Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15808. 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-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\producccct2.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 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=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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=15,26=1/3(-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 -0.16097 -0.77877 -0.62807 C -0.16092 0.77879 -0.62806 C 1.10762 1.48217 -0.19159 C 2.23605 0.66557 0.3485 C 2.236 -0.66572 0.34849 C 1.10753 -1.48224 -0.1916 H -0.4119 -1.15278 -1.65001 H -0.41182 1.15281 -1.65001 H 3.0715 1.25594 0.74043 H 3.07142 -1.25614 0.74043 O 1.21157 2.68713 -0.27343 O 1.2114 -2.68721 -0.27344 C -1.17852 0.00004 1.42664 H -0.2184 0.00001 1.95327 H -1.97073 0.00006 2.18581 C -1.33389 1.1345 0.36357 H -1.32178 2.16742 0.72467 C -2.61514 0.67308 -0.33745 H -3.32832 1.36398 -0.73924 C -1.33397 -1.13442 0.36357 H -1.32192 -2.16733 0.72467 C -2.61518 -0.67291 -0.33745 H -3.32841 -1.36377 -0.73924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 estimate D2E/DX2 ! ! R2 R(1,6) 1.5147 estimate D2E/DX2 ! ! R3 R(1,7) 1.1168 estimate D2E/DX2 ! ! R4 R(1,20) 1.5766 estimate D2E/DX2 ! ! R5 R(2,3) 1.5147 estimate D2E/DX2 ! ! R6 R(2,8) 1.1168 estimate D2E/DX2 ! ! R7 R(2,16) 1.5766 estimate D2E/DX2 ! ! R8 R(3,4) 1.4939 estimate D2E/DX2 ! ! R9 R(3,11) 1.2122 estimate D2E/DX2 ! ! R10 R(4,5) 1.3313 estimate D2E/DX2 ! ! R11 R(4,9) 1.0955 estimate D2E/DX2 ! ! R12 R(5,6) 1.4939 estimate D2E/DX2 ! ! R13 R(5,10) 1.0955 estimate D2E/DX2 ! ! R14 R(6,12) 1.2122 estimate D2E/DX2 ! ! R15 R(13,14) 1.0951 estimate D2E/DX2 ! ! R16 R(13,15) 1.0972 estimate D2E/DX2 ! ! R17 R(13,16) 1.5625 estimate D2E/DX2 ! ! R18 R(13,20) 1.5625 estimate D2E/DX2 ! ! R19 R(16,17) 1.0943 estimate D2E/DX2 ! ! R20 R(16,18) 1.5316 estimate D2E/DX2 ! ! R21 R(18,19) 1.0712 estimate D2E/DX2 ! ! R22 R(18,22) 1.346 estimate D2E/DX2 ! ! R23 R(20,21) 1.0943 estimate D2E/DX2 ! ! R24 R(20,22) 1.5316 estimate D2E/DX2 ! ! R25 R(22,23) 1.0712 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.6705 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5667 estimate D2E/DX2 ! ! A3 A(2,1,20) 103.0379 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.2359 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.6975 estimate D2E/DX2 ! ! A6 A(7,1,20) 109.4408 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.6705 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.5667 estimate D2E/DX2 ! ! A9 A(1,2,16) 103.0379 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.2359 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.6975 estimate D2E/DX2 ! ! A12 A(8,2,16) 109.4408 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.8757 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.927 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.197 estimate D2E/DX2 ! ! A16 A(3,4,5) 123.1327 estimate D2E/DX2 ! ! A17 A(3,4,9) 114.2555 estimate D2E/DX2 ! ! A18 A(5,4,9) 122.6105 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.1327 estimate D2E/DX2 ! ! A20 A(4,5,10) 122.6105 estimate D2E/DX2 ! ! A21 A(6,5,10) 114.2555 estimate D2E/DX2 ! ! A22 A(1,6,5) 118.8758 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.927 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.197 estimate D2E/DX2 ! ! A25 A(14,13,15) 107.4749 estimate D2E/DX2 ! ! A26 A(14,13,16) 114.4827 estimate D2E/DX2 ! ! A27 A(14,13,20) 114.4827 estimate D2E/DX2 ! ! A28 A(15,13,16) 113.5115 estimate D2E/DX2 ! ! A29 A(15,13,20) 113.5115 estimate D2E/DX2 ! ! A30 A(16,13,20) 93.1168 estimate D2E/DX2 ! ! A31 A(2,16,13) 100.9604 estimate D2E/DX2 ! ! A32 A(2,16,17) 114.3483 estimate D2E/DX2 ! ! A33 A(2,16,18) 105.4569 estimate D2E/DX2 ! ! A34 A(13,16,17) 117.3705 estimate D2E/DX2 ! ! A35 A(13,16,18) 100.1284 estimate D2E/DX2 ! ! A36 A(17,16,18) 116.4013 estimate D2E/DX2 ! ! A37 A(16,18,19) 122.2976 estimate D2E/DX2 ! ! A38 A(16,18,22) 107.5349 estimate D2E/DX2 ! ! A39 A(19,18,22) 130.1637 estimate D2E/DX2 ! ! A40 A(1,20,13) 100.9604 estimate D2E/DX2 ! ! A41 A(1,20,21) 114.3483 estimate D2E/DX2 ! ! A42 A(1,20,22) 105.4568 estimate D2E/DX2 ! ! A43 A(13,20,21) 117.3705 estimate D2E/DX2 ! ! A44 A(13,20,22) 100.1284 estimate D2E/DX2 ! ! A45 A(21,20,22) 116.4012 estimate D2E/DX2 ! ! A46 A(18,22,20) 107.5349 estimate D2E/DX2 ! ! A47 A(18,22,23) 130.1638 estimate D2E/DX2 ! ! A48 A(20,22,23) 122.2975 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.7821 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -120.802 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -122.7822 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 116.4158 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 120.8019 estimate D2E/DX2 ! ! D8 D(20,1,2,8) -116.4159 estimate D2E/DX2 ! ! D9 D(20,1,2,16) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 6.3 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -173.8615 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 130.2597 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -49.9019 