552 -0.002617 -0.019650 17 C -0.026818 -0.030608 -0.019600 -0.002592 -0.015573 0.046208 18 C 0.000025 0.000285 0.001198 0.002131 -0.018072 -0.005761 19 H -0.000015 -0.005078 -0.009573 0.000204 0.000012 0.000602 20 H -0.005092 -0.000015 0.000603 0.000012 0.000206 -0.009587 21 O -0.000014 -0.000014 -0.000439 0.000845 0.000850 -0.000448 22 O 0.000031 0.000002 0.000001 0.000035 -0.002744 -0.000242 23 O 0.000002 0.000031 -0.000233 -0.002761 0.000035 0.000001 7 8 9 10 11 12 1 C 0.003162 -0.000265 0.003843 -0.036354 0.404825 -0.034953 2 C -0.036395 0.003846 -0.000265 0.003161 -0.034948 0.404832 3 C 0.397153 -0.042824 0.002905 0.000028 0.002529 -0.036918 4 C -0.033036 0.380035 -0.032877 0.002203 -0.000001 0.001922 5 C 0.002203 -0.032859 0.380058 -0.033038 0.001921 -0.000001 6 C 0.000027 0.002906 -0.042819 0.397087 -0.036921 0.002528 7 H 0.415146 -0.000604 -0.000038 0.000001 -0.000032 -0.002022 8 H -0.000604 0.457486 -0.004040 -0.000038 0.000001 -0.000026 9 H -0.000038 -0.004040 0.457427 -0.000599 -0.000026 0.000001 10 H 0.000001 -0.000038 -0.000599 0.415062 -0.002021 -0.000032 11 H -0.000032 0.000001 -0.000026 -0.002021 0.422449 -0.001637 12 H -0.002022 -0.000026 0.000001 -0.000032 -0.001637 0.422465 13 H -0.000021 0.001856 -0.025147 -0.000872 -0.000026 -0.000006 14 H -0.000867 -0.025170 0.001860 -0.000021 -0.000006 -0.000026 15 C 0.000757 0.002854 -0.000187 -0.000021 0.000002 -0.000020 16 C -0.009885 -0.004773 0.000574 0.000447 -0.000005 0.000893 17 C 0.000443 0.000566 -0.004765 -0.009929 0.000893 -0.000005 18 C -0.000021 -0.000182 0.002813 0.000764 -0.000020 0.000002 19 H 0.000216 0.000034 -0.000008 -0.000007 0.000000 0.000138 20 H -0.000007 -0.000008 0.000034 0.000216 0.000139 0.000000 21 O 0.000022 0.000561 0.000612 0.000023 0.000000 0.000000 22 O 0.000000 -0.000009 0.002987 0.001420 0.000000 0.000000 23 O 0.001396 0.003045 -0.000009 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.001970 0.000168 0.000285 -0.030590 -0.026818 0.000025 2 C 0.000166 -0.001974 0.000029 -0.026750 -0.030608 0.000285 3 C 0.003719 -0.053593 -0.005654 0.046156 -0.019600 0.001198 4 C -0.043393 0.396855 -0.018108 -0.015552 -0.002592 0.002131 5 C 0.396814 -0.043395 0.002127 -0.002617 -0.015573 -0.018072 6 C -0.053577 0.003718 0.001203 -0.019650 0.046208 -0.005761 7 H -0.000021 -0.000867 0.000757 -0.009885 0.000443 -0.000021 8 H 0.001856 -0.025170 0.002854 -0.004773 0.000566 -0.000182 9 H -0.025147 0.001860 -0.000187 0.000574 -0.004765 0.002813 10 H -0.000872 -0.000021 -0.000021 0.000447 -0.009929 0.000764 11 H -0.000026 -0.000006 0.000002 -0.000005 0.000893 -0.000020 12 H -0.000006 -0.000026 -0.000020 0.000893 -0.000005 0.000002 13 H 0.472110 -0.006037 0.000004 -0.000019 0.001201 0.000034 14 H -0.006037 0.472131 0.000035 0.001201 -0.000019 0.000004 15 C 0.000004 0.000035 4.406669 0.145219 -0.075639 -0.082154 16 C -0.000019 0.001201 0.145219 5.966632 0.187384 -0.075582 17 C 0.001201 -0.000019 -0.075639 0.187384 5.966778 0.145156 18 C 0.000034 0.000004 -0.082154 -0.075582 0.145156 4.406690 19 H 0.000001 0.000001 -0.025847 0.395164 -0.024575 0.002256 20 H 0.000001 0.000001 0.002258 -0.024586 0.395168 -0.025839 21 O 0.000027 0.000026 0.185147 -0.104357 -0.104356 0.185027 22 O -0.000020 0.000000 -0.001273 0.003663 -0.082115 0.565267 23 O 0.000000 -0.000020 0.565201 -0.082098 0.003661 -0.001271 19 20 21 22 23 1 C -0.000015 -0.005092 -0.000014 0.000031 0.000002 2 C -0.005078 -0.000015 -0.000014 0.000002 0.000031 3 C -0.009573 0.000603 -0.000439 0.000001 -0.000233 4 C 0.000204 0.000012 0.000845 0.000035 -0.002761 5 C 0.000012 0.000206 0.000850 -0.002744 0.000035 6 C 0.000602 -0.009587 -0.000448 -0.000242 0.000001 7 H 0.000216 -0.000007 0.000022 0.000000 0.001396 8 H 0.000034 -0.000008 0.000561 -0.000009 0.003045 9 H -0.000008 0.000034 0.000612 0.002987 -0.000009 10 H -0.000007 0.000216 0.000023 0.001420 0.000000 11 H 0.000000 