Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5804. 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 22-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-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 0.60029 0.67142 1.46947 C 0.72392 1.30244 0.09839 C 0.72391 -1.30234 0.09964 C 0.60049 -0.67 1.4701 H 0.52239 1.3107 2.33418 H 0.5228 -1.30835 2.33555 C 2.04023 0.77298 -0.53677 H 2.15643 1.16461 -1.56105 H 2.90165 1.1558 0.03876 C 2.04018 -0.77357 -0.5361 H 2.15629 -1.16614 -1.56004 H 2.9016 -1.15595 0.03972 H 0.70694 -2.40841 0.1457 H 0.70705 2.40854 0.14343 C -0.42777 -0.77973 -0.80229 H -0.40429 -1.2346 -1.8103 C -0.4276 0.77899 -0.80295 H -0.405 1.2331 -1.81118 O -1.72263 1.15188 -0.28373 O -1.72284 -1.15205 -0.2837 C -2.32505 0.00018 0.33572 H -3.38825 -0.00013 0.06076 H -2.10547 0.00001 1.41257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5545 estimate D2E/DX2 ! ! R5 R(2,14) 1.1071 estimate D2E/DX2 ! ! R6 R(2,17) 1.5532 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,10) 1.5545 estimate D2E/DX2 ! ! R9 R(3,13) 1.1072 estimate D2E/DX2 ! ! R10 R(3,15) 1.5534 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1027 estimate D2E/DX2 ! ! R13 R(7,9) 1.1045 estimate D2E/DX2 ! ! R14 R(7,10) 1.5466 estimate D2E/DX2 ! ! R15 R(10,11) 1.1027 estimate D2E/DX2 ! ! R16 R(10,12) 1.1045 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5587 estimate D2E/DX2 ! ! R19 R(15,20) 1.4439 estimate D2E/DX2 ! ! R20 R(17,18) 1.106 estimate D2E/DX2 ! ! R21 R(17,19) 1.4442 estimate D2E/DX2 ! ! R22 R(19,21) 1.4398 estimate D2E/DX2 ! ! R23 R(20,21) 1.4401 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6517 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0092 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.339 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.2856 estimate D2E/DX2 ! ! A5 A(1,2,14) 112.223 estimate D2E/DX2 ! ! A6 A(1,2,17) 108.932 estimate D2E/DX2 ! ! A7 A(7,2,14) 111.7037 estimate D2E/DX2 ! ! A8 A(7,2,17) 106.0154 estimate D2E/DX2 ! ! A9 A(14,2,17) 110.4271 estimate D2E/DX2 ! ! A10 A(4,3,10) 107.283 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.2261 estimate D2E/DX2 ! ! A12 A(4,3,15) 108.9385 estimate D2E/DX2 ! ! A13 A(10,3,13) 111.7046 estimate D2E/DX2 ! ! A14 A(10,3,15) 106.0153 estimate D2E/DX2 ! ! A15 A(13,3,15) 110.4194 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6549 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.329 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.016 estimate D2E/DX2 ! ! A19 A(2,7,8) 110.3523 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.2365 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.901 estimate D2E/DX2 ! ! A22 A(8,7,9) 106.1849 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.8274 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.2682 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.8994 estimate D2E/DX2 ! ! A26 A(3,10,11) 110.3542 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.235 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.8291 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.268 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.1845 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0263 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6695 estimate D2E/DX2 ! ! A33 A(3,15,20) 111.6972 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2574 estimate D2E/DX2 ! ! A35 A(16,15,20) 103.9052 estimate D2E/DX2 ! ! A36 A(17,15,20) 104.9577 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6855 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.0537 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.6636 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2658 estimate D2E/DX2 ! ! A41 A(15,17,19) 104.9487 estimate D2E/DX2 ! ! A42 A(18,17,19) 103.8894 estimate D2E/DX2 ! ! A43 A(17,19,21) 108.864 estimate D2E/DX2 ! ! A44 A(15,20,21) 108.8592 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2593 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3122 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7601 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2736 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7412 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0246 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -57.6411 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.2989 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 56.7025 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 122.3434 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -0.7166 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -123.313 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0163 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.9811 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9994 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0021 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 177.2661 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -66.354 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 54.7456 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -59.3541 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 57.0258 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 178.1254 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 60.9812 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 177.3611 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -61.5393 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -53.7714 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 178.2131 estimate D2E/DX2 ! ! D22 D(1,2,17,19) 62.1347 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 61.3961 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -66.6195 estimate D2E/DX2 ! ! D25 D(7,2,17,19) 177.3021 estimate D2E/DX2 ! ! D26 D(14,2,17,15) -177.442 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 54.5424 estimate D2E/DX2 ! ! D28 D(14,2,17,19) -61.536 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 57.6648 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -122.3328 estimate D2E/DX2 ! ! D31 D(13,3,4,1) -179.2739 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 0.7285 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -56.6806 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 123.3218 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -54.7414 estimate D2E/DX2 ! ! D36 D(4,3,10,11) -177.2642 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 66.3561 estimate D2E/DX2 ! ! D38 D(13,3,10,7) -178.1238 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 59.3533 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -57.0264 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 61.5498 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -60.9731 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -177.3528 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -178.2601 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 53.7693 estimate D2E/DX2 ! ! D46 D(4,3,15,20) -62.1577 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 66.5724 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -61.3982 estimate D2E/DX2 ! ! D49 D(10,3,15,20) -177.3252 estimate D2E/DX2 ! ! D50 D(13,3,15,16) -54.5862 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 177.4432 estimate D2E/DX2 ! ! D52 D(13,3,15,20) 61.5161 estimate D2E/DX2 ! ! D53 D(2,7,10,3) -0.0058 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 122.2357 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.4807 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -122.2449 estimate D2E/DX2 ! ! D57 D(8,7,10,11) -0.0034 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 117.2802 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.472 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -117.2865 estimate D2E/DX2 ! ! D61 D(9,7,10,12) -0.0029 estimate D2E/DX2 ! ! D62 D(3,15,17,2) -0.0015 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 126.7761 estimate D2E/DX2 ! ! D64 D(3,15,17,19) -120.0892 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -126.7223 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0553 estimate D2E/DX2 ! ! D67 D(16,15,17,19) 113.19 estimate D2E/DX2 ! ! D68 D(20,15,17,2) 120.1227 estimate D2E/DX2 ! ! D69 D(20,15,17,18) -113.0997 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 0.035 estimate D2E/DX2 ! ! D71 D(3,15,20,21) 103.8154 estimate D2E/DX2 ! ! D72 D(16,15,20,21) -135.2325 estimate D2E/DX2 ! ! D73 D(17,15,20,21) -14.9526 estimate D2E/DX2 ! ! D74 D(2,17,19,21) -103.8659 estimate D2E/DX2 ! ! D75 D(15,17,19,21) 14.8983 estimate D2E/DX2 ! ! D76 D(18,17,19,21) 135.1765 estimate D2E/DX2 ! ! D77 D(17,19,21,20) -24.4899 estimate D2E/DX2 ! ! D78 D(17,19,21,22) -139.0023 estimate D2E/DX2 ! ! D79 D(17,19,21,23) 94.1059 estimate D2E/DX2 ! ! D80 D(15,20,21,19) 24.5147 estimate D2E/DX2 ! ! D81 D(15,20,21,22) 139.0534 estimate D2E/DX2 ! ! D82 D(15,20,21,23) -94.0936 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.600294 0.671418 1.469471 2 6 0 0.723918 1.302440 0.098386 3 6 0 0.723912 -1.302340 0.099642 4 6 0 0.600494 -0.669997 1.470104 5 1 0 0.522385 1.310703 2.334178 6 1 0 0.522795 -1.308351 2.335546 7 6 0 2.040230 0.772979 -0.536771 8 1 0 2.156431 1.164612 -1.561049 9 1 0 2.901651 1.155802 0.038763 10 6 0 2.040178 -0.773572 -0.536100 11 1 0 2.156291 -1.166135 -1.560040 12 1 0 2.901599 -1.155949 0.039721 13 1 0 0.706941 -2.408407 0.145696 14 1 0 0.707049 2.408540 0.143432 15 6 0 -0.427772 -0.779734 -0.802294 16 1 0 -0.404288 -1.234596 -1.810297 17 6 0 -0.427603 0.778986 -0.802945 18 1 0 -0.404997 1.233103 -1.811180 19 8 0 -1.722628 1.151882 -0.283726 20 8 0 -1.722841 -1.152048 -0.283696 21 6 0 -2.325048 0.000176 0.335719 22 1 0 -3.388246 -0.000127 0.060763 23 1 0 -2.105473 0.000007 1.412571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514380 0.000000 3 C 2.405709 2.604780 0.000000 4 C 1.341415 2.405691 1.514350 0.000000 5 H 1.078181 2.244872 3.444090 2.162382 0.000000 6 H 2.162308 3.444062 2.244939 1.078204 2.619054 7 C 2.471586 1.554487 2.538634 2.860519 3.291709 8 H 3.442216 2.196546 3.300887 3.869705 4.226611 9 H 2.752780 2.183479 3.284618 3.267660 3.309657 10 C 2.860695 2.538688 1.554452 2.471492 3.858289 11 H 3.869840 3.300899 2.196544 3.442155 4.895846 12 H 3.267944 3.284724 2.183424 2.752677 4.124265 13 H 3.353964 3.711187 1.107155 2.188026 4.319177 14 H 2.188006 1.107145 3.711177 3.353923 2.457380 15 C 2.885079 2.544221 1.553377 2.496631 3.887182 16 H 3.924150 3.369343 2.219300 3.476980 4.951156 17 C 2.496401 1.553191 2.544124 2.885011 3.320654 18 H 3.476891 2.219392 3.369592 3.924236 4.248535 19 O 2.949663 