Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15172. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\endots_2.chk Default route: MaxDisk=10GB -------------------------------------------- # opt=(calcfc,noeigen) am1 geom=connectivity -------------------------------------------- 1/10=4,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=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 -0.99415 0.67203 1.4575 C -1.074 1.2896 0.08995 C -1.07374 -1.28978 0.09021 C -0.99379 -0.6719 1.4576 H -0.94794 1.31552 2.34058 H -0.9476 -1.31515 2.34087 C 0.10289 0.77426 -0.75147 H 0.02686 1.18179 -1.79331 C 0.10306 -0.77443 -0.75134 H 0.02689 -1.18216 -1.7931 H -1.0645 -2.40719 0.12909 H -1.06505 2.40701 0.12856 C -2.35395 -0.76344 -0.5778 H -2.41631 -1.15384 -1.62491 H -3.2418 -1.15156 -0.0176 C -2.35416 0.76297 -0.57772 H -2.41714 1.15356 -1.62472 H -3.24181 1.15073 -0.01696 C 1.4537 1.14271 -0.18282 C 1.45391 -1.14255 -0.18267 O 2.00146 2.20962 0.03989 O 2.00212 -2.20925 0.03994 O 2.20514 0.0002 0.10801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5027 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3439 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0936 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5358 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5026 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5358 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5369 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1213 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5487 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.5112 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1213 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.5112 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1193 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5264 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1193 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3981 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3981 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2717 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6889 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.0387 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.6621 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2643 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.3864 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.3726 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.5778 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.3534 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.6562 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2631 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.3983 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.369 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.5694 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.3604 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2754 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.032 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6916 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5808 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6088 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.3908 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.3171 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 108.7609 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.1038 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.604 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.5739 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.3912 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.3176 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.1065 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 108.7697 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4862 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9326 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 110.0324 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6433 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4164 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2813 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 110.0335 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.4927 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9193 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4221 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2782 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.6462 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 133.1051 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 111.0671 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.813 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 133.1123 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 111.066 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.8064 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.6273 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.248 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.6134 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.6702 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.0583 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.6929 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.0235 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0178 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.6481 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.6532 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0229 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.9186 