0.000139 0.000000 0.000000 0.000000 12 H 0.000138 0.000000 0.000000 0.000000 0.000000 13 H 0.000001 0.000001 0.000027 -0.000020 0.000000 14 H 0.000001 0.000001 0.000026 0.000000 -0.000020 15 C -0.025847 0.002258 0.185147 -0.001273 0.565201 16 C 0.395164 -0.024586 -0.104357 0.003663 -0.082098 17 C -0.024575 0.395168 -0.104356 -0.082115 0.003661 18 C 0.002256 -0.025839 0.185027 0.565267 -0.001271 19 H 0.378440 -0.000121 0.001394 -0.000003 -0.000912 20 H -0.000121 0.378484 0.001395 -0.000911 -0.000003 21 O 0.001394 0.001395 8.640024 -0.045013 -0.045015 22 O -0.000003 -0.000911 -0.045013 8.142168 -0.000001 23 O -0.000912 -0.000003 -0.045015 -0.000001 8.142221 Mulliken charges: 1 1 C -0.207794 2 C -0.207931 3 C -0.247861 4 C -0.454822 5 C -0.454847 6 C -0.248121 7 H 0.262401 8 H 0.257608 9 H 0.257667 10 H 0.262520 11 H 0.242884 12 H 0.242865 13 H 0.255155 14 H 0.255126 15 C 0.897113 16 C -0.350868 17 C -0.350865 18 C 0.897248 19 H 0.287675 20 H 0.287652 21 O -0.716296 22 O -0.583243 23 O -0.583270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035090 2 C 0.034934 3 C 0.014541 4 C 0.057912 5 C 0.057975 6 C 0.014400 15 C 0.897113 16 C -0.063193 17 C -0.063213 18 C 0.897248 21 O -0.716296 22 O -0.583243 23 O -0.583270 Electronic spatial extent (au): = 1847.2972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5110 Y= -0.0039 Z= -2.2082 Tot= 5.9369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0024 YY= -84.6382 ZZ= -70.1059 XY= -0.0011 XZ= -2.0921 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7536 YY= -4.3894 ZZ= 10.1429 XY= -0.0011 XZ= -2.0921 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5835 YYY= -0.0486 ZZZ= 1.6719 XYY= -30.7250 XXY= 0.0404 XXZ= -14.3747 XZZ= -0.5400 YZZ= 0.0013 YYZ= -5.9713 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.2404 YYYY= -857.6321 ZZZZ= -408.7950 XXXY= 0.0632 XXXZ= 12.8932 YYYX= -0.0404 YYYZ= 0.0128 ZZZX= 7.5793 ZZZY= -0.0065 XXYY= -375.3353 XXZZ= -245.8967 YYZZ= -186.0844 XXYZ= 0.0376 YYXZ= 0.9310 ZZXY= -0.0072 N-N= 8.243091572246D+02 E-N=-3.065739937002D+03 KE= 6.044420573799D+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 -0.000056223 0.000126851 0.000027804 2 6 -0.000050121 -0.000109332 0.000013486 3 6 0.000037031 0.000014583 -0.000013857 4 6 0.000004572 0.000040011 -0.000010053 5 6 -0.000006587 -0.000038586 -0.000003083 6 6 0.000060615 -0.000031701 -0.000056303 7 1 -0.000027995 0.000001665 -0.000008993 8 1 -0.000009057 -0.000003844 -0.000001977 9 1 0.000004220 0.000004821 0.000001849 10 1 -0.000018978 -0.000006457 -0.000011062 11 1 0.000015255 -0.000000939 -0.000003585 12 1 0.000014929 0.000005560 -0.000001087 13 1 -0.000000295 0.000002110 0.000008246 14 1 0.000005139 0.000000079 0.000001862 15 6 0.000008459 0.000023885 0.000061139 16 6 0.000035408 0.000012160 -0.000000599 17 6 0.000011603 -0.000022464 0.000043912 18 6 -0.000011495 -0.000006227 -0.000031871 19 1 -0.000001571 0.000008946 -0.000013015 20 1 0.000022933 0.000004999 0.000014729 21 8 -0.000001540 -0.000021642 -0.000009475 22 8 -0.000015228 0.000013865 0.000004693 23 8 -0.000021076 -0.000018340 -0.000012761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126851 RMS 0.000030026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079590 RMS 0.000012211 Search for a local minimum. Step number 1 out of a maximum of 138 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 --- 0.00515 0.01034 0.01141 0.01170 0.01429 Eigenvalues --- 0.01933 0.02341 0.02470 0.02591 0.03065 Eigenvalues --- 0.03519 0.03597 0.03737 0.03950 0.04054 Eigenvalues --- 0.04345 0.04863 0.04992 0.05384 0.05938 Eigenvalues --- 0.06208 0.07246 0.07343 0.07546 0.08016 Eigenvalues --- 0.08344 0.08659 0.09394 0.10282 0.10639 Eigenvalues --- 0.11585 0.12759 0.12892 0.14500 0.15532 Eigenvalues --- 0.15625 0.20159 0.22283 0.24834 0.24993 Eigenvalues --- 0.24995 0.28220 0.29993 0.32281 0.33358 