2.480779 3.486508 3.433957 3.452351 20 O 3.434469 3.486707 2.481156 2.950606 4.237859 21 C 3.208362 3.323915 3.323919 3.208544 3.717418 22 H 4.282976 4.313698 4.313596 4.283108 4.709536 23 H 2.788406 3.380661 3.380135 2.788274 3.077811 6 7 8 9 10 6 H 0.000000 7 C 3.858076 0.000000 8 H 4.895688 1.102735 0.000000 9 H 4.123860 1.104463 1.764888 0.000000 10 C 3.291624 1.546551 2.195585 2.189769 0.000000 11 H 4.226597 2.195612 2.330747 2.916012 1.102743 12 H 3.309494 2.189763 2.915946 2.311751 1.104458 13 H 2.457535 3.516339 4.216689 4.187096 2.216992 14 H 4.319096 2.217004 2.559945 2.529147 3.516367 15 C 3.321002 2.927875 3.321791 3.941920 2.482272 16 H 4.248875 3.409970 3.517898 4.479091 2.794912 17 C 3.887204 2.482153 2.720416 3.454619 2.927727 18 H 4.951275 2.795526 2.574523 3.789747 3.410492 19 O 4.237364 3.790343 4.083970 4.635512 4.234356 20 O 3.453656 4.234440 4.695455 5.178424 3.790417 21 C 3.717763 4.518198 5.003728 5.361160 4.518180 22 H 4.709812 5.515713 5.893245 6.395269 5.515637 23 H 3.077576 4.645888 5.325650 5.319258 4.645661 11 12 13 14 15 11 H 0.000000 12 H 1.764886 0.000000 13 H 2.559959 2.529112 0.000000 14 H 4.216684 4.187169 4.816948 0.000000 15 C 2.720453 3.454741 2.199735 3.513874 0.000000 16 H 2.573690 3.789148 2.537434 4.280720 1.106129 17 C 3.321626 3.941782 3.513771 2.199662 1.558720 18 H 3.518467 4.479618 4.280930 2.537480 2.251640 19 O 4.695550 5.178241 4.331612 2.768571 2.382584 20 O 4.083738 4.635737 2.768873 4.331811 1.443872 21 C 5.003657 5.361164 3.876898 3.876958 2.345845 22 H 5.893086 6.395195 4.751587 4.751837 3.180733 23 H 5.325311 5.318996 3.913452 3.914336 2.885880 16 17 18 19 20 16 H 0.000000 17 C 2.251625 0.000000 18 H 2.467699 1.106016 0.000000 19 O 3.124695 1.444206 2.018877 0.000000 20 O 2.018888 2.382468 3.123918 2.303930 0.000000 21 C 3.133587 2.345932 3.133031 1.439809 1.440121 22 H 3.732129 3.180946 3.731595 2.054284 2.054056 23 H 3.847746 2.886272 3.847690 2.085859 2.085895 21 22 23 21 C 0.000000 22 H 1.098176 0.000000 23 H 1.099010 1.863570 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.600294 -0.671418 1.469471 2 6 0 -0.723918 -1.302440 0.098386 3 6 0 -0.723912 1.302340 0.099642 4 6 0 -0.600494 0.669997 1.470104 5 1 0 -0.522385 -1.310703 2.334178 6 1 0 -0.522795 1.308351 2.335546 7 6 0 -2.040230 -0.772979 -0.536771 8 1 0 -2.156431 -1.164612 -1.561049 9 1 0 -2.901651 -1.155802 0.038763 10 6 0 -2.040178 0.773572 -0.536100 11 1 0 -2.156291 1.166135 -1.560040 12 1 0 -2.901599 1.155949 0.039721 13 1 0 -0.706941 2.408407 0.145696 14 1 0 -0.707049 -2.408540 0.143432 15 6 0 0.427772 0.779734 -0.802294 16 1 0 0.404288 1.234596 -1.810297 17 6 0 0.427603 -0.778986 -0.802945 18 1 0 0.404997 -1.233103 -1.811180 19 8 0 1.722628 -1.151882 -0.283726 20 8 0 1.722841 1.152048 -0.283696 21 6 0 2.325048 -0.000176 0.335719 22 1 0 3.388246 0.000128 0.060763 23 1 0 2.105473 -0.000007 1.412571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268652 1.1690881 1.0616954 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4112408193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.597631556 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14381 -19.14381 -10.27128 -10.24018 -10.24000 Alpha occ. eigenvalues -- -10.19494 -10.19491 -10.18969 -10.18950 -10.18457 Alpha occ. eigenvalues -- -10.18374 -1.06258 -0.97527 -0.86235 -0.74944 Alpha occ. eigenvalues -- -0.74909 -0.74101 -0.63553 -0.60858 -0.59272 Alpha occ. eigenvalues -- -0.59187 -0.52506 -0.49615 -0.49559 -0.47680 Alpha occ. eigenvalues -- -0.46052 -0.42976 -0.42412 -0.41194 -0.39935 Alpha occ. eigenvalues -- -0.38803 -0.37960 -0.37532 -0.34926 -0.34132 Alpha occ. eigenvalues -- -0.31722 -0.30619 -0.30420 -0.26371 -0.25414 Alpha occ. eigenvalues -- -0.23245 Alpha virt. eigenvalues -- 0.01357 0.07635 0.09004 0.11832 0.12010 Alpha virt. eigenvalues -- 0.13784 0.13844 0.14082 0.15895 0.15985 Alpha virt. eigenvalues -- 0.16372 0.18072 0.18333 0.19299 0.20191 Alpha virt. eigenvalues -- 0.20937 0.21903 0.22484 0.23173 0.23842 Alpha virt. eigenvalues -- 0.25268 0.28518 0.30434 0.34158 0.40661 Alpha virt. eigenvalues -- 0.40924 0.47668 0.50477 0.52287 0.52811 Alpha virt. eigenvalues -- 0.53398 0.55597 0.55971 0.57945 0.59497 Alpha virt. eigenvalues -- 0.60061 0.61222 0.63361 0.64045 0.65135 Alpha virt. eigenvalues -- 0.67686 0.68225 0.69709 0.72222 0.74124 Alpha virt. eigenvalues -- 0.78796 0.79183 0.80074 0.80825 0.82026 Alpha virt. eigenvalues -- 0.82821 0.83074 0.83761 0.84585 0.84607 Alpha virt. eigenvalues -- 0.86791 0.87898 0.88295 0.90117 0.91688 Alpha virt. eigenvalues -- 0.92950 0.93213 0.95620 0.97114 1.00582 Alpha virt. eigenvalues -- 1.04001 1.07713 1.09473 1.12348 1.14869 Alpha virt. eigenvalues -- 1.18271 1.20176 1.24043 1.26802 1.27040 Alpha virt. eigenvalues -- 1.37517 1.37574 1.42684 1.44244 1.46930 Alpha virt. eigenvalues -- 1.52449 1.53633 1.61523 1.61982 1.64046 Alpha virt. eigenvalues -- 1.64299 1.65072 1.68355 1.71257 1.71547 Alpha virt. eigenvalues -- 1.74674 1.75582 1.77993 1.78740 1.83142 Alpha virt. eigenvalues -- 1.85291 1.87459 1.89409 1.89649 1.91528 Alpha virt. eigenvalues -- 1.93848 1.94644 1.95971 1.96523 1.96631 Alpha virt. eigenvalues -- 2.00378 2.01577 2.03292 2.03498 2.04037 Alpha virt. eigenvalues -- 2.08576 2.10512 2.10605 2.15993 2.18550 Alpha virt. eigenvalues -- 2.20899 2.22598 2.23327 2.27455 2.28784 Alpha virt. eigenvalues -- 2.29859 2.34437 2.34783 2.35285 2.36710 Alpha virt. eigenvalues -- 2.40006 2.41676 2.43605 2.44904 2.46653 Alpha virt. eigenvalues -- 2.47414 2.47715 2.51432 2.54025 2.56587 Alpha virt. eigenvalues -- 2.57656 2.58449 2.61203 2.61668 2.63113 Alpha virt. eigenvalues -- 2.64317 2.64551 2.70241 2.71915 2.73637 Alpha virt. eigenvalues -- 2.74865 2.76245 2.76641 2.77044 2.80014 Alpha virt. eigenvalues -- 2.82611 2.83777 2.87999 2.90342 2.90674 Alpha virt. eigenvalues -- 2.92131 2.95416 3.00204 3.00756 3.09737 Alpha virt. eigenvalues -- 3.22300 3.23200 3.28324 3.29337 3.31521 Alpha virt. eigenvalues -- 3.34378 3.38456 3.40568 3.40735 3.41042 Alpha virt. eigenvalues -- 3.44918 3.53658 3.70186 4.04657 4.26537 Alpha virt. eigenvalues -- 4.32320 4.40253 4.45820 4.57897 4.63320 Alpha virt. eigenvalues -- 4.70337 4.77458 4.85367 5.17518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902007 0.357424 -0.045729 0.652408 0.380125 -0.045307 2 C 0.357424 5.045615 0.005025 -0.045736 -0.042622 0.004986 3 C -0.045729 0.005025 5.045948 0.357383 0.004985 -0.042619 4 C 0.652408 -0.045736 0.357383 4.902054 -0.045300 0.380116 5 H 0.380125 -0.042622 0.004985 -0.045300 0.621772 -0.006387 6 H -0.045307 0.004986 -0.042619 0.380116 -0.006387 0.621794 7 C -0.033964 0.325283 -0.044861 -0.030717 0.002830 -0.000014 8 H 0.005170 -0.034651 0.001141 0.001074 -0.000201 0.000020 9 H -0.005093 -0.025250 0.001631 0.002141 0.000664 -0.000020 10 C -0.030727 -0.044840 0.325217 -0.033965 -0.000014 0.002832 11 H 0.001074 0.001137 -0.034657 0.005170 0.000020 -0.000201 12 H 0.002142 0.001630 -0.025248 -0.005096 -0.000020 0.000664 13 H 0.006185 0.000010 0.378964 -0.035987 -0.000133 -0.006587 14 H -0.035991 0.378976 0.000010 0.006186 -0.006587 -0.000133 15 C -0.027040 -0.048764 0.338383 -0.027822 0.000151 0.002059 16 H 0.000722 0.002684 -0.056119 0.005449 0.000017 -0.000176 17 C -0.027851 0.338422 -0.048773 -0.027051 0.002060 0.000151 18 H 0.005447 -0.056053 0.002687 0.000721 -0.000176 0.000017 19 O 0.006059 -0.051164 0.000119 -0.001024 0.000225 -0.000029 20 O -0.001021 0.000129 -0.051145 0.006047 -0.000029 0.000224 21 C -0.000795 -0.000582 -0.000592 -0.000792 -0.000171 -0.000172 22 H 0.000417 -0.000375 -0.000374 0.000416 -0.000003 -0.000003 23 H 0.001909 0.002850 0.002853 0.001924 0.000448 0.000449 7 8 9 10 11 12 1 C -0.033964 0.005170 -0.005093 -0.030727 0.001074 0.002142 2 C 0.325283 -0.034651 -0.025250 -0.044840 0.001137 0.001630 3 C -0.044861 0.001141 0.001631 0.325217 -0.034657 -0.025248 4 C -0.030717 0.001074 0.002141 -0.033965 0.005170 -0.005096 5 H 0.002830 -0.000201 0.000664 -0.000014 0.000020 -0.000020 6 H -0.000014 0.000020 -0.000020 0.002832 -0.000201 0.000664 7 C 5.010453 0.369009 0.373731 0.352949 -0.033166 -0.031916 8 H 0.369009 0.643533 -0.038055 -0.033168 -0.010531 0.004699 9 H 0.373731 -0.038055 0.627454 -0.031917 0.004699 -0.012645 10 C 0.352949 -0.033168 -0.031917 5.010452 0.369012 0.373733 11 H -0.033166 -0.010531 0.004699 0.369012 0.643531 -0.038056 12 H -0.031916 0.004699 -0.012645 0.373733 -0.038056 0.627457 13 H 0.005259 -0.000153 -0.000136 -0.034395 -0.002161 -0.002902 14 H -0.034401 -0.002162 -0.002899 0.005259 -0.000153 -0.000136 15 C -0.014505 0.001433 0.000238 -0.037350 -0.005484 0.003785 16 H 0.000386 -0.000348 0.000021 -0.000599 0.005170 -0.000212 17 C -0.037381 -0.005482 0.003787 -0.014505 0.001434 0.000238 18 H -0.000600 0.005161 -0.000212 0.000386 -0.000348 0.000021 19 O 0.002940 0.000059 -0.000068 0.000231 0.000001 0.000001 20 O 0.000231 0.000001 0.000001 0.002937 0.000060 -0.000068 21 C -0.000046 -0.000005 0.000002 -0.000045 -0.000005 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000111 -0.000003 0.000002 -0.000111 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.006185 -0.035991 -0.027040 0.000722 -0.027851 0.005447 2 C 0.000010 0.378976 -0.048764 0.002684 0.338422 -0.056053 3 C 0.378964 0.000010 0.338383 -0.056119 -0.048773 0.002687 4 C -0.035987 0.006186 -0.027822 0.005449 -0.027051 0.000721 5 H -0.000133 -0.006587 0.000151 0.000017 0.002060 -0.000176 6 H -0.006587 -0.000133 0.002059 -0.000176 0.000151 0.000017 7 C 0.005259 -0.034401 -0.014505 0.000386 -0.037381 -0.000600 8 H -0.000153 -0.002162 0.001433 -0.000348 -0.005482 0.005161 9 H -0.000136 -0.002899 0.000238 0.000021 0.003787 -0.000212 10 C -0.034395 0.005259 -0.037350 -0.000599 -0.014505 0.000386 11 H -0.002161 -0.000153 -0.005484 0.005170 0.001434 -0.000348 12 H -0.002902 -0.000136 0.003785 -0.000212 0.000238 0.000021 13 H 0.637791 0.000001 -0.035310 -0.004348 0.005132 -0.000151 14 H 0.000001 0.637778 0.005130 -0.000151 -0.035303 -0.004352 15 C -0.035310 0.005130 4.854517 0.375965 0.323318 -0.032172 16 H -0.004348 -0.000151 0.375965 0.647316 -0.032177 -0.005644 17 C 0.005132 -0.035303 0.323318 -0.032177 4.854897 0.375961 18 H -0.000151 -0.004352 -0.032172 -0.005644 0.375961 0.647187 19 O -0.000061 0.000406 -0.034849 0.002216 0.231370 -0.042216 20 O 0.000410 -0.000061 0.231485 -0.042225 -0.034899 0.002216 21 C -0.000347 -0.000346 -0.052691 0.006113 -0.052723 0.006109 22 H -0.000002 -0.000002 0.003371 0.000122 0.003365 0.000123 23 H 0.000111 0.000110 0.000569 -0.000472 0.000589 -0.000472 19 20 21 22 23 1 C 0.006059 -0.001021 -0.000795 0.000417 