Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65202/Gau-29086.inp -scrdir=/home/scan-user-1/run/65202/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29087. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2860339.cx1b/rwf ---------------------------------------------- # opt=(ts,modredundant) ram1 geom=connectivity ---------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- endo freeze d ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.98619 0.67056 1.46101 C 0.98289 -0.67391 1.45888 C 1.09774 -1.2978 0.1048 C 2.36086 -0.7649 -0.57363 C 2.36437 0.76149 -0.57166 C 1.10552 1.29798 0.10988 H 1.07186 -2.41221 0.13193 H 0.90378 -1.31273 2.34399 H 0.90986 1.30669 2.34836 H 3.25804 -1.15284 -0.02692 H 2.41253 -1.1518 -1.62314 H 3.26443 1.1438 -0.02556 H 2.41633 1.15087 -1.62027 H 1.0788 2.41179 0.13643 C -1.45784 1.14369 -0.19021 C -0.12443 0.76699 -0.78308 C -0.1245 -0.7678 -0.78132 C -1.45997 -1.14113 -0.18858 H -0.02296 1.19701 -1.80863 H -0.02812 -1.19753 -1.80822 O -2.20489 0.00207 0.12138 O -1.99855 2.212 0.04307 O -2.00275 -2.20833 0.04498 The following ModRedundant input section has been read: B 6 16 D B 3 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3445 estimate D2E/DX2 ! ! R2 R(1,6) 1.4945 estimate D2E/DX2 ! ! R3 R(1,9) 1.0945 estimate D2E/DX2 ! ! R4 R(2,3) 1.4953 estimate D2E/DX2 ! ! R5 R(2,8) 1.0944 estimate D2E/DX2 ! ! R6 R(3,4) 1.5296 estimate D2E/DX2 ! ! R7 R(3,7) 1.115 estimate D2E/DX2 ! ! R8 R(3,17) 1.6 calc D2E/DXDY, step= 0.0026 ! ! R9 R(4,5) 1.5264 estimate D2E/DX2 ! ! R10 R(4,10) 1.12 estimate D2E/DX2 ! ! R11 R(4,11) 1.1197 estimate D2E/DX2 ! ! R12 R(5,6) 1.5287 estimate D2E/DX2 ! ! R13 R(5,12) 1.12 estimate D2E/DX2 ! ! R14 R(5,13) 1.1198 estimate D2E/DX2 ! ! R15 R(6,14) 1.1145 estimate D2E/DX2 ! ! R16 R(6,16) 1.61 calc D2E/DXDY, step= 0.0026 ! ! R17 R(15,16) 1.5071 estimate D2E/DX2 ! ! R18 R(15,21) 1.3994 estimate D2E/DX2 ! ! R19 R(15,22) 1.2199 estimate D2E/DX2 ! ! R20 R(16,17) 1.5348 estimate D2E/DX2 ! ! R21 R(16,19) 1.1167 estimate D2E/DX2 ! ! R22 R(17,18) 1.508 estimate D2E/DX2 ! ! R23 R(17,20) 1.1174 estimate D2E/DX2 ! ! R24 R(18,21) 1.3993 estimate D2E/DX2 ! ! R25 R(18,23) 1.2199 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.7458 estimate D2E/DX2 ! ! A2 A(2,1,9) 125.6145 estimate D2E/DX2 ! ! A3 A(6,1,9) 119.6397 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.7378 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.6336 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.6286 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.6456 estimate D2E/DX2 ! ! A8 A(2,3,7) 113.1524 estimate D2E/DX2 ! ! A9 A(2,3,17) 107.7365 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.2188 estimate D2E/DX2 ! ! A11 A(4,3,17) 105.6504 estimate D2E/DX2 ! ! A12 A(7,3,17) 109.075 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.4697 estimate D2E/DX2 ! ! A14 A(3,4,10) 108.9243 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.4778 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.1156 estimate D2E/DX2 ! ! A17 A(5,4,11) 110.2814 estimate D2E/DX2 ! ! A18 A(10,4,11) 107.5103 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.4636 estimate D2E/DX2 ! ! A20 A(4,5,12) 110.1094 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.2813 estimate D2E/DX2 ! ! A22 A(6,5,12) 108.9394 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.4916 estimate D2E/DX2 ! ! A24 A(12,5,13) 107.4939 estimate D2E/DX2 ! ! A25 A(1,6,5) 108.7524 estimate D2E/DX2 ! ! A26 A(1,6,14) 113.3372 estimate D2E/DX2 ! ! A27 A(1,6,16) 107.5762 estimate D2E/DX2 ! ! A28 A(5,6,14) 112.4017 estimate D2E/DX2 ! ! A29 A(5,6,16) 105.4305 estimate D2E/DX2 ! ! A30 A(14,6,16) 108.9359 estimate D2E/DX2 ! ! A31 A(16,15,21) 110.8536 estimate D2E/DX2 ! ! A32 A(16,15,22) 133.3372 estimate D2E/DX2 ! ! A33 A(21,15,22) 115.799 estimate D2E/DX2 ! ! A34 A(6,16,15) 112.0416 estimate D2E/DX2 ! ! A35 A(6,16,17) 109.2207 estimate D2E/DX2 ! ! A36 A(6,16,19) 108.2368 estimate D2E/DX2 ! ! A37 A(15,16,17) 104.4456 estimate D2E/DX2 ! ! A38 A(15,16,19) 110.2074 estimate D2E/DX2 ! ! A39 A(17,16,19) 112.7149 estimate D2E/DX2 ! ! A40 A(3,17,16) 109.3811 estimate D2E/DX2 ! ! A41 A(3,17,18) 112.1354 estimate D2E/DX2 ! ! A42 A(3,17,20) 108.4034 estimate D2E/DX2 ! ! A43 A(16,17,18) 104.3624 estimate D2E/DX2 ! ! A44 A(16,17,20) 112.553 estimate D2E/DX2 ! ! A45 A(18,17,20) 110.0235 estimate D2E/DX2 ! ! A46 A(17,18,21) 110.8702 estimate D2E/DX2 ! ! A47 A(17,18,23) 133.304 estimate D2E/DX2 ! ! A48 A(21,18,23) 115.8153 estimate D2E/DX2 ! ! A49 A(15,21,18) 109.4496 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0624 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9774 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 179.8937 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -0.0213 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -55.7346 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 178.477 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 57.9865 estimate D2E/DX2 ! ! D8 D(9,1,6,5) 124.3065 estimate D2E/DX2 ! ! D9 D(9,1,6,14) -1.482 estimate D2E/DX2 ! ! D10 D(9,1,6,16) -121.9724 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 55.8167 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -178.8497 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -58.1899 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -124.2629 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 1.0708 estimate D2E/DX2 ! ! D16 D(8,2,3,17) 121.7305 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -53.3386 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 67.7291 estimate D2E/DX2 ! ! D19 D(2,3,4,11) -174.9717 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -179.2173 estimate D2E/DX2 ! ! D21 D(7,3,4,10) -58.1496 estimate D2E/DX2 ! ! D22 D(7,3,4,11) 59.1496 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 62.029 estimate D2E/DX2 ! ! D24 D(17,3,4,10) -176.9033 estimate D2E/DX2 ! ! D25 D(17,3,4,11) -59.6041 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 54.85 estimate D2E/DX2 ! ! D27 D(2,3,17,18) -60.4258 estimate D2E/DX2 ! ! D28 D(2,3,17,20) 177.9115 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -61.139 estimate D2E/DX2 ! ! D30 D(4,3,17,18) -176.4148 estimate D2E/DX2 ! ! D31 D(4,3,17,20) 61.9225 estimate D2E/DX2 ! ! D32 D(7,3,17,16) 178.0376 estimate D2E/DX2 ! ! D33 D(7,3,17,18) 62.7618 estimate D2E/DX2 ! ! D34 D(7,3,17,20) -58.9009 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.0952 estimate D2E/DX2 ! ! D36 D(3,4,5,12) 120.4628 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -121.075 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.2616 estimate D2E/DX2 ! ! D39 D(10,4,5,12) 0.1061 estimate D2E/DX2 ! ! D40 D(10,4,5,13) 118.5683 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 121.2521 estimate D2E/DX2 ! ! D42 D(11,4,5,12) -118.3802 estimate D2E/DX2 ! ! D43 D(11,4,5,13) 0.082 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 53.2155 estimate D2E/DX2 ! ! D45 D(4,5,6,14) 