Eigenvalues --- 0.35424 0.35425 0.36119 0.36119 0.36731 Eigenvalues --- 0.36732 0.36771 0.36836 0.36836 0.38087 Eigenvalues --- 0.38089 0.41872 0.44751 0.45097 0.46781 Eigenvalues --- 0.49992 1.09392 1.09394 RFO step: Lambda=-2.08340879D-07 EMin= 5.15186614D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019453 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64078 0.00008 0.00000 0.00020 0.00020 2.64098 R2 2.58922 -0.00007 0.00000 -0.00012 -0.00012 2.58910 R3 2.02794 0.00001 0.00000 0.00003 0.00003 2.02796 R4 2.58910 -0.00004 0.00000 -0.00006 -0.00006 2.58903 R5 2.02794 0.00001 0.00000 0.00002 0.00002 2.02796 R6 2.87011 0.00000 0.00000 -0.00001 -0.00001 2.87010 R7 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R8 4.27295 -0.00003 0.00000 -0.00058 -0.00058 4.27237 R9 2.94588 -0.00002 0.00000 -0.00011 -0.00011 2.94577 R10 2.03895 0.00001 0.00000 0.00002 0.00002 2.03898 R11 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R12 2.87017 0.00001 0.00000 0.00001 0.00001 2.87018 R13 2.03896 0.00000 0.00000 0.00000 0.00000 2.03895 R14 2.04990 0.00001 0.00000 0.00002 0.00002 2.04992 R15 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R16 4.27163 -0.00003 0.00000 -0.00052 -0.00052 4.27111 R17 2.79935 0.00003 0.00000 0.00009 0.00009 2.79944 R18 2.63731 -0.00002 0.00000 -0.00004 -0.00004 2.63727 R19 2.25096 0.00002 0.00000 0.00002 0.00002 2.25098 R20 2.59493 -0.00001 0.00000 -0.00005 -0.00005 2.59488 R21 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R22 2.79954 0.00001 0.00000 0.00002 0.00002 2.79957 R23 2.00938 0.00000 0.00000 0.00000 0.00000 2.00938 R24 2.63703 0.00001 0.00000 0.00003 0.00003 2.63706 R25 2.25097 0.00002 0.00000 0.00002 0.00002 2.25099 A1 2.07680 -0.00001 0.00000 -0.00003 -0.00003 2.07677 A2 2.08362 0.00000 0.00000 -0.00003 -0.00003 2.08359 A3 2.09568 0.00001 0.00000 0.00008 0.00008 2.09576 A4 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A5 2.08362 -0.00001 0.00000 -0.00006 -0.00006 2.08356 A6 2.09571 0.00001 0.00000 0.00009 0.00009 2.09580 A7 2.08743 0.00000 0.00000 -0.00001 -0.00001 2.08742 A8 2.09528 0.00000 0.00000 0.00012 0.00012 2.09540 A9 1.64401 0.00000 0.00000 -0.00005 -0.00005 1.64395 A10 2.02431 0.00000 0.00000 0.00000 0.00000 2.02431 A11 1.72107 0.00000 0.00000 -0.00004 -0.00004 1.72103 A12 1.71429 -0.00001 0.00000 -0.00020 -0.00020 1.71409 A13 1.96496 0.00001 0.00000 0.00005 0.00005 1.96501 A14 1.94442 -0.00001 0.00000 -0.00005 -0.00005 1.94438 A15 1.84982 0.00000 0.00000 -0.00001 -0.00001 1.84981 A16 1.94908 0.00000 0.00000 -0.00001 -0.00001 1.94907 A17 1.89409 0.00000 0.00000 -0.00001 -0.00001 1.89407 A18 1.85452 0.00000 0.00000 0.00003 0.00003 1.85454 A19 1.96506 0.00000 0.00000 0.00001 0.00001 1.96506 A20 1.94894 0.00000 0.00000 0.00002 0.00002 1.94896 A21 1.89406 0.00000 0.00000 0.00001 0.00001 1.89407 A22 1.94455 0.00000 0.00000 -0.00003 -0.00003 1.94453 A23 1.84971 0.00000 0.00000 0.00004 0.00004 1.84975 A24 1.85457 0.00000 0.00000 -0.00005 -0.00005 1.85452 A25 2.08741 0.00000 0.00000 0.00002 0.00002 2.08742 A26 2.09536 0.00000 0.00000 0.00005 0.00005 2.09541 A27 1.64373 0.00001 0.00000 -0.00002 -0.00002 1.64371 A28 2.02423 0.00000 0.00000 0.00002 0.00002 2.02425 A29 1.72165 -0.00001 0.00000 -0.00005 -0.00005 1.72160 A30 1.71403 0.00000 0.00000 -0.00014 -0.00014 1.71388 A31 1.86174 0.00000 0.00000 0.00000 0.00000 1.86175 A32 2.28825 0.00000 0.00000 0.00000 0.00000 2.28825 A33 2.13302 0.00000 0.00000 0.00002 0.00002 2.13303 A34 1.68142 0.00000 0.00000 0.00000 0.00000 1.68142 A35 1.87454 0.00000 0.00000 0.00004 0.00004 1.87457 A36 1.57893 0.00000 0.00000 0.00004 0.00004 1.57896 A37 1.88505 0.00000 0.00000 0.00000 0.00000 1.88506 A38 2.08970 0.00000 0.00000 0.00007 0.00007 2.08977 A39 2.20963 0.00000 0.00000 -0.00010 -0.00010 2.20952 A40 1.87455 0.00001 0.00000 0.00007 0.00007 1.87462 A41 1.68022 0.00002 0.00000 0.00035 0.00035 1.68057 