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.4852 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -61.3601 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.5762 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.9903 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 62.145 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.4753 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.9582 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -176.8035 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -55.0731 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.6107 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 65.9208 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.2262 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -60.3114 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.7799 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.3509 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 60.1114 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.357 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.2753 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.0689 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.6312 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.713 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6362 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.0196 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.4882 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -176.9147 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 61.3575 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.9854 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.5881 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -62.1397 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.9619 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.4647 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 176.8076 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.569 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -65.9621 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 55.0434 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.2749 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.7438 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.2508 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -60.1423 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.3266 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.332 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.3813 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -121.6049 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.3948 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0125 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 117.0012 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 121.6035 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -117.0142 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -61.4077 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) 120.092 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 60.7706 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) -117.7297 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 179.5346 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) 1.0343 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,22) 61.4331 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -120.0873 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,22) -179.5132 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -1.0335 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,22) -60.743 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 117.7367 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0156 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 120.9973 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -120.1596 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -120.9535 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0282 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.8713 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 120.2086 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.8097 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0334 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) -1.7405 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 179.4758 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) 1.7402 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -179.4926 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.994147 0.672026 1.457504 2 6 0 -1.073999 1.289597 0.089951 3 6 0 -1.073742 -1.289781 0.090214 4 6 0 -0.993794 -0.671899 1.457597 5 1 0 -0.947941 1.315523 2.340584 6 1 0 -0.947598 -1.315154 2.340868 7 6 0 0.102890 0.774258 -0.751466 8 1 0 0.026856 1.181787 -1.793308 9 6 0 0.103063 -0.774431 -0.751340 10 1 0 0.026892 -1.182158 -1.793100 11 1 0 -1.064503 -2.407190 0.129088 12 1 0 -1.065045 2.407013 0.128556 13 6 0 -2.353948 -0.763443 -0.577795 14 1 0 -2.416312 -1.153844 -1.624912 15 1 0 -3.241803 -1.151562 -0.017601 16 6 0 -2.354159 0.762972 -0.577719 17 1 0 -2.417143 1.153561 -1.624718 18 1 0 -3.241813 1.150733 -0.016958 19 6 0 1.453701 1.142711 -0.182818 20 6 0 1.453908 -1.142547 -0.182665 21 8 0 2.001463 2.209616 0.039892 22 8 0 2.002120 -2.209248 0.039942 23 8 0 2.205138 0.000197 0.108007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502655 0.000000 3 C 2.392594 2.579378 0.000000 4 C 1.343925 2.392563 1.502633 0.000000 5 H 1.093642 2.254310 3.444939 2.175228 0.000000 6 H 2.175174 3.444900 2.254329 1.093654 2.630677 7 C 2.468500 1.535782 2.520545 