179.5459 estimate D2E/DX2 ! ! D46 D(4,5,6,16) -61.9058 estimate D2E/DX2 ! ! D47 D(12,5,6,1) -67.8504 estimate D2E/DX2 ! ! D48 D(12,5,6,14) 58.48 estimate D2E/DX2 ! ! D49 D(12,5,6,16) 177.0283 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 174.8535 estimate D2E/DX2 ! ! D51 D(13,5,6,14) -58.8161 estimate D2E/DX2 ! ! D52 D(13,5,6,16) 59.7322 estimate D2E/DX2 ! ! D53 D(1,6,16,15) 60.5331 estimate D2E/DX2 ! ! D54 D(1,6,16,17) -54.6919 estimate D2E/DX2 ! ! D55 D(1,6,16,19) -177.7469 estimate D2E/DX2 ! ! D56 D(5,6,16,15) 176.4626 estimate D2E/DX2 ! ! D57 D(5,6,16,17) 61.2376 estimate D2E/DX2 ! ! D58 D(5,6,16,19) -61.8174 estimate D2E/DX2 ! ! D59 D(14,6,16,15) -62.696 estimate D2E/DX2 ! ! D60 D(14,6,16,17) -177.921 estimate D2E/DX2 ! ! D61 D(14,6,16,19) 59.0239 estimate D2E/DX2 ! ! D62 D(21,15,16,6) -118.9871 estimate D2E/DX2 ! ! D63 D(21,15,16,17) -0.8841 estimate D2E/DX2 ! ! D64 D(21,15,16,19) 120.4297 estimate D2E/DX2 ! ! D65 D(22,15,16,6) 62.2575 estimate D2E/DX2 ! ! D66 D(22,15,16,17) -179.6395 estimate D2E/DX2 ! ! D67 D(22,15,16,19) -58.3257 estimate D2E/DX2 ! ! D68 D(16,15,21,18) 1.4079 estimate D2E/DX2 ! ! D69 D(22,15,21,18) -179.5975 estimate D2E/DX2 ! ! D70 D(6,16,17,3) -0.0763 estimate D2E/DX2 ! ! D71 D(6,16,17,18) 120.0823 estimate D2E/DX2 ! ! D72 D(6,16,17,20) -120.6389 estimate D2E/DX2 ! ! D73 D(15,16,17,3) -120.0909 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.0677 estimate D2E/DX2 ! ! D75 D(15,16,17,20) 119.3465 estimate D2E/DX2 ! ! D76 D(19,16,17,3) 120.2706 estimate D2E/DX2 ! ! D77 D(19,16,17,18) -119.5708 estimate D2E/DX2 ! ! D78 D(19,16,17,20) -0.292 estimate D2E/DX2 ! ! D79 D(3,17,18,21) 119.0591 estimate D2E/DX2 ! ! D80 D(3,17,18,23) -62.2016 estimate D2E/DX2 ! ! D81 D(16,17,18,21) 0.7668 estimate D2E/DX2 ! ! D82 D(16,17,18,23) 179.5061 estimate D2E/DX2 ! ! D83 D(20,17,18,21) -120.2106 estimate D2E/DX2 ! ! D84 D(20,17,18,23) 58.5287 estimate D2E/DX2 ! ! D85 D(17,18,21,15) -1.3609 estimate D2E/DX2 ! ! D86 D(23,18,21,15) 179.6582 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986194 0.670558 1.461010 2 6 0 0.982892 -0.673915 1.458885 3 6 0 1.097743 -1.297796 0.104804 4 6 0 2.360861 -0.764899 -0.573633 5 6 0 2.364372 0.761494 -0.571664 6 6 0 1.105519 1.297979 0.109883 7 1 0 1.071864 -2.412215 0.131929 8 1 0 0.903780 -1.312732 2.343991 9 1 0 0.909862 1.306689 2.348358 10 1 0 3.258035 -1.152842 -0.026920 11 1 0 2.412533 -1.151805 -1.623138 12 1 0 3.264426 1.143804 -0.025564 13 1 0 2.416331 1.150874 -1.620270 14 1 0 1.078795 2.411792 0.136425 15 6 0 -1.457839 1.143687 -0.190210 16 6 0 -0.124434 0.766986 -0.783076 17 6 0 -0.124502 -0.767796 -0.781320 18 6 0 -1.459973 -1.141135 -0.188582 19 1 0 -0.022964 1.197010 -1.808627 20 1 0 -0.028123 -1.197525 -1.808225 21 8 0 -2.204889 0.002073 0.121383 22 8 0 -1.998553 2.212003 0.043066 23 8 0 -2.002750 -2.208328 0.044983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344478 0.000000 3 C 2.392938 1.495310 0.000000 4 C 2.844296 2.457276 1.529614 0.000000 5 C 2.457521 2.844647 2.510504 1.526398 0.000000 6 C 1.494470 2.392323 2.595791 2.509690 1.528736 7 H 3.358167 2.188701 1.115049 2.207482 3.498292 8 H 2.172530 1.094422 2.247621 3.306922 3.864814 9 H 1.094475 2.172393 3.442699 3.864571 3.307471 10 H 3.271084 2.759215 2.169153 1.119963 2.181757 11 H 3.855830 3.430906 2.176183 1.119744 2.183719 12 H 2.761197 3.273085 3.266943 2.181733 1.120038 13 H 3.430784 3.855618 3.272695 2.183738 1.119772 14 H 2.189748 3.358524 3.709771 3.498463 2.208525 15 C 2.987252 3.461265 3.546671 4.286278 3.860165 16 C 2.505736 2.885958 2.558392 2.926982 2.497775 17 C 2.886269 2.500730 1.600000 2.494027 2.928681 18 C 3.462241 2.983291 2.579250 3.858573 4.288631 19 H 3.462091 3.897273 3.337852 3.325194 2.723806 20 H 3.899547 3.459816 2.222006 2.723715 3.330296 21 O 3.524838 3.522473 3.549269 4.681598 4.683501 22 O 3.646277 4.384299 4.680764 5.314767 4.638641 23 O 4.384849 3.642471 3.231982 4.637593 5.317128 6 7 8 9 10 6 C 0.000000 7 H 3.710411 0.000000 8 H 3.442055 2.475951 0.000000 9 H 2.247026 4.332326 2.619432 0.000000 10 H 3.264746 2.527963 3.345041 4.147910 0.000000 11 H 3.273085 2.542890 4.247393 4.906628 1.806319 12 H 2.168639 4.180598 4.149940 3.347538 2.296655 13 H 2.175614 4.192063 4.906376 4.247792 2.924779 14 H 1.114450 4.824014 4.333135 2.478394 4.181194 15 C 2.585472 4.375798 4.246576 3.475184 5.247874 16 C 1.610004 3.517908 3.893712 3.341695 3.962147 17 C 2.564102 2.229222 3.334949 3.894647 3.486967 18 C 3.552478 2.851065 3.468530 4.247825 4.720791 19 H 2.228082 4.241569 4.939827 4.261774 4.411489 20 H 3.345418 2.539614 4.257066 4.942478 3.738165 21 O 3.555039 4.070136 4.041351 4.045134 5.585639 22 O 3.236537 5.551464 5.112881 3.820058 6.241699 23 O 4.686121 3.082593 3.812538 5.113139 5.366105 11 12 13 14 15 11 H 0.000000 12 H 2.923660 0.000000 13 H 2.302683 1.806213 0.000000 14 H 4.192153 2.531999 2.542616 0.000000 15 C 4.722536 4.725135 4.129687 2.854697 0.000000 16 C 3.289934 3.492877 2.702545 2.235762 1.507104 17 C 2.700494 3.963611 3.292561 3.521358 2.404364 18 C 4.129693 5.250473 4.725332 4.378843 2.284823 19 H 3.388654 3.740198 2.446991 2.544169 2.163558 20 H 2.448091 4.415947 3.394946 4.246658 3.184860 21 O 5.069060 5.589146 5.070382 4.073028 1.399449 22 O 5.792160 5.370727 4.835688 3.085240 1.219872 23 O 4.836692 6.243790 5.795306 5.554259 3.404152 16 17 18 19 20 16 C 0.000000 17 C 1.534782 0.000000 18 C 2.403749 1.508046 0.000000 19 H 1.116679 2.219489 3.186920 0.000000 20 H 2.217997 1.117359 2.162549 2.394540 0.000000 21 O 2.394041 2.394907 1.399251 3.148589 3.146543 22 O 2.506573 3.615367 3.404007 2.891700 4.351408 23 O 3.614726 2.507135 1.219861 4.353361 2.890545 21 22 23 21 O 0.000000 22 O 2.220923 0.000000 23 O 2.220939 4.420334 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 0.986194 0.670558 1.461010 2 6 0 0.982892 -0.673915 1.458885 3 6 0 1.097743 -1.297796 0.104804 4 6 0 2.360861 -0.764899 -0.573633 5 6 0 2.364372 0.761494 -0.571664 6 6 0 1.105519 1.297979 0.109883 7 1 0 1.071864 -2.412215 0.131929 8 1 0 0.903780 -1.312732 2.343991 9 1 0 0.909862 1.306689 2.348358 10 1 0 3.258035 -1.152842 -0.026920 11 1 0 2.412533 -1.151805 -1.623138 12 1 0 3.264426 1.143804 -0.025564 13 1 0 2.416331 1.150874 -1.620270 14 1 0 1.078795 2.411792 0.136425 15 6 0 -1.457839 1.143687 -0.190210 16 6 0 -0.124434 0.766985 -0.783076 17 6 0 -0.124502 -0.767796 -0.781320 18 6 0 -1.459973 -1.141135 -0.188582 19 1 0 -0.022964 1.197010 -1.808627 20 1 0 -0.028123 -1.197525 -1.808225 21 8 0 -2.204889 0.002073 0.121383 22 8 0 -1.998553 2.212003 0.043065 23 8 0 -2.002750 -2.208328 0.044983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3008651 0.8748763 0.6564060 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1642951940 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155252479844 A.U. after 15 cycles Convg = 0.3231D-08 -V/T = 0.9967 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58097 -1.47922 -1.45007 -1.37104 -1.21509 Alpha occ. eigenvalues -- -1.19984 -1.18202 -0.97679 -0.89480 -0.85828 Alpha occ. eigenvalues -- -0.85026 -0.79995 -0.68964 -0.67945 -0.66395 Alpha occ. eigenvalues -- -0.64884 -0.62847 -0.60187 -0.58444 -0.56315 Alpha occ. eigenvalues -- -0.55673 -0.54700 -0.53344 -0.51642 -0.51248 Alpha occ. eigenvalues -- -0.50598 -0.47834 -0.45995 -0.45703 -0.44427 Alpha occ. eigenvalues -- -0.42844 -0.42427 -0.41931 -0.38672 Alpha virt. eigenvalues -- 0.01047 0.01812 0.03537 0.05869 0.08072 Alpha virt. eigenvalues -- 0.09011 0.09543 0.09764 0.11534 0.11690 Alpha virt. eigenvalues -- 0.12214 0.12438 0.12615 0.12802 0.13447 Alpha virt. eigenvalues -- 0.13799 0.14473 0.14703 0.15524 0.15682 Alpha virt. eigenvalues -- 0.15978 0.16301 0.16542 0.18187 0.19061 Alpha virt. eigenvalues -- 0.19483 0.22275 0.22682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166597 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166307 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.059437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155956 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156153 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058155 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.876630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849333 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849366 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902952 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912631 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902934 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.912567 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876457 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.691666 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148840 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.146605 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692079 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857964 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858233 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.247351 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255885 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255904 Mulliken atomic charges: 1 1 C -0.166597 2 C -0.166307 3 C -0.059437 4 C -0.155956 5 C -0.156153 6 C -0.058155 7 H 0.123370 8 H 0.150667 9 H 0.150634 10 H 0.097048 11 H 0.087369 12 H 0.097066 13 H 0.087433 14 H 0.123543 15 C 0.308334 16 C -0.148840 17 C -0.146605 18 C 0.307921 19 H 0.142036 20 H 0.141767 21 O -0.247351 22 O -0.255885 23 O -0.255904 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015962 2 C -0.015640 3 C 0.063933 4 C 0.028461 5 C 0.028346 6 C 0.065388 15 C 0.308334 16 C -0.006804 17 C -0.004838 18 C 0.307921 21 O -0.247351 22 O -0.255885 23 O -0.255904 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3592 Y= -0.0036 Z= -1.7838 Tot= 5.6482 N-N= 4.721642951940D+02 E-N=-8.461523496351D+02 KE=-4.730973817717D+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 -0.000005164 -0.000009836 -0.000005755 2 6 -0.000006118 0.000003416 -0.000011349 3 6 -0.024950510 0.010836070 -0.018102431 4 6 -0.000010223 -0.000003496 0.000013258 5 6 0.000016241 0.000004239 0.000002139 6 6 -0.027947748 -0.012069863 -0.020272172 7 1 -0.000013396 -0.000001308 -0.000015484 8 1 0.000009519 0.000001112 0.000001157 9 1 0.000014590 -0.000000167 0.000000330 10 1 0.000001035 0.000001608 0.000002630 11 1 0.000004182 -0.000000143 0.000003430 12 1 -0.000000765 -0.000003924 -0.000001725 13 1 -0.000003587 0.000000498 -0.000003891 14 1 -0.000017054 -0.000000550 -0.000012620 15 6 -0.000002121 0.000004448 0.000001408 16 6 0.027951164 0.012031742 0.020299121 17 6 0.024964286 -0.010790203 0.018109699 18 6 -0.000004363 -0.000011969 -0.000009540 19 1 -0.000002321 0.000013123 -0.000007482 20 1 0.000000381 -0.000012387 0.000016662 21 8 -0.000000736 0.000002322 -0.000011700 22 8 0.000000967 0.000001877 0.000000854 23 8 0.000001739 0.000003391 0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.027951164 RMS 0.008350179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034910212 RMS 0.003810972 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00057980 RMS(Int)= 0.00015100 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985865 0.670692 1.460934 2 6 0 0.982165 -0.673710 1.458489 3 6 0 1.096845 -1.297383 0.104256 4 6 0 2.360257 -0.764751 -0.573915 5 6 0 2.364291 0.761577 -0.571723 6 6 0 1.105616 1.298102 0.109946 7 1 0 1.070653 -2.411799 0.131207 8 1 0 0.902797 -1.312693 2.343452 9 1 0 0.909529 1.306719 2.348356 10 1 0 3.257294 -1.153010 -0.027201 11 1 0 2.411856 -1.151566 -1.623457 12 1 0 3.264392 1.143710 -0.025577 13 1 0 2.416386 1.150994 -1.620308 14 1 0 1.079087 2.411918 0.136586 15 6 0 -1.457454 1.143519 -0.190145 16 6 0 -0.123981 0.766947 -0.782872 17 6 0 -0.123530 -0.767972 -0.780720 18 6 0 -1.459039 -1.141325 -0.188007 19 1 0 -0.022560 1.196790 -1.808504 20 1 0 -0.026967 -1.197822 -1.807557 21 8 0 -2.204223 0.001805 0.121670 22 8 0 -1.998400 2.211769 0.042896 23 8 0 -2.001698 -2.208552 0.045682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344409 0.000000 3 C 2.392949 1.495348 0.000000 4 C 2.844303 2.457253 1.529648 0.000000 5 C 2.457644 2.844658 2.510514 1.526334 0.000000 6 C 1.494374 2.392039 2.595506 2.509413 1.528658 7 H 3.358141 2.188712 1.115049 2.207497 3.498274 8 H 2.172453 1.094422 2.247640 3.306881 3.864816 9 H 1.094475 2.172381 3.442734 3.864617 3.307624 10 H 3.271058 2.759205 2.169254 1.119963 2.181652 11 H 3.855845 3.430853 2.176123 1.119744 2.183695 12 H 2.761367 3.273229 3.267117 2.181824 1.120038 13 H 3.430909 3.855584 3.272592 2.183613 1.119772 14 H 2.189625 3.358261 3.709484 3.498204 2.208411 15 C 2.986543 3.460066 3.545295 4.285288 3.859691 16 C 2.505133 2.884917 2.557121 2.925952 2.497220 17 C 2.885398 2.499100 1.597740 2.492384 2.927875 18 C 3.461209 2.981457 2.577269 3.857170 4.287905 19 H 3.461636 3.896342 3.336557 3.324104 2.723250 20 H 3.898744 3.458337 2.219886 2.721813 3.329361 21 O 3.523876 3.520862 3.547568 4.680377 4.682880 22 O 3.645764 4.383339 4.679578 5.313946 4.638306 23 O 4.383892 3.640769 3.230267 4.636282 5.316456 6 7 8 9 10 6 C 0.000000 7 H 3.710126 0.000000 8 H 3.441792 2.475931 0.000000 9 H 2.246999 4.332330 2.619425 0.000000 10 H 3.264426 2.528051 3.345018 4.147956 0.000000 11 H 3.272892 2.542805 4.247304 4.906674 1.806323 12 H 2.168529 4.180755 4.150101 3.347762 2.296732 13 H 2.175670 4.191932 4.906332 4.247960 2.924646 14 H 1.114450 4.823727 4.332904 2.478334 4.180924 15 C 2.585204 4.374343 4.245336 3.474656 5.246851 16 C 1.609707 3.516690 3.892695 3.341270 3.961097 17 C 2.563737 2.227072 3.333244 3.893927 3.485113 18 C 3.552047 2.848744 3.466399 4.246901 4.719088 19 H 2.227890 4.240224 4.938879 4.261497 4.410447 20 H 3.345026 2.537186 4.255412 4.941798 3.736047 21 O 3.554652 4.068216 4.039529 4.044302 5.584257 22 O 3.236386 5.550158 5.111882 3.819727 6.240911 23 O 4.685739 3.080253 3.810301 5.112208 5.364370 11 12 13 14 15 11 H 0.000000 12 H 2.923753 