estimate D2E/DX2 ! ! D14 D(20,1,6,5) -110.9761 estimate D2E/DX2 ! ! D15 D(20,1,6,12) 68.8624 estimate D2E/DX2 ! ! D16 D(2,1,20,13) -36.488 estimate D2E/DX2 ! ! D17 D(2,1,20,21) -163.4755 estimate D2E/DX2 ! ! D18 D(2,1,20,22) 67.3628 estimate D2E/DX2 ! ! D19 D(6,1,20,13) 89.6123 estimate D2E/DX2 ! ! D20 D(6,1,20,21) -37.3752 estimate D2E/DX2 ! ! D21 D(6,1,20,22) -166.5369 estimate D2E/DX2 ! ! D22 D(7,1,20,13) -152.9935 estimate D2E/DX2 ! ! D23 D(7,1,20,21) 80.019 estimate D2E/DX2 ! ! D24 D(7,1,20,22) -49.1427 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -6.3 estimate D2E/DX2 ! ! D26 D(1,2,3,11) 173.8616 estimate D2E/DX2 ! ! D27 D(8,2,3,4) -130.2595 estimate D2E/DX2 ! ! D28 D(8,2,3,11) 49.902 estimate D2E/DX2 ! ! D29 D(16,2,3,4) 110.9762 estimate D2E/DX2 ! ! D30 D(16,2,3,11) -68.8622 estimate D2E/DX2 ! ! D31 D(1,2,16,13) 36.488 estimate D2E/DX2 ! ! D32 D(1,2,16,17) 163.4756 estimate D2E/DX2 ! ! D33 D(1,2,16,18) -67.3627 estimate D2E/DX2 ! ! D34 D(3,2,16,13) -89.6123 estimate D2E/DX2 ! ! D35 D(3,2,16,17) 37.3752 estimate D2E/DX2 ! ! D36 D(3,2,16,18) 166.5369 estimate D2E/DX2 ! ! D37 D(8,2,16,13) 152.9935 estimate D2E/DX2 ! ! D38 D(8,2,16,17) -80.019 estimate D2E/DX2 ! ! D39 D(8,2,16,18) 49.1427 estimate D2E/DX2 ! ! D40 D(2,3,4,5) 6.6644 estimate D2E/DX2 ! ! D41 D(2,3,4,9) -173.7451 estimate D2E/DX2 ! ! D42 D(11,3,4,5) -173.4959 estimate D2E/DX2 ! ! D43 D(11,3,4,9) 6.0945 estimate D2E/DX2 ! ! D44 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D45 D(3,4,5,10) 179.5567 estimate D2E/DX2 ! ! D46 D(9,4,5,6) -179.5568 estimate D2E/DX2 ! ! D47 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D48 D(4,5,6,1) -6.6645 estimate D2E/DX2 ! ! D49 D(4,5,6,12) 173.4959 estimate D2E/DX2 ! ! D50 D(10,5,6,1) 173.7451 estimate D2E/DX2 ! ! D51 D(10,5,6,12) -6.0946 estimate D2E/DX2 ! ! D52 D(14,13,16,2) 61.3332 estimate D2E/DX2 ! ! D53 D(14,13,16,17) -63.6363 estimate D2E/DX2 ! ! D54 D(14,13,16,18) 169.4139 estimate D2E/DX2 ! ! D55 D(15,13,16,2) -174.7538 estimate D2E/DX2 ! ! D56 D(15,13,16,17) 60.2767 estimate D2E/DX2 ! ! D57 D(15,13,16,18) -66.6731 estimate D2E/DX2 ! ! D58 D(20,13,16,2) -57.4065 estimate D2E/DX2 ! ! D59 D(20,13,16,17) 177.6241 estimate D2E/DX2 ! ! D60 D(20,13,16,18) 50.6743 estimate D2E/DX2 ! ! D61 D(14,13,20,1) -61.3332 estimate D2E/DX2 ! ! D62 D(14,13,20,21) 63.6363 estimate D2E/DX2 ! ! D63 D(14,13,20,22) -169.414 estimate D2E/DX2 ! ! D64 D(15,13,20,1) 174.7539 estimate D2E/DX2 ! ! D65 D(15,13,20,21) -60.2767 estimate D2E/DX2 ! ! D66 D(15,13,20,22) 66.6731 estimate D2E/DX2 ! ! D67 D(16,13,20,1) 57.4065 estimate D2E/DX2 ! ! D68 D(16,13,20,21) -177.624 estimate D2E/DX2 ! ! D69 D(16,13,20,22) -50.6743 estimate D2E/DX2 ! ! D70 D(2,16,18,19) -108.7994 estimate D2E/DX2 ! ! D71 D(2,16,18,22) 70.5589 estimate D2E/DX2 ! ! D72 D(13,16,18,19) 146.7359 estimate D2E/DX2 ! ! D73 D(13,16,18,22) -33.9058 estimate D2E/DX2 ! ! D74 D(17,16,18,19) 19.1403 estimate D2E/DX2 ! ! D75 D(17,16,18,22) -161.5013 estimate D2E/DX2 ! ! D76 D(16,18,22,20) 0.0 estimate D2E/DX2 ! ! D77 D(16,18,22,23) -179.2902 estimate D2E/DX2 ! ! D78 D(19,18,22,20) 179.2902 estimate D2E/DX2 ! ! D79 D(19,18,22,23) 0.0 estimate D2E/DX2 ! ! D80 D(1,20,22,18) -70.5589 estimate D2E/DX2 ! ! D81 D(1,20,22,23) 108.7994 estimate D2E/DX2 ! ! D82 D(13,20,22,18) 33.9058 estimate D2E/DX2 ! ! D83 D(13,20,22,23) -146.7359 estimate D2E/DX2 ! ! D84 D(21,20,22,18) 161.5013 estimate D2E/DX2 ! ! D85 D(21,20,22,23) -19.1404 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 -0.160966 -0.778774 -0.628065 2 6 0 -0.160915 0.778786 -0.628063 3 6 0 1.107622 1.482168 -0.191594 4 6 0 2.236045 0.665570 0.348495 5 6 0 2.236001 -0.665718 0.348493 6 6 0 1.107525 -1.482240 -0.191598 7 1 0 -0.411898 -1.152784 -1.650013 8 1 0 -0.411821 1.152814 -1.650011 9 1 0 3.071501 1.255938 0.740432 10 1 0 3.071419 -1.256142 0.740428 11 8 0 1.211572 2.687133 -0.273430 12 8 0 1.211396 -2.687212 -0.273439 13 6 0 -1.178515 0.000038 1.426635 14 1 0 -0.218396 0.000006 1.953273 15 1 0 -1.970732 0.000063 2.185807 16 6 0 -1.333892 1.134503 0.363569 17 1 0 -1.321782 2.167420 0.724669 18 6 0 -2.615136 0.673082 -0.337451 19 1 0 -3.328321 1.363984 -0.739238 20 6 0 -1.333966 -1.134416 0.363567 21 1 0 -1.321924 -2.167334 0.724666 22 6 0 -2.615180 -0.672910 -0.337452 23 1 0 -3.328410 -1.363766 -0.739240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557560 0.000000 3 C 2.629008 1.514740 0.000000 4 C 2.964028 2.590734 1.493943 0.000000 5 C 2.590733 2.964028 2.485628 1.331288 0.000000 6 C 1.514740 2.629007 2.964408 2.485628 1.493943 7 H 1.116794 2.199622 3.373262 3.783127 3.353003 8 H 2.199621 1.116794 2.131704 3.353003 3.783125 9 H 4.057300 3.542452 2.185560 1.095507 2.131769 10 H 3.542452 4.057300 3.496213 2.131769 1.095508 11 O 3.744615 2.377241 1.212206 2.350118 3.560597 12 O 2.377241 3.744615 4.171474 3.560598 2.350118 13 C 2.421517 2.421516 3.168879 3.642051 3.642052 14 H 2.696869 2.696868 2.924993 3.007086 3.007087 15 H 3.435071 3.435071 4.162323 4.638490 4.638490 16 C 2.453512 1.576624 2.527858 3.600635 3.998144 17 H 3.443464 2.259602 