0.001909 2 C -0.051164 0.000129 -0.000582 -0.000375 0.002850 3 C 0.000119 -0.051145 -0.000592 -0.000374 0.002853 4 C -0.001024 0.006047 -0.000792 0.000416 0.001924 5 H 0.000225 -0.000029 -0.000171 -0.000003 0.000448 6 H -0.000029 0.000224 -0.000172 -0.000003 0.000449 7 C 0.002940 0.000231 -0.000046 0.000013 -0.000111 8 H 0.000059 0.000001 -0.000005 0.000000 -0.000003 9 H -0.000068 0.000001 0.000002 0.000000 0.000002 10 C 0.000231 0.002937 -0.000045 0.000013 -0.000111 11 H 0.000001 0.000060 -0.000005 0.000000 -0.000003 12 H 0.000001 -0.000068 0.000002 0.000000 0.000002 13 H -0.000061 0.000410 -0.000347 -0.000002 0.000111 14 H 0.000406 -0.000061 -0.000346 -0.000002 0.000110 15 C -0.034849 0.231485 -0.052691 0.003371 0.000569 16 H 0.002216 -0.042225 0.006113 0.000122 -0.000472 17 C 0.231370 -0.034899 -0.052723 0.003365 0.000589 18 H -0.042216 0.002216 0.006109 0.000123 -0.000472 19 O 8.297850 -0.048773 0.253197 -0.033000 -0.049085 20 O -0.048773 8.297906 0.253061 -0.032999 -0.049057 21 C 0.253197 0.253061 4.545878 0.373369 0.364247 22 H -0.033000 -0.032999 0.373369 0.641501 -0.059897 23 H -0.049085 -0.049057 0.364247 -0.059897 0.687997 Mulliken charges: 1 1 C -0.067569 2 C -0.114136 3 C -0.114229 4 C -0.067601 5 H 0.088344 6 H 0.088334 7 C -0.181403 8 H 0.093461 9 H 0.101925 10 C -0.181382 11 H 0.093459 12 H 0.101925 13 H 0.088809 14 H 0.088821 15 C 0.175583 16 H 0.096290 17 C 0.175419 18 H 0.096359 19 O -0.534407 20 O -0.534430 21 C 0.307333 22 H 0.103945 23 H 0.095150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020775 2 C -0.025315 3 C -0.025420 4 C 0.020733 7 C 0.013983 10 C 0.014002 15 C 0.271873 17 C 0.271778 19 O -0.534407 20 O -0.534430 21 C 0.506427 Electronic spatial extent (au): = 1341.4859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7134 Y= -0.0005 Z= 0.1885 Tot= 1.7237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1059 YY= -66.7311 ZZ= -62.0428 XY= -0.0013 XZ= 2.0897 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1460 YY= -1.7712 ZZ= 2.9172 XY= -0.0013 XZ= 2.0897 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.6734 YYY= -0.0060 ZZZ= -2.0350 XYY= -6.9772 XXY= -0.0024 XXZ= 3.5162 XZZ= 5.4418 YZZ= -0.0002 YYZ= 1.8105 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.4117 YYYY= -450.3831 ZZZZ= -350.7708 XXXY= -0.0041 XXXZ= 5.6205 YYYX= 0.0030 YYYZ= -0.0082 ZZZX= -2.1638 ZZZY= 0.0073 XXYY= -251.5557 XXZZ= -221.5373 YYZZ= -128.1044 XXYZ= 0.0029 YYXZ= -1.1904 ZZXY= -0.0057 N-N= 6.734112408193D+02 E-N=-2.512085694725D+03 KE= 4.958223390762D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000483772 -0.002856199 -0.006433450 2 6 0.001191891 0.001796228 -0.004323075 3 6 0.001134362 -0.001820414 -0.004326629 4 6 -0.000534653 0.002851422 -0.006390206 5 1 -0.000476116 -0.000521270 0.006891101 6 1 -0.000481479 0.000524969 0.006871460 7 6 0.009052944 0.008511690 -0.000846649 8 1 -0.001667281 -0.001027425 0.003419789 9 1 -0.005468331 -0.001462049 -0.003401238 10 6 0.009049660 -0.008506792 -0.000844057 11 1 -0.001669158 0.001034551 0.003421922 12 1 -0.005464501 0.001459531 -0.003401529 13 1 -0.000203737 0.009153061 -0.001306530 14 1 -0.000210457 -0.009149914 -0.001305924 15 6 -0.013306359 -0.006387518 0.003497063 16 1 0.006797406 0.005626504 0.005066812 17 6 -0.013501814 0.006415180 0.003596669 18 1 0.006833471 -0.005600174 0.005012859 19 8 -0.001959149 -0.011821411 0.005404410 20 8 -0.002021996 0.011851522 0.005480499 21 6 0.019669161 -0.000117319 -0.023035242 22 1 0.001249314 0.000032390 0.008171512 23 1 -0.007529406 0.000013438 -0.001219567 ------------------------------------------------------------------- Cartesian Forces: Max 0.023035242 RMS 0.006488966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013684600 RMS 0.002952186 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04521 0.04908 0.04912 Eigenvalues --- 0.04917 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07752 0.07843 0.07857 0.08366 Eigenvalues --- 0.08524 0.08781 0.09459 0.10154 0.10226 Eigenvalues --- 0.11378 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16725 0.18435 0.20526 0.23535 0.24175 Eigenvalues --- 0.25531 0.25752 0.27097 0.27427 0.28074 Eigenvalues --- 0.30086 0.32903 0.32904 0.33013 0.33026 Eigenvalues --- 0.33193 0.33194 0.33381 0.33381 0.33792 Eigenvalues --- 0.33885 0.35835 0.36039 0.36212 0.36215 Eigenvalues --- 0.38996 0.39098 0.50949 RFO step: Lambda=-7.61379992D-03 EMin= 3.63908583D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03130493 RMS(Int)= 0.00078839 Iteration 2 RMS(Cart)= 0.00074936 RMS(Int)= 0.00032009 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00032009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86176 -0.00017 0.00000 -0.00196 -0.00210 2.85966 R2 2.53491 -0.00499 0.00000 -0.01053 -0.01087 2.52404 R3 2.03747 0.00525 0.00000 0.01420 0.01420 2.05167 R4 2.93756 0.00081 0.00000 0.00428 0.00427 2.94183 R5 2.09220 -0.00919 0.00000 -0.02730 -0.02730 2.06490 R6 2.93511 -0.00286 0.00000 -0.01020 -0.01008 2.92503 R7 2.86171 -0.00017 0.00000 -0.00194 -0.00208 2.85963 R8 2.93749 0.00082 0.00000 0.00432 0.00432 2.94181 R9 2.09222 -0.00920 0.00000 -0.02731 -0.02731 2.06491 R10 2.93546 -0.00290 0.00000 -0.01039 -0.01028 2.92518 R11 2.03751 0.00524 0.00000 0.01417 0.01417 2.05168 R12 2.08387 -0.00372 0.00000 -0.01089 -0.01089 2.07298 R13 2.08713 -0.00654 0.00000 -0.01927 -0.01927 2.06786 R14 2.92256 0.00266 0.00000 0.01323 0.01322 2.93578 R15 2.08388 -0.00372 0.00000 -0.01090 -0.01090 2.07298 R16 2.08712 -0.00654 0.00000 -0.01926 -0.01926 2.06786 R17 2.09028 -0.00679 0.00000 -0.02009 -0.02009 2.07019 R18 2.94555 -0.00419 0.00000 -0.01648 -0.01630 2.92925 R19 2.72852 -0.00579 0.00000 -0.01473 -0.01478 2.71374 R20 2.09007 -0.00673 0.00000 -0.01992 -0.01992 2.07015 R21 2.72915 -0.00586 0.00000 -0.01495 -0.01499 2.71416 R22 2.72084 -0.01361 0.00000 -0.03308 -0.03294 2.68790 R23 2.72143 -0.01368 0.00000 -0.03330 -0.03315 2.68828 R24 2.07525 -0.00326 0.00000 -0.00940 -0.00940 2.06586 R25 2.07683 -0.00270 0.00000 -0.00781 -0.00781 2.06902 A1 2.00105 -0.00008 0.00000 -0.00597 -0.00594 1.99512 A2 2.07710 0.00464 0.00000 0.03042 0.03040 2.10751 A3 2.20503 -0.00456 0.00000 -0.02445 -0.02447 2.18056 A4 1.87249 0.00143 0.00000 0.01376 0.01376 1.88625 A5 1.95866 0.00059 0.00000 0.00273 0.00263 1.96129 A6 1.90122 -0.00121 0.00000 0.00083 0.00089 1.90212 A7 1.94960 -0.00170 0.00000 -0.01087 -0.01084 1.93876 A8 1.85032 0.00151 0.00000 0.00721 0.00710 1.85742 A9 1.92732 -0.00053 0.00000 -0.01256 -0.01263 1.91469 A10 1.87244 0.00143 0.00000 0.01384 0.01385 1.88629 A11 1.95872 0.00058 0.00000 0.00269 0.00259 1.96130 A12 1.90134 -0.00121 0.00000 0.00080 0.00086 1.90220 A13 1.94961 -0.00169 0.00000 -0.01085 -0.01083 1.93879 A14 1.85032 0.00150 0.00000 0.00711 0.00700 1.85732 A15 1.92718 -0.00053 0.00000 -0.01249 -0.01256 1.91462 A16 2.00111 -0.00009 0.00000 -0.00601 -0.00598 1.99512 A17 2.20486 -0.00454 0.00000 -0.02435 -0.02436 2.18049 A18 2.07722 0.00463 0.00000 0.03036 0.03034 2.10757 A19 1.92601 -0.00035 0.00000 -0.01024 -0.01028 1.91573 A20 1.90654 0.00022 0.00000 0.00184 0.00190 1.90843 A21 1.91813 -0.00159 0.00000 -0.01079 -0.01080 1.90733 A22 1.85328 -0.00008 0.00000 0.00479 0.00475 1.85803 A23 1.93430 0.00067 0.00000 0.00213 0.00202 1.93632 A24 1.92454 0.00119 0.00000 0.01293 0.01287 1.93741 A25 1.91811 -0.00158 0.00000 -0.01075 -0.01076 1.90735 A26 1.92604 -0.00035 0.00000 -0.01028 -0.01033 1.91572 A27 1.90651 0.00022 0.00000 0.00189 0.00194 1.90845 A28 1.93433 0.00066 0.00000 0.00207 0.00196 1.93630 A29 1.92454 0.00119 0.00000 0.01294 0.01288 1.93742 A30 1.85327 -0.00008 0.00000 0.00479 0.00476 1.85803 A31 1.95523 -0.00289 0.00000 -0.03973 -0.04122 1.91401 A32 1.91409 0.00012 0.00000 -0.00353 -0.00364 1.91046 A33 1.94948 0.00282 0.00000 0.03576 0.03566 1.98515 A34 1.99417 -0.00029 0.00000 -0.03032 -0.03165 1.96251 A35 1.81349 0.00204 0.00000 0.04308 0.04387 1.85736 A36 1.83186 -0.00142 0.00000 0.00237 0.00214 1.83400 A37 1.91437 0.00009 0.00000 -0.00367 -0.00379 1.91058 A38 1.95571 -0.00290 0.00000 -0.03992 -0.04142 1.91429 A39 1.94890 0.00284 0.00000 0.03608 0.03599 1.98488 A40 1.99432 -0.00028 0.00000 -0.03039 -0.03174 1.96258 A41 1.83170 -0.00142 0.00000 0.00240 0.00217 1.83387 A42 1.81321 0.00205 0.00000 0.04324 0.04404 1.85725 A43 1.90003 -0.00066 0.00000 -0.01031 -0.01008 1.88995 A44 1.89995 -0.00066 0.00000 -0.01031 -0.01009 1.88987 A45 1.85457 0.00437 0.00000 0.02544 0.02513 1.87970 A46 1.87295 0.00109 0.00000 0.01749 0.01682 1.88977 A47 1.91567 0.00083 0.00000 0.00845 0.00820 1.92387 A48 1.87228 0.00114 0.00000 0.01794 0.01727 1.88955 A49 1.91534 0.00085 0.00000 0.00865 0.00840 1.92375 A50 2.02501 -0.00730 0.00000 -0.06991 -0.06989 1.95512 D1 -1.00603 -0.00104 0.00000 -0.00782 -0.00787 -1.01390 D2 3.12936 -0.00028 0.00000 -0.00542 -0.00549 3.12386 D3 0.98964 0.00086 0.00000 0.00813 0.00816 0.99780 D4 2.13529 -0.00099 0.00000 -0.00994 -0.00999 2.12531 D5 -0.01251 -0.00023 0.00000 -0.00754 -0.00761 -0.02012 D6 -2.15222 0.00091 0.00000 0.00601 0.00604 -2.14618 D7 -0.00028 0.00001 0.00000 0.00038 0.00038 0.00009 D8 3.14126 0.00005 0.00000 -0.00234 -0.00225 3.13901 D9 -3.14158 -0.00005 0.00000 0.00268 0.00259 -3.13899 D10 -0.00004 0.00000 0.00000 -0.00005 -0.00004 -0.00008 D11 3.09388 -0.00029 0.00000 -0.00627 -0.00610 3.08778 D12 -1.15810 -0.00045 0.00000 -0.00526 -0.00513 -1.16323 D13 0.95549 0.00017 0.00000 0.00510 0.00515 0.96064 D14 -1.03592 0.00034 0.00000 -0.00039 -0.00039 -1.03632 D15 0.99529 0.00018 0.00000 0.00062 0.00057 0.99586 D16 3.10887 0.00080 0.00000 0.01099 0.01086 3.11973 D17 1.06432 -0.00031 0.00000 -0.01727 -0.01737 1.04695 D18 3.09554 -0.00047 0.00000 -0.01626 -0.01641 3.07913 D19 -1.07406 0.00015 0.00000 -0.00589 -0.00612 -1.08018 D20 -0.93849 -0.00088 0.00000 -0.00963 -0.00958 -0.94807 D21 3.11040 0.00166 0.00000 0.06435 0.06369 -3.10909 D22 1.08445 -0.00089 0.00000 0.01237 0.01250 1.09695 D23 1.07156 0.00097 0.00000 0.01044 0.01059 1.08215 D24 -1.16273 0.00351 0.00000 0.08441 0.08386 -1.07887 D25 3.09451 0.00096 0.00000 0.03243 0.03267 3.12717 D26 -3.09695 -0.00045 0.00000 -0.00532 -0.00520 -3.10214 D27 0.95194 0.00209 0.00000 0.06866 0.06807 1.02002 D28 -1.07401 -0.00046 0.00000 0.01668 0.01688 -1.05712 D29 1.00644 0.00103 0.00000 0.00727 0.00732 1.01376 D30 -2.13511 0.00099 0.00000 0.00978 0.00983 -2.12528 D31 -3.12892 0.00026 0.00000 0.00492 0.00500 -3.12392 D32 0.01271 0.00022 0.00000 0.00743 0.00751 0.02022 D33 -0.98926 -0.00087 0.00000 -0.00859 -0.00862 -0.99788 D34 2.15237 -0.00091 0.00000 -0.00608 -0.00611 2.14626 D35 -0.95542 -0.00017 0.00000 -0.00517 -0.00522 -0.96064 D36 -3.09384 0.00029 0.00000 0.00628 0.00610 -3.08774 D37 1.15813 0.00045 0.00000 0.00527 0.00514 1.16327 D38 -3.10885 -0.00080 0.00000 -0.01107 -0.01094 -3.11979 D39 1.03591 -0.00034 0.00000 0.00038 0.00038 1.03629 D40 -0.99530 -0.00018 0.00000 -0.00063 -0.00058 -0.99588 D41 1.07425 -0.00015 0.00000 0.00578 0.00601 1.08026 D42 -1.06418 0.00031 0.00000 0.01723 0.01733 -1.04685 D43 -3.09539 0.00047 0.00000 0.01622 0.01637 -3.07902 D44 -3.11122 -0.00165 0.00000 -0.06417 -0.06352 3.10845 D45 0.93845 0.00087 0.00000 0.00936 0.00932 0.94777 D46 -1.08486 0.00088 0.00000 -0.01250 -0.01263 -1.09749 D47 1.16191 -0.00350 0.00000 -0.08427 -0.08372 1.07819 D48 -1.07160 -0.00098 0.00000 -0.01074 -0.01089 -1.08249 D49 -3.09491 -0.00097 0.00000 -0.03260 -0.03283 -3.12774 D50 -0.95271 -0.00208 0.00000 -0.06851 -0.06793 -1.02064 D51 3.09697 0.00044 0.00000 0.00502 0.00490 3.10187 D52 1.07366 0.00045 0.00000 -0.01684 -0.01704 1.05662 D53 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D54 2.13341 -0.00107 0.00000 -0.01877 -0.01875 2.11466 D55 -2.10278 -0.00002 0.00000 -0.00359 -0.00352 -2.10631 D56 -2.13358 0.00107 0.00000 0.01892 0.01890 -2.11467 D57 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D58 2.04693 0.00105 0.00000 0.01522 0.01527 2.06220 D59 2.10263 0.00002 0.00000 0.00371 0.00365 2.10628 D60 -2.04704 -0.00105 0.00000 -0.01516 -0.01521 -2.06225 D61 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D62 -0.00003 0.00001 0.00000 0.00025 0.00025 0.00022 D63 2.21266 -0.00404 0.00000 -0.08042 -0.08006 2.13260 D64 -2.09595 -0.00258 0.00000 -0.04182 -0.04169 -2.13764 D65 -2.21172 0.00404 0.00000 0.08042 0.08005 -2.13167 D66 0.00096 -0.00001 0.00000 -0.00026 -0.00026 0.00071 D67 1.97554 0.00145 0.00000 0.03834 0.03811 2.01365 D68 2.09654 0.00259 0.00000 0.04201 0.04187 2.13841 D69 -1.97396 -0.00146 0.00000 -0.03867 -0.03844 -2.01240 D70 0.00061 0.00000 0.00000 -0.00007 -0.00007 0.00054 D71 1.81192 0.00149 0.00000 0.03001 0.03011 1.84203 D72 -2.36025 0.00076 0.00000 0.02763 0.02840 -2.33185 D73 -0.26097 0.00073 0.00000 0.01410 0.01385 -0.24712 D74 -1.81280 -0.00147 0.00000 -0.02991 -0.03001 -1.84281 D75 0.26002 -0.00073 0.00000 -0.01401 -0.01375 0.24627 D76 2.35928 -0.00075 0.00000 -0.02753 -0.02832 2.33096 D77 -0.42743 -0.00026 0.00000 0.01656 0.01641 -0.41102 D78 -2.42605 -0.00415 0.00000 -0.02417 -0.02457 -2.45062 D79 1.64246 0.00368 0.00000 0.04574 0.04588 1.68834 D80 0.42786 0.00025 0.00000 -0.01662 -0.01646 0.41140 D81 2.42694 0.00411 0.00000 0.02378 0.02420 2.45114 D82 -1.64224 -0.00367 0.00000 -0.04565 -0.04580 -1.68805 Item Value Threshold Converged? Maximum Force 0.013685 0.000450 NO RMS Force 0.002952 0.000300 NO Maximum Displacement 0.171530 0.001800 NO RMS Displacement 0.031358 0.001200 NO Predicted change in Energy=-4.146977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620794 0.668577 1.484402 2 6 0 0.729293 1.290926 0.109306 3 6 0 0.729195 -1.290767 0.110568 4 6 0 0.620677 -0.667087 1.485038 5 1 0 0.553082 1.290755 2.371559 6 1 0 0.552922 -1.288353 2.372837 7 6 0 2.041604 0.776478 -0.551486 8 1 0 2.120701 1.168073 -1.573126 9 1 0 2.902378 1.168962 -0.001542 10 6 0 2.041537 -0.777067 -0.550717 11 1 0 2.120583 -1.169651 -1.571983 12 1 0 2.902292 -1.169091 -0.000414 13 1 0 0.708399 -2.382681 0.146451 14 1 0 0.708628 2.382872 0.144153 15 6 0 -0.435078 -0.775354 -0.769732 16 1 0 -0.347919 -1.193947 -1.778341 17 6 0 -0.435071 0.774739 -0.770281 18 1 0 -0.348625 1.192673 -1.779204 19 8 0 -1.734647 1.148420 -0.286197 20 8 0 -1.734679 -1.148795 -0.286177 21 6 0 -2.342690 -0.000051 0.292127 22 1 0 -3.401863 -0.000148 0.021486 23 1 0 -2.196243 -0.000089 1.377166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513268 0.000000 3 C 2.395454 2.581693 0.000000 4 C 1.335664 2.395464 1.513249 0.000000 5 H 1.085697 2.269106 3.436183 2.150264 0.000000 6 H 2.150232 3.436184 2.269128 1.085702 2.579107 7 C 2.484991 1.556748 2.536580 2.872341 3.320297 8 H 3.442048 2.186707 3.288923 3.869141 4.246531 9 H 2.768401 2.179327 3.284138 3.284381 3.341502 10 C 2.872300 2.536575 1.556737 2.485003 3.876994 11 H 3.869100 3.288900 2.186688 3.442043 4.905322 12 H 3.284347 3.284151 2.179329 2.768455 4.146792 13 H 3.332861 3.673854 1.092701 2.177791 4.297600 14 H 2.177795 1.092698 3.673851 3.332861 2.485610 15 C 2.877659 2.529423 1.547937 2.492053 3.887541 16 H 3.879806 3.301241 2.176585 3.444619 4.920083 17 C 2.491931 1.547858 2.529372 2.877487 3.333749 18 H 3.444645 2.176702 3.301577 3.879888 4.248710 19 O 2.985527 2.499545 3.489637 3.461342 3.509648 20 O 3.462087 3.489957 2.499647 2.986126 4.271863 21 C 3.263560 3.337232 3.336973 3.263360 3.791531 22 H 4.332331 4.329091 4.328888 4.332161 4.778165 23 H 2.897294 3.439905 3.439230 2.896819 3.195917 6 7 8 9 10 6 H 0.000000 7 C 3.877030 0.000000 8 H 4.905363 1.096974 0.000000 9 H 4.146808 1.094264 1.755248 0.000000 10 C 3.320325 1.553545 2.198899 2.197651 0.000000 11 H 4.246558 2.198880 2.337725 2.923457 1.096975 12 H 3.341570 2.197658 2.923464 2.338053 1.094265 13 H 2.485664 3.499263 4.190394 4.177274 2.200295 14 H 4.297578 2.200282 2.533522 2.511443 3.499244 15 C 3.333924 2.930831 3.309737 3.938159 2.486281 16 H 4.248848 3.331301 3.422767 4.393721 2.718520 17 C 3.887373 2.486321 2.707626 3.447454 2.930852 18 H 4.920135 2.719137 2.478032 3.705357 3.331956 19 O 4.270982 3.803786 4.064515 4.645799 4.247003 20 O 3.510406 4.247044 4.678469 5.191851 3.803679 21 C 3.791259 4.531745 4.976499 5.381781 4.531621 22 H 4.777933 5.528361 5.865683 6.411771 5.528257 23 H 3.195135 4.720391 5.357688 5.409570 4.720085 11 12 13 14 15 11 H 0.000000 12 H 1.755248 0.000000 13 H 2.533519 2.511482 0.000000 14 H 4.190365 4.177260 4.765554 0.000000 15 C 2.707486 3.447452 2.174956 3.481041 0.000000 16 H 2.477231 3.704796 2.496742 4.195940 1.095495 17 C 3.309795 3.938167 3.480980 2.174932 1.550093 18 H 3.423522 4.394370 4.196261 2.496730 2.213513 19 O 4.678621 5.191698 4.315591 2.771041 2.371410 20 O 4.064083 4.645813 2.770969 4.315972 1.436052 21 C 4.976311 5.381642 3.873925 3.874372 2.316812 22 H 5.865517 6.411652 4.752508 4.752891 3.166825 23 H 5.357269 5.409191 3.953270 3.954377 2.883037 16 17 18 19 20 16 H 0.000000 17 C 2.213482 0.000000 18 H 2.386620 1.095476 0.000000 19 O 3.104221 1.436271 2.037667 0.000000 20 O 2.037571 2.371354 3.103667 2.297215 0.000000 21 C 3.113091 2.316899 3.112764 1.422378 1.422578 22 H 3.740469 3.166891 3.739996 2.047800 2.047816 23 H 3.846923 2.883334 3.846952 2.073383 2.073469 21 22 23 21 C 0.000000 22 H 1.093204 0.000000 23 H 1.094877 1.814218 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.629537 -0.668533 1.478777 2 6 0 -0.730667 -1.290888 0.103122 3 6 0 -0.730392 1.290805 0.104359 4 6 0 -0.629328 0.667131 1.479400 5 1 0 -0.566652 -1.290707 2.366292 6 1 0 -0.566314 1.288400 2.367545 7 6 0 -2.039361 -0.776354 -0.564738 8 1 0 -2.112978 -1.167953 -1.586787 9 1 0 -2.903115 -1.168770 -0.019439 10 6 0 -2.039188 0.777192 -0.563985 11 1 0 -2.112700 1.169771 -1.585665 12 1 0 -2.902868 1.169282 -0.018333 13 1 0 -0.709711 2.382718 0.140342 14 1 0 -0.710269 -2.382836 0.138090 15 6 0 0.438572 0.775300 -0.769648 16 1 0 0.356880 1.193889 -1.778717 17 6 0 0.438457 -0.774793 -0.770183 18 1 0 0.357421 -1.192731 -1.779553 19 8 0 1.735378 -1.148562 -0.279097 20 8 0 1.735574 1.148653 -0.279099 21 6 0 2.340378 -0.000129 0.302484 22 1 0 3.400994 -0.000110 0.037556 23 1 0 2.188085 -0.000069 1.386718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0396928 1.1594021 1.0571298 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.2289037284 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.47D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000005 0.002850 0.000026 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602065355 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0092 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 -0.000031352 0.003926148 -0.001307450 2 6 0.000153140 0.000465563 0.000834555 3 6 0.000124545 -0.000470801 0.000822273 4 6 -0.000018927 -0.003919812 -0.001288057 5 1 -0.000097676 -0.001099298 0.000896145 6 1 -0.000099046 0.001096987 0.000889840 7 6 0.000762070 0.001093699 -0.000608810 8 1 -0.000568210 -0.000223111 0.000050678 9 1 -0.000718882 -0.000198963 0.000168584 10 6 0.000767923 -0.001094805 -0.000606874 11 1 -0.000568347 0.000221273 0.000051654 12 1 -0.000718384 0.000201192 0.000169065 13 1 0.000073445 -0.000332444 -0.000032908 14 1 0.000069835 0.000333719 -0.000033661 15 6 -0.005405763 -0.002359465 0.001568066 16 1 0.001227431 0.000491045 -0.000680069 17 6 -0.005513158 0.002374818 0.001607454 18 1 0.001242095 -0.000486390 -0.000685111 19 8 0.003124500 -0.005335274 0.001007969 20 8 0.003032129 0.005377408 0.001074769 21 6 0.007345413 -0.000066990 -0.008466846 22 1 -0.002049094 0.000004355 0.002140422 23 1 -0.002133686 0.000001145 0.002428310 ------------------------------------------------------------------- Cartesian Forces: Max 0.008466846 RMS 0.002252841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005142007 RMS 0.000919683 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.43D-03 DEPred=-4.15D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3900D-01 Trust test= 1.07D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01315 0.01619 Eigenvalues --- 0.01863 0.01958 0.02894 0.03153 0.03704 Eigenvalues --- 0.04218 0.04485 0.04565 0.04870 0.04896 Eigenvalues --- 0.04933 0.05013 0.05472 0.06578 0.07029 Eigenvalues --- 0.07452 0.07569 0.07729 0.07740 0.08342 Eigenvalues --- 0.08368 0.08819 0.09264 0.09750 0.10084 Eigenvalues --- 0.11655 0.12073 0.12380 0.15450 0.16000 Eigenvalues --- 0.16855 0.18496 0.20617 0.23439 0.24214 Eigenvalues --- 0.25526 0.25747 0.27026 0.27415 0.28050 Eigenvalues --- 0.30104 0.31980 0.32904 0.32976 0.33020 Eigenvalues --- 0.33177 0.33194 0.33355 0.33381 0.33848 Eigenvalues --- 0.34369 0.34819 0.35892 0.36214 0.36234 Eigenvalues --- 0.39003 0.39031 0.51814 RFO step: Lambda=-5.13248261D-04 EMin= 3.65840609D-03 Quartic linear search produced a step of 0.17802. Iteration 1 RMS(Cart)= 0.00745117 RMS(Int)= 0.00008720 Iteration 2 RMS(Cart)= 0.00005354 RMS(Int)= 0.00006758 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85966 -0.00046 -0.00037 -0.00159 -0.00199 2.85767 R2 2.52404 0.00260 -0.00193 0.00643 0.00443 2.52847 R3 2.05167 0.00011 0.00253 -0.00125 0.00127 2.05294 R4 2.94183 -0.00010 0.00076 -0.00111 -0.00035 2.94148 R5 2.06490 0.00033 -0.00486 0.00428 -0.00058 2.06432 R6 2.92503 -0.00015 -0.00179 0.00076 -0.00101 2.92401 R7 2.85963 -0.00045 -0.00037 -0.00158 -0.00198 2.85765 R8 2.94181 -0.00010 0.00077 -0.00111 -0.00034 2.94147 R9 2.06491 0.00033 -0.00486 0.00428 -0.00058 2.06432 R10 2.92518 -0.00017 -0.00183 0.00074 -0.00107 2.92411 R11 2.05168 0.00011 0.00252 -0.00126 0.00127 2.05295 R12 2.07298 -0.00017 -0.00194 0.00065 -0.00129 2.07169 R13 2.06786 -0.00055 -0.00343 0.00023 -0.00321 2.06465 R14 2.93578 0.00120 0.00235 0.00297 0.00533 2.94110 R15 2.07298 -0.00017 -0.00194 0.00065 -0.00129 2.07169 R16 2.06786 -0.00055 -0.00343 0.00022 -0.00321 2.06466 R17 2.07019 0.00054 -0.00358 0.00419 0.00061 2.07080 R18 2.92925 0.00013 -0.00290 0.00534 0.00244 2.93169 R19 2.71374 -0.00507 -0.00263 -0.01323 -0.01588 2.69787 R20 2.07015 0.00054 -0.00355 0.00419 0.00065 2.07080 R21 2.71416 -0.00514 -0.00267 -0.01345 -0.01614 2.69802 R22 2.68790 -0.00394 -0.00586 -0.00912 -0.01493 2.67297 R23 2.68828 -0.00401 -0.00590 -0.00933 -0.01518 2.67310 R24 2.06586 0.00145 -0.00167 0.00611 0.00444 2.07030 R25 2.06902 0.00212 -0.00139 0.00828 0.00689 2.07590 A1 1.99512 -0.00003 -0.00106 0.00288 0.00183 1.99695 A2 2.10751 0.00147 0.00541 0.00596 0.01137 2.11888 A3 2.18056 -0.00144 -0.00436 -0.00884 -0.01320 2.16736 A4 1.88625 0.00028 0.00245 0.00000 0.00244 1.88868 A5 1.96129 0.00000 0.00047 0.00285 0.00330 1.96459 A6 1.90212 -0.00003 0.00016 -0.00149 -0.00131 1.90080 A7 1.93876 0.00019 -0.00193 0.00194 0.00001 1.93877 A8 1.85742 -0.00083 0.00126 -0.00808 -0.00684 1.85057 A9 1.91469 0.00034 -0.00225 0.00407 0.00180 1.91649 A10 1.88629 0.00028 0.00246 -0.00008 0.00238 1.88866 A11 1.96130 0.00000 0.00046 0.00285 0.00329 1.96459 A12 1.90220 -0.00003 0.00015 -0.00148 -0.00131 1.90089 A13 1.93879 0.00019 -0.00193 0.00192 -0.00001 1.93878 A14 1.85732 -0.00083 0.00125 -0.00802 -0.00680 1.85052 A15 1.91462 0.00034 -0.00224 0.00410 0.00184 1.91646 A16 1.99512 -0.00003 -0.00106 0.00288 0.00182 1.99694 A17 2.18049 -0.00143 -0.00434 -0.00881 -0.01315 2.16734 A18 2.10757 0.00146 0.00540 0.00593 0.01133 2.11890 A19 1.91573 -0.00020 -0.00183 -0.00225 -0.00409 1.91164 A20 1.90843 -0.00026 0.00034 -0.00380 -0.00345 1.90498 A21 1.90733 0.00017 -0.00192 0.00323 0.00130 1.90863 A22 1.85803 0.00030 0.00085 0.00498 0.00581 1.86384 A23 1.93632 -0.00003 0.00036 -0.00146 -0.00112 1.93520 A24 1.93741 0.00001 0.00229 -0.00082 0.00146 1.93887 A25 1.90735 0.00017 -0.00192 0.00321 0.00129 1.90864 A26 1.91572 -0.00021 -0.00184 -0.00225 -0.00410 1.91162 A27 1.90845 -0.00026 0.00034 -0.00379 -0.00344 1.90501 A28 1.93630 -0.00003 0.00035 -0.00143 -0.00110 1.93520 A29 1.93742 0.00001 0.00229 -0.00084 0.00144 1.93886 A30 1.85803 0.00030 0.00085 0.00498 0.00582 1.86384 A31 1.91401 -0.00038 -0.00734 0.00024 -0.00740 1.90661 A32 1.91046 0.00038 -0.00065 0.00261 0.00195 1.91240 A33 1.98515 0.00003 0.00635 -0.00607 0.00027 1.98542 A34 1.96251 -0.00021 -0.00563 -0.00201 -0.00790 1.95462 A35 1.85736 0.00079 0.00781 0.00749 0.01547 1.87282 A36 1.83400 -0.00062 0.00038 -0.00247 -0.00215 1.83185 A37 1.91058 0.00037 -0.00067 0.00258 0.00188 1.91247 A38 1.91429 -0.00038 -0.00737 0.00014 -0.00754 1.90675 A39 1.98488 0.00003 0.00641 -0.00602 0.00038 1.98526 A40 1.96258 -0.00021 -0.00565 -0.00201 -0.00792 1.95466 A41 1.83387 -0.00061 0.00039 -0.00242 -0.00209 1.83178 A42 1.85725 0.00079 0.00784 0.00755 0.01555 1.87280 A43 1.88995 0.00044 -0.00180 0.00300 0.00126 1.89121 A44 1.88987 0.00043 -0.00180 0.00302 0.00128 1.89115 A45 1.87970 0.00042 0.00447 0.00030 0.00469 1.88439 A46 1.88977 0.00060 0.00299 0.00603 0.00883 1.89859 A47 1.92387 0.00047 0.00146 0.00427 0.00563 1.92951 A48 1.88955 0.00061 0.00307 0.00605 0.00893 1.89848 A49 1.92375 0.00048 0.00150 0.00427 0.00568 1.92942 A50 1.95512 -0.00248 -0.01244 -0.02014 -0.03256 1.92257 D1 -1.01390 0.00041 -0.00140 0.00617 0.00476 -1.00913 D2 3.12386 -0.00003 -0.00098 0.00185 0.00085 3.12471 D3 0.99780 -0.00044 0.00145 -0.00415 -0.00270 0.99510 D4 2.12531 0.00043 -0.00178 0.00749 0.00571 2.13102 D5 -0.02012 -0.00001 -0.00136 0.00317 0.00180 -0.01832 D6 -2.14618 -0.00042 0.00107 -0.00283 -0.00175 -2.14793 D7 0.00009 0.00000 0.00007 -0.00018 -0.00012 -0.00002 D8 3.13901 0.00003 -0.00040 0.00149 0.00109 3.14010 D9 -3.13899 -0.00003 0.00046 -0.00159 -0.00114 -3.14013 D10 -0.00008 0.00000 -0.00001 0.00008 0.00007 -0.00001 D11 3.08778 -0.00032 -0.00109 -0.00682 -0.00788 3.07990 D12 -1.16323 -0.00022 -0.00091 -0.00429 -0.00518 -1.16841 D13 0.96064 -0.00026 0.00092 -0.00565 -0.00473 0.95591 D14 -1.03632 0.00000 -0.00007 -0.00199 -0.00207 -1.03838 D15 0.99586 0.00010 0.00010 0.00054 0.00063 0.99649 D16 3.11973 0.00006 0.00193 -0.00082 0.00108 3.12081 D17 1.04695 0.00001 -0.00309 -0.00092 -0.00403 1.04292 D18 3.07913 0.00011 -0.00292 0.00161 -0.00133 3.07780 D19 -1.08018 0.00007 -0.00109 0.00025 -0.00088 -1.08107 D20 -0.94807 0.00019 -0.00171 0.00443 0.00274 -0.94533 D21 -3.10909 0.00046 0.01134 0.00515 0.01635 -3.09274 D22 1.09695 -0.00031 0.00222 -0.00062 0.00162 1.09857 D23 1.08215 0.00007 0.00189 -0.00060 0.00133 1.08348 D24 -1.07887 0.00033 0.01493 0.00012 0.01494 -1.06393 D25 3.12717 -0.00043 0.00582 -0.00565 0.00021 3.12738 D26 -3.10214 -0.00001 -0.00092 -0.00078 -0.00168 -3.10382 D27 1.02002 0.00026 0.01212 -0.00006 0.01194 1.03196 D28 -1.05712 -0.00051 0.00301 -0.00583 -0.00280 -1.05992 D29 1.01376 -0.00041 0.00130 -0.00589 -0.00458 1.00918 D30 -2.12528 -0.00043 0.00175 -0.00746 -0.00571 -2.13099 D31 -3.12392 0.00003 0.00089 -0.00165 -0.00074 -3.12466 D32 0.02022 0.00000 0.00134 -0.00322 -0.00187 0.01835 D33 -0.99788 0.00044 -0.00153 0.00439 0.00286 -0.99502 D34 2.14626 0.00042 -0.00109 0.00282 0.00173 2.14799 D35 -0.96064 0.00026 -0.00093 0.00559 0.00465 -0.95598 D36 -3.08774 0.00032 0.00109 0.00673 0.00778 -3.07996 D37 1.16327 0.00022 0.00091 0.00418 0.00507 1.16834 D38 -3.11979 -0.00006 -0.00195 0.00082 -0.00110 -3.12089 D39 1.03629 0.00000 0.00007 0.00196 0.00203 1.03833 D40 -0.99588 -0.00010 -0.00010 -0.00058 -0.00068 -0.99656 D41 1.08026 -0.00007 0.00107 -0.00031 0.00080 1.08106 D42 -1.04685 -0.00001 0.00309 0.00083 0.00393 -1.04292 D43 -3.07902 -0.00011 0.00291 -0.00171 0.00122 -3.07780 D44 3.10845 -0.00046 -0.01131 -0.00493 -0.01611 3.09234 D45 0.94777 -0.00020 0.00166 -0.00431 -0.00267 0.94510 D46 -1.09749 0.00031 -0.00225 0.00081 -0.00145 -1.09893 D47 1.07819 -0.00033 -0.01490 0.00015 -0.01465 1.06354 D48 -1.08249 -0.00007 -0.00194 0.00076 -0.00121 -1.08370 D49 -3.12774 0.00043 -0.00584 0.00589 0.00001 -3.12773 D50 -1.02064 -0.00026 -0.01209 0.00031 -0.01167 -1.03231 D51 3.10187 0.00001 0.00087 0.00092 0.00177 3.10364 D52 1.05662 0.00051 -0.00303 0.00605 0.00299 1.05960 D53 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 D54 2.11466 -0.00016 -0.00334 -0.00159 -0.00493 2.10973 D55 -2.10631 0.00021 -0.00063 0.00317 0.00256 -2.10375 D56 -2.11467 0.00016 0.00336 0.00163 0.00499 -2.10968 D57 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 D58 2.06220 0.00037 0.00272 0.00478 0.00751 2.06971 D59 2.10628 -0.00020 0.00065 -0.00312 -0.00248 2.10380 D60 -2.06225 -0.00037 -0.00271 -0.00473 -0.00744 -2.06969 D61 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D62 0.00022 0.00000 0.00004 -0.00012 -0.00007 0.00015 D63 2.13260 -0.00036 -0.01425 0.00052 -0.01365 2.11895 D64 -2.13764 0.00012 -0.00742 0.00709 -0.00031 -2.13795 D65 -2.13167 0.00036 0.01425 -0.00091 0.01326 -2.11841 D66 0.00071 -0.00001 -0.00005 -0.00027 -0.00032 0.00039 D67 2.01365 0.00048 0.00678 0.00629 0.01302 2.02667 D68 2.13841 -0.00012 0.00745 -0.00739 0.00004 2.13845 D69 -2.01240 -0.00049 -0.00684 -0.00675 -0.01354 -2.02593 D70 0.00054 0.00000 -0.00001 -0.00018 -0.00020 0.00035 D71 1.84203 0.00020 0.00536 0.00005 0.00542 1.84745 D72 -2.33185 0.00029 0.00506 0.00183 0.00704 -2.32481 D73 -0.24712 0.00012 0.00247 0.00188 0.00429 -0.24283 D74 -1.84281 -0.00019 -0.00534 0.00021 -0.00514 -1.84794 D75 0.24627 -0.00013 -0.00245 -0.00160 -0.00399 0.24228 D76 2.33096 -0.00029 -0.00504 -0.00150 -0.00670 2.32426 D77 -0.41102 0.00001 0.00292 0.00257 0.00547 -0.40555 D78 -2.45062 -0.00124 -0.00437 -0.00787 -0.01237 -2.46299 D79 1.68834 0.00113 0.00817 0.01044 0.01867 1.70701 D80 0.41140 -0.00002 -0.00293 -0.00269 -0.00561 0.40579 D81 2.45114 0.00124 0.00431 0.00773 0.01216 2.46330 D82 -1.68805 -0.00114 -0.00815 -0.01057 -0.01878 -1.70683 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.031215 0.001800 NO RMS Displacement 0.007466 0.001200 NO Predicted change in Energy=-3.693421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620779 0.669702 1.485721 2 6 0 0.728890 1.294165 0.112715 3 6 0 0.728838 -1.294040 0.113924 4 6 0 0.620768 -0.668306 1.486344 5 1 0 0.551554 1.280444 2.381492 6 1 0 0.551538 -1.278201 2.382692 7 6 0 2.036785 0.777903 -0.554951 8 1 0 2.105134 1.168115 -1.577164 9 1 0 2.897385 1.171286 -0.008763 10 6 0 2.036765 -0.778461 -0.554192 11 1 0 2.105115 -1.169668 -1.576024 12 1 0 2.897355 -1.171324 -0.007612 13 1 0 0.709037 -2.385712 0.148256 14 1 0 0.709156 2.385869 0.146048 15 6 0 -0.433486 -0.776011 -0.766419 16 1 0 -0.331694 -1.186741 -1.777239 17 6 0 -0.433499 0.775374 -0.767009 18 1 0 -0.332107 1.185377 -1.778164 19 8 0 -1.726620 1.143949 -0.287007 20 8 0 -1.726674 -1.144308 -0.286621 21 6 0 -2.333256 -0.000026 0.282251 22 1 0 -3.397924 -0.000108 0.023945 23 1 0 -2.208567 0.000116 1.373672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512213 0.000000 3 C 2.397871 2.588205 0.000000 4 C 1.338008 2.397882 1.512203 0.000000 5 H 1.086371 2.275738 3.435296 2.145625 0.000000 6 H 2.145618 3.435304 2.275740 1.086372 2.558645 7 C 2.486187 1.556564 2.539895 2.874633 3.328837 8 H 3.439911 2.183031 3.288795 3.867928 4.254078 9 H 2.769117 2.175368 3.285647 3.286705 3.350844 10 C 2.874620 2.539898 1.556558 2.486156 3.881132 11 H 3.867922 3.288815 2.183009 3.439876 4.906988 12 H 3.286673 3.285628 2.175384 2.769076 4.149911 13 H 3.336489 3.680102 1.092392 2.178934 4.295677 14 H 2.178937 1.092391 3.680102 3.336494 2.498802 15 C 2.876404 2.531724 1.547371 2.489577 3.886986 16 H 3.873047 3.294186 2.170885 3.439031 4.915504 17 C 2.489470 1.547322 2.531708 2.876333 3.337436 18 H 3.439020 2.170939 3.294406 3.873129 4.253544 19 O 2.979557 2.492363 3.483362 3.455326 3.511353 20 O 3.455772 3.483592 2.492468 2.980011 4.264806 21 C 3.259325 3.328725 3.328548 3.259248 3.790587 22 H 4.328441 4.325924 4.325797 4.328392 4.774538 23 H 2.909655 3.448656 3.448210 2.909401 3.205184 6 7 8 9 10 6 H 0.000000 7 C 3.881143 0.000000 8 H 4.906993 1.096292 0.000000 9 H 4.149945 1.092568 1.757144 0.000000 10 C 3.328803 1.556365 2.200069 2.199926 0.000000 11 H 4.254034 2.200066 2.337783 2.926442 1.096291 12 H 3.350796 2.199920 2.926445 2.342610 1.092569 13 H 2.498818 3.502268 4.189970 4.179205 2.199898 14 H 4.295676 2.199898 2.530047 2.507494 3.502267 15 C 3.337569 2.926023 