0.000000 13 H 2.302567 1.806194 0.000000 14 H 4.191950 2.531839 2.542632 0.000000 15 C 4.721584 4.724713 4.129414 2.854756 0.000000 16 C 3.289034 3.492351 2.702269 2.235778 1.507078 17 C 2.699173 3.962674 3.292190 3.521283 2.404564 18 C 4.128493 5.249626 4.724949 4.378696 2.284845 19 H 3.387536 3.739746 2.446625 2.544315 2.163526 20 H 2.446200 4.414892 3.394404 4.246560 3.184994 21 O 5.067930 5.588504 5.070025 4.072958 1.399429 22 O 5.791297 5.370514 4.835476 3.085412 1.219872 23 O 4.835566 6.242951 5.794958 5.554119 3.404144 16 17 18 19 20 16 C 0.000000 17 C 1.534920 0.000000 18 C 2.403695 1.508074 0.000000 19 H 1.116679 2.219645 3.186890 0.000000 20 H 2.218041 1.117359 2.162629 2.394616 0.000000 21 O 2.393960 2.395025 1.399266 3.148526 3.146659 22 O 2.506562 3.615568 3.404037 2.891679 4.351555 23 O 3.614680 2.507135 1.219861 4.353314 2.890611 21 22 23 21 O 0.000000 22 O 2.220925 0.000000 23 O 2.220916 4.420323 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 0.985455 0.670424 1.461175 2 6 0 0.981494 -0.673977 1.458636 3 6 0 1.096415 -1.297578 0.104391 4 6 0 2.360111 -0.765145 -0.573406 5 6 0 2.364441 0.761182 -0.571107 6 6 0 1.105689 1.297905 0.110263 7 1 0 1.069998 -2.411990 0.131257 8 1 0 0.901765 -1.313006 2.343533 9 1 0 0.909006 1.306404 2.348621 10 1 0 3.256926 -1.153617 -0.026479 11 1 0 2.411916 -1.151897 -1.622961 12 1 0 3.264472 1.143102 -0.024694 13 1 0 2.416893 1.150662 -1.619651 14 1 0 1.079370 2.411724 0.136974 15 6 0 -1.457331 1.143841 -0.190524 16 6 0 -0.123772 0.767051 -0.782920 17 6 0 -0.123621 -0.767868 -0.780874 18 6 0 -1.459361 -1.141002 -0.188544 19 1 0 -0.021993 1.196945 -1.808495 20 1 0 -0.026868 -1.197666 -1.807716 21 8 0 -2.204405 0.002251 0.121012 22 8 0 -1.998131 2.212180 0.042447 23 8 0 -2.002290 -2.208140 0.044926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010075 0.8753318 0.6566439 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2111958241 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155409992281 A.U. after 10 cycles Convg = 0.3940D-08 -V/T = 0.9967 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 0.000040603 0.000034201 0.000079040 2 6 0.000052609 -0.000106894 0.000167876 3 6 -0.024344696 0.010587589 -0.017684292 4 6 0.000176526 -0.000062396 0.000028586 5 6 0.000085773 0.000016225 0.000013253 6 6 -0.027922079 -0.011930403 -0.020294300 7 1 0.000070094 -0.000082349 0.000047659 8 1 0.000010602 -0.000004661 0.000002575 9 1 0.000019270 -0.000001602 0.000001735 10 1 -0.000002339 -0.000005980 0.000002708 11 1 0.000016699 0.000000030 -0.000002700 12 1 0.000009997 -0.000019030 -0.000004547 13 1 -0.000010161 0.000015718 -0.000002114 14 1 -0.000029052 0.000009573 -0.000021520 15 6 -0.000013731 -0.000011613 -0.000006859 16 6 0.027840188 0.012084426 0.020185563 17 6 0.024245049 -0.010503889 0.017639084 18 6 -0.000154297 -0.000001965 -0.000041201 19 1 -0.000011330 0.000002727 -0.000017488 20 1 -0.000085318 0.000003604 -0.000088042 21 8 -0.000002365 -0.000024338 -0.000011438 22 8 0.000001311 -0.000000119 -0.000000968 23 8 0.000006644 0.000001144 0.000007389 ------------------------------------------------------------------- Cartesian Forces: Max 0.027922079 RMS 0.008243876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034611558 RMS 0.003737732 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00057996 RMS(Int)= 0.00015105 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985465 0.670355 1.460614 2 6 0 0.982563 -0.674048 1.458809 3 6 0 1.097840 -1.297919 0.104867 4 6 0 2.360780 -0.764983 -0.573693 5 6 0 2.363769 0.761347 -0.571947 6 6 0 1.104620 1.297568 0.109334 7 1 0 1.072155 -2.412340 0.132090 8 1 0 0.903447 -1.312761 2.343990 9 1 0 0.908877 1.306655 2.347819 10 1 0 3.258002 -1.152750 -0.026935 11 1 0 2.412588 -1.151926 -1.623177 12 1 0 3.263687 1.143975 -0.025845 13 1 0 2.415653 1.150637 -1.620590 14 1 0 1.077583 2.411379 0.135702 15 6 0 -1.456905 1.143875 -0.189634 16 6 0 -0.123462 0.767159 -0.782475 17 6 0 -0.124049 -0.767759 -0.781116 18 6 0 -1.459588 -1.140969 -0.188517 19 1 0 -0.021807 1.197304 -1.807958 20 1 0 -0.027719 -1.197307 -1.808102 21 8 0 -2.204222 0.002339 0.121670 22 8 0 -1.997500 2.212225 0.043766 23 8 0 -2.002597 -2.208095 0.044813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344408 0.000000 3 C 2.392652 1.495213 0.000000 4 C 2.844308 2.457400 1.529536 0.000000 5 C 2.457500 2.844655 2.510225 1.526333 0.000000 6 C 1.494507 2.392332 2.595500 2.509697 1.528769 7 H 3.357902 2.188578 1.115049 2.207367 3.498031 8 H 2.172517 1.094422 2.247594 3.307076 3.864861 9 H 1.094475 2.172315 3.442433 3.864574 3.307432 10 H 3.271229 2.759387 2.169043 1.119963 2.181847 11 H 3.855796 3.431032 2.176239 1.119744 2.183594 12 H 2.761189 3.273061 3.266623 2.181628 1.120038 13 H 3.430732 3.855635 3.272501 2.183713 1.119772 14 H 2.189758 3.358497 3.709481 3.498443 2.208539 15 C 2.985417 3.460233 3.546240 4.285552 3.858762 16 C 2.504105 2.885086 2.558028 2.926176 2.496131 17 C 2.885230 2.500127 1.599703 2.493472 2.927653 18 C 3.461042 2.982582 2.578982 3.858099 4.287642 19 H 3.460612 3.896470 3.337461 3.324259 2.721902 20 H 3.898616 3.459360 2.221814 2.723159 3.329206 21 O 3.523226 3.521511 3.548883 4.680978 4.682279 22 O 3.644571 4.383342 4.680382 5.314096 4.637328 23 O 4.383890 3.641959 3.231832 4.637260 5.316308 6 7 8 9 10 6 C 0.000000 7 H 3.710121 0.000000 8 H 3.442089 2.475892 0.000000 9 H 2.247045 4.332095 2.619425 0.000000 10 H 3.264917 2.527803 3.345268 4.148074 0.000000 11 H 3.272980 2.542905 4.247563 4.906586 1.806299 12 H 2.168740 4.180327 4.149988 3.347517 2.296732 13 H 2.175554 4.191859 4.906423 4.247703 2.924872 14 H 1.114450 4.823724 4.333137 2.478374 4.181350 15 C 2.583489 4.375651 4.245653 3.473052 5.247029 16 C 1.607745 3.517833 3.892993 3.339988 3.961211 17 C 2.562832 2.229236 3.334525 3.893632 3.486442 18 C 3.551104 2.851122 3.468001 4.246586 4.720371 19 H 2.225960 4.241470 4.939148 4.260119 4.410436 20 H 3.344122 2.539758 4.256790 4.941530 3.737714 21 O 3.553338 4.070066 4.040519 4.043312 5.584999 22 O 3.234817 5.551323 5.111951 3.817819 6.240862 23 O 4.684937 3.082764 3.812207 5.112141 5.365893 11 12 13 14 15 11 H 0.000000 12 H 2.923526 0.000000 13 H 2.302567 1.806216 0.000000 14 H 4.192021 2.532086 2.542531 0.000000 15 C 4.722153 4.723432 4.128485 2.852374 0.000000 16 C 3.289562 3.491025 2.701221 2.233610 1.507132 17 C 2.700218 3.962564 3.291663 3.520141 2.404309 18 C 4.129420 5.249452 4.724381 4.377388 2.284846 19 H 3.388112 3.738080 2.445096 2.541741 2.163639 20 H 2.447724 4.414906 3.393828 4.245312 3.184830 21 O 5.068704 5.587765 5.069251 4.071107 1.399464 22 O 5.791812 5.368993 4.834560 3.082896 1.219872 23 O 4.836481 6.243005 5.794444 5.552955 3.404181 16 17 18 19 20 16 C 0.000000 17 C 1.534920 0.000000 18 C 2.403949 1.508019 0.000000 19 H 1.116679 2.219534 3.187055 0.000000 20 H 2.218153 1.117359 2.162516 2.394618 0.000000 21 O 2.394158 2.394827 1.399232 3.148705 3.146480 22 O 2.506573 3.615322 3.403999 2.891766 4.351363 23 O 3.614927 