A42 1.58027 -0.00002 0.00000 -0.00024 -0.00024 1.58003 A43 1.88507 -0.00001 0.00000 0.00001 0.00001 1.88508 A44 2.20946 0.00000 0.00000 -0.00004 -0.00004 2.20943 A45 2.08966 0.00000 0.00000 -0.00003 -0.00003 2.08963 A46 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A47 2.28808 0.00001 0.00000 0.00004 0.00004 2.28811 A48 2.13322 -0.00001 0.00000 -0.00003 -0.00003 2.13319 A49 1.92328 0.00000 0.00000 0.00002 0.00002 1.92330 D1 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D2 2.89381 0.00000 0.00000 0.00014 0.00014 2.89395 D3 -2.89419 0.00000 0.00000 -0.00011 -0.00011 -2.89430 D4 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00012 D5 0.60975 0.00000 0.00000 0.00000 0.00000 0.60975 D6 -2.95749 0.00001 0.00000 0.00024 0.00024 -2.95726 D7 -1.17754 0.00001 0.00000 0.00006 0.00006 -1.17748 D8 -2.78122 0.00000 0.00000 0.00008 0.00008 -2.78113 D9 -0.06528 0.00001 0.00000 0.00032 0.00032 -0.06495 D10 1.71468 0.00001 0.00000 0.00015 0.00015 1.71483 D11 -0.60973 0.00000 0.00000 0.00007 0.00007 -0.60966 D12 2.95745 -0.00001 0.00000 -0.00025 -0.00025 2.95721 D13 1.17705 0.00000 0.00000 0.00000 0.00000 1.17704 D14 2.78116 0.00000 0.00000 -0.00005 -0.00005 2.78111 D15 0.06516 -0.00001 0.00000 -0.00037 -0.00037 0.06479 D16 -1.71525 0.00000 0.00000 -0.00013 -0.00013 -1.71537 D17 0.57380 0.00000 0.00000 -0.00010 -0.00010 0.57370 D18 2.77901 0.00000 0.00000 -0.00011 -0.00011 2.77890 D19 -1.49432 0.00000 0.00000 -0.00011 -0.00011 -1.49443 D20 -2.97664 0.00001 0.00000 0.00024 0.00024 -2.97641 D21 -0.77143 0.00001 0.00000 0.00023 0.00023 -0.77120 D22 1.23842 0.00001 0.00000 0.00023 0.00023 1.23865 D23 -1.16895 0.00000 0.00000 -0.00001 -0.00001 -1.16896 D24 1.03626 0.00000 0.00000 -0.00002 -0.00002 1.03624 D25 3.04612 0.00000 0.00000 -0.00002 -0.00002 3.04610 D26 -2.94809 -0.00001 0.00000 -0.00010 -0.00010 -2.94819 D27 -1.00823 0.00000 0.00000 -0.00009 -0.00009 -1.00831 D28 1.24082 -0.00001 0.00000 -0.00017 -0.00017 1.24064 D29 -0.83975 -0.00001 0.00000 -0.00012 -0.00012 -0.83987 D30 1.10012 -0.00001 0.00000 -0.00011 -0.00011 1.10001 D31 -2.93402 -0.00001 0.00000 -0.00020 -0.00020 -2.93422 D32 1.21988 -0.00001 0.00000 -0.00018 -0.00018 1.21970 D33 -3.12344 -0.00001 0.00000 -0.00017 -0.00017 -3.12360 D34 -0.87439 -0.00001 0.00000 -0.00025 -0.00025 -0.87465 D35 -0.00050 0.00000 0.00000 0.00008 0.00008 -0.00042 D36 2.20234 0.00000 0.00000 0.00006 0.00006 2.20240 D37 -2.04238 -0.00001 0.00000 0.00001 0.00001 -2.04237 D38 -2.20321 0.00000 0.00000 0.00010 0.00010 -2.20310 D39 -0.00037 0.00000 0.00000 0.00009 0.00009 -0.00028 D40 2.03810 0.00000 0.00000 0.00004 0.00004 2.03814 D41 2.04148 0.00000 0.00000 0.00009 0.00009 2.04156 D42 -2.03887 0.00000 0.00000 0.00007 0.00007 -2.03880 D43 -0.00040 0.00000 0.00000 0.00002 0.00002 -0.00038 D44 -0.57304 0.00000 0.00000 -0.00005 -0.00005 -0.57310 D45 2.97742 -0.00001 0.00000 -0.00029 -0.00029 2.97713 D46 1.16973 0.00000 0.00000 -0.00010 -0.00010 1.16962 D47 -2.77824 0.00000 0.00000 -0.00006 -0.00006 -2.77830 D48 0.77222 -0.00001 0.00000 -0.00030 -0.00030 0.77192 D49 -1.03547 0.00000 0.00000 -0.00011 -0.00011 -1.03559 D50 1.49503 0.00000 0.00000 -0.00001 -0.00001 1.49501 D51 -1.23770 -0.00001 0.00000 -0.00025 -0.00025 -1.23795 D52 -3.04539 0.00000 0.00000 -0.00006 -0.00006 -3.04545 D53 1.01088 0.00000 0.00000 -0.00005 -0.00005 1.01083 D54 2.95032 0.00001 0.00000 0.00011 0.00011 2.95043 D55 -1.23854 0.00000 0.00000 0.00007 0.00007 -1.23847 D56 -1.09748 0.00000 0.00000 -0.00005 -0.00005 -1.09753 D57 0.84195 0.00000 0.00000 0.00011 0.00011 0.84206 D58 2.93628 0.00000 0.00000 0.00007 0.00007 2.93635 D59 3.12608 0.00000 0.00000 -0.00003 -0.00003 3.12605 D60 -1.21768 0.00000 0.00000 0.00013 0.00013 -1.21754 D61 0.87665 0.00000 0.00000 0.00009 0.00009 0.87675 D62 1.86081 0.00001 0.00000 0.00047 0.00047 1.86127 D63 -0.07026 0.00001 0.00000 0.00043 0.00043 -0.06984 