3.298716 3.932012 2.479353 16 H 4.253644 3.311119 3.394629 4.372042 2.696690 17 C 3.886912 2.479370 2.693557 3.438963 2.926072 18 H 4.915564 2.697023 2.445576 3.682472 3.311544 19 O 4.264283 3.790647 4.043195 4.632450 4.234397 20 O 3.511895 4.234445 4.657848 5.178910 3.790635 21 C 3.790464 4.517006 4.951897 5.368079 4.516933 22 H 4.774458 5.520551 5.849097 6.403448 5.520500 23 H 3.204745 4.727319 5.355339 5.417888 4.727122 11 12 13 14 15 11 H 0.000000 12 H 1.757146 0.000000 13 H 2.530008 2.507543 0.000000 14 H 4.189997 4.179169 4.771582 0.000000 15 C 2.693496 3.438978 2.175575 3.483635 0.000000 16 H 2.445162 3.682198 2.495633 4.188788 1.095818 17 C 3.298826 3.932035 3.483614 2.175552 1.551386 18 H 3.395165 4.372450 4.189004 2.495597 2.209287 19 O 4.657959 5.178774 4.310498 2.768196 2.363954 20 O 4.042995 4.632518 2.768193 4.310756 1.427650 21 C 4.951806 5.367984 3.868462 3.868762 2.304558 22 H 5.849034 6.403380 4.751177 4.751410 3.164584 23 H 5.355086 5.417624 3.963109 3.963834 2.886741 16 17 18 19 20 16 H 0.000000 17 C 2.209259 0.000000 18 H 2.372118 1.095818 0.000000 19 O 3.098181 1.427730 2.042041 0.000000 20 O 2.041988 2.363949 3.097895 2.288257 0.000000 21 C 3.107417 2.304620 3.107264 1.414476 1.414545 22 H 3.748883 3.164617 3.748627 2.049101 2.049078 23 H 3.854805 2.886937 3.854869 2.073278 2.073282 21 22 23 21 C 0.000000 22 H 1.095554 0.000000 23 H 1.098520 1.798981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.628210 -0.669407 1.480297 2 6 0 -0.728762 -1.294127 0.106833 3 6 0 -0.728585 1.294078 0.107549 4 6 0 -0.628134 0.668601 1.480665 5 1 0 -0.563969 -1.279982 2.376553 6 1 0 -0.563828 1.278663 2.377265 7 6 0 -2.032920 -0.777928 -0.568151 8 1 0 -2.095638 -1.168331 -1.590651 9 1 0 -2.896546 -1.171163 -0.026653 10 6 0 -2.032825 0.778437 -0.567688 11 1 0 -2.095506 1.169452 -1.589957 12 1 0 -2.896403 1.171447 -0.025948 13 1 0 -0.708918 2.385756 0.141782 14 1 0 -0.709268 -2.385826 0.140482 15 6 0 0.438562 0.775823 -0.766258 16 1 0 0.342379 1.186365 -1.777703 17 6 0 0.438498 -0.775563 -0.766551 18 1 0 0.342676 -1.185753 -1.778174 19 8 0 1.728928 -1.144110 -0.279339 20 8 0 1.729096 1.144147 -0.279389 21 6 0 2.332466 -0.000057 0.293045 22 1 0 3.398545 -0.000077 0.040629 23 1 0 2.201746 0.000016 1.383760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391814 1.1646545 1.0619015 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2224274520 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 -0.000096 -0.000011 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602453644 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0092 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 0.000162888 0.001026114 -0.000252261 2 6 0.000307696 -0.000671305 0.000756408 3 6 0.000298742 0.000668753 0.000750331 4 6 0.000152622 -0.001021959 -0.000249875 5 1 -0.000026723 -0.000399127 -0.000142924 6 1 -0.000027598 0.000397887 -0.000143629 7 6 -0.000035103 -0.000330430 -0.000015543 8 1 0.000011783 -0.000051835 -0.000210517 9 1 0.000491197 -0.000076980 0.000204644 10 6 -0.000032302 0.000331095 -0.000018906 11 1 0.000013796 0.000052170 -0.000211286 12 1 0.000489474 0.000076256 0.000205327 13 1 -0.000008178 -0.000520468 0.000039766 14 1 -0.000009296 0.000520192 0.000039279 15 6 -0.001282501 -0.001205030 0.000417817 16 1 -0.000095764 -0.000153250 -0.000583300 17 6 -0.001332767 0.001208805 0.000430548 18 1 -0.000090162 0.000151715 -0.000582232 19 8 0.001078593 -0.001048041 -0.000167450 20 8 0.001053271 0.001066254 -0.000144635 21 6 -0.000287124 -0.000028907 -0.000803396 22 1 -0.000710770 0.000003754 -0.000070936 23 1 -0.000121773 0.000004335 0.000752770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332767 RMS 0.000539765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000873153 RMS 0.000261797 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.88D-04 DEPred=-3.69D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 8.4853D-01 2.6638D-01 Trust test= 1.05D+00 RLast= 8.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01162 0.01274 0.01620 Eigenvalues --- 0.01842 0.01962 0.02907 0.03161 0.03711 Eigenvalues --- 0.04259 0.04477 0.04613 0.04838 0.04892 Eigenvalues --- 0.04941 0.05009 0.05491 0.06534 0.06950 Eigenvalues --- 0.07452 0.07569 0.07741 0.07813 0.08303 Eigenvalues --- 0.08388 0.08809 0.09024 0.09860 0.10127 Eigenvalues --- 0.11739 0.12145 0.12374 0.14935 0.16000 Eigenvalues --- 0.16841 0.18519 0.20574 0.23400 0.24223 Eigenvalues --- 0.25537 0.25613 0.27291 0.27671 0.28065 Eigenvalues --- 0.30093 0.32609 0.32904 0.33019 0.33098 Eigenvalues --- 0.33174 0.33194 0.33354 0.33381 0.33848 Eigenvalues --- 0.34201 0.35503 0.35886 0.36214 0.36441 Eigenvalues --- 0.37899 0.39041 0.51566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.32838253D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06892 -0.06892 Iteration 1 RMS(Cart)= 0.00574568 RMS(Int)= 0.00002325 Iteration 2 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85767 -0.00049 -0.00014 -0.00168 -0.00182 2.85585 R2 2.52847 0.00034 0.00031 0.00051 0.00081 2.52928 R3 2.05294 -0.00034 0.00009 -0.00083 -0.00074 2.05220 R4 2.94148 0.00046 -0.00002 0.00170 0.00168 2.94316 R5 2.06432 0.00052 -0.00004 0.00135 0.00131 2.06563 R6 2.92401 0.00087 -0.00007 0.00339 0.00332 2.92734 R7 2.85765 -0.00048 -0.00014 -0.00166 -0.00180 2.85585 R8 2.94147 0.00046 -0.00002 0.00172 0.00169 2.94316 R9 2.06432 0.00052 -0.00004 0.00135 0.00131 2.06563 R10 2.92411 0.00086 -0.00007 0.00334 0.00327 2.92737 R11 2.05295 -0.00034 0.00009 -0.00083 -0.00074 2.05220 R12 2.07169 0.00018 -0.00009 0.00044 0.00035 2.07205 R13 2.06465 0.00046 -0.00022 0.00124 0.00102 2.06568 R14 2.94110 -0.00028 0.00037 -0.00133 -0.00096 2.94015 R15 2.07169 0.00018 -0.00009 0.00045 0.00036 2.07205 R16 2.06466 0.00046 -0.00022 0.00124 0.00102 2.06568 R17 2.07080 0.00059 0.00004 0.00164 0.00168 2.07248 R18 2.93169 0.00061 0.00017 0.00264 0.00281 2.93450 R19 2.69787 -0.00070 -0.00109 -0.00203 -0.00312 2.69475 R20 2.07080 0.00059 0.00004 0.00164 0.00168 2.07248 R21 2.69802 -0.00072 -0.00111 -0.00210 -0.00321 2.69481 R22 2.67297 -0.00006 -0.00103 -0.00053 -0.00155 2.67142 R23 2.67310 -0.00008 -0.00105 -0.00059 -0.00163 2.67147 R24 2.07030 0.00071 0.00031 0.00208 0.00239 2.07269 R25 2.07590 0.00074 0.00047 0.00219 0.00267 2.07857 A1 1.99695 0.00007 0.00013 0.00007 0.00020 1.99714 A2 2.11888 0.00022 0.00078 0.00196 0.00275 2.12163 A3 2.16736 -0.00029 -0.00091 -0.00203 -0.00294 2.16442 A4 1.88868 -0.00017 0.00017 -0.00058 -0.00041 1.88827 A5 1.96459 0.00001 0.00023 -0.00040 -0.00017 1.96441 A6 1.90080 0.00011 -0.00009 0.00050 0.00041 1.90121 A7 1.93877 0.00006 0.00000 -0.00022 -0.00022 1.93855 A8 1.85057 0.00011 -0.00047 0.00115 0.00067 1.85125 A9 1.91649 -0.00010 0.00012 -0.00034 -0.00022 1.91627 A10 1.88866 -0.00017 0.00016 -0.00056 -0.00039 1.88827 A11 1.96459 0.00001 0.00023 -0.00040 -0.00017 1.96442 A12 1.90089 0.00011 -0.00009 0.00045 0.00036 1.90125 A13 1.93878 0.00006 0.00000 -0.00023 -0.00022 1.93855 A14 1.85052 0.00011 -0.00047 0.00117 0.00070 1.85121 A15 1.91646 -0.00010 0.00013 -0.00033 -0.00020 1.91626 A16 1.99694 0.00007 0.00013 0.00007 0.00020 1.99714 A17 2.16734 -0.00029 -0.00091 -0.00203 -0.00293 2.16441 A18 2.11890 0.00022 0.00078 0.00195 0.00273 2.12163 A19 1.91164 0.00001 -0.00028 0.00044 0.00016 1.91180 A20 1.90498 0.00016 -0.00024 0.00207 0.00184 1.90682 A21 1.90863 0.00005 0.00009 -0.00006 0.00003 1.90867 A22 1.86384 0.00004 0.00040 0.00065 0.00105 1.86489 A23 1.93520 -0.00004 -0.00008 -0.00102 -0.00110 1.93410 A24 1.93887 -0.00022 0.00010 -0.00200 -0.00190 1.93697 A25 1.90864 0.00005 0.00009 -0.00006 0.00003 1.90867 A26 1.91162 0.00001 -0.00028 0.00046 0.00018 1.91180 A27 1.90501 0.00016 -0.00024 0.00205 0.00181 1.90682 A28 1.93520 -0.00004 -0.00008 -0.00102 -0.00110 1.93410 A29 1.93886 -0.00022 0.00010 -0.00200 -0.00190 1.93697 A30 1.86384 0.00004 0.00040 0.00065 0.00105 1.86489 A31 1.90661 0.00000 -0.00051 0.00025 -0.00027 1.90635 A32 1.91240 -0.00016 0.00013 -0.00097 -0.00083 1.91157 A33 1.98542 0.00046 0.00002 0.00334 0.00337 1.98879 A34 1.95462 0.00007 -0.00054 -0.00092 -0.00146 1.95316 A35 1.87282 -0.00010 0.00107 -0.00082 0.00024 1.87307 A36 1.83185 -0.00028 -0.00015 -0.00092 -0.00107 1.83077 A37 1.91247 -0.00016 0.00013 -0.00099 -0.00086 1.91160 A38 1.90675 0.00000 -0.00052 0.00019 -0.00034 1.90641 A39 1.98526 0.00046 0.00003 0.00341 0.00344 1.98870 A40 1.95466 0.00007 -0.00055 -0.00096 -0.00150 1.95315 A41 1.83178 -0.00027 -0.00014 -0.00087 -0.00102 1.83076 A42 1.87280 -0.00010 0.00107 -0.00081 0.00027 1.87307 A43 1.89121 0.00067 0.00009 0.00456 0.00461 1.89583 A44 1.89115 0.00067 0.00009 0.00459 0.00465 1.89580 A45 1.88439 -0.00067 0.00032 -0.00138 -0.00108 1.88331 A46 1.89859 0.00030 0.00061 0.00163 0.00224 1.90083 A47 1.92951 0.00011 0.00039 0.00004 0.00044 1.92994 A48 1.89848 0.00030 0.00062 0.00170 0.00231 1.90079 A49 1.92942 0.00012 0.00039 0.00011 0.00051 1.92994 A50 1.92257 -0.00016 -0.00224 -0.00204 -0.00428 1.91829 D1 -1.00913 -0.00001 0.00033 -0.00051 -0.00019 -1.00932 D2 3.12471 0.00003 0.00006 0.00045 0.00050 3.12522 D3 0.99510 0.00008 -0.00019 0.00079 0.00060 0.99571 D4 2.13102 -0.00002 0.00039 0.00077 0.00117 2.13219 D5 -0.01832 0.00002 0.00012 0.00173 0.00186 -0.01646 D6 -2.14793 0.00007 -0.00012 0.00208 0.00196 -2.14597 D7 -0.00002 0.00000 -0.00001 0.00009 0.00008 0.00006 D8 3.14010 -0.00001 0.00008 0.00132 0.00139 3.14149 D9 -3.14013 0.00001 -0.00008 -0.00124 -0.00132 -3.14145 D10 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 D11 3.07990 -0.00001 -0.00054 -0.00069 -0.00124 3.07866 D12 -1.16841 0.00013 -0.00036 0.00152 0.00116 -1.16724 D13 0.95591 -0.00001 -0.00033 0.00032 0.00000 0.95591 D14 -1.03838 -0.00009 -0.00014 -0.00174 -0.00188 -1.04026 D15 0.99649 0.00006 0.00004 0.00048 0.00052 0.99701 D16 3.12081 -0.00008 0.00007 -0.00072 -0.00065 3.12017 D17 1.04292 -0.00011 -0.00028 -0.00158 -0.00186 1.04107 D18 3.07780 0.00004 -0.00009 0.00064 0.00054 3.07834 D19 -1.08107 -0.00010 -0.00006 -0.00056 -0.00062 -1.08169 D20 -0.94533 0.00005 0.00019 -0.00023 -0.00004 -0.94537 D21 -3.09274 0.00007 0.00113 0.00148 0.00261 -3.09013 D22 1.09857 -0.00011 0.00011 0.00014 0.00025 1.09882 D23 1.08348 -0.00004 0.00009 -0.00005 0.00004 1.08352 D24 -1.06393 -0.00002 0.00103 0.00166 0.00268 -1.06125 D25 3.12738 -0.00020 0.00001 0.00032 0.00032 3.12770 D26 -3.10382 0.00004 -0.00012 0.00016 0.00005 -3.10377 D27 1.03196 0.00006 0.00082 0.00187 0.00269 1.03465 D28 -1.05992 -0.00012 -0.00019 0.00053 0.00033 -1.05959 D29 1.00918 0.00001 -0.00032 0.00038 0.00006 1.00925 D30 -2.13099 0.00002 -0.00039 -0.00081 -0.00120 -2.13219 