2.507124 1.219861 4.353508 2.890524 21 22 23 21 O 0.000000 22 O 2.220900 0.000000 23 O 2.220941 4.420323 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 0.984795 0.670622 1.460762 2 6 0 0.982150 -0.673782 1.459051 3 6 0 1.097911 -1.297727 0.105185 4 6 0 2.360930 -0.764596 -0.573074 5 6 0 2.363626 0.761734 -0.571436 6 6 0 1.104192 1.297762 0.109470 7 1 0 1.072432 -2.412151 0.132479 8 1 0 0.902919 -1.312448 2.344256 9 1 0 0.907847 1.306970 2.347902 10 1 0 3.258080 -1.152153 -0.026048 11 1 0 2.413094 -1.151604 -1.622518 12 1 0 3.263324 1.144573 -0.025119 13 1 0 2.415717 1.150960 -1.620092 14 1 0 1.076935 2.411569 0.135751 15 6 0 -1.457223 1.143557 -0.190174 16 6 0 -0.123549 0.767055 -0.782631 17 6 0 -0.123842 -0.767864 -0.781163 18 6 0 -1.459469 -1.141287 -0.188897 19 1 0 -0.021702 1.197146 -1.808117 20 1 0 -0.027155 -1.197465 -1.808093 21 8 0 -2.204405 0.001900 0.121010 22 8 0 -1.998085 2.211820 0.043006 23 8 0 -2.002336 -2.208501 0.044364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010070 0.8753326 0.6566440 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2111340807 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899367. SCF Done: E(RAM1) = -0.155424578921 A.U. after 10 cycles Convg = 0.3070D-08 -V/T = 0.9967 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 0.000052949 0.000101347 0.000171722 2 6 0.000040038 -0.000042023 0.000074347 3 6 -0.024918798 0.010692581 -0.018120249 4 6 0.000059979 -0.000016150 0.000024506 5 6 0.000201350 0.000063254 0.000017870 6 6 -0.027395038 -0.011844244 -0.019891277 7 1 -0.000025460 -0.000011552 -0.000024391 8 1 0.000014223 0.000002462 0.000002512 9 1 0.000015814 0.000005619 0.000001802 10 1 0.000011868 0.000016635 -0.000000117 11 1 -0.000002461 -0.000015390 0.000005135 12 1 -0.000004064 0.000003644 -0.000001663 13 1 0.000008912 0.000000338 -0.000010014 14 1 0.000065806 0.000079077 0.000050078 15 6 -0.000149032 -0.000005109 -0.000029644 16 6 0.027283266 0.011769060 0.019865793 17 6 0.024847144 -0.010837630 0.017991424 18 6 -0.000016288 0.000004022 -0.000017946 19 1 -0.000087337 -0.000002682 -0.000111068 20 1 -0.000008740 -0.000001940 0.000006555 21 8 -0.000002229 0.000029286 -0.000011650 22 8 0.000005981 0.000003870 0.000004651 23 8 0.000002116 0.000005525 0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.027395038 RMS 0.008241186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033927688 RMS 0.003736473 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00440 0.00651 0.00811 0.00854 0.01230 Eigenvalues --- 0.01370 0.01797 0.02013 0.02052 0.02824 Eigenvalues --- 0.03145 0.03709 0.03967 0.04068 0.04342 Eigenvalues --- 0.04910 0.04956 0.05033 0.05046 0.05303 Eigenvalues --- 0.05348 0.06435 0.07386 0.07568 0.07968 Eigenvalues --- 0.07973 0.08206 0.08730 0.09533 0.10680 Eigenvalues --- 0.11979 0.15991 0.16000 0.16222 0.18644 Eigenvalues --- 0.19752 0.20559 0.22896 0.24995 0.24996 Eigenvalues --- 0.25150 0.27298 0.27674 0.29501 0.30010 Eigenvalues --- 0.30339 0.31560 0.31567 0.31570 0.31588 Eigenvalues --- 0.31592 0.31875 0.31975 0.32094 0.32459 Eigenvalues --- 0.34301 0.34307 0.38288 0.42176 0.44473 Eigenvalues --- 0.50563 0.95440 0.95445 Eigenvectors required to have negative eigenvalues: D78 D75 D77 D72 D76 1 0.17477 0.17237 0.17220 0.17075 0.17072 D74 D73 D71 D70 D39 1 0.16980 0.16832 0.16819 0.16671 0.15051 RFO step: Lambda0=4.404207421D-03 Lambda=-1.11291955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.016 Iteration 1 RMS(Cart)= 0.18547668 RMS(Int)= 0.10075525 Iteration 2 RMS(Cart)= 0.13177189 RMS(Int)= 0.01715063 Iteration 3 RMS(Cart)= 0.01292769 RMS(Int)= 0.01296509 Iteration 4 RMS(Cart)= 0.00017841 RMS(Int)= 0.01296429 Iteration 5 RMS(Cart)= 0.00000332 RMS(Int)= 0.01296429 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01296429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54070 -0.00185 0.00000 0.00010 0.00367 2.54437 R2 2.82414 -0.00068 0.00000 -0.00494 -0.00327 2.82087 R3 2.06826 0.00000 0.00000 0.00000 0.00000 2.06825 R4 2.82573 -0.00088 0.00000 0.00555 0.00708 2.83281 R5 2.06816 0.00000 0.00000 0.00001 0.00001 2.06817 R6 2.89055 -0.00068 0.00000 -0.01319 -0.01017 2.88038 R7 2.10714 0.00000 0.00000 0.00026 0.00026 2.10739 R8 3.02356 -0.03202 0.00000 -0.00440 -0.00926 3.01430 R9 2.88447 -0.00170 0.00000 -0.00004 0.00868 2.89315 R10 2.11642 0.00000 0.00000 0.00000 0.00000 2.11642 R11 2.11601 0.00000 0.00000 0.00002 0.00002 2.11603 R12 2.88889 -0.00051 0.00000 0.01361 0.01715 2.90604 R13 2.11656 0.00000 0.00000 0.00001 0.00001 2.11657 R14 2.11606 0.00000 0.00000 0.00001 0.00001 2.11607 R15 2.10601 0.00000 0.00000 -0.00004 -0.00004 2.10596 R16 3.04247 -0.03491 0.00000 0.00117 -0.00269 3.03978 R17 2.84801 0.00006 0.00000 0.00138 -0.00748 2.84054 R18 2.64457 -0.00003 0.00000 0.00066 0.02170 2.66627 R19 2.30522 0.00000 0.00000 0.00000 0.00000 2.30522 R20 2.90032 0.00358 0.00000 0.00036 -0.04067 2.85965 R21 2.11022 0.00001 0.00000 -0.00006 -0.00006 2.11015 R22 2.84979 -0.00002 0.00000 -0.00110 -0.00582 2.84398 R23 2.11150 -0.00001 0.00000 0.00027 0.00027 2.11177 R24 2.64420 -0.00008 0.00000 -0.00068 0.02326 2.66746 R25 2.30520 0.00000 0.00000 0.00000 0.00000 2.30520 A1 2.00269 -0.00089 0.00000 -0.00727 -0.02358 1.97911 A2 2.19239 0.00045 0.00000 0.00357 0.00677 2.19916 A3 2.08811 0.00045 0.00000 0.00361 0.00809 2.09620 A4 2.00255 -0.00108 0.00000 0.00708 -0.00426 1.99829 A5 2.19272 0.00054 0.00000 -0.00342 -0.00088 2.19184 A6 2.08791 0.00054 0.00000 -0.00348 -0.00184 2.08607 A7 1.89622 0.00161 0.00000 -0.03695 -0.03634 1.85988 A8 1.97488 -0.00061 0.00000 -0.00693 -0.00810 1.96678 A9 1.88036 -0.00085 0.00000 0.05459 0.04630 1.92666 A10 1.95859 -0.00060 0.00000 0.00811 0.01671 1.97529 A11 1.84395 -0.00088 0.00000 -0.01366 -0.02805 1.81590 A12 1.90372 0.00129 0.00000 -0.00323 0.00934 1.91306 A13 1.92806 -0.00109 0.00000 -0.02210 -0.05444 1.87362 A14 1.90109 0.00022 0.00000 0.00019 0.00757 1.90866 A15 1.91075 0.00044 0.00000 0.00891 0.02097 1.93172 A16 1.92188 0.00103 0.00000 -0.00053 0.01048 1.93236 A17 1.92477 -0.00040 0.00000 0.00976 0.01739 1.94216 A18 1.87641 -0.00017 0.00000 0.00450 -0.00075 1.87566 A19 1.92795 -0.00092 0.00000 0.02160 -0.00481 1.92314 A20 1.92177 0.00083 0.00000 0.00000 0.01145 1.93322 A21 1.92477 -0.00029 0.00000 -0.00901 -0.00513 1.91965 A22 1.90135 0.00034 0.00000 -0.00038 0.00935 1.91070 A23 1.91099 0.00022 0.00000 -0.00846 -0.00227 1.90872 A24 1.87612 -0.00014 0.00000 -0.00448 -0.00862 1.86751 A25 1.89809 0.00130 0.00000 0.03636 0.03644 1.93453 A26 1.97811 -0.00060 0.00000 0.00672 0.00507 1.98318 A27 1.87756 -0.00044 0.00000 -0.05427 -0.05701 1.82055 A28 1.96178 -0.00057 0.00000 -0.00864 -0.00010 1.96168 A29 1.84011 -0.00055 0.00000 0.01453 -0.00691 1.83320 A30 1.90129 0.00085 0.00000 0.00322 0.01793 1.91922 A31 1.93476 0.00039 0.00000 0.00106 -0.03847 1.89629 A32 2.32717 -0.00019 0.00000 -0.00287 -0.00016 2.32702 A33 2.02107 -0.00020 0.00000 -0.00297 0.00432 2.02540 A34 1.95549 -0.00086 0.00000 0.00637 