2.859029 3.310285 8 H 3.445299 2.184072 3.296608 3.878951 4.249374 9 C 2.859213 2.520607 1.535796 2.468403 3.877179 10 H 3.879040 3.296576 2.183999 3.445170 4.927074 11 H 3.354283 3.697007 1.118123 2.186589 4.331616 12 H 2.186621 1.118119 3.697003 3.354270 2.469440 13 C 2.837618 2.509806 1.536944 2.449739 3.849142 14 H 3.854562 3.273067 2.182345 3.428949 4.896841 15 H 3.248595 3.266527 2.175136 2.731269 4.112098 16 C 2.449497 1.536856 2.509860 2.837598 3.286222 17 H 3.428832 2.182346 3.273475 3.854724 4.231833 18 H 2.730422 2.174886 3.266210 3.248060 3.293480 19 C 2.983984 2.546615 3.518456 3.460347 3.487880 20 C 3.460608 3.518517 2.546597 2.983826 4.263540 21 O 3.653421 3.210515 4.658884 4.391422 3.845981 22 O 4.391906 4.659070 3.210744 3.653586 5.140022 23 O 3.536654 3.523581 3.523552 3.536421 4.081224 6 7 8 9 10 6 H 0.000000 7 C 3.877074 0.000000 8 H 4.927037 1.121292 0.000000 9 C 3.310290 1.548689 2.217723 0.000000 10 H 4.249354 2.217733 2.363945 1.121297 0.000000 11 H 2.469450 3.501399 4.215143 2.191864 2.527183 12 H 4.331587 2.191894 2.527249 3.501468 4.215120 13 C 3.286457 2.903574 3.305998 2.463157 2.705677 14 H 4.232086 3.290420 3.384169 2.693387 2.449150 15 H 3.294316 3.928653 4.391103 3.445102 3.719906 16 C 3.849048 2.463211 2.705974 2.903738 3.306068 17 H 4.896937 2.693883 2.449970 3.291107 3.384855 18 H 4.111370 3.445036 3.720293 3.928584 4.391070 19 C 4.263371 1.511228 2.151997 2.413063 3.167619 20 C 3.487871 2.413074 3.167519 1.511186 2.152079 21 O 5.139597 2.508203 2.883770 3.624156 4.331619 22 O 3.846362 3.624184 4.331466 2.508236 2.883831 23 O 4.081123 2.399440 3.123470 2.399426 3.123608 11 12 13 14 15 11 H 0.000000 12 H 4.814203 0.000000 13 C 2.205506 3.494567 0.000000 14 H 2.544559 4.192884 1.119266 0.000000 15 H 2.517689 4.174098 1.119259 1.806901 0.000000 16 C 3.494670 2.205337 1.526415 2.185100 2.183366 17 H 4.193378 2.544264 2.185165 2.307405 2.928563 18 H 4.173826 2.517486 2.183326 2.928830 2.302295 19 C 4.363535 2.835400 4.276403 4.725548 5.228647 20 C 2.835297 4.363641 3.847027 4.130231 4.698620 21 O 5.542834 3.074134 5.309447 5.796652 6.228376 22 O 3.074298 5.543034 4.631121 4.838198 5.349836 23 O 4.060359 4.060454 4.673194 5.068789 5.568797 16 17 18 19 20 16 C 0.000000 17 H 1.119256 0.000000 18 H 1.119259 1.806926 0.000000 19 C 3.847070 4.130694 4.698450 0.000000 20 C 4.276499 4.726168 5.228422 2.285258 0.000000 21 O 4.630947 4.838415 5.349431 1.219807 3.403872 22 O 5.309686 5.797367 6.228286 3.403824 1.219812 23 O 4.673247 5.069326 5.568539 1.398061 1.398106 21 22 23 21 O 0.000000 22 O 4.418864 0.000000 23 O 2.219832 2.219797 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 -0.994147 0.672026 1.457504 2 6 0 -1.073999 1.289597 0.089951 3 6 0 -1.073742 -1.289781 0.090214 4 6 0 -0.993794 -0.671899 1.457597 5 1 0 -0.947941 1.315523 2.340584 6 1 0 -0.947598 -1.315154 2.340868 7 6 0 0.102890 0.774258 -0.751466 8 1 0 0.026856 1.181787 -1.793308 9 6 0 0.103063 -0.774431 -0.751340 10 1 0 0.026892 -1.182158 -1.793100 11 1 0 -1.064503 -2.407190 0.129088 12 1 0 -1.065045 2.407013 0.128556 13 6 0 -2.353948 -0.763443 -0.577795 14 1 0 -2.416312 -1.153844 -1.624912 15 1 0 -3.241803 -1.151562 -0.017601 16 6 0 -2.354159 0.762972 -0.577719 17 1 0 -2.417143 1.153561 -1.624718 18 1 0 -3.241813 1.150733 -0.016958 19 6 0 1.453701 1.142711 -0.182818 20 6 0 1.453908 -1.142547 -0.182665 21 8 0 2.001463 2.209616 0.039892 22 8 0 2.002120 -2.209248 0.039942 23 8 0 2.205138 0.000197 0.108007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073346 0.8808498 0.6588310 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 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0957929961 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(RAM1) = -0.160170795032 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.38D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.74D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.27D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.71D-05 Max=1.90D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-06 Max=3.24D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.15D-07 Max=4.20D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=5.61D-08 Max=6.85D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=1.01D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.04D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.59074 -1.48405 -1.45150 -1.37192 -1.21482 Alpha occ. eigenvalues -- -1.21126 -1.18014 -0.97682 -0.89919 -0.86080 Alpha occ. eigenvalues -- -0.84862 -0.79905 -0.69271 -0.68467 -0.66531 Alpha occ. eigenvalues -- -0.64923 -0.62800 -0.60255 -0.58586 -0.56477 Alpha occ. eigenvalues -- -0.55562 -0.54857 -0.53322 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51029 -0.48049 -0.46137 -0.45791 -0.44361 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38707 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05672 0.07829 Alpha virt. eigenvalues -- 0.09018 0.09330 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12555 0.12975 0.13515 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14623 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067351 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167249 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849075 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849082 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.137586 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859796 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859785 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876664 