D64 -2.77866 0.00001 0.00000 0.00052 0.00052 -2.77814 D65 -1.26027 -0.00001 0.00000 -0.00086 -0.00086 -1.26113 D66 3.09184 -0.00001 0.00000 -0.00090 -0.00090 3.09095 D67 0.38345 -0.00001 0.00000 -0.00080 -0.00080 0.38264 D68 0.11713 0.00000 0.00000 -0.00037 -0.00037 0.11676 D69 -3.04273 0.00001 0.00000 0.00081 0.00081 -3.04192 D70 -0.00149 0.00001 0.00000 0.00009 0.00009 -0.00140 D71 -1.79638 -0.00002 0.00000 -0.00033 -0.00033 -1.79671 D72 1.81693 -0.00001 0.00000 -0.00019 -0.00019 1.81674 D73 1.79474 0.00001 0.00000 0.00011 0.00011 1.79485 D74 -0.00015 -0.00001 0.00000 -0.00032 -0.00032 -0.00047 D75 -2.67003 0.00000 0.00000 -0.00018 -0.00018 -2.67020 D76 -1.81816 0.00001 0.00000 0.00006 0.00006 -1.81810 D77 2.67013 -0.00002 0.00000 -0.00036 -0.00036 2.66977 D78 0.00025 -0.00001 0.00000 -0.00022 -0.00022 0.00003 D79 -1.86010 0.00000 0.00000 -0.00012 -0.00012 -1.86022 D80 1.26118 0.00000 0.00000 0.00020 0.00020 1.26138 D81 0.07052 0.00001 0.00000 0.00010 0.00010 0.07061 D82 -3.09138 0.00001 0.00000 0.00041 0.00041 -3.09097 D83 2.77850 0.00000 0.00000 -0.00003 -0.00003 2.77847 D84 -0.38339 0.00000 0.00000 0.00028 0.00028 -0.38311 D85 -0.11721 0.00000 0.00000 0.00018 0.00018 -0.11703 D86 3.04247 0.00000 0.00000 -0.00010 -0.00010 3.04236 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.041748D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3974 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3702 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.0731 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3701 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0731 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5188 -DE/DX = 0.0 ! ! R7 R(3,7) 1.074 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2611 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5589 -DE/DX = 0.0 ! ! R10 R(4,8) 1.079 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0848 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5188 -DE/DX = 0.0 ! ! R13 R(5,9) 1.079 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0848 -DE/DX = 0.0 ! ! R15 R(6,10) 1.074 -DE/DX = 0.0 ! ! R16 R(6,17) 2.2604 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4814 -DE/DX = 0.0 ! ! R18 R(15,21) 1.3956 -DE/DX = 0.0 ! ! R19 R(15,23) 1.1912 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3732 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0633 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4815 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0633 -DE/DX = 0.0 ! ! R24 R(18,21) 1.3955 -DE/DX = 0.0 ! ! R25 R(18,22) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9921 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.3829 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.0734 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.991 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3828 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.0755 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6009 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.0505 -DE/DX = 0.0 ! ! A9 A(2,3,16) 94.1946 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.9842 -DE/DX = 0.0 ! ! A11 A(4,3,16) 98.61 -DE/DX = 0.0 ! ! A12 A(7,3,16) 98.2214 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.5839 -DE/DX = 0.0 ! ! A14 A(3,4,8) 111.4073 -DE/DX = 0.0 ! ! A15 A(3,4,14) 105.9867 -DE/DX = 0.0 ! ! A16 A(5,4,8) 111.6742 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.5231 -DE/DX = 0.0 ! ! A18 A(8,4,14) 106.256 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.5894 -DE/DX = 0.0 ! ! A20 A(4,5,9) 111.6661 -DE/DX = 0.0 ! ! A21 A(4,5,13) 108.5215 -DE/DX = 0.0 ! ! A22 A(6,5,9) 111.4147 -DE/DX = 0.0 ! ! A23 A(6,5,13) 105.9804 -DE/DX = 0.0 ! ! A24 A(9,5,13) 106.259 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.5996 -DE/DX = 0.0 ! ! A26 A(1,6,10) 120.055 -DE/DX = 0.0 ! ! A27 A(1,6,17) 