2.685351 3.880102 4.563551 18 C 2.866233 2.473627 3.812456 4.899442 5.079019 19 H 3.825691 3.222930 4.471182 5.712540 6.022004 20 C 1.576624 2.453512 3.621611 3.998144 3.600635 21 H 2.259603 3.443463 4.478961 4.563550 3.880101 22 C 2.473627 2.866233 4.304055 5.079019 4.899442 23 H 3.222930 3.825691 5.298833 6.022004 5.712539 6 7 8 9 10 6 C 0.000000 7 H 2.131704 0.000000 8 H 3.373261 2.305598 0.000000 9 H 3.496212 4.863151 4.225918 0.000000 10 H 2.185560 4.225919 4.863150 2.512080 0.000000 11 O 4.171474 4.390398 2.623836 2.556476 4.476199 12 O 1.212207 2.623835 4.390397 4.476199 2.556477 13 C 3.168881 3.373791 3.373791 4.484506 4.484507 14 H 2.924994 3.788144 3.788144 3.724483 3.724484 15 H 4.162324 4.297969 4.297969 5.393556 5.393557 16 C 3.621612 3.183750 2.214736 4.423150 5.026328 17 H 4.478961 4.182195 2.737985 4.486868 5.569671 18 C 4.304055 3.148152 2.609129 5.817164 6.100872 19 H 5.298833 3.958428 3.062690 6.569537 7.071856 20 C 2.527858 2.214735 3.183751 5.026327 4.423150 21 H 2.685352 2.737985 4.182196 5.569670 4.486868 22 C 3.812456 2.609128 3.148153 6.100871 5.817164 23 H 4.471182 3.062689 3.958430 7.071855 6.569537 11 12 13 14 15 11 O 0.000000 12 O 5.374345 0.000000 13 C 3.977841 3.977843 0.000000 14 H 3.771428 3.771431 1.095069 0.000000 15 H 4.836864 4.836866 1.097247 1.767697 0.000000 16 C 3.048904 4.635707 1.562454 2.249127 2.238989 17 H 2.772036 5.566028 2.282723 2.724814 2.693232 18 C 4.324835 5.092938 2.372523 3.383018 2.689803 19 H 4.751666 6.102310 3.342607 4.333784 3.501316 20 C 4.635706 3.048905 1.562455 2.249128 2.238989 21 H 5.566026 2.772038 2.282724 2.724814 2.693231 22 C 5.092938 4.324835 2.372524 3.383018 2.689803 23 H 6.102311 4.751665 3.342607 4.333784 3.501317 16 17 18 19 20 16 C 0.000000 17 H 1.094284 0.000000 18 C 1.531641 2.243638 0.000000 19 H 2.290544 2.610504 1.071173 0.000000 20 C 2.268919 3.321545 2.323762 3.381661 0.000000 21 H 3.321545 4.334754 3.296734 4.317274 1.094284 22 C 2.323762 3.296734 1.345992 2.195208 1.531641 23 H 3.381662 4.317275 2.195209 2.727750 2.290544 21 22 23 21 H 0.000000 22 C 2.243637 0.000000 23 H 2.610503 1.071173 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.132462 -0.778780 -0.639440 2 6 0 -0.132463 0.778780 -0.639441 3 6 0 1.139241 1.482204 -0.212355 4 6 0 2.271649 0.665645 0.319385 5 6 0 2.271650 -0.665643 0.319385 6 6 0 1.139242 -1.482204 -0.212354 7 1 0 -0.390924 -1.152800 -1.659506 8 1 0 -0.390923 1.152798 -1.659508 9 1 0 3.109958 1.256041 0.705139 10 1 0 3.109959 -1.256039 0.705139 11 8 0 1.242543 2.687173 -0.294958 12 8 0 1.242545 -2.687172 -0.294959 13 6 0 -1.134831 0.000001 1.422719 14 1 0 -0.170848 0.000002 1.942251 15 1 0 -1.921419 0.000001 2.187723 16 6 0 -1.298094 1.134459 0.360829 17 1 0 -1.283351 2.167377 0.721828 18 6 0 -2.584466 0.672995 -0.330707 19 1 0 -3.300623 1.363873 -0.727216 20 6 0 -1.298093 -1.134460 0.360830 21 1 0 -1.283350 -2.167377 0.721832 22 6 0 -2.584466 -0.672997 -0.330706 23 1 0 -3.300622 -1.363877 -0.727214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1667790 0.9480262 0.6020447 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6167060683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = -0.307168608416E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9993 ********************************************************************** 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) 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 -- -1.18894 -1.18730 -1.16478 -1.06803 -0.97285 Alpha occ. eigenvalues -- -0.94947 -0.91338 -0.88332 -0.79955 -0.79310 Alpha occ. eigenvalues -- -0.72838 -0.68727 -0.66585 -0.63699 -0.62720 Alpha occ. eigenvalues -- -0.62130 -0.60621 -0.55769 -0.54898 -0.54414 Alpha occ. eigenvalues -- -0.53618 -0.51990 -0.51500 -0.48040 -0.46965 Alpha occ. eigenvalues -- -0.46900 -0.46340 -0.45232 -0.44875 -0.42596 Alpha occ. eigenvalues -- -0.39799 -0.37774 -0.37675 Alpha virt. eigenvalues -- -0.04907 0.00819 0.01967 0.04310 0.07906 Alpha virt. eigenvalues -- 0.09281 0.09683 0.09994 0.11295 0.11400 Alpha virt. eigenvalues -- 0.12182 0.12548 0.13370 0.14656 0.15202 Alpha virt. eigenvalues -- 0.15511 0.15869 0.18206 0.18301 0.19219 Alpha virt. eigenvalues -- 0.19438 0.19483 0.19668 0.19886 0.20140 Alpha virt. eigenvalues -- 0.21368 0.21585 0.21835 0.22002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253293 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.487139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.235419 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.235420 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.487138 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825057 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825057 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.814452 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.814452 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.457809 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.457810 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.314160 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856753 