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876662 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.155979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.913117 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902574 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.155996 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.913096 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902585 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692920 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692900 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254974 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254955 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.245495 Mulliken charges: 1 1 C -0.167223 2 C -0.067351 3 C -0.067337 4 C -0.167249 5 H 0.150925 6 H 0.150918 7 C -0.137586 8 H 0.140204 9 C -0.137601 10 H 0.140215 11 H 0.123336 12 H 0.123338 13 C -0.155979 14 H 0.086883 15 H 0.097426 16 C -0.155996 17 H 0.086904 18 H 0.097415 19 C 0.307080 20 C 0.307100 21 O -0.254974 22 O -0.254955 23 O -0.245495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C 0.055987 3 C 0.055999 4 C -0.016331 7 C 0.002618 9 C 0.002614 13 C 0.028331 16 C 0.028323 19 C 0.307080 20 C 0.307100 21 O -0.254974 22 O -0.254955 23 O -0.245495 APT charges: 1 1 C -0.167223 2 C -0.067351 3 C -0.067337 4 C -0.167249 5 H 0.150925 6 H 0.150918 7 C -0.137586 8 H 0.140204 9 C -0.137601 10 H 0.140215 11 H 0.123336 12 H 0.123338 13 C -0.155979 14 H 0.086883 15 H 0.097426 16 C -0.155996 17 H 0.086904 18 H 0.097415 19 C 0.307080 20 C 0.307100 21 O -0.254974 22 O -0.254955 23 O -0.245495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016297 2 C 0.055987 3 C 0.055999 4 C -0.016331 7 C 0.002618 9 C 0.002614 13 C 0.028331 16 C 0.028323 19 C 0.307080 20 C 0.307100 21 O -0.254974 22 O -0.254955 23 O -0.245495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2974 Y= -0.0009 Z= -1.7633 Tot= 5.5832 N-N= 4.730957929961D+02 E-N=-8.478767749689D+02 KE=-4.735997833704D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.483 -0.011 94.305 5.573 0.000 45.026 Calling FoFJK, ICntrl= 100147 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 0.000047521 -0.000008550 -0.000013339 2 6 0.000011835 -0.000000196 0.000003857 3 6 0.000001704 0.000011951 -0.000016514 4 6 -0.000052777 0.000010458 0.000014870 5 1 -0.000005303 0.000003600 0.000009681 6 1 0.000010131 -0.000007225 0.000000277 7 6 0.000035324 -0.000021091 0.000011270 8 1 -0.000011401 -0.000001508 -0.000004631 9 6 -0.000006503 0.000024344 0.000011567 10 1 0.000007632 0.000002440 -0.000003467 11 1 -0.000005498 -0.000001809 -0.000006470 12 1 0.000011346 0.000008461 -0.000002875 13 6 0.000035188 0.000023866 -0.000001439 14 1 -0.000002485 -0.000000859 0.000004102 15 1 0.000005228 0.000000708 0.000008143 16 6 -0.000007068 -0.000043758 -0.000012736 17 1 -0.000000078 -0.000006145 0.000000550 18 1 -0.000015976 0.000001114 -0.000002744 19 6 -0.000057657 0.000001191 0.000035203 20 6 0.000001704 0.000006639 0.000012328 21 8 0.000004895 -0.000057456 -0.000018862 22 8 -0.000019063 0.000065579 -0.000012050 23 8 0.000011299 -0.000011756 -0.000016722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065579 RMS 0.000020053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068114 RMS 0.000012566 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00245 0.00500 0.00722 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02507 0.02954 Eigenvalues --- 0.03192 0.03655 0.03755 0.03902 0.04130 Eigenvalues --- 0.04173 0.04208 0.04526 0.04550 0.04678 Eigenvalues --- 0.04982 0.05324 0.06819 0.07188 0.07340 Eigenvalues --- 0.08080 0.08258 0.08353 0.09004 0.10304 Eigenvalues --- 0.10559 0.10991 0.11317 0.14122 0.17306 Eigenvalues --- 0.17355 0.19593 0.21742 0.27670 0.29975 Eigenvalues --- 0.29989 0.31600 0.32027 0.32114 0.32394 Eigenvalues --- 0.32473 0.33246 0.33620 0.34940 0.35688 Eigenvalues --- 0.36061 0.36482 0.37446 0.37815 0.39329 Eigenvalues --- 0.40681 0.42206 0.42226 0.52377 0.57452 Eigenvalues --- 0.70230 1.18729 1.19660 RFO step: Lambda=-1.06281243D-07 EMin= 2.45424111D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015188 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83961 0.00000 0.00000 0.00000 0.00000 2.83960 R2 2.53965 -0.00001 0.00000 0.00000 0.00000 2.53965 R3 2.06668 0.00001 0.00000 0.00003 0.00003 2.06671 R4 2.90221 -0.00002 0.00000 -0.00002 -0.00002 2.90219 R5 2.11294 0.00001 0.00000 0.00002 0.00002 2.11296 R6 2.90424 0.00002 0.00000 0.00008 0.00008 2.90432 R7 2.83957 0.00001 0.00000 0.00004 0.00004 2.83960 R8 2.90223 -0.00001 0.00000 -0.00005 -0.00005 2.90219 R9 2.11295 0.00000 0.00000 0.00001 0.00001 2.11296 R10 2.90440 -0.00003 0.00000 -0.00009 -0.00009 2.90432 R11 2.06671 0.00000 0.00000 0.00001 0.00001 2.06671 R12 2.11894 0.00000 0.00000 0.00003 0.00003 2.11896 R13 2.92660 -0.00004 0.00000 -0.00008 -0.00008 2.92651 R14 2.85581 -0.00004 0.00000 -0.00011 -0.00011 2.85570 R15 2.11894 0.00000 0.00000 0.00002 0.00002 2.11896 R16 2.85573 -0.00003 0.00000 -0.00003 -0.00003 2.85570 R17 2.11511 0.00000 0.00000 -0.00001 -0.00001 2.11509 R18 2.11509 0.00000 0.00000 0.00003 0.00003 2.11512 R19 2.88451 -0.00003 0.00000 -0.00009 -0.00009 2.88441 R20 2.11509 0.00000 0.00000 0.00001 0.00001 2.11509 R21 2.11509 0.00001 0.00000 0.00003 0.00003 2.11512 R22 2.30510 -0.00005 0.00000 -0.00003 -0.00003 2.30507 R23 2.64195 -0.00003 0.00000 0.00001 0.00001 2.64196 R24 2.30511 -0.00007 0.00000 -0.00004 -0.00004 2.30507 R25 2.64204 -0.00005 0.00000 -0.00007 -0.00007 2.64196 A1 1.99442 0.00000 0.00000 0.00003 0.00003 1.99444 A2 2.08896 