0.03698 1.99248 A35 1.90626 0.00223 0.00000 -0.01635 -0.04478 1.86148 A36 1.88909 -0.00069 0.00000 0.00826 0.01608 1.90516 A37 1.82292 -0.00067 0.00000 -0.00621 -0.02840 1.79452 A38 1.92348 0.00048 0.00000 -0.01120 -0.01248 1.91101 A39 1.96725 -0.00047 0.00000 0.01892 0.03224 1.99949 A40 1.90906 0.00161 0.00000 0.01688 -0.01315 1.89591 A41 1.95713 -0.00075 0.00000 -0.00615 0.03195 1.98908 A42 1.89200 -0.00049 0.00000 -0.00804 -0.00966 1.88234 A43 1.82147 -0.00042 0.00000 0.00571 -0.01735 1.80412 A44 1.96442 -0.00034 0.00000 -0.01910 -0.00378 1.96064 A45 1.92027 0.00040 0.00000 0.01090 0.01223 1.93250 A46 1.93505 0.00027 0.00000 -0.00106 -0.04163 1.89342 A47 2.32659 -0.00013 0.00000 0.00289 0.00875 2.33535 A48 2.02136 -0.00015 0.00000 0.00301 0.00598 2.02734 A49 1.91026 0.00044 0.00000 -0.00004 -0.00705 1.90321 D1 -0.00109 0.00013 0.00000 0.21565 0.21378 0.21269 D2 -3.14120 0.00090 0.00000 0.07890 0.08420 -3.05699 D3 3.13974 -0.00066 0.00000 0.07920 0.07208 -3.07137 D4 -0.00037 0.00012 0.00000 -0.05755 -0.05750 -0.05787 D5 -0.97275 -0.00092 0.00000 -0.07612 -0.07024 -1.04299 D6 3.11501 -0.00075 0.00000 -0.09792 -0.10358 3.01143 D7 1.01206 -0.00114 0.00000 -0.06884 -0.09061 0.92144 D8 2.16956 -0.00018 0.00000 0.05150 0.06221 2.23177 D9 -0.02587 -0.00001 0.00000 0.02970 0.02887 0.00301 D10 -2.12882 -0.00041 0.00000 0.05878 0.04184 -2.08698 D11 0.97418 0.00087 0.00000 -0.07540 -0.07785 0.89634 D12 -3.12152 0.00087 0.00000 -0.09802 -0.08879 3.07288 D13 -1.01561 0.00153 0.00000 -0.06891 -0.04933 -1.06494 D14 -2.16880 0.00015 0.00000 0.05247 0.04322 -2.12558 D15 0.01869 0.00015 0.00000 0.02984 0.03227 0.05096 D16 2.12460 0.00081 0.00000 0.05895 0.07173 2.19633 D17 -0.93093 -0.00090 0.00000 -0.26192 -0.25729 -1.18822 D18 1.18210 -0.00015 0.00000 -0.27626 -0.27294 0.90916 D19 -3.05383 0.00002 0.00000 -0.26567 -0.25708 2.97227 D20 -3.12793 -0.00088 0.00000 -0.23108 -0.23160 2.92365 D21 -1.01490 -0.00014 0.00000 -0.24542 -0.24726 -1.26216 D22 1.03236 0.00003 0.00000 -0.23483 -0.23140 0.80096 D23 1.08261 -0.00157 0.00000 -0.22312 -0.23431 0.84830 D24 -3.08754 -0.00083 0.00000 -0.23746 -0.24996 2.94568 D25 -1.04029 -0.00066 0.00000 -0.22687 -0.23410 -1.27439 D26 0.95731 0.00043 0.00000 -0.33447 -0.34036 0.61695 D27 -1.05463 0.00040 0.00000 -0.34829 -0.32919 -1.38382 D28 3.10514 0.00071 0.00000 -0.35253 -0.35892 2.74622 D29 -1.06708 -0.00058 0.00000 -0.31080 -0.30536 -1.37243 D30 -3.07902 -0.00062 0.00000 -0.32462 -0.29419 2.90998 D31 1.08075 -0.00031 0.00000 -0.32886 -0.32392 0.75683 D32 3.10734 -0.00005 0.00000 -0.31090 -0.31398 2.79336 D33 1.09540 -0.00009 0.00000 -0.32472 -0.30281 0.79259 D34 -1.02802 0.00022 0.00000 -0.32896 -0.33255 -1.36056 D35 0.00166 -0.00014 0.00000 0.39019 0.38465 0.38631 D36 2.10247 0.00023 0.00000 0.40360 0.40068 2.50315 D37 -2.11316 0.00039 0.00000 0.39253 0.39394 -1.71922 D38 -2.09896 -0.00038 0.00000 0.40450 0.40302 -1.69594 D39 0.00185 -0.00001 0.00000 0.41792 0.41905 0.42091 D40 2.06941 0.00014 0.00000 0.40685 0.41232 2.48172 D41 2.11625 -0.00057 0.00000 0.39327 0.38620 2.50245 D42 -2.06613 -0.00019 0.00000 0.40668 0.40223 -1.66390 D43 0.00143 -0.00004 0.00000 0.39561 0.39549 0.39692 D44 0.92879 0.00094 0.00000 -0.26122 -0.26080 0.66799 D45 3.13367 0.00074 0.00000 -0.23106 -0.22524 2.90843 D46 -1.08046 0.00112 0.00000 -0.22282 -0.20792 -1.28838 D47 -1.18421 0.00028 0.00000 -0.27449 -0.27802 -1.46223 D48 1.02067 0.00008 0.00000 -0.24433 -0.24246 0.77821 D49 3.08973 0.00045 0.00000 -0.23610 -0.22514 2.86458 D50 3.05177 0.00013 0.00000 -0.26406 -0.27171 2.78006 D51 -1.02653 -0.00007 0.00000 -0.23391 -0.23615 -1.26269 D52 1.04252 0.00031 0.00000 -0.22567 -0.21884 0.82369 D53 1.05650 -0.00035 0.00000 -0.34784 -0.36314 0.69336 D54 -0.95455 -0.00040 0.00000 -0.33391 -0.32135 -1.27590 D55 -3.10227 -0.00077 0.00000 -0.35220 -0.34274 2.83818 D56 3.07985 0.00068 0.00000 -0.32413 -0.35040 2.72946 D57 1.06880 0.00062 0.00000 -0.31020 -0.30861 0.76019 D58 -1.07892 0.00025 0.00000 -0.32849 -0.33000 -1.40892 D59 -1.09425 0.00014 0.00000 -0.32445 -0.34500 -1.43925 D60 -3.10531 0.00009 0.00000 -0.31052 -0.30321 2.87467 D61 1.03016 -0.00028 0.00000 -0.32881 -0.32460 0.70556 D62 -2.07672 -0.00148 0.00000 -0.38777 -0.35094 -2.42766 D63 -0.01543 0.00034 0.00000 -0.40774 -0.40333 -0.41876 D64 2.10190 -0.00035 0.00000 -0.39479 -0.38800 1.71389 D65 1.08660 -0.00118 0.00000 -0.09752 -0.07302 1.01358 D66 -3.13530 0.00065 0.00000 -0.11748 -0.12541 3.02247 D67 -1.01798 -0.00005 0.00000 -0.10454 -0.11008 -1.12806 D68 0.02457 -0.00047 0.00000 0.16195 0.16343 0.18800 D69 -3.13457 -0.00071 0.00000 -0.07254 -0.06036 3.08826 D70 -0.00133 -0.00004 0.00000 0.46294 0.45489 0.45356 D71 2.09583 -0.00035 0.00000 0.46734 0.47619 2.57202 D72 -2.10555 -0.00030 0.00000 0.47394 0.47827 -1.62728 D73 -2.09598 0.00022 0.00000 0.46707 0.44796 -1.64802 D74 0.00118 -0.00009 0.00000 0.47147 0.46926 0.47045 D75 2.08299 -0.00004 0.00000 0.47807 0.47134 2.55433 D76 2.09912 0.00032 0.00000 0.47439 0.46431 2.56343 D77 -2.08690 0.00001 0.00000 0.47880 0.48561 -1.60129 D78 -0.00510 0.00005 0.00000 0.48540 0.48770 0.48260 D79 2.07797 0.00109 0.00000 -0.38970 -0.40805 1.66992 D80 -1.08562 0.00087 0.00000 -0.09868 -0.11965 -1.20527 D81 0.01338 -0.00019 0.00000 -0.41014 -0.39781 -0.38443 D82 3.13297 -0.00041 0.00000 -0.11912 -0.10941 3.02357 D83 -2.09807 0.00025 0.00000 -0.39649 -0.38952 -2.48759 D84 1.02152 0.00003 0.00000 -0.10546 -0.10111 0.92040 D85 -0.02375 0.00041 0.00000 0.16642 0.15249 0.12873 D86 3.13563 0.00059 0.00000 -0.06885 -0.07858 3.05704 Item Value Threshold Converged? Maximum Force 0.034909 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 1.665738 0.001800 NO RMS Displacement 0.311193 0.001200 NO Predicted change in Energy= 1.860362D-02 Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 0 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3464 -DE/DX = -0.0019 ! ! R2 R(1,6) 1.4927 -DE/DX = -0.0007 ! ! R3 R(1,9) 1.0945 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4991 -DE/DX = -0.0009 ! ! R5 R(2,8) 1.0944 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5242 -DE/DX = -0.0007 ! ! R7 R(3,7) 1.1152 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5951 -DE/DX = -0.032 ! ! R9 R(4,5) 1.531 -DE/DX = -0.0017 ! ! R10 R(4,10) 1.12 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1198 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5378 -DE/DX = -0.0005 ! ! R13 R(5,12) 1.12 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1198 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1144 -DE/DX = 0.0 ! ! R16 R(6,16) 1.6086 -DE/DX = -0.0349 ! ! R17 R(15,16) 1.5031 -DE/DX = 0.0001 ! ! R18 R(15,21) 1.4109 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2199 -DE/DX = 0.0 ! ! R20 R(16,17) 1.5133 -DE/DX = 0.0036 ! ! R21 R(16,19) 1.1166 -DE/DX = 0.0 ! ! R22 R(17,18) 1.505 -DE/DX = 0.0 ! ! R23 R(17,20) 1.1175 -DE/DX = 0.0 ! ! R24 R(18,21) 1.4116 -DE/DX = -0.0001 ! ! R25 R(18,23) 1.2199 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3949 -DE/DX = -0.0009 ! ! A2 A(2,1,9) 126.0025 -DE/DX = 0.0004 ! ! A3 A(6,1,9) 120.1032 -DE/DX = 0.0004 ! ! A4 A(1,2,3) 114.4937 -DE/DX = -0.0011 ! ! A5 A(1,2,8) 125.583 -DE/DX = 0.0005 ! ! A6 A(3,2,8) 119.5233 -DE/DX = 0.0005 ! ! A7 A(2,3,4) 106.5634 -DE/DX = 0.0016 ! ! A8 A(2,3,7) 112.6884 -DE/DX = -0.0006 ! ! A9 A(2,3,17) 110.3893 -DE/DX = -0.0008 ! ! A10 A(4,3,7) 113.176 -DE/DX = -0.0006 ! ! A11 A(4,3,17) 104.0435 -DE/DX = -0.0009 ! ! A12 A(7,3,17) 109.6104 -DE/DX = 0.0013 ! ! A13 A(3,4,5) 107.3507 -DE/DX = -0.0011 ! ! A14 A(3,4,10) 109.3582 -DE/DX = 0.0002 ! ! A15 A(3,4,11) 110.6793 -DE/DX = 0.0004 ! ! A16 A(5,4,10) 110.7162 -DE/DX = 0.001 ! ! A17 A(5,4,11) 111.2778 -DE/DX = -0.0004 ! ! A18 A(10,4,11) 107.4673 -DE/DX = -0.0002 ! ! A19 A(4,5,6) 110.1879 -DE/DX = -0.0009 ! ! A20 A(4,5,12) 110.7655 -DE/DX = 0.0008 ! ! A21 A(4,5,13) 109.9876 -DE/DX = -0.0003 ! ! A22 A(6,5,12) 109.4748 -DE/DX = 0.0003 ! ! A23 A(6,5,13) 109.3617 -DE/DX = 0.0002 ! ! A24 A(12,5,13) 107.0002 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 110.8405 -DE/DX = 0.0013 ! ! A26 A(1,6,14) 113.6279 -DE/DX = -0.0006 ! ! A27 A(1,6,16) 104.31 -DE/DX = -0.0004 ! ! A28 A(5,6,14) 112.3957 -DE/DX = -0.0006 ! ! A29 A(5,6,16) 105.0344 -DE/DX = -0.0006 ! ! A30 A(14,6,16) 109.9631 -DE/DX = 0.0009 ! ! A31 A(16,15,21) 108.6494 -DE/DX = 0.0004 ! ! A32 A(16,15,22) 133.3283 -DE/DX = -0.0002 ! ! A33 A(21,15,22) 116.0468 -DE/DX = -0.0002 ! ! A34 A(6,16,15) 114.1606 -DE/DX = -0.0009 ! ! A35 A(6,16,17) 106.6548 -DE/DX = 0.0022 ! ! A36 A(6,16,19) 109.1579 -DE/DX = -0.0007 ! ! A37 A(15,16,17) 102.8183 -DE/DX = -0.0007 ! ! A38 A(15,16,19) 109.4926 -DE/DX = 0.0005 ! ! A39 A(17,16,19) 114.5621 -DE/DX = -0.0005 ! ! A40 A(3,17,16) 108.6276 -DE/DX = 0.0016 ! ! A41 A(3,17,18) 113.9661 -DE/DX = -0.0008 ! ! A42 A(3,17,20) 107.8501 -DE/DX = -0.0005 ! ! A43 A(16,17,18) 103.3685 -DE/DX = -0.0004 ! ! A44 A(16,17,20) 112.3367 -DE/DX = -0.0003 ! ! A45 A(18,17,20) 110.724 -DE/DX = 0.0004 ! ! A46 A(17,18,21) 108.4849 -DE/DX = 0.0003 ! ! A47 A(17,18,23) 133.8056 -DE/DX = -0.0001 ! ! A48 A(21,18,23) 116.1578 -DE/DX = -0.0001 ! ! A49 A(15,21,18) 109.0458 -DE/DX = 0.0004 ! ! D1 D(6,1,2,3) 12.1864 -DE/DX = 0.0001 ! ! D2 D(6,1,2,8) -175.1529 -DE/DX = 0.0009 ! ! D3 D(9,1,2,3) -175.9765 -DE/DX = -0.0007 ! ! D4 D(9,1,2,8) -3.3157 -DE/DX = 0.0001 ! ! D5 D(2,1,6,5) -59.7589 -DE/DX = -0.0009 ! ! D6 D(2,1,6,14) 172.5423 -DE/DX = -0.0007 ! ! D7 D(2,1,6,16) 52.7948 -DE/DX = -0.0011 ! ! D8 D(9,1,6,5) 127.871 -DE/DX = -0.0002 ! ! D9 D(9,1,6,14) 0.1723 -DE/DX = 0.0 ! ! D10 D(9,1,6,16) -119.5753 -DE/DX = -0.0004 ! ! D11 D(1,2,3,4) 51.3562 -DE/DX = 0.0009 ! ! D12 D(1,2,3,7) 176.0628 -DE/DX = 0.0009 ! ! D13 D(1,2,3,17) -61.0165 -DE/DX = 0.0015 ! ! D14 D(8,2,3,4) -121.7867 -DE/DX = 0.0001 ! ! D15 D(8,2,3,7) 2.9199 -DE/DX = 0.0002 ! ! D16 D(8,2,3,17) 125.8406 -DE/DX = 0.0008 ! ! D17 D(2,3,4,5) -68.0801 -DE/DX = -0.0009 ! ! D18 D(2,3,4,10) 52.0908 -DE/DX = -0.0002 ! ! D19 D(2,3,4,11) 170.2986 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) 167.5129 -DE/DX = -0.0009 ! ! D21 D(7,3,4,10) -72.3163 -DE/DX = -0.0001 ! ! D22 D(7,3,4,11) 45.8915 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 48.6042 -DE/DX = -0.0016 ! ! D24 D(17,3,4,10) 168.775 -DE/DX = -0.0008 ! ! D25 D(17,3,4,11) -73.0172 -DE/DX = -0.0007 ! ! D26 D(2,3,17,16) 35.3487 -DE/DX = 0.0004 ! ! D27 D(2,3,17,18) -79.2872 -DE/DX = 0.0004 ! ! D28 D(2,3,17,20) 157.3466 -DE/DX = 0.0007 ! ! D29 D(4,3,17,16) -78.6347 -DE/DX = -0.0006 ! ! D30 D(4,3,17,18) 166.7294 -DE/DX = -0.0006 ! ! D31 D(4,3,17,20) 43.3633 -DE/DX = -0.0003 ! ! D32 D(7,3,17,16) 160.0477 -DE/DX = -0.0001 ! ! D33 D(7,3,17,18) 45.4118 -DE/DX = -0.0001 ! ! D34 D(7,3,17,20) -77.9544 -DE/DX = 0.0002 ! ! D35 D(3,4,5,6) 22.1339 -DE/DX = -0.0001 ! ! D36 D(3,4,5,12) 143.4199 -DE/DX = 0.0002 ! ! D37 D(3,4,5,13) -98.5039 -DE/DX = 0.0004 ! ! D38 D(10,4,5,6) -97.17 -DE/DX = -0.0004 ! ! D39 D(10,4,5,12) 24.1161 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 142.1923 -DE/DX = 0.0001 ! ! D41 D(11,4,5,6) 143.3797 -DE/DX = -0.0006 ! ! D42 D(11,4,5,12) -95.3342 -DE/DX = -0.0002 ! ! D43 D(11,4,5,13) 22.742 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 38.2729 -DE/DX = 0.0009 ! ! D45 D(4,5,6,14) 166.6407 -DE/DX = 0.0007 ! ! D46 D(4,5,6,16) -73.8189 -DE/DX = 0.0011 ! ! D47 D(12,5,6,1) -83.7797 -DE/DX = 0.0003 ! ! D48 D(12,5,6,14) 44.5881 -DE/DX = 0.0001 ! ! D49 D(12,5,6,16) 164.1285 -DE/DX = 0.0005 ! ! D50 D(13,5,6,1) 159.2857 -DE/DX = 0.0001 ! ! D51 D(13,5,6,14) -72.3466 -DE/DX = -0.0001 ! ! D52 D(13,5,6,16) 47.1939 -DE/DX = 0.0003 ! ! D53 D(1,6,16,15) 39.7269 -DE/DX = -0.0003 ! ! D54 D(1,6,16,17) -73.1036 -DE/DX = -0.0004 ! ! D55 D(1,6,16,19) 162.6156 -DE/DX = -0.0008 ! ! D56 D(5,6,16,15) 156.3863 -DE/DX = 0.0007 ! ! D57 D(5,6,16,17) 43.5558 -DE/DX = 0.0006 ! ! D58 D(5,6,16,19) -80.725 -DE/DX = 0.0003 ! ! D59 D(14,6,16,15) -82.4631 -DE/DX = 0.0001 ! ! D60 D(14,6,16,17) 164.7064 -DE/DX = 0.0001 ! ! D61 D(14,6,16,19) 40.4256 -DE/DX = -0.0003 ! ! D62 D(21,15,16,6) -139.0945 -DE/DX = -0.0015 ! ! D63 D(21,15,16,17) -23.9934 -DE/DX = 0.0003 ! ! D64 D(21,15,16,19) 98.1989 -DE/DX = -0.0004 ! ! D65 D(22,15,16,6) 58.0736 -DE/DX = -0.0012 ! ! D66 D(22,15,16,17) 173.1748 -DE/DX = 0.0006 ! ! D67 D(22,15,16,19) -64.633 -DE/DX = 0.0 ! ! D68 D(16,15,21,18) 10.7715 -DE/DX = -0.0005 ! ! D69 D(22,15,21,18) 176.9443 -DE/DX = -0.0007 ! ! D70 D(6,16,17,3) 25.9869 -DE/DX = 0.0 ! ! D71 D(6,16,17,18) 147.3658 -DE/DX = -0.0003 ! ! D72 D(6,16,17,20) -93.2361 -DE/DX = -0.0003 ! ! D73 D(15,16,17,3) -94.4244 -DE/DX = 0.0002 ! ! D74 D(15,16,17,18) 26.9545 -DE/DX = -0.0001 ! ! D75 D(15,16,17,20) 146.3526 -DE/DX = 0.0 ! ! D76 D(19,16,17,3) 146.8739 -DE/DX = 0.0003 ! ! D77 D(19,16,17,18) -91.7472 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 27.6509 -DE/DX = 0.0001 ! ! D79 D(3,17,18,21) 95.6796 -DE/DX = 0.0011 ! ! D80 D(3,17,18,23) -69.0568 -DE/DX = 0.0009 ! ! D81 D(16,17,18,21) -22.026 -DE/DX = -0.0002 ! ! D82 D(16,17,18,23) 173.2375 -DE/DX = -0.0004 ! ! D83 D(20,17,18,21) -142.5283 -DE/DX = 0.0002 ! ! D84 D(20,17,18,23) 52.7353 -DE/DX = 0.0 ! ! D85 D(17,18,21,15) 7.3759 -DE/DX = 0.0004 ! ! D86 D(23,18,21,15) 175.1557 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985465 0.670355 1.460614 2 6 0 0.982563 -0.674048 1.458809 3 6 0 1.097840 -1.297919 0.104867 4 6 0 2.360780 -0.764983 -0.573693 5 6 0 2.363769 0.761347 -0.571947 6 6 0 1.104620 1.297568 0.109334 7 1 0 1.072155 -2.412340 0.132090 8 1 0 0.903447 -1.312761 2.343990 9 1 0 0.908877 1.306655 2.347819 10 1 0 3.258002 -1.152750 -0.026935 11 1 0 2.412588 -1.151926 -1.623177 12 1 0 3.263687 1.143975 -0.025845 13 1 0 2.415653 1.150637 -1.620590 14 1 0 1.077583 2.411379 0.135702 15 6 0 -1.456905 1.143875 -0.189634 16 6 0 -0.123462 0.767159 -0.782475 17 6 0 -0.124049 -0.767759 -0.781116 18 6 0 -1.459588 -1.140969 -0.188517 19 1 0 -0.021807 1.197304 -1.807958 20 1 0 -0.027719 -1.197307 -1.808102 21 8 0 -2.204222 0.002339 0.121670 22 8 