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848899 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.037560 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857772 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175451 19 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.846141 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.037561 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.857772 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.175451 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.846141 Mulliken charges: 1 1 C -0.253293 2 C -0.253293 3 C 0.512861 4 C -0.235419 5 C -0.235420 6 C 0.512862 7 H 0.174943 8 H 0.174943 9 H 0.185548 10 H 0.185548 11 O -0.457809 12 O -0.457810 13 C -0.314160 14 H 0.143247 15 H 0.151101 16 C -0.037560 17 H 0.142228 18 C -0.175451 19 H 0.153859 20 C -0.037561 21 H 0.142228 22 C -0.175451 23 H 0.153859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078351 2 C -0.078351 3 C 0.512861 4 C -0.049871 5 C -0.049872 6 C 0.512862 11 O -0.457809 12 O -0.457810 13 C -0.019812 16 C 0.104668 18 C -0.021591 20 C 0.104667 22 C -0.021591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0854 Y= 0.0000 Z= 0.5453 Tot= 1.2147 N-N= 4.366167060683D+02 E-N=-7.876316188764D+02 KE=-4.150770767164D+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 0.000015556 -0.000018452 0.000021322 2 6 0.000015740 0.000018438 0.000020930 3 6 0.000021520 0.000096788 -0.000006409 4 6 -0.000004396 0.000015736 -0.000002285 5 6 -0.000003907 -0.000015668 -0.000002064 6 6 0.000021329 -0.000097687 -0.000006759 7 1 0.000001382 -0.000000047 0.000002390 8 1 0.000001323 0.000000092 0.000002499 9 1 -0.000018488 -0.000007313 -0.000008710 10 1 -0.000018656 0.000007399 -0.000008752 11 8 -0.000018507 -0.000128968 -0.000000802 12 8 -0.000018526 0.000129669 -0.000000679 13 6 -0.000017539 -0.000000249 -0.000016373 14 1 -0.000038098 0.000000011 -0.000012659 15 1 0.000028282 0.000000003 -0.000032387 16 6 -0.000026525 -0.000026250 -0.000001072 17 1 -0.000003921 -0.000003280 -0.000003237 18 6 0.000027725 0.000004946 0.000018400 19 1 0.000019150 -0.000010248 0.000011185 20 6 -0.000026565 0.000026567 -0.000000889 21 1 -0.000003862 0.000003251 -0.000003254 22 6 0.000027653 -0.000005284 0.000018318 23 1 0.000019328 0.000010546 0.000011287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129669 RMS 0.000031393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130436 RMS 0.000018517 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 --- 0.00443 0.00678 0.00680 0.00706 0.01044 Eigenvalues --- 0.01462 0.01588 0.01710 0.01729 0.01841 Eigenvalues --- 0.02258 0.02951 0.02996 0.03637 0.04222 Eigenvalues --- 0.04248 0.04598 0.04632 0.04954 0.05324 Eigenvalues --- 0.05456 0.05616 0.06519 0.06724 0.07418 Eigenvalues --- 0.09285 0.09419 0.11098 0.11671 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16513 0.19949 Eigenvalues --- 0.21829 0.22239 0.22524 0.23160 0.25000 Eigenvalues --- 0.25000 0.25052 0.25636 0.26545 0.28946 Eigenvalues --- 0.30028 0.30381 0.31891 0.31891 0.32456 Eigenvalues --- 0.32488 0.33988 0.34184 0.34184 0.34233 Eigenvalues --- 0.34322 0.34322 0.37082 0.37082 0.49584 Eigenvalues --- 0.56328 0.98921 0.98922 RFO step: Lambda=-1.30387883D-07 EMin= 4.42996422D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018771 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94336 0.00000 0.00000 -0.00004 -0.00004 2.94332 R2 2.86244 -0.00003 0.00000 -0.00010 -0.00010 2.86234 R3 2.11043 0.00000 0.00000 -0.00001 -0.00001 2.11043 R4 2.97939 -0.00001 0.00000 -0.00003 -0.00003 2.97936 R5 2.86244 -0.00003 0.00000 -0.00010 -0.00010 2.86234 R6 2.11043 0.00000 0.00000 -0.00001 -0.00001 2.11043 R7 2.97939 -0.00001 0.00000 -0.00003 -0.00003 2.97936 R8 2.82314 -0.00003 0.00000 -0.00008 -0.00008 2.82306 R9 2.29074 -0.00013 0.00000 -0.00013 -0.00013 2.29061 R10 2.51577 0.00000 0.00000 0.00000 0.00000 2.51577 R11 2.07021 -0.00002 0.00000 -0.00006 -0.00006 2.07015 R12 2.82314 -0.00003 0.00000 -0.00008 -0.00008 2.82306 R13 2.07021 -0.00002 0.00000 -0.00006 -0.00006 2.07015 R14 2.29074 -0.00013 0.00000 -0.00013 -0.00013 2.29061 R15 2.06938 -0.00004 0.00000 -0.00012 -0.00012 2.06927 R16 2.07350 -0.00004 0.00000 -0.00013 -0.00013 2.07337 R17 2.95261 -0.00003 0.00000 -0.00013 -0.00013 2.95248 R18 2.95261 -0.00003 0.00000 -0.00013 -0.00013 2.95248 R19 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06788 R20 2.89438 -0.00006 0.00000 -0.00018 -0.00018 2.89420 R21 2.02422 -0.00002 0.00000 -0.00006 -0.00006 2.02416 R22 2.54356 -0.00002 0.00000 -0.00002 -0.00002 2.54354 R23 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06788 R24 2.89438 -0.00006 0.00000 -0.00018 -0.00018 2.89420 R25 2.02422 -0.00002 0.00000 -0.00006 -0.00006 2.02416 A1 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 A2 1.91230 0.00000 0.00000 -0.00004 -0.00004 1.91226 A3 1.79835 0.00000 0.00000 0.00000 0.00000 1.79835 A4 1.87162 0.00000 0.00000 -0.00006 -0.00006 1.87156 A5 1.91458 0.00001 0.00000 0.00012 0.00012 1.91471 A6 1.91010 0.00000 0.00000 -0.00003 -0.00003 1.91007 