D31 -3.12466 -0.00003 -0.00005 -0.00057 -0.00062 -3.12528 D32 0.01835 -0.00002 -0.00013 -0.00175 -0.00188 0.01647 D33 -0.99502 -0.00008 0.00020 -0.00094 -0.00074 -0.99576 D34 2.14799 -0.00007 0.00012 -0.00212 -0.00200 2.14599 D35 -0.95598 0.00001 0.00032 -0.00032 0.00000 -0.95599 D36 -3.07996 0.00002 0.00054 0.00069 0.00122 -3.07874 D37 1.16834 -0.00013 0.00035 -0.00152 -0.00118 1.16717 D38 -3.12089 0.00008 -0.00008 0.00071 0.00064 -3.12025 D39 1.03833 0.00009 0.00014 0.00172 0.00186 1.04018 D40 -0.99656 -0.00006 -0.00005 -0.00049 -0.00054 -0.99710 D41 1.08106 0.00010 0.00006 0.00053 0.00058 1.08164 D42 -1.04292 0.00011 0.00027 0.00154 0.00181 -1.04111 D43 -3.07780 -0.00004 0.00008 -0.00067 -0.00059 -3.07839 D44 3.09234 -0.00007 -0.00111 -0.00133 -0.00244 3.08990 D45 0.94510 -0.00005 -0.00018 0.00027 0.00009 0.94519 D46 -1.09893 0.00011 -0.00010 -0.00001 -0.00010 -1.09903 D47 1.06354 0.00002 -0.00101 -0.00151 -0.00252 1.06102 D48 -1.08370 0.00004 -0.00008 0.00009 0.00000 -1.08369 D49 -3.12773 0.00020 0.00000 -0.00019 -0.00018 -3.12792 D50 -1.03231 -0.00005 -0.00080 -0.00174 -0.00254 -1.03485 D51 3.10364 -0.00004 0.00012 -0.00014 -0.00002 3.10362 D52 1.05960 0.00012 0.00021 -0.00042 -0.00021 1.05939 D53 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D54 2.10973 0.00002 -0.00034 -0.00009 -0.00043 2.10930 D55 -2.10375 -0.00009 0.00018 -0.00123 -0.00105 -2.10481 D56 -2.10968 -0.00002 0.00034 0.00016 0.00050 -2.10918 D57 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 D58 2.06971 -0.00011 0.00052 -0.00109 -0.00057 2.06914 D59 2.10380 0.00009 -0.00017 0.00130 0.00112 2.10492 D60 -2.06969 0.00011 -0.00051 0.00118 0.00067 -2.06902 D61 0.00001 0.00000 0.00000 0.00004 0.00005 0.00005 D62 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D63 2.11895 -0.00006 -0.00094 -0.00110 -0.00204 2.11692 D64 -2.13795 -0.00030 -0.00002 -0.00303 -0.00305 -2.14101 D65 -2.11841 0.00006 0.00091 0.00094 0.00185 -2.11656 D66 0.00039 0.00000 -0.00002 -0.00014 -0.00016 0.00023 D67 2.02667 -0.00024 0.00090 -0.00208 -0.00118 2.02549 D68 2.13845 0.00030 0.00000 0.00290 0.00290 2.14136 D69 -2.02593 0.00024 -0.00093 0.00182 0.00089 -2.02504 D70 0.00035 0.00000 -0.00001 -0.00011 -0.00013 0.00022 D71 1.84745 -0.00005 0.00037 0.00736 0.00774 1.85519 D72 -2.32481 0.00018 0.00049 0.00920 0.00969 -2.31512 D73 -0.24283 0.00007 0.00030 0.00728 0.00759 -0.23525 D74 -1.84794 0.00005 -0.00035 -0.00722 -0.00758 -1.85553 D75 0.24228 -0.00007 -0.00028 -0.00710 -0.00739 0.23489 D76 2.32426 -0.00018 -0.00046 -0.00904 -0.00951 2.31475 D77 -0.40555 0.00029 0.00038 0.01276 0.01313 -0.39243 D78 -2.46299 0.00014 -0.00085 0.01061 0.00975 -2.45324 D79 1.70701 0.00008 0.00129 0.01205 0.01333 1.72035 D80 0.40579 -0.00029 -0.00039 -0.01283 -0.01321 0.39258 D81 2.46330 -0.00015 0.00084 -0.01072 -0.00988 2.45342 D82 -1.70683 -0.00008 -0.00129 -0.01208 -0.01337 -1.72020 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.045312 0.001800 NO RMS Displacement 0.005745 0.001200 NO Predicted change in Energy=-3.186008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627048 0.669890 1.487133 2 6 0 0.731339 1.294244 0.114840 3 6 0 0.731314 -1.294140 0.116010 4 6 0 0.626991 -0.668546 1.487733 5 1 0 0.558938 1.277754 2.384469 6 1 0 0.558844 -1.275595 2.385619 7 6 0 2.038400 0.777668 -0.556276 8 1 0 2.103886 1.166827 -1.579279 9 1 0 2.901932 1.169320 -0.012393 10 6 0 2.038409 -0.778191 -0.555526 11 1 0 2.103960 -1.168332 -1.578150 12 1 0 2.901918 -1.169301 -0.011217 13 1 0 0.712142 -2.386503 0.150856 14 1 0 0.712196 2.386638 0.148709 15 6 0 -0.435050 -0.776770 -0.762414 16 1 0 -0.333960 -1.186354 -1.774732 17 6 0 -0.435087 0.776100 -0.763013 18 1 0 -0.334245 1.184902 -1.775672 19 8 0 -1.727188 1.142814 -0.283891 20 8 0 -1.727207 -1.143179 -0.283305 21 6 0 -2.341756 -0.000016 0.277055 22 1 0 -3.405007 -0.000102 0.007784 23 1 0 -2.232545 0.000264 1.371553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511252 0.000000 3 C 2.397553 2.588385 0.000000 4 C 1.338435 2.397555 1.511250 0.000000 5 H 1.085979 2.276227 3.433695 2.144026 0.000000 6 H 2.144024 3.433695 2.276228 1.085979 2.553349 7 C 2.485770 1.557452 2.540243 2.874297 3.329696 8 H 3.439604 2.184069 3.288513 3.867347 4.255639 9 H 2.770037 2.177905 3.285834 3.286865 3.353554 10 C 2.874253 2.540238 1.557454 2.485766 3.880634 11 H 3.867336 3.288554 2.184071 3.439603 4.906402 12 H 3.286747 3.285781 2.177911 2.770000 4.149331 13 H 3.336827 3.680974 1.093087 2.178502 4.294098 14 H 2.178498 1.093086 3.680973 3.336824 2.500347 15 C 2.877732 2.533602 1.549099 2.490544 3.887410 16 H 3.874137 3.295256 2.172863 3.440237 4.916101 17 C 2.490495 1.549079 2.533588 2.877650 3.338620 18 H 3.440235 2.172893 3.295380 3.874153 4.255957 19 O 2.983725 2.495250 3.484667 3.458589 3.516352 20 O 3.458928 3.484824 2.495309 2.983974 4.266661 21 C 3.275188 3.338463 3.338331 3.275078 3.806299 22 H 4.346818 4.335453 4.335366 4.346732 4.795248 23 H 2.939223 3.469628 3.469341 2.939005 3.232701 6 7 8 9 10 6 H 0.000000 7 C 3.880686 0.000000 8 H 4.906424 1.096479 0.000000 9 H 4.149473 1.093109 1.758413 0.000000 10 C 3.329693 1.555859 2.198966 2.198513 0.000000 11 H 4.255626 2.198963 2.335159 2.924546 1.096479 12 H 3.353523 2.198509 2.924580 2.338621 1.093109 13 H 2.500356 3.502995 4.190044 4.179199 2.201052 14 H 4.294093 2.201046 2.531932 2.510530 3.502989 15 C 3.338677 2.928604 3.300156 3.935130 2.482097 16 H 4.256005 3.312116 3.393930 4.373333 2.698370 17 C 3.887317 2.482111 2.695429 3.442927 2.928660 18 H 4.916095 2.698557 2.446095 3.685409 3.312398 19 O 4.266255 3.793044 4.044222 4.637151 4.236009 20 O 3.516634 4.236031 4.657569 5.181696 3.793044 21 C 3.806129 4.526036 4.956938 5.380278 4.525991 22 H 4.795111 5.527546 5.850503 6.414470 5.527524 23 H 3.232336 4.749931 5.373351 5.444708 4.749807 11 12 13 14 15 11 H 0.000000 12 H 1.758413 0.000000 13 H 2.531909 2.510571 0.000000 14 H 4.190091 4.179134 4.773142 0.000000 15 C 2.695426 3.442925 2.177465 3.486183 0.000000 16 H 2.445900 3.685266 2.498515 4.190507 1.096707 17 C 3.300307 3.935147 3.486166 2.177459 1.552870 18 H 3.394344 4.373594 4.190629 2.498491 2.210205 19 O 4.657704 5.181588 4.312241 2.772154 2.362924 20 O 4.044144 4.637188 2.772143 4.312416 1.425998 21 C 4.956929 5.380190 3.877827 3.878043 2.306376 22 H 5.850527 6.414413 4.760914 4.761066 3.164974 23 H 5.373233 5.444506 3.982203 3.982666 2.896305 16 17 18 19 20 16 H 0.000000 17 C 2.210210 0.000000 18 H 2.371256 1.096707 0.000000 19 O 3.096565 1.426031 2.041439 0.000000 20 O 2.041410 2.362906 3.096363 2.285993 0.000000 21 C 3.106199 2.306401 3.106094 1.413653 1.413681 22 H 3.743779 3.164971 3.743598 2.050952 2.050944 23 H 3.861579 2.896403 3.861597 2.073958 2.073977 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.099932 1.798481 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.635349 -0.669485 1.480175 2 6 0 -0.730850 -1.294206 0.107409 3 6 0 -0.730715 1.294179 0.107881 4 6 0 -0.635234 0.668950 1.480414 5 1 0 -0.573032 -1.277111 2.378094 6 1 0 -0.572829 1.276239 2.378555 7 6 0 -2.033549 -0.777754 -0.572230 8 1 0 -2.092480 -1.167186 -1.595527 9 1 0 -2.900575 -1.169220 -0.033799 10 6 0 -2.033493 0.778105 -0.571899 11 1 0 -2.092455 1.167973 -1.595028 12 1 0 -2.900463 1.169400 -0.033254 13 1 0 -0.711717 2.386550 0.142555 14 1 0 -0.711975 -2.386591 0.141695 15 6 0 0.441245 0.776520 -0.762893 16 1 0 0.346679 1.185835 -1.775950 17 6 0 0.441214 -0.776350 -0.763073 18 1 0 0.346861 -1.185421 -1.776249 19 8 0 1.730195 -1.142991 -0.275562 20 8 0 1.730314 1.143002 -0.275592 21 6 0 2.341198 -0.000037 0.289013 22 1 0 3.406157 -0.000071 0.026577 23 1 0 2.224958 -0.000016 1.382786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405183 1.1615465 1.0592939 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8922814868 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.43D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000700 -0.000004 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.602484697 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0092 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 -0.000132599 0.000149180 -0.000085250 2 6 0.000091159 -0.000002329 0.000356454 3 6 0.000084309 0.000001742 0.000352767 4 6 -0.000126828 -0.000148777 -0.000084256 5 1 0.000002460 -0.000023754 -0.000071619 6 1 0.000002827 0.000023469 -0.000071848 7 6 -0.000257821 -0.000135854 -0.000057887 8 1 0.000038260 0.000046024 -0.000032268 9 1 0.000026436 0.000068211 0.000049650 10 6 -0.000257331 0.000135674 -0.000058064 11 1 0.000038271 -0.000046077 -0.000031875 12 1 0.000025908 -0.000068641 0.000050309 13 1 0.000006091 -0.000101918 -0.000027340 14 1 0.000005349 0.000102075 -0.000027785 15 6 -0.000250327 -0.000267327 -0.000217322 16 1 -0.000028291 -0.000048978 -0.000077156 17 6 -0.000267180 0.000270726 -0.000215776 18 1 -0.000025090 0.000050224 -0.000076490 19 8 0.000526755 0.000195380 0.000130852 20 8 0.000514295 -0.000188837 0.000143149 21 6 -0.000172455 -0.000011128 0.000253217 22 1 0.000049128 0.000000600 -0.000279840 23 1 0.000106674 0.000000315 0.000078379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526755 RMS 0.000162890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421136 RMS 0.000091175 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.11D-05 DEPred=-3.19D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 8.4853D-01 1.2290D-01 Trust test= 9.75D-01 RLast= 4.