94.1791 -DE/DX = 0.0 ! ! A28 A(5,6,10) 115.98 -DE/DX = 0.0 ! ! A29 A(5,6,17) 98.6433 -DE/DX = 0.0 ! ! A30 A(10,6,17) 98.2066 -DE/DX = 0.0 ! ! A31 A(16,15,21) 106.67 -DE/DX = 0.0 ! ! A32 A(16,15,23) 131.1069 -DE/DX = 0.0 ! ! A33 A(21,15,23) 122.2128 -DE/DX = 0.0 ! ! A34 A(3,16,15) 96.3382 -DE/DX = 0.0 ! ! A35 A(3,16,17) 107.403 -DE/DX = 0.0 ! ! A36 A(3,16,19) 90.4658 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.0057 -DE/DX = 0.0 ! ! A38 A(15,16,19) 119.7309 -DE/DX = 0.0 ! ! A39 A(17,16,19) 126.6023 -DE/DX = 0.0 ! ! A40 A(6,17,16) 107.4039 -DE/DX = 0.0 ! ! A41 A(6,17,18) 96.2695 -DE/DX = 0.0 ! ! A42 A(6,17,20) 90.5428 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.0066 -DE/DX = 0.0 ! ! A44 A(16,17,20) 126.5929 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.729 -DE/DX = 0.0 ! ! A46 A(17,18,21) 106.6685 -DE/DX = 0.0 ! ! A47 A(17,18,22) 131.0972 -DE/DX = 0.0 ! ! A48 A(21,18,22) 122.2243 -DE/DX = 0.0 ! ! A49 A(15,21,18) 110.1961 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0133 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 165.8031 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -165.8251 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0087 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.9362 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -169.4519 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -67.468 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -159.3521 -DE/DX = 0.0 ! ! D9 D(11,1,6,10) -3.7401 -DE/DX = 0.0 ! ! D10 D(11,1,6,17) 98.2437 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.9351 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.4495 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 67.4398 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 159.3489 -DE/DX = 0.0 ! ! D15 D(12,2,3,7) 3.7334 -DE/DX = 0.0 ! ! D16 D(12,2,3,16) -98.2763 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.8761 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 159.2254 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -85.6184 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -170.5491 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) -44.1998 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 70.9564 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -66.9758 -DE/DX = 0.0 ! ! D24 D(16,3,4,8) 59.3735 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 174.5297 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -168.9132 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -57.7671 -DE/DX = 0.0 ! ! D28 D(2,3,16,19) 71.0936 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -48.1139 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 63.0322 -DE/DX = 0.0 ! ! D31 D(4,3,16,19) -168.1071 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) 69.8941 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) -178.9598 -DE/DX = 0.0 ! ! D34 D(7,3,16,19) -50.0991 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0287 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 126.1847 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -117.0198 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -126.2344 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) -0.0211 -DE/DX = 0.0 ! ! D40 D(8,4,5,13) 116.7744 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 116.968 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -116.8186 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0231 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.8329 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) 170.5935 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 67.0203 -DE/DX = 0.0 ! ! D47 D(9,5,6,1) -159.1815 -DE/DX = 0.0 ! ! D48 D(9,5,6,10) 44.245 -DE/DX = 0.0 ! ! D49 D(9,5,6,17) -59.3282 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 85.6587 -DE/DX = 0.0 ! ! D51 D(13,5,6,10) -70.9149 