A7 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 A8 1.91230 0.00000 0.00000 -0.00004 -0.00004 1.91226 A9 1.79835 0.00000 0.00000 0.00000 0.00000 1.79835 A10 1.87162 0.00000 0.00000 -0.00006 -0.00006 1.87156 A11 1.91458 0.00001 0.00000 0.00012 0.00012 1.91471 A12 1.91010 0.00000 0.00000 -0.00003 -0.00003 1.91007 A13 2.07477 0.00000 0.00000 0.00001 0.00001 2.07478 A14 2.11058 -0.00001 0.00000 -0.00005 -0.00005 2.11053 A15 2.09783 0.00001 0.00000 0.00005 0.00005 2.09788 A16 2.14907 0.00000 0.00000 -0.00001 -0.00001 2.14906 A17 1.99413 0.00000 0.00000 -0.00003 -0.00003 1.99411 A18 2.13996 0.00001 0.00000 0.00003 0.00003 2.13999 A19 2.14907 0.00000 0.00000 -0.00001 -0.00001 2.14906 A20 2.13996 0.00001 0.00000 0.00004 0.00004 2.13999 A21 1.99413 0.00000 0.00000 -0.00003 -0.00003 1.99411 A22 2.07477 0.00000 0.00000 0.00000 0.00000 2.07478 A23 2.11057 -0.00001 0.00000 -0.00005 -0.00005 2.11052 A24 2.09783 0.00001 0.00000 0.00005 0.00005 2.09788 A25 1.87579 0.00000 0.00000 -0.00003 -0.00003 1.87576 A26 1.99810 0.00000 0.00000 0.00004 0.00004 1.99814 A27 1.99810 0.00000 0.00000 0.00004 0.00004 1.99814 A28 1.98115 0.00000 0.00000 -0.00006 -0.00006 1.98109 A29 1.98115 0.00000 0.00000 -0.00006 -0.00006 1.98109 A30 1.62519 0.00001 0.00000 0.00008 0.00008 1.62527 A31 1.76209 0.00000 0.00000 0.00008 0.00008 1.76217 A32 1.99575 0.00000 0.00000 0.00004 0.00004 1.99579 A33 1.84057 0.00000 0.00000 -0.00003 -0.00003 1.84054 A34 2.04850 0.00000 0.00000 0.00004 0.00004 2.04854 A35 1.74757 -0.00001 0.00000 -0.00012 -0.00012 1.74745 A36 2.03159 0.00000 0.00000 -0.00002 -0.00002 2.03157 A37 2.13450 -0.00001 0.00000 -0.00005 -0.00005 2.13445 A38 1.87684 0.00000 0.00000 0.00002 0.00002 1.87686 A39 2.27179 0.00000 0.00000 0.00003 0.00003 2.27182 A40 1.76209 0.00000 0.00000 0.00008 0.00008 1.76217 A41 1.99575 0.00000 0.00000 0.00004 0.00004 1.99579 A42 1.84057 0.00000 0.00000 -0.00003 -0.00003 1.84054 A43 2.04850 0.00000 0.00000 0.00004 0.00004 2.04854 A44 1.74757 -0.00001 0.00000 -0.00012 -0.00012 1.74745 A45 2.03158 0.00000 0.00000 -0.00002 -0.00002 2.03157 A46 1.87684 0.00000 0.00000 0.00002 0.00002 1.87686 A47 2.27179 0.00000 0.00000 0.00003 0.00003 2.27182 A48 2.13449 -0.00001 0.00000 -0.00005 -0.00005 2.13445 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.14295 -0.00001 0.00000 -0.00011 -0.00011 2.14284 D3 -2.10839 -0.00001 0.00000 -0.00016 -0.00016 -2.10855 D4 -2.14295 0.00001 0.00000 0.00011 0.00011 -2.14284 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.03184 0.00000 0.00000 -0.00005 -0.00005 2.03179 D7 2.10839 0.00001 0.00000 0.00016 0.00016 2.10855 D8 -2.03184 0.00000 0.00000 0.00005 0.00005 -2.03179 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.10996 0.00000 0.00000 0.00001 0.00001 0.10996 D11 -3.03446 0.00000 0.00000 0.00040 0.00040 -3.03405 D12 2.27346 0.00000 0.00000 -0.00009 -0.00009 2.27337 D13 -0.87095 0.00000 0.00000 0.00030 0.00030 -0.87065 D14 -1.93690 0.00000 0.00000 -0.00010 -0.00010 -1.93699 D15 1.20188 0.00000 0.00000 0.00030 0.00030 1.20217 D16 -0.63684 0.00001 0.00000 0.00010 0.00010 -0.63673 D17 -2.85319 0.00000 0.00000 -0.00003 -0.00003 -2.85322 D18 1.17570 0.00000 0.00000 -0.00001 -0.00001 1.17569 D19 1.56403 0.00001 0.00000 0.00017 0.00017 1.56420 D20 -0.65232 0.00000 0.00000 0.00004 0.00004 -0.65228 D21 -2.90662 0.00000 0.00000 0.00006 0.00006 -2.90655 D22 -2.67024 0.00001 0.00000 0.00016 0.00016 -2.67008 D23 1.39660 0.00000 0.00000 0.00002 0.00002 1.39662 D24 -0.85770 0.00000 0.00000 0.00005 0.00005 -0.85766 D25 -0.10996 0.00000 0.00000 -0.00001 -0.00001 -0.10996 D26 3.03446 0.00000 0.00000 -0.00040 -0.00040 3.03405 D27 -2.27346 0.00000 0.00000 0.00009 0.00009 -2.27337 D28 0.87096 0.00000 0.00000 -0.00031 -0.00031 0.87065 D29 1.93690 0.00000 0.00000 0.00010 0.00010 1.93700 D30 -1.20187 0.00000 0.00000 -0.00030 -0.00030 -1.20218 D31 0.63684 -0.00001 0.00000 -0.00010 -0.00010 0.63673 D32 2.85319 0.00000 0.00000 0.00003 0.00003 2.85322 D33 -1.17570 0.00000 0.00000 0.00001 0.00001 -1.17569 D34 -1.56403 -0.00001 0.00000 -0.00017 -0.00017 -1.56420 D35 0.65232 0.00000 0.00000 -0.00004 -0.00004 0.65228 D36 2.90662 0.00000 0.00000 -0.00006 -0.00006 2.90655 D37 2.67024 -0.00001 0.00000 -0.00016 -0.00016 2.67008 D38 -1.39659 0.00000 0.00000 -0.00003 -0.00003 -1.39662 D39 0.85770 0.00000 0.00000 -0.00005 -0.00005 0.85766 D40 0.11632 0.00000 0.00000 0.00001 0.00001 0.11632 D41 -3.03242 0.00000 0.00000 -0.00006 -0.00006 -3.03248 D42 -3.02808 0.00000 0.00000 0.00040 0.00040 -3.02767 D43 0.10637 0.00000 0.00000 0.00033 0.00033 0.10670 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13386 0.00000 0.00000 -0.00007 -0.00007 3.13379 D46 -3.13386 0.00000 0.00000 0.00007 0.00007 -3.13378 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.11632 0.00000 0.00000 -0.00001 -0.00001 -0.11632 D49 3.02807 0.00000 0.00000 -0.00040 -0.00040 3.02768 D50 3.03242 0.00000 0.00000 0.00006 0.00006 3.03248 D51 -0.10637 0.00000 0.00000 -0.00033 -0.00033 -0.10670 D52 1.07047 0.00001 0.00000 0.00025 0.00025 1.07072 D53 -1.11066 0.00000 0.00000 0.00012 0.00012 -1.11055 