0.00000 0.00000 0.00001 0.00001 2.08897 A3 2.19979 0.00000 0.00000 -0.00004 -0.00004 2.19975 A4 1.89651 0.00000 0.00000 -0.00005 -0.00005 1.89646 A5 1.95938 0.00000 0.00000 0.00003 0.00003 1.95941 A6 1.87425 0.00000 0.00000 0.00011 0.00011 1.87435 A7 1.92637 0.00000 0.00000 -0.00006 -0.00006 1.92631 A8 1.86013 -0.00001 0.00000 -0.00010 -0.00010 1.86003 A9 1.94348 0.00001 0.00000 0.00007 0.00007 1.94356 A10 1.89641 0.00000 0.00000 0.00005 0.00005 1.89646 A11 1.95936 0.00000 0.00000 0.00005 0.00005 1.95941 A12 1.87445 0.00001 0.00000 -0.00010 -0.00010 1.87435 A13 1.92630 0.00001 0.00000 0.00000 0.00000 1.92631 A14 1.85999 -0.00001 0.00000 0.00004 0.00004 1.86003 A15 1.94360 0.00000 0.00000 -0.00005 -0.00005 1.94356 A16 1.99448 -0.00001 0.00000 -0.00004 -0.00004 1.99444 A17 2.19967 0.00001 0.00000 0.00008 0.00008 2.19975 A18 2.08901 0.00000 0.00000 -0.00004 -0.00004 2.08897 A19 1.91255 0.00000 0.00000 -0.00007 -0.00007 1.91247 A20 1.91303 0.00001 0.00000 -0.00002 -0.00003 1.91301 A21 1.97904 0.00000 0.00000 0.00003 0.00003 1.97907 A22 1.94285 0.00000 0.00000 -0.00002 -0.00002 1.94283 A23 1.89824 0.00001 0.00000 0.00008 0.00008 1.89831 A24 1.81695 -0.00001 0.00000 0.00002 0.00002 1.81697 A25 1.91295 0.00000 0.00000 0.00006 0.00006 1.91301 A26 1.91243 0.00000 0.00000 0.00005 0.00005 1.91247 A27 1.97905 0.00001 0.00000 0.00002 0.00002 1.97907 A28 1.94286 0.00000 0.00000 -0.00003 -0.00003 1.94283 A29 1.81700 -0.00001 0.00000 -0.00003 -0.00003 1.81697 A30 1.89839 0.00000 0.00000 -0.00008 -0.00008 1.89831 A31 1.91089 0.00000 0.00000 0.00007 0.00007 1.91096 A32 1.90123 -0.00001 0.00000 -0.00012 -0.00012 1.90111 A33 1.92043 0.00001 0.00000 0.00003 0.00003 1.92045 A34 1.87873 0.00000 0.00000 0.00000 0.00000 1.87873 A35 1.92713 0.00000 0.00000 0.00006 0.00006 1.92718 A36 1.92477 0.00000 0.00000 -0.00003 -0.00003 1.92474 A37 1.92045 -0.00001 0.00000 0.00000 0.00000 1.92045 A38 1.91101 0.00001 0.00000 -0.00005 -0.00005 1.91096 A39 1.90100 0.00001 0.00000 0.00011 0.00011 1.90111 A40 1.92723 0.00000 0.00000 -0.00004 -0.00004 1.92718 A41 1.92472 0.00000 0.00000 0.00002 0.00002 1.92474 A42 1.87878 0.00000 0.00000 -0.00005 -0.00005 1.87873 A43 2.32312 0.00002 0.00000 0.00013 0.00013 2.32325 A44 1.93849 0.00002 0.00000 0.00003 0.00003 1.93851 A45 2.02132 -0.00004 0.00000 -0.00017 -0.00017 2.02115 A46 2.32325 0.00000 0.00000 0.00001 0.00001 2.32325 A47 1.93847 0.00002 0.00000 0.00005 0.00005 1.93851 A48 2.02120 -0.00002 0.00000 -0.00006 -0.00006 2.02115 A49 1.91336 -0.00002 0.00000 -0.00007 -0.00007 1.91329 D1 -0.99917 0.00000 0.00000 -0.00022 -0.00022 -0.99939 D2 -3.13485 0.00000 0.00000 -0.00013 -0.00013 -3.13497 D3 1.00653 -0.00001 0.00000 -0.00031 -0.00031 1.00622 D4 2.14777 0.00000 0.00000 0.00005 0.00005 2.14783 D5 0.01209 0.00001 0.00000 0.00014 0.00014 0.01224 D6 -2.12971 -0.00001 0.00000 -0.00004 -0.00004 -2.12975 D7 -0.00031 0.00001 0.00000 0.00031 0.00031 0.00000 D8 -3.13545 0.00000 0.00000 -0.00011 -0.00011 -3.13556 D9 3.13554 0.00000 0.00000 0.00002 0.00002 3.13556 D10 0.00040 -0.00001 0.00000 -0.00040 -0.00040 0.00000 D11 3.08781 0.00000 0.00000 -0.00007 -0.00007 3.08775 D12 0.95095 0.00000 0.00000 0.00002 0.00002 0.95097 D13 -1.07094 0.00001 0.00000 0.00000 0.00000 -1.07094 D14 -1.03980 0.00000 0.00000 -0.00010 -0.00010 -1.03990 D15 3.10652 0.00000 0.00000 -0.00001 -0.00001 3.10650 D16 1.08464 0.00000 0.00000 -0.00003 -0.00003 1.08460 D17 1.07295 0.00000 0.00000 -0.00011 -0.00011 1.07283 D18 -1.06392 0.00000 0.00000 -0.00002 -0.00002 -1.06394 D19 -3.08580 0.00001 0.00000 -0.00005 -0.00005 -3.08585 D20 -0.96121 0.00000 0.00000 0.00026 0.00026 -0.96094 D21 -3.08244 0.00001 0.00000 0.00035 0.00035 -3.08209 D22 1.15054 0.00000 0.00000 0.00036 0.00036 1.15090 D23 1.06860 0.00000 0.00000 0.00020 0.00020 1.06880 D24 -1.05263 0.00000 0.00000 0.00029 0.00029 -1.05235 D25 -3.10284 0.00000 0.00000 0.00030 0.00030 -3.10254 D26 -3.11281 -0.00001 0.00000 0.00011 0.00011 -3.11270 D27 1.04914 0.00000 0.00000 0.00019 0.00019 1.04933 D28 -1.00107 -0.00001 0.00000 0.00021 0.00021 -1.00086 D29 0.99964 -0.00001 0.00000 -0.00026 -0.00026 0.99939 D30 -2.14796 0.00000 0.00000 0.00013 0.00013 -2.14783 D31 3.13516 -0.00001 0.00000 -0.00018 -0.00018 3.13497 D32 -0.01244 0.00001 0.00000 0.00021 0.00021 -0.01224 D33 -1.00594 -0.00001 0.00000 -0.00028 -0.00028 -1.00622 D34 2.12964 0.00000 0.00000 0.00011 0.00011 2.12975 D35 -0.95100 0.00000 0.00000 0.00003 0.00003 -0.95097 D36 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08775 D37 1.07089 0.00000 0.00000 0.00005 0.00005 1.07094 D38 -3.10643 0.00000 0.00000 -0.00007 -0.00007 -3.10650 D39 1.04001 0.00000 0.00000 -0.00010 -0.00010 1.03990 D40 -1.08454 -0.00001 0.00000 -0.00006 -0.00006 -1.08460 D41 1.06399 0.00000 0.00000 -0.00004 -0.00004 1.06394 D42 -1.07276 0.00000 0.00000 -0.00007 -0.00007 -1.07283 D43 3.08587 0.00000 0.00000 -0.00003 -0.00003 3.08585 D44 3.08171 0.00000 0.00000 0.00038 0.00038 3.08209 D45 -1.15126 0.00000 0.00000 0.00036 0.00036 -1.15090 D46 0.96069 0.00000 0.00000 0.00025 0.00025 0.96094 D47 1.05199 0.00000 0.00000 0.00035 0.00035 1.05235 D48 3.10221 0.00000 0.00000 0.00033 0.00033 3.10254 D49 -1.06903 0.00000 0.00000 0.00022 0.00022 -1.06880 D50 -1.04968 0.00000 0.00000 0.00035 0.00035 -1.04933 D51 1.00054 0.00000 0.00000 0.00032 0.00032 1.00086 D52 3.11248 0.00000 0.00000 0.00022 0.00022 3.11270 D53 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D54 2.11850 0.00000 0.00000 0.00010 0.00010 2.11860 D55 -2.12241 0.00000 0.00000 -0.00002 -0.00002 -2.12243 D56 -2.11874 0.00000 0.00000 0.00014 0.00014 -2.11860 D57 -0.00022 0.00001 0.00000 0.00022 0.00022 0.00000 D58 2.04206 0.00000 0.00000 0.00010 0.00010 2.04215 D59 2.12238 0.00000 0.00000 0.00005 0.00005 2.12243 D60 -2.04228 0.00000 0.00000 0.00013 0.00013 -2.04215 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.07177 -0.00001 0.00000 -0.00040 -0.00040 -1.07217 D63 2.09600 0.00001 0.00000 0.00011 0.00011 2.09611 D64 1.06065 -0.00001 0.00000 -0.00042 -0.00042 1.06023 D65 -2.05477 0.00001 0.00000 0.00009 0.00009 -2.05468 D66 3.13347 -0.00001 0.00000 -0.00040 -0.00040 3.13307 D67 0.01805 0.00001 0.00000 0.00011 0.00011 0.01817 D68 1.07221 0.00000 0.00000 -0.00004 -0.00004 1.07217 D69 -2.09592 0.00000 0.00000 -0.00019 -0.00019 -2.09611 D70 -3.13310 0.00001 0.00000 0.00002 0.00002 -3.13307 D71 -0.01804 0.00000 0.00000 -0.00013 -0.00013 -0.01817 D72 -1.06017 0.00000 0.00000 -0.00006 -0.00006 -1.06023 D73 2.05489 -0.00001 0.00000 -0.00022 -0.00022 2.05468 D74 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D75 2.11180 0.00000 0.00000 -0.00035 -0.00035 2.11145 D76 -2.09718 0.00000 0.00000 -0.00043 -0.00043 -2.09761 D77 -2.11104 0.00000 0.00000 -0.00041 -0.00041 -2.11145 D78 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D79 2.07469 -0.00001 0.00000 -0.00056 -0.00056 2.07413 D80 2.09804 0.00000 0.00000 -0.00043 -0.00043 2.09761 D81 -2.07362 0.00000 0.00000 -0.00051 -0.00051 -2.07413 D82 0.00058 -0.00001 0.00000 -0.00058 -0.00058 0.00000 D83 -0.03038 -0.00001 0.00000 -0.00020 -0.00020 -0.03058 D84 3.13244 0.00001 0.00000 0.00021 0.00021 3.13265 D85 0.03037 0.00000 0.00000 0.00021 0.00021 0.03058 D86 -3.13274 0.00000 0.00000 0.00008 0.00008 -3.13265 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-5.314062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5027 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3439 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0936 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5358 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5369 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5026 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5358 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5369 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0937 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1213 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5487 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5112 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1213 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5112 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1193 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1193 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1193 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1193 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2198 -DE/DX = -0.0001 ! ! R23 R(19,23) 1.3981 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2198 -DE/DX = -0.0001 ! ! R25 R(20,23) 1.3981 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.2717 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6889 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0387 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.6621 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.2643 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3864 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3726 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.5778 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.3534 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.6562 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.2631 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3983 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.369 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.5694 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.3604 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2754 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.032 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6916 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5808 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6088 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.3908 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.3171 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.7609 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.1038 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.604 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.5739 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.3912 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.3176 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.1065 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.7697 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4862 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9326 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0324 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.6433 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4164 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.2813 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0335 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.4927 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9193 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4221 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.2782 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6462 -DE/DX = 0.0 ! ! A43 A(7,19,21) 133.1051 -DE/DX = 0.0 ! ! A44 A(7,19,23) 111.0671 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.813 -DE/DX = 0.0 ! ! A46 A(9,20,22) 133.1123 -DE/DX = 0.0 ! ! A47 A(9,20,23) 111.066 -DE/DX = 0.0 ! ! A48 A(22,20,23) 115.8064 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.6273 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.248 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.6134 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.6702 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.0583 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6929 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.0235 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0178 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.6481 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.6532 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0229 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.9186 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.4852 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -61.3601 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.5762 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.9903 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 62.145 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.4753 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.9582 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -176.8035 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -55.0731 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.6107 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 65.9208 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.2262 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -60.3114 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -177.7799 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.3509 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 60.1114 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.357 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.2753 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -123.0689 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.6312 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.713 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.6362 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.0196 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.4882 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -176.9147 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 61.3575 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.9854 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.5881 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -62.1397 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.9619 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.4647 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 176.8076 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.569 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -65.9621 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 55.0434 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 60.2749 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 177.7438 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.2508 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -60.1423 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.3266 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.332 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.3813 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -121.6049 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.3948 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0125 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 117.0012 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 121.6035 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -117.0142 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0005 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -61.4077 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 120.092 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 60.7706 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -117.7297 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 179.5346 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) 1.0343 -DE/DX = 0.0 ! ! D68 D(3,9,20,22) 61.4331 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -120.0873 -DE/DX = 0.0 ! ! D70 D(7,9,20,22) -179.5132 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -1.0335 -DE/DX = 0.0 ! ! D72 D(10,9,20,22) -60.743 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 117.7367 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0156 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.9973 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.1596 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.9535 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0282 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8713 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.2086 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.8097 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0334 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) -1.7405 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) 179.4758 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) 1.7402 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) -179.4926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994147 0.672026 1.457504 2 6 0 -1.073999 1.289597 0.089951 3 6 0 -1.073742 -1.289781 0.090214 4 6 0 -0.993794 -0.671899 1.457597 5 1 0 -0.947941 1.315523 2.340584 6 1 0 -0.947598 -1.315154 2.340868 7 6 0 0.102890 0.774258 -0.751466 8 1 0 0.026856 1.181787 -1.793308 9 6 0 0.103063 -0.774431 -0.751340 10 1 0 0.026892 -1.182158 -1.793100 11 1 0 -1.064503 -2.407190 0.129088 12 1 0 -1.065045 2.407013 0.128556 13 6 0 -2.353948 -0.763443 -0.577795 14 1 0 -2.416312 -1.153844 -1.624912 15 1 0 -3.241803 -1.151562 -0.017601 16 6 0 -2.354159 0.762972 -0.577719 17 1 0 -2.417143 1.153561 -1.624718 18 1 0 -3.241813 1.150733 -0.016958 19 6 0 1.453701 1.142711 -0.182818 20 6 0 1.453908 -1.142547 -0.182665 21 8 0 2.001463 2.209616 0.039892 22 8 0 2.002120 -2.209248 0.039942 23 8 0 2.205138 0.000197 0.108007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502655 0.000000 3 C 2.392594 2.579378 0.000000 4 C 1.343925 2.392563 1.502633 0.000000 5 H 1.093642 2.254310 3.444939 2.175228 0.000000 6 H 2.175174 3.444900 2.254329 1.093654 2.630677 7 C 2.468500 1.535782 2.520545 2.859029 3.310285 8 H 3.445299 2.184072 3.296608 3.878951 4.249374 9 C 2.859213 2.520607 1.535796 2.468403 3.877179 10 H 3.879040 3.296576 2.183999 3.445170 4.927074 11 H 3.354283 3.697007 1.118123 2.186589 4.331616 12 H 2.186621 1.118119 3.697003 3.354270 2.469440 13 C 2.837618 2.509806 1.536944 2.449739 3.849142 14 H 3.854562 3.273067 2.182345 3.428949 4.896841 15 H 3.248595 3.266527 2.175136 2.731269 4.112098 16 C 2.449497 1.536856 2.509860 2.837598 3.286222 17 H 3.428832 2.182346 3.273475 3.854724 4.231833 18 H 2.730422 2.174886 3.266210 3.248060 3.293480 19 C 2.983984 2.546615 3.518456 3.460347 3.487880 20 C 3.460608 3.518517 2.546597 2.983826 4.263540 21 O 3.653421 3.210515 4.658884 4.391422 3.845981 22 O 4.391906 4.659070 3.210744 3.653586 5.140022 23 O 3.536654 3.523581 3.523552 3.536421 4.081224 6 7 8 9 10 6 H 0.000000 7 C 3.877074 0.000000 8 H 4.927037 1.121292 0.000000 9 C 3.310290 1.548689 2.217723 0.000000 10 H 4.249354 2.217733 2.363945 1.121297 0.000000 11 H 2.469450 3.501399 4.215143 2.191864 2.527183 12 H 4.331587 2.191894 2.527249 3.501468 4.215120 13 C 3.286457 2.903574 3.305998 2.463157 2.705677 14 H 4.232086 3.290420 3.384169 2.693387 2.449150 15 H 3.294316 3.928653 4.391103 3.445102 3.719906 16 C 3.849048 2.463211 2.705974 2.903738 3.306068 17 H 4.896937 2.693883 2.449970 3.291107 3.384855 18 H 4.111370 3.445036 3.720293 3.928584 4.391070 19 C 4.263371 1.511228 2.151997 2.413063 3.167619 20 C 3.487871 2.413074 3.167519 1.511186 2.152079 21 O 5.139597 2.508203 2.883770 3.624156 4.331619 22 O 3.846362 3.624184 4.331466 2.508236 2.883831 23 O 4.081123 2.399440 3.123470 2.399426 3.123608 11 12 13 14 15 11 H 0.000000 12 H 4.814203 0.000000 13 C 2.205506 3.494567 0.000000 14 H 2.544559 4.192884 1.119266 0.000000 15 H 2.517689 4.174098 1.119259 1.806901 0.000000 16 C 3.494670 2.205337 1.526415 2.185100 2.183366 17 H 4.193378 2.544264 2.185165 2.307405 2.928563 18 H 4.173826 2.517486 2.183326 2.928830 2.302295 19 C 4.363535 2.835400 4.276403 4.725548 5.228647 20 C 2.835297 4.363641 3.847027 4.130231 4.698620 21 O 5.542834 3.074134 5.309447 5.796652 6.228376 22 O 3.074298 5.543034 4.631121 4.838198 5.349836 23 O 4.060359 4.060454 4.673194 5.068789 5.568797 16 17 18 19 20 16 C 0.000000 17 H 1.119256 0.000000 18 H 1.119259 1.806926 0.000000 19 C 3.847070 4.130694 4.698450 0.000000 20 C 4.276499 4.726168 5.228422 2.285258 0.000000 21 O 4.630947 4.838415 5.349431 1.219807 3.403872 22 O 5.309686 5.797367 6.228286 3.403824 1.219812 23 O 4.673247 5.069326 5.568539 1.398061 1.398106 21 22 23 21 O 0.000000 22 O 4.418864 0.000000 23 O 2.219832 2.219797 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 -0.994147 0.672026 1.457504 2 6 0 -1.073999 1.289597 0.089951 3 6 0 -1.073742 -1.289781 0.090214 4 6 0 -0.993794 -0.671899 1.457597 5 1 0 -0.947941 1.315523 2.340584 6 1 0 -0.947598 -1.315154 2.340868 7 6 0 0.102890 0.774258 -0.751466 8 1 0 0.026856 1.181787 -1.793308 9 6 0 0.103063 -0.774431 -0.751340 10 1 0 0.026892 -1.182158 -1.793100 11 1 0 -1.064503 -2.407190 0.129088 12 1 0 -1.065045 2.407013 0.128556 13 6 0 -2.353948 -0.763443 -0.577795 14 1 0 -2.416312 -1.153844 -1.624912 15 1 0 -3.241803 -1.151562 -0.017601 16 6 0 -2.354159 0.762972 -0.577719 17 1 0 -2.417143 1.153561 -1.624718 18 1 0 -3.241813 1.150733 -0.016958 19 6 0 1.453701 1.142711 -0.182818 20 6 0 1.453908 -1.142547 -0.182665 21 8 0 2.001463 2.209616 0.039892 22 8 0 2.002120 -2.209248 0.039942 23 8 0 2.205138 0.000197 0.108007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073346 0.8808498 0.6588310 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RAM1|ZDO|C10H10O3|AS11511|05-Dec -2013|0||# opt=(calcfc,noeigen) am1 geom=connectivity||Title Card Requ ired||0,1|C,-0.99414708,0.67202605,1.45750411|C,-1.07399908,1.2895971, 0.08995101|C,-1.07374208,-1.2897811,0.09021401|C,-0.99379407,-0.671899 05,1.45759711|H,-0.94794107,1.3155231,2.34058418|H,-0.94759807,-1.3151 541,2.34086818|C,0.10289001,0.77425806,-0.75146606|H,0.026856,1.181787 09,-1.79330814|C,0.10306301,-0.77443106,-0.75134006|H,0.026892,-1.1821 5809,-1.79310014|H,-1.06450308,-2.40719018,0.12908801|H,-1.06504508,2. 40701318,0.12855601|C,-2.35394818,-0.76344306,-0.57779504|H,-2.4163121 8,-1.15384409,-1.62491212|H,-3.24180325,-1.15156209,-0.017601|C,-2.354 15918,0.76297206,-0.57771904|H,-2.41714318,1.15356109,-1.62471812|H,-3 .24181325,1.15073309,-0.016958|C,1.45370111,1.14271109,-0.18281801|C,1 .45390811,-1.14254709,-0.18266501|O,2.00146316,2.20961617,0.039892|O,2 .00212016,-2.20924817,0.039942|O,2.20513817,0.000197,0.10800701||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.1601708|RMSD=3.479e-009|RMSF=2.005 e-005|Dipole=-2.0841677,-0.0003462,-0.6937502|Polar=0.,0.,0.,0.,0.,0.| PG=C01 [X(C10H10O3)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 23:05:19 2013.