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -174.4881 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 57.9194 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) 169.0408 -DE/DX = 0.0 ! ! D55 D(1,6,17,20) -70.9629 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -62.8809 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 48.2404 -DE/DX = 0.0 ! ! D58 D(5,6,17,20) 168.2367 -DE/DX = 0.0 ! ! D59 D(10,6,17,16) 179.1109 -DE/DX = 0.0 ! ! D60 D(10,6,17,18) -69.7677 -DE/DX = 0.0 ! ! D61 D(10,6,17,20) 50.2286 -DE/DX = 0.0 ! ! D62 D(21,15,16,3) 106.6164 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) -4.0257 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) -159.2055 -DE/DX = 0.0 ! ! D65 D(23,15,16,3) -72.2082 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) 177.1496 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) 21.9698 -DE/DX = 0.0 ! ! D68 D(16,15,21,18) 6.7108 -DE/DX = 0.0 ! ! D69 D(23,15,21,18) -174.3358 -DE/DX = 0.0 ! ! D70 D(3,16,17,6) -0.0851 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) -102.925 -DE/DX = 0.0 ! ! D72 D(3,16,17,20) 104.1025 -DE/DX = 0.0 ! ! D73 D(15,16,17,6) 102.8312 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0087 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -152.9812 -DE/DX = 0.0 ! ! D76 D(19,16,17,6) -104.1732 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 152.987 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.0145 -DE/DX = 0.0 ! ! D79 D(6,17,18,21) -106.5762 -DE/DX = 0.0 ! ! D80 D(6,17,18,22) 72.2605 -DE/DX = 0.0 ! ! D81 D(16,17,18,21) 4.0404 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) -177.1229 -DE/DX = 0.0 ! ! D83 D(20,17,18,21) 159.1965 -DE/DX = 0.0 ! ! D84 D(20,17,18,22) -21.9668 -DE/DX = 0.0 ! ! D85 D(17,18,21,15) -6.7157 -DE/DX = 0.0 ! ! D86 D(22,18,21,15) 174.3206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785219 -1.073903 0.000000 2 6 0 -0.783340 -2.471341 -0.001681 3 6 0 -1.707680 -3.137545 0.759185 4 6 0 -2.139566 -2.556387 2.094277 5 6 0 -2.142160 -0.997499 2.095909 6 6 0 -1.711555 -0.411966 0.762277 7 1 0 -1.835650 -4.197625 0.643958 8 1 0 -3.090820 -2.956794 2.408860 9 1 0 -3.094910 -0.601062 2.410994 10 1 0 -1.842368 0.648054 0.649644 11 1 0 -0.231509 -0.545725 -0.752368 12 1 0 -0.228326 -2.996218 -0.755403 13 1 0 -1.414350 -0.652463 2.822510 14 1 0 -1.410317 -2.900551 2.819862 15 6 0 -4.518884 -2.920571 0.448043 16 6 0 -3.467594 -2.461803 -0.489360 17 6 0 -3.468333 -1.088624 -0.488921 18 6 0 -4.520324 -0.631532 0.448675 19 1 0 -3.157517 -3.095385 -1.285001 20 1 0 -3.159097 -0.454331 -1.284343 21 8 0 -5.048922 -1.776459 1.046191 22 8 0 -4.899888 0.462834 0.726459 23 8 0 -4.897092 -4.015451 0.725632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397440 0.000000 3 C 2.384516 1.370091 0.000000 4 C 2.901381 2.497923 1.518796 0.000000 5 C 2.497991 2.901463 2.560352 1.558891 0.000000 6 C 1.370155 2.384584 2.725584 2.560461 1.518830 7 H 3.357935 2.122325 1.073975 2.211211 3.527452 8 H 3.829319 3.372067 2.160365 1.078968 2.199257 9 H 3.372113 3.829138 3.329659 2.199156 1.078969 10 H 2.122437 3.358034 3.789578 3.527568 2.211199 11 H 1.073138 2.139169 3.343861 3.973265 3.459389 12 H 2.139172 1.073142 2.121895 3.459330 3.973364 13 H 2.922324 3.417974 3.243298 2.163605 1.084761 14 H 3.417457 2.922059 2.095467 1.084770 2.163633 15 C 4.189413 3.789241 2.836680 2.916140 3.473109 16 C 3.059555 2.728212 2.261148 2.906507 3.253395 17 C 2.727336 3.059166 2.975860 3.254668 2.906611 18 C 3.787877 4.189602 3.779879 3.475785 2.915986 19 H 3.371263 2.770028 2.506492 3.570191 4.106413 20 H 2.769242 3.370129 3.671819 4.107695 3.571456 21 O 4.446039 4.447031 3.619230 3.189220 3.187154 22 O 4.451944 5.107400 4.811860 4.313467 3.407790 23 O 5.107519 4.453787 3.308201 3.406759 4.309912 6 7 8 9 10 6 C 0.000000 7 H 3.789540 0.000000 8 H 3.330129 2.495995 0.000000 9 H 2.160485 4.200407 