D54 2.95683 0.00000 0.00000 0.00021 0.00021 2.95704 D55 -3.05003 0.00000 0.00000 0.00019 0.00019 -3.04984 D56 1.05203 0.00000 0.00000 0.00006 0.00006 1.05209 D57 -1.16366 0.00000 0.00000 0.00015 0.00015 -1.16352 D58 -1.00193 0.00000 0.00000 0.00015 0.00015 -1.00178 D59 3.10012 0.00000 0.00000 0.00002 0.00002 3.10014 D60 0.88443 0.00000 0.00000 0.00011 0.00011 0.88454 D61 -1.07047 -0.00001 0.00000 -0.00025 -0.00025 -1.07072 D62 1.11066 0.00000 0.00000 -0.00012 -0.00012 1.11055 D63 -2.95683 0.00000 0.00000 -0.00021 -0.00021 -2.95704 D64 3.05003 0.00000 0.00000 -0.00019 -0.00019 3.04984 D65 -1.05203 0.00000 0.00000 -0.00006 -0.00006 -1.05208 D66 1.16367 0.00000 0.00000 -0.00015 -0.00015 1.16352 D67 1.00193 0.00000 0.00000 -0.00015 -0.00015 1.00178 D68 -3.10012 0.00000 0.00000 -0.00002 -0.00002 -3.10014 D69 -0.88443 0.00000 0.00000 -0.00011 -0.00011 -0.88454 D70 -1.89891 0.00000 0.00000 -0.00001 -0.00001 -1.89892 D71 1.23149 0.00000 0.00000 0.00000 0.00000 1.23149 D72 2.56102 0.00000 0.00000 -0.00005 -0.00005 2.56097 D73 -0.59177 0.00000 0.00000 -0.00004 -0.00004 -0.59180 D74 0.33406 0.00000 0.00000 0.00000 0.00000 0.33406 D75 -2.81873 0.00000 0.00000 0.00001 0.00001 -2.81872 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.12921 0.00000 0.00000 -0.00002 -0.00002 -3.12922 D78 3.12920 0.00000 0.00000 0.00002 0.00002 3.12922 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.23149 0.00000 0.00000 0.00000 0.00000 -1.23149 D81 1.89891 0.00000 0.00000 0.00001 0.00001 1.89892 D82 0.59177 0.00000 0.00000 0.00003 0.00003 0.59180 D83 -2.56102 0.00000 0.00000 0.00005 0.00005 -2.56097 D84 2.81873 0.00000 0.00000 -0.00001 -0.00001 2.81872 D85 -0.33406 0.00000 0.00000 0.00000 0.00000 -0.33406 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-6.519513D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1168 -DE/DX = 0.0 ! ! R4 R(1,20) 1.5766 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5147 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1168 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5766 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2122 -DE/DX = -0.0001 ! ! R10 R(4,5) 1.3313 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R13 R(5,10) 1.0955 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2122 -DE/DX = -0.0001 ! ! R15 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0972 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5625 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5625 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0943 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5316 -DE/DX = -0.0001 ! ! R21 R(18,19) 1.0712 -DE/DX = 0.0 ! ! R22 R(18,22) 1.346 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0943 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5316 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0712 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6705 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5667 -DE/DX = 0.0 ! ! A3 A(2,1,20) 103.0379 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.2359 -DE/DX = 0.0 ! ! A5 A(6,1,20) 109.6975 -DE/DX = 0.0 ! ! A6 A(7,1,20) 109.4408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6705 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.5667 -DE/DX = 0.0 ! ! A9 A(1,2,16) 103.0379 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.2359 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.6975 -DE/DX = 0.0 ! ! A12 A(8,2,16) 109.4408 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.8757 -DE/DX = 0.0 ! ! A14 A(2,3,11) 120.927 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.197 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.1327 -DE/DX = 0.0 ! ! A17 A(3,4,9) 114.2555 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.6105 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1327 -DE/DX = 0.0 ! ! A20 A(4,5,10) 122.6105 -DE/DX = 0.0 ! ! A21 A(6,5,10) 114.2555 -DE/DX = 0.0 ! ! A22 A(1,6,5) 118.8758 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.927 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.197 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.4749 -DE/DX = 0.0 ! ! A26 A(14,13,16) 114.4827 -DE/DX = 0.0 ! ! A27 A(14,13,20) 114.4827 -DE/DX = 0.0 ! ! A28 A(15,13,16) 113.5115 -DE/DX = 0.0 ! ! A29 A(15,13,20) 113.5115 -DE/DX = 0.0 ! ! A30 A(16,13,20) 93.1168 -DE/DX = 0.0 ! ! A31 A(2,16,13) 100.9604 -DE/DX = 0.0 ! ! A32 A(2,16,17) 114.3483 -DE/DX = 0.0 ! ! A33 A(2,16,18) 105.4569 -DE/DX = 0.0 ! ! A34 A(13,16,17) 117.3705 -DE/DX = 0.0 ! ! A35 A(13,16,18) 100.1284 -DE/DX = 0.0 ! ! A36 A(17,16,18) 116.4013 -DE/DX = 0.0 ! ! A37 A(16,18,19) 122.2976 -DE/DX = 0.0 ! ! A38 A(16,18,22) 107.5349 -DE/DX = 0.0 ! ! A39 A(19,18,22) 130.1637 -DE/DX = 0.0 ! ! A40 A(1,20,13) 100.9604 -DE/DX = 0.0 ! ! A41 A(1,20,21) 114.3483 -DE/DX = 0.0 ! ! A42 A(1,20,22) 105.4568 -DE/DX = 0.0 ! ! A43 A(13,20,21) 117.3705 -DE/DX = 0.0 ! ! A44 A(13,20,22) 100.1284 -DE/DX = 0.0 ! ! A45 A(21,20,22) 116.4012 -DE/DX = 0.0 ! ! A46 A(18,22,20) 107.5349 -DE/DX = 0.0 ! ! A47 A(18,22,23) 130.1638 -DE/DX = 0.0 ! ! A48 A(20,22,23) 