0 -1.997500 2.212225 0.043766 23 8 0 -2.002597 -2.208095 0.044813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344408 0.000000 3 C 2.392652 1.495213 0.000000 4 C 2.844308 2.457400 1.529536 0.000000 5 C 2.457500 2.844655 2.510225 1.526333 0.000000 6 C 1.494507 2.392332 2.595500 2.509697 1.528769 7 H 3.357902 2.188578 1.115049 2.207367 3.498031 8 H 2.172517 1.094422 2.247594 3.307076 3.864861 9 H 1.094475 2.172315 3.442433 3.864574 3.307432 10 H 3.271229 2.759387 2.169043 1.119963 2.181847 11 H 3.855796 3.431032 2.176239 1.119744 2.183594 12 H 2.761189 3.273061 3.266623 2.181628 1.120038 13 H 3.430732 3.855635 3.272501 2.183713 1.119772 14 H 2.189758 3.358497 3.709481 3.498443 2.208539 15 C 2.985417 3.460233 3.546240 4.285552 3.858762 16 C 2.504105 2.885086 2.558028 2.926176 2.496131 17 C 2.885230 2.500127 1.599703 2.493472 2.927653 18 C 3.461042 2.982582 2.578982 3.858099 4.287642 19 H 3.460612 3.896470 3.337461 3.324259 2.721902 20 H 3.898616 3.459360 2.221814 2.723159 3.329206 21 O 3.523226 3.521511 3.548883 4.680978 4.682279 22 O 3.644571 4.383342 4.680382 5.314096 4.637328 23 O 4.383890 3.641959 3.231832 4.637260 5.316308 6 7 8 9 10 6 C 0.000000 7 H 3.710121 0.000000 8 H 3.442089 2.475892 0.000000 9 H 2.247045 4.332095 2.619425 0.000000 10 H 3.264917 2.527803 3.345268 4.148074 0.000000 11 H 3.272980 2.542905 4.247563 4.906586 1.806299 12 H 2.168740 4.180327 4.149988 3.347517 2.296732 13 H 2.175554 4.191859 4.906423 4.247703 2.924872 14 H 1.114450 4.823724 4.333137 2.478374 4.181350 15 C 2.583489 4.375651 4.245653 3.473052 5.247029 16 C 1.607745 3.517833 3.892993 3.339988 3.961211 17 C 2.562832 2.229236 3.334525 3.893632 3.486442 18 C 3.551104 2.851122 3.468001 4.246586 4.720371 19 H 2.225960 4.241470 4.939148 4.260119 4.410436 20 H 3.344122 2.539758 4.256790 4.941530 3.737714 21 O 3.553338 4.070066 4.040519 4.043312 5.584999 22 O 3.234817 5.551323 5.111951 3.817819 6.240862 23 O 4.684937 3.082764 3.812207 5.112141 5.365893 11 12 13 14 15 11 H 0.000000 12 H 2.923526 0.000000 13 H 2.302567 1.806216 0.000000 14 H 4.192021 2.532086 2.542531 0.000000 15 C 4.722153 4.723432 4.128485 2.852374 0.000000 16 C 3.289562 3.491025 2.701221 2.233610 1.507132 17 C 2.700218 3.962564 3.291663 3.520141 2.404309 18 C 4.129420 5.249452 4.724381 4.377388 2.284846 19 H 3.388112 3.738080 2.445096 2.541741 2.163639 20 H 2.447724 4.414906 3.393828 4.245312 3.184830 21 O 5.068704 5.587765 5.069251 4.071107 1.399464 22 O 5.791812 5.368993 4.834560 3.082896 1.219872 23 O 4.836481 6.243005 5.794444 5.552955 3.404181 16 17 18 19 20 16 C 0.000000 17 C 1.534920 0.000000 18 C 2.403949 1.508019 0.000000 19 H 1.116679 2.219534 3.187055 0.000000 20 H 2.218153 1.117359 2.162516 2.394618 0.000000 21 O 2.394158 2.394827 1.399232 3.148705 3.146480 22 O 2.506573 3.615322 3.403999 2.891766 4.351363 23 O 3.614927 2.507124 1.219861 4.353508 2.890524 21 22 23 21 O 0.000000 22 O 2.220900 0.000000 23 O 2.220941 4.420323 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 0.984795 0.670622 1.460762 2 6 0 0.982150 -0.673782 1.459051 3 6 0 1.097911 -1.297727 0.105185 4 6 0 2.360930 -0.764596 -0.573074 5 6 0 2.363626 0.761734 -0.571436 6 6 0 1.104192 1.297762 0.109470 7 1 0 1.072432 -2.412151 0.132479 8 1 0 0.902919 -1.312448 2.344256 9 1 0 0.907847 1.306970 2.347902 10 1 0 3.258080 -1.152153 -0.026048 11 1 0 2.413094 -1.151604 -1.622518 12 1 0 3.263324 1.144573 -0.025119 13 1 0 2.415717 1.150960 -1.620092 14 1 0 1.076935 2.411569 0.135751 15 6 0 -1.457223 1.143557 -0.190174 16 6 0 -0.123549 0.767055 -0.782631 17 6 0 -0.123842 -0.767864 -0.781163 18 6 0 -1.459469 -1.141287 -0.188897 19 1 0 -0.021702 1.197146 -1.808117 20 1 0 -0.027155 -1.197465 -1.808093 21 8 0 -2.204405 0.001900 0.121010 22 8 0 -1.998085 2.211820 0.043006 23 8 0 -2.002336 -2.208501 0.044364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010070 0.8753326 0.6566440 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58125 -1.47934 -1.45010 -1.37105 -1.21505 Alpha occ. eigenvalues -- -1.20016 -1.18209 -0.97678 -0.89487 -0.85831 Alpha occ. eigenvalues -- -0.85030 -0.79997 -0.68973 -0.67951 -0.66399 Alpha occ. eigenvalues -- -0.64887 -0.62846 -0.60189 -0.58446 -0.56319 Alpha occ. eigenvalues -- -0.55672 -0.54705 -0.53345 -0.51638 -0.51253 Alpha occ. eigenvalues -- -0.50606 -0.47837 -0.45998 -0.45704 -0.44427 Alpha occ. eigenvalues -- -0.42842 -0.42427 -0.41936 -0.38674 Alpha virt. eigenvalues -- 0.01049 0.01813 0.03539 0.05867 0.08071 Alpha virt. eigenvalues -- 0.09023 0.09535 0.09763 0.11534 0.11699 Alpha virt. eigenvalues -- 0.12217 0.12439 0.12613 0.12803 0.13447 Alpha virt. eigenvalues -- 0.13799 0.14474 0.14703 0.15524 0.15682 Alpha virt. eigenvalues -- 0.15979 0.16302 0.16543 0.18187 0.19060 Alpha virt. eigenvalues -- 0.19483 0.22273 0.22681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166566 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166349 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.059481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155965 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058448 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.876619 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849307 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849372 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902941 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902937 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.912591 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.876441 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.691691 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148571 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.146627 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857968 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858223 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.247337 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.255871 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.255893 Mulliken atomic charges: 1 1 C -0.166566 2 C -0.166349 3 C -0.059481 4 C -0.155965 5 C -0.156130 6 C -0.058448 7 H 0.123381 8 H 0.150693 9 H 0.150628 10 H 0.097059 11 H 0.087378 12 H 0.097063 13 H 0.087409 14 H 0.123559 15 C 0.308309 16 C -0.148571 17 C -0.146627 18 C 0.307951 19 H 0.142032 20 H 0.141777 21 O -0.247337 22 O -0.255871 23 O -0.255893 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015938 2 C -0.015657 3 C 0.063900 4 C 0.028472 5 C 0.028342 6 C 0.065111 15 C 0.308309 16 C -0.006539 17 C -0.004850 18 C 0.307951 21 O -0.247337 22 O -0.255871 23 O -0.255893 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3575 Y= -0.0032 Z= -1.7832 Tot= 5.6465 N-N= 4.722111340807D+02 E-N=-8.462413423191D+02 KE=-4.731171106776D+01 Other things may change us, but we start and end with family. -- Anthony Brandt Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_c01/g09/l9999.exe at Thu Nov 1 21:06:19 2012. Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1