2.355737 0.000000 10 H 1.073984 4.845687 4.201000 2.496298 0.000000 11 H 2.121928 4.226035 4.897170 4.267199 2.446551 12 H 3.343902 2.446442 4.267082 4.896953 4.226110 13 H 2.095407 4.182315 2.879514 1.730974 2.568247 14 H 3.243063 2.568631 1.730947 2.879701 4.181999 15 C 3.777954 2.978086 2.426001 3.355741 4.465363 16 C 2.975248 2.638319 2.964229 3.466021 3.689160 17 C 2.260449 3.689845 3.468387 2.964232 2.637450 18 C 2.834738 4.467956 3.360454 2.425578 2.974757 19 H 3.671906 2.585179 3.697062 4.459366 4.414273 20 H 2.507155 4.413854 4.461696 3.698806 2.586375 21 O 3.616693 4.043384 2.661620 2.657519 4.039493 22 O 3.306361 5.578193 4.218656 2.688397 3.064088 23 O 4.809791 3.067945 2.686379 4.212643 5.575427 11 12 13 14 15 11 H 0.000000 12 H 2.450497 0.000000 13 H 3.766996 4.438615 0.000000 14 H 4.437975 3.766799 2.248093 0.000000 15 C 5.046035 4.456781 4.518909 3.910130 0.000000 16 C 3.769983 3.293818 4.296278 3.921204 1.481352 17 C 3.292594 3.769293 3.921053 4.297273 2.310322 18 C 4.454638 5.046067 3.909297 4.521407 2.289040 19 H 3.917395 2.978333 5.087057 4.465486 2.210729 20 H 2.976932 3.915404 4.466502 5.087900 3.306436 21 O 5.287437 5.288828 4.198665 4.201064 1.395605 22 O 4.999788 5.998704 4.217380 5.279375 3.416154 23 O 5.999262 5.002967 5.275991 4.217393 1.191159 16 17 18 19 20 16 C 0.000000 17 C 1.373179 0.000000 18 C 2.310420 1.481453 0.000000 19 H 1.063305 2.181156 3.306576 0.000000 20 H 2.181081 1.063321 2.210812 2.641055 0.000000 21 O 2.308292 2.308235 1.395457 3.278938 3.278849 22 O 3.476087 2.435882 1.191163 4.443281 2.813338 23 O 2.435876 3.476033 3.416075 2.813412 4.443220 21 22 23 21 O 0.000000 22 O 2.266908 0.000000 23 O 2.266913 4.478286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 -2.296696 -0.701541 -0.653568 2 6 0 -2.298575 0.695897 -0.655249 3 6 0 -1.374235 1.362101 0.105617 4 6 0 -0.942349 0.780943 1.440709 5 6 0 -0.939755 -0.777945 1.442341 6 6 0 -1.370360 -1.363478 0.108709 7 1 0 -1.246265 2.422181 -0.009610 8 1 0 0.008905 1.181350 1.755292 9 1 0 0.012995 -1.174382 1.757426 10 1 0 -1.239547 -2.423498 -0.003924 11 1 0 -2.850406 -1.229719 -1.405936 12 1 0 -2.853589 1.220774 -1.408971 13 1 0 -1.667565 -1.122981 2.168942 14 1 0 -1.671598 1.125107 2.166294 15 6 0 1.436969 1.145127 -0.205525 16 6 0 0.385679 0.686359 -1.142928 17 6 0 0.386418 -0.686820 -1.142489 18 6 0 1.438409 -1.143912 -0.204893 19 1 0 0.075602 1.319941 -1.938569 20 1 0 0.077182 -1.321113 -1.937911 21 8 0 1.967007 0.001015 0.392623 22 8 0 1.817973 -2.238278 0.072891 23 8 0 1.815177 2.240007 0.072064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021875 0.9010623 0.6867086 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RHF|3-21G|C10H10O3|XW6613|03-Dec-2 015|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.78521942,-1.07390299,0.|C,-0.78334042,-2.4713 4099,-0.001681|C,-1.70768042,-3.13754499,0.759185|C,-2.13956642,-2.556 38699,2.094277|C,-2.14216042,-0.99749899,2.095909|C,-1.71155542,-0.411 96599,0.762277|H,-1.83565042,-4.19762499,0.643958|H,-3.09082042,-2.956 79399,2.40886|H,-3.09491042,-0.60106199,2.410994|H,-1.84236842,0.64805 401,0.649644|H,-0.23150942,-0.54572499,-0.752368|H,-0.22832642,-2.9962 1799,-0.755403|H,-1.41435042,-0.65246299,2.82251|H,-1.41031742,-2.9005 5099,2.819862|C,-4.51888442,-2.92057099,0.448043|C,-3.46759442,-2.4618 0299,-0.48936|C,-3.46833342,-1.08862399,-0.488921|C,-4.52032442,-0.631 53199,0.448675|H,-3.15751742,-3.09538499,-1.285001|H,-3.15909742,-0.45 433099,-1.284343|O,-5.04892242,-1.77645899,1.046191|O,-4.89988842,0.46 283401,0.726459|O,-4.89709242,-4.01545099,0.725632||Version=EM64W-G09R evD.01|State=1-A|HF=-605.6035911|RMSD=4.478e-009|RMSF=3.003e-005|Dipol e=2.1681763,0.0015206,-0.8687692|Quadrupole=-4.2776354,-3.2633876,7.54 1023,-0.0008073,1.5553937,-0.0017462|PG=C01 [X(C10H10O3)]||@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 16:52:50 2015.