122.2975 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.7821 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -120.802 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.7822 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 116.4158 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 120.8019 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -116.4159 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 6.3 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -173.8615 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 130.2597 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -49.9019 -DE/DX = 0.0 ! ! D14 D(20,1,6,5) -110.9761 -DE/DX = 0.0 ! ! D15 D(20,1,6,12) 68.8624 -DE/DX = 0.0 ! ! D16 D(2,1,20,13) -36.488 -DE/DX = 0.0 ! ! D17 D(2,1,20,21) -163.4755 -DE/DX = 0.0 ! ! D18 D(2,1,20,22) 67.3628 -DE/DX = 0.0 ! ! D19 D(6,1,20,13) 89.6123 -DE/DX = 0.0 ! ! D20 D(6,1,20,21) -37.3752 -DE/DX = 0.0 ! ! D21 D(6,1,20,22) -166.5369 -DE/DX = 0.0 ! ! D22 D(7,1,20,13) -152.9935 -DE/DX = 0.0 ! ! D23 D(7,1,20,21) 80.019 -DE/DX = 0.0 ! ! D24 D(7,1,20,22) -49.1427 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -6.3 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) 173.8616 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -130.2595 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 49.902 -DE/DX = 0.0 ! ! D29 D(16,2,3,4) 110.9762 -DE/DX = 0.0 ! ! D30 D(16,2,3,11) -68.8622 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) 36.488 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 163.4756 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) -67.3627 -DE/DX = 0.0 ! ! D34 D(3,2,16,13) -89.6123 -DE/DX = 0.0 ! ! D35 D(3,2,16,17) 37.3752 -DE/DX = 0.0 ! ! D36 D(3,2,16,18) 166.5369 -DE/DX = 0.0 ! ! D37 D(8,2,16,13) 152.9935 -DE/DX = 0.0 ! ! D38 D(8,2,16,17) -80.019 -DE/DX = 0.0 ! ! D39 D(8,2,16,18) 49.1427 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) 6.6644 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -173.7451 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) -173.4959 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) 6.0945 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 179.5567 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) -179.5568 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -6.6645 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) 173.4959 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) 173.7451 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) -6.0946 -DE/DX = 0.0 ! ! D52 D(14,13,16,2) 61.3332 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -63.6363 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 169.4139 -DE/DX = 0.0 ! ! D55 D(15,13,16,2) -174.7538 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 60.2767 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -66.6731 -DE/DX = 0.0 ! ! D58 D(20,13,16,2) -57.4065 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 177.6241 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 50.6743 -DE/DX = 0.0 ! ! D61 D(14,13,20,1) -61.3332 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 63.6363 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -169.414 -DE/DX = 0.0 ! ! D64 D(15,13,20,1) 174.7539 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -60.2767 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 66.6731 -DE/DX = 0.0 ! ! D67 D(16,13,20,1) 57.4065 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -177.624 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -50.6743 -DE/DX = 0.0 ! ! D70 D(2,16,18,19) -108.7994 -DE/DX = 0.0 ! ! D71 D(2,16,18,22) 70.5589 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 146.7359 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -33.9058 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 19.1403 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -161.5013 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) 0.0 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -179.2902 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 179.2902 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(1,20,22,18) -70.5589 -DE/DX = 0.0 ! ! D81 D(1,20,22,23) 108.7994 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 33.9058 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -146.7359 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 161.5013 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) -19.1404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160966 -0.778774 -0.628065 2 6 0 -0.160915 0.778786 -0.628063 3 6 0 1.107622 1.482168 -0.191594 4 6 0 2.236045 0.665570 0.348495 5 6 0 2.236001 -0.665718 0.348493 6 6 0 1.107525 -1.482240 -0.191598 7 1 0 -0.411898 -1.152784 -1.650013 8 1 0 -0.411821 1.152814 -1.650011 9 1 0 3.071501 1.255938 0.740432 10 1 0 3.071419 -1.256142 0.740428 11 8 0 1.211572 2.687133 -0.273430 12 8 0 1.211396 -2.687212 -0.273439 13 6 0 -1.178515 0.000038 1.426635 14 1 0 -0.218396 0.000006 1.953273 15 1 0 -1.970732 0.000063 2.185807 16 6 0 -1.333892 1.134503 0.363569 17 1 0 -1.321782 2.167420 0.724669 18 6 0 -2.615136 0.673082 -0.337451 19 1 0 -3.328321 1.363984 -0.739238 20 6 0 -1.333966 -1.134416 0.363567 21 1 0 -1.321924 -2.167334 0.724666 22 6 0 -2.615180 -0.672910 -0.337452 23 1 0 -3.328410 -1.363766 -0.739240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557560 0.000000 3 C 2.629008 1.514740 0.000000 4 C 2.964028 2.590734 1.493943 0.000000 5 C 2.590733 2.964028 2.485628 1.331288 0.000000 6 C 1.514740 2.629007 2.964408 2.485628 1.493943 7 H 1.116794 2.199622 3.373262 3.783127 3.353003 8 H 2.199621 1.116794 2.131704 3.353003 3.783125 9 H 4.057300 3.542452 2.185560 1.095507 2.131769 10 H 3.542452 4.057300 3.496213 2.131769 1.095508 11 O 3.744615 2.377241 1.212206 2.350118 3.560597 12 O 2.377241 3.744615 4.171474 3.560598 2.350118 13 C 2.421517 2.421516 3.168879 3.642051 3.642052 14 H 2.696869 2.696868 2.924993 3.007086 3.007087 15 H 3.435071 3.435071 4.162323 4.638490 4.638490 16 C 2.453512 1.576624 2.527858 3.600635 3.998144 17 H 3.443464 2.259602 2.685351 3.880102 4.563551 18 C 2.866233 2.473627 3.812456 4.899442 5.079019 19 H 3.825691 3.222930 4.471182 5.712540 6.022004 20 C 1.576624 2.453512 3.621611 3.998144 3.600635 21 H 2.259603 3.443463 4.478961 4.563550 3.880101 22 C 2.473627 2.866233 4.304055 5.079019 4.899442 23 H 3.222930 3.825691 5.298833 6.022004 5.712539 6 7 8 9 10 6 C 0.000000 7 H 2.131704 0.000000 8 H 3.373261 2.305598 0.000000 9 H 3.496212 4.863151 4.225918 0.000000 10 H 2.185560 4.225919 4.863150 2.512080 0.000000 11 O 4.171474 4.390398 2.623836 2.556476 4.476199 12 O 1.212207 2.623835 4.390397 4.476199 2.556477 13 C 3.168881 3.373791 3.373791 4.484506 4.484507 14 H 2.924994 3.788144 3.788144 3.724483 3.724484 15 H 4.162324 4.297969 4.297969 5.393556 5.393557 16 C 3.621612 3.183750 2.214736 4.423150 5.026328 17 H 4.478961 4.182195 2.737985 4.486868 5.569671 18 C 4.304055 3.148152 2.609129 5.817164 6.100872 19 H 5.298833 3.958428 3.062690 6.569537 7.071856 20 C 2.527858 2.214735 3.183751 5.026327 4.423150 21 H 2.685352 2.737985 4.182196 5.569670 4.486868 22 C 3.812456 2.609128 3.148153 6.100871 5.817164 23 H 4.471182 3.062689 3.958430 7.071855 6.569537 11 12 13 14 15 11 O 0.000000 12 O 5.374345 0.000000 13 C 3.977841 3.977843 0.000000 14 H 3.771428 3.771431 1.095069 0.000000 15 H 4.836864 4.836866 1.097247 1.767697 0.000000 16 C 3.048904 4.635707 1.562454 2.249127 2.238989 17 H 2.772036 5.566028 2.282723 2.724814 2.693232 18 C 4.324835 5.092938 2.372523 3.383018 2.689803 19 H 4.751666 6.102310 3.342607 4.333784 3.501316 20 C 4.635706 3.048905 1.562455 2.249128 2.238989 21 H 5.566026 2.772038 2.282724 2.724814 2.693231 22 C 5.092938 4.324835 2.372524 3.383018 2.689803 23 H 6.102311 4.751665 3.342607 4.333784 3.501317 16 17 18 19 20 16 C 0.000000 17 H 1.094284 0.000000 18 C 1.531641 2.243638 0.000000 19 H 2.290544 2.610504 1.071173 0.000000 20 C 2.268919 3.321545 2.323762 3.381661 0.000000 21 H 3.321545 4.334754 3.296734 4.317274 1.094284 22 C 2.323762 3.296734 1.345992 2.195208 1.531641 23 H 3.381662 4.317275 2.195209 2.727750 2.290544 21 22 23 21 H 0.000000 22 C 2.243637 0.000000 23 H 2.610503 1.071173 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 -0.132462 -0.778780 -0.639440 2 6 0 -0.132463 0.778780 -0.639441 3 6 0 1.139241 1.482204 -0.212355 4 6 0 2.271649 0.665645 0.319385 5 6 0 2.271650 -0.665643 0.319385 6 6 0 1.139242 -1.482204 -0.212354 7 1 0 -0.390924 -1.152800 -1.659506 8 1 0 -0.390923 1.152798 -1.659508 9 1 0 3.109958 1.256041 0.705139 10 1 0 3.109959 -1.256039 0.705139 11 8 0 1.242543 2.687173 -0.294958 12 8 0 1.242545 -2.687172 -0.294959 13 6 0 -1.134831 0.000001 1.422719 14 1 0 -0.170848 0.000002 1.942251 15 1 0 -1.921419 0.000001 2.187723 16 6 0 -1.298094 1.134459 0.360829 17 1 0 -1.283351 2.167377 0.721828 18 6 0 -2.584466 0.672995 -0.330707 19 1 0 -3.300623 1.363873 -0.727216 20 6 0 -1.298093 -1.134460 0.360830 21 1 0 -1.283350 -2.167377 0.721832 22 6 0 -2.584466 -0.672997 -0.330706 23 1 0 -3.300622 -1.363877 -0.727214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1667790 0.9480262 0.6020447 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C11H10O2|EFR114|03-Nov-20 16|0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.160966,-0.778774,-0.628065|C,-0.160915,0.778786,-0. 628063|C,1.107622,1.482168,-0.191594|C,2.236045,0.66557,0.348495|C,2.2 36001,-0.665718,0.348493|C,1.107525,-1.48224,-0.191598|H,-0.411898,-1. 152784,-1.650013|H,-0.411821,1.152814,-1.650011|H,3.071501,1.255938,0. 740432|H,3.071419,-1.256142,0.740428|O,1.211572,2.687133,-0.27343|O,1. 211396,-2.687212,-0.273439|C,-1.178515,0.000038,1.426635|H,-0.218396,0 .000006,1.953273|H,-1.970732,0.000063,2.185807|C,-1.333892,1.134503,0. 363569|H,-1.321782,2.16742,0.724669|C,-2.615136,0.673082,-0.337451|H,- 3.328321,1.363984,-0.739238|C,-1.333966,-1.134416,0.363567|H,-1.321924 ,-2.167334,0.724666|C,-2.61518,-0.67291,-0.337452|H,-3.32841,-1.363766 ,-0.73924||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0307169|RMSD=4.180 e-009|RMSF=3.139e-005|Dipole=-0.4285929,0.0000153,0.2113941|PG=C01 [X( C11H10O2)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 16:23:50 2016.