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01074 0.01164 0.01620 Eigenvalues --- 0.01838 0.01965 0.03045 0.03159 0.03712 Eigenvalues --- 0.04264 0.04478 0.04603 0.04828 0.04889 Eigenvalues --- 0.04944 0.05004 0.05551 0.06526 0.06866 Eigenvalues --- 0.07455 0.07564 0.07738 0.07798 0.08223 Eigenvalues --- 0.08374 0.08836 0.09621 0.10128 0.10174 Eigenvalues --- 0.11740 0.12142 0.12407 0.15000 0.16000 Eigenvalues --- 0.16861 0.18520 0.21694 0.23662 0.24232 Eigenvalues --- 0.25344 0.25537 0.27288 0.28067 0.28678 Eigenvalues --- 0.29871 0.32507 0.32904 0.33019 0.33096 Eigenvalues --- 0.33183 0.33194 0.33340 0.33381 0.33738 Eigenvalues --- 0.33913 0.34910 0.35904 0.36214 0.36249 Eigenvalues --- 0.37360 0.39068 0.51391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.10658224D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97091 0.04770 -0.01860 Iteration 1 RMS(Cart)= 0.00121852 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85585 -0.00013 0.00002 -0.00066 -0.00064 2.85521 R2 2.52928 0.00014 0.00006 0.00020 0.00025 2.52953 R3 2.05220 -0.00007 0.00005 -0.00028 -0.00023 2.05197 R4 2.94316 -0.00011 -0.00006 -0.00022 -0.00027 2.94288 R5 2.06563 0.00010 -0.00005 0.00040 0.00035 2.06598 R6 2.92734 -0.00010 -0.00012 0.00032 0.00020 2.92754 R7 2.85585 -0.00013 0.00002 -0.00066 -0.00064 2.85521 R8 2.94316 -0.00011 -0.00006 -0.00022 -0.00028 2.94289 R9 2.06563 0.00010 -0.00005 0.00040 0.00035 2.06598 R10 2.92737 -0.00010 -0.00011 0.00030 0.00018 2.92755 R11 2.05220 -0.00007 0.00005 -0.00028 -0.00023 2.05197 R12 2.07205 0.00005 -0.00003 0.00018 0.00015 2.07219 R13 2.06568 0.00007 -0.00009 0.00036 0.00027 2.06594 R14 2.94015 0.00008 0.00013 -0.00036 -0.00023 2.93992 R15 2.07205 0.00005 -0.00003 0.00018 0.00015 2.07219 R16 2.06568 0.00007 -0.00009 0.00036 0.00027 2.06594 R17 2.07248 0.00009 -0.00004 0.00042 0.00038 2.07286 R18 2.93450 0.00027 -0.00004 0.00184 0.00180 2.93630 R19 2.69475 -0.00041 -0.00020 -0.00116 -0.00136 2.69338 R20 2.07248 0.00009 -0.00004 0.00042 0.00038 2.07286 R21 2.69481 -0.00042 -0.00021 -0.00120 -0.00140 2.69341 R22 2.67142 0.00020 -0.00023 0.00039 0.00015 2.67157 R23 2.67147 0.00019 -0.00023 0.00035 0.00011 2.67158 R24 2.07269 0.00002 0.00001 0.00030 0.00031 2.07300 R25 2.07857 0.00009 0.00005 0.00048 0.00054 2.07911 A1 1.99714 0.00003 0.00003 0.00020 0.00023 1.99738 A2 2.12163 -0.00004 0.00013 0.00007 0.00020 2.12182 A3 2.16442 0.00001 -0.00016 -0.00027 -0.00043 2.16399 A4 1.88827 0.00005 0.00006 0.00069 0.00074 1.88902 A5 1.96441 0.00001 0.00007 0.00026 0.00032 1.96474 A6 1.90121 -0.00006 -0.00004 -0.00080 -0.00084 1.90037 A7 1.93855 0.00003 0.00001 -0.00001 0.00000 1.93854 A8 1.85125 -0.00006 -0.00015 -0.00008 -0.00022 1.85102 A9 1.91627 0.00002 0.00004 -0.00009 -0.00005 1.91623 A10 1.88827 0.00005 0.00006 0.00068 0.00073 1.88900 A11 1.96442 0.00001 0.00007 0.00025 0.00032 1.96474 A12 1.90125 -0.00006 -0.00003 -0.00081 -0.00085 1.90040 A13 1.93855 0.00003 0.00001 -0.00001 -0.00001 1.93855 A14 1.85121 -0.00006 -0.00015 -0.00006 -0.00021 1.85101 A15 1.91626 0.00002 0.00004 -0.00008 -0.00004 1.91622 A16 1.99714 0.00003 0.00003 0.00020 0.00023 1.99738 A17 2.16441 0.00001 -0.00016 -0.00027 -0.00043 2.16398 A18 2.12163 -0.00004 0.00013 0.00006 0.00019 2.12182 A19 1.91180 0.00000 -0.00008 0.00025 0.00017 1.91198 A20 1.90682 -0.00005 -0.00012 -0.00025 -0.00037 1.90645 A21 1.90867 0.00003 0.00002 0.00022 0.00024 1.90891 A22 1.86489 -0.00001 0.00008 -0.00021 -0.00014 1.86475 A23 1.93410 0.00003 0.00001 0.00016 0.00017 1.93428 A24 1.93697 0.00000 0.00008 -0.00018 -0.00010 1.93687 A25 1.90867 0.00003 0.00002 0.00022 0.00024 1.90891 A26 1.91180 0.00000 -0.00008 0.00026 0.00018 1.91198 A27 1.90682 -0.00005 -0.00012 -0.00027 -0.00038 1.90644 A28 1.93410 0.00003 0.00001 0.00017 0.00018 1.93428 A29 1.93697 0.00000 0.00008 -0.00018 -0.00010 1.93687 A30 1.86489 -0.00001 0.00008 -0.00021 -0.00014 1.86475 A31 1.90635 0.00010 -0.00013 0.00097 0.00084 1.90719 A32 1.91157 0.00000 0.00006 -0.00023 -0.00017 1.91140 A33 1.98879 -0.00024 -0.00009 -0.00198 -0.00207 1.98671 A34 1.95316 -0.00002 -0.00010 0.00068 0.00057 1.95373 A35 1.87307 0.00007 0.00028 0.00051 0.00079 1.87386 A36 1.83077 0.00008 -0.00001 0.00003 0.00002 1.83079 A37 1.91160 0.00000 0.00006 -0.00025 -0.00019 1.91141 A38 1.90641 0.00010 -0.00013 0.00095 0.00081 1.90722 A39 1.98870 -0.00023 -0.00009 -0.00195 -0.00204 1.98666 A40 1.95315 -0.00002 -0.00010 0.00068 0.00057 1.95372 A41 1.83076 0.00009 -0.00001 0.00004 0.00003 1.83079 A42 1.87307 0.00007 0.00028 0.00052 0.00080 1.87387 A43 1.89583 -0.00014 -0.00011 0.00089 0.00078 1.89660 A44 1.89580 -0.00014 -0.00011 0.00090 0.00079 1.89659 A45 1.88331 0.00012 0.00012 0.00052 0.00064 1.88395 A46 1.90083 -0.00011 0.00010 -0.00091 -0.00082 1.90002 A47 1.92994 -0.00005 0.00009 -0.00007 0.00002 1.92997 A48 1.90079 -0.00011 0.00010 -0.00089 -0.00080 1.89999 A49 1.92994 -0.00005 0.00009 -0.00005 0.00004 1.92998 A50 1.91829 0.00019 -0.00048 0.00135 0.00087 1.91916 D1 -1.00932 0.00010 0.00009 0.00096 0.00105 -1.00827 D2 3.12522 0.00002 0.00000 0.00031 0.00031 3.12553 D3 0.99571 0.00003 -0.00007 0.00081 0.00075 0.99645 D4 2.13219 0.00007 0.00007 0.00089 0.00096 2.13315 D5 -0.01646 -0.00002 -0.00002 0.00025 0.00022 -0.01623 D6 -2.14597 -0.00001 -0.00009 0.00075 0.00066 -2.14531 D7 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D8 3.14149 -0.00004 -0.00002 -0.00006 -0.00008 3.14141 D9 -3.14145 0.00004 0.00002 0.00002 0.00004 -3.14141 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D11 3.07866 -0.00004 -0.00011 -0.00034 -0.00045 3.07821 D12 -1.16724 -0.00008 -0.00013 -0.00060 -0.00073 -1.16797 D13 0.95591 -0.00009 -0.00009 -0.00084 -0.00093 0.95498 D14 -1.04026 0.00004 0.00002 0.00045 0.00047 -1.03980 D15 0.99701 0.00000 0.00000 0.00019 0.00019 0.99720 D16 3.12017 -0.00002 0.00004 -0.00005 -0.00001 3.12015 D17 1.04107 0.00004 -0.00002 0.00029 0.00027 1.04134 D18 3.07834 0.00000 -0.00004 0.00004 0.00000 3.07834 D19 -1.08169 -0.00002 0.00000 -0.00020 -0.00020 -1.08189 D20 -0.94537 -0.00001 0.00005 -0.00043 -0.00037 -0.94574 D21 -3.09013 -0.00005 0.00023 -0.00172 -0.00149 -3.09162 D22 1.09882 -0.00005 0.00002 -0.00177 -0.00175 1.09707 D23 1.08352 -0.00001 0.00002 -0.00006 -0.00004 1.08348 D24 -1.06125 -0.00005 0.00020 -0.00135 -0.00115 -1.06240 D25 3.12770 -0.00005 -0.00001 -0.00140 -0.00141 3.12629 D26 -3.10377 0.00001 -0.00003 -0.00016 -0.00020 -3.10396 D27 1.03465 -0.00003 0.00014 -0.00145 -0.00131 1.03334 D28 -1.05959 -0.00004 -0.00006 -0.00151 -0.00157 -1.06115 D29 1.00925 -0.00010 -0.00009 -0.00090 -0.00098 1.00826 D30 -2.13219 -0.00007 -0.00007 -0.00089 -0.00096 -2.13314 D31 -3.12528 -0.00002 0.00000 -0.00026 -0.00026 -3.12554 D32 0.01647 0.00002 0.00002 -0.00025 -0.00023 0.01624 D33 -0.99576 -0.00003 0.00007 -0.00076 -0.00069 -0.99645 D34 2.14599 0.00001 0.00009 -0.00075 -0.00066 2.14533 D35 -0.95599 0.00009 0.00009 0.00086 0.00094 -0.95504 D36 -3.07874 0.00004 0.00011 0.00035 0.00046 -3.07828 D37 1.16717 0.00007 0.00013 0.00061 0.00074 1.16790 D38 -3.12025 0.00002 -0.00004 0.00008 0.00004 -3.12021 D39 1.04018 -0.00004 -0.00002 -0.00043 -0.00045 1.03974 D40 -0.99710 0.00000 0.00000 -0.00017 -0.00017 -0.99726 D41 1.08164 0.00002 0.00000 0.00022 0.00021 1.08185 D42 -1.04111 -0.00004 0.00002 -0.00029 -0.00027 -1.04138 D43 -3.07839 0.00000 0.00004 -0.00003 0.00001 -3.07839 D44 3.08990 0.00005 -0.00023 0.00181 0.00159 3.09149 D45 0.94519 0.00001 -0.00005 0.00049 0.00044 0.94563 D46 -1.09903 0.00005 -0.00002 0.00185 0.00183 -1.09721 D47 1.06102 0.00005 -0.00020 0.00145 0.00125 1.06228 D48 -1.08369 0.00001 -0.00002 0.00013 0.00011 -1.08358 D49 -3.12792 0.00005 0.00001 0.00149 0.00149 -3.12642 D50 -1.03485 0.00003 -0.00014 0.00155 0.00140 -1.03345 D51 3.10362 -0.00001 0.00003 0.00023 0.00026 3.10388 D52 1.05939 0.00004 0.00006 0.00158 0.00164 1.06104 D53 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D54 2.10930 0.00004 -0.00008 0.00056 0.00048 2.10978 D55 -2.10481 0.00005 0.00008 0.00028 0.00036 -2.10445 D56 -2.10918 -0.00004 0.00008 -0.00058 -0.00050 -2.10969 D57 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D58 2.06914 0.00000 0.00016 -0.00028 -0.00012 2.06901 D59 2.10492 -0.00005 -0.00008 -0.00030 -0.00038 2.10454 D60 -2.06902 0.00000 -0.00016 0.00027 0.00011 -2.06891 D61 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D62 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D63 2.11692 0.00011 -0.00019 0.00141 0.00122 2.11814 D64 -2.14101 0.00023 0.00008 0.00239 0.00247 -2.13854 D65 -2.11656 -0.00011 0.00019 -0.00157 -0.00138 -2.11794 D66 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00012 D67 2.02549 0.00012 0.00028 0.00087 0.00114 2.02663 D68 2.14136 -0.00023 -0.00008 -0.00252 -0.00261 2.13875 D69 -2.02504 -0.00012 -0.00028 -0.00105 -0.00133 -2.02638 D70 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D71 1.85519 -0.00004 -0.00012 0.00179 0.00166 1.85685 D72 -2.31512 -0.00002 -0.00015 0.00212 0.00197 -2.31314 D73 -0.23525 0.00004 -0.00014 0.00316 0.00302 -0.23223 D74 -1.85553 0.00004 0.00013 -0.00165 -0.00152 -1.85705 D75 0.23489 -0.00004 0.00014 -0.00303 -0.00288 0.23201 D76 2.31475 0.00002 0.00015 -0.00198 -0.00183 2.31292 D77 -0.39243 0.00004 -0.00028 0.00517 0.00489 -0.38753 D78 -2.45324 0.00015 -0.00051 0.00645 0.00593 -2.44731 D79 1.72035 0.00002 -0.00004 0.00540 0.00536 1.72571 D80 0.39258 -0.00004 0.00028 -0.00523 -0.00495 0.38763 D81 2.45342 -0.00016 0.00051 -0.00652 -0.00600 2.44742 D82 -1.72020 -0.00002 0.00004 -0.00545 -0.00541 -1.72561 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005528 0.001800 NO RMS Displacement 0.001219 0.001200 NO Predicted change in Energy=-4.968186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625998 0.669937 1.486443 2 6 0 0.731707 1.294482 0.114720 3 6 0 0.731710 -1.294395 0.115870 4 6 0 0.625991 -0.668633 1.487036 5 1 0 0.556968 1.277337 2.383873 6 1 0 0.556957 -1.275237 2.385005 7 6 0 2.038378 0.777617 -0.556598 8 1 0 2.104114 1.166999 -1.579583 9 1 0 2.901984 1.169215 -0.012510 10 6 0 2.038396 -0.778121 -0.555876 11 1 0 2.104193 -1.168454 -1.578495 12 1 0 2.901984 -1.169189 -0.011378 13 1 0 0.712810 -2.386950 0.150621 14 1 0 0.712808 2.387068 0.148507 15 6 0 -0.434842 -0.777259 -0.762613 16 1 0 -0.335151 -1.187521 -1.775013 17 6 0 -0.434876 0.776566 -0.763244 18 1 0 -0.335327 1.186002 -1.775993 19 8 0 -1.725085 1.143139 -0.281129 20 8 0 -1.725088 -1.143498 -0.280379 21 6 0 -2.340721 0.000009 0.278236 22 1 0 -3.403151 -0.000096 0.005082 23 1 0 -2.234484 0.000374 1.373310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510912 0.000000 3 C 2.397550 2.588877 0.000000 4 C 1.338570 2.397551 1.510911 0.000000 5 H 1.085855 2.275936 3.433392 2.143801 0.000000 6 H 2.143800 3.433393 2.275935 1.085855 2.552574 7 C 2.486047 1.557308 2.540241 2.874529 3.330266 8 H 3.439828 2.184128 3.288847 3.867628 4.256151 9 H 2.770605 2.177609 3.285718 3.287320 3.354615 10 C 2.874510 2.540240 1.557308 2.486034 3.880936 11 H 3.867633 3.288882 2.184134 3.439823 4.906746 12 H 3.287243 3.285678 2.177604 2.770550 4.149918 13 H 3.337142 3.681656 1.093271 2.178568 4.294031 14 H 2.178565 1.093271 3.681655 3.337140 2.500530 15 C 2.877153 2.534297 1.549195 2.489595 3.886570 16 H 3.874410 3.296910 2.173718 3.440058 4.916069 17 C 2.489561 1.549185 2.534293 2.877117 3.337495 18 H 3.440052 2.173736 3.296981 3.874425 4.255470 19 O 2.979232 2.493076 3.483535 3.454921 3.511127 20 O 3.455114 3.483632 2.493118 2.979400 4.262213 21 C 3.272612 3.337996 3.337915 3.272562 3.802878 22 H 4.344815 4.334167 4.334115 4.344780 4.793018 23 H 2.939978 3.472327 3.472159 2.939867 3.231730 6 7 8 9 10 6 H 0.000000 7 C 3.880960 0.000000 8 H 4.906748 1.096557 0.000000 9 H 4.150009 1.093251 1.758500 0.000000 10 C 3.330250 1.555738 2.199042 2.198442 0.000000 11 H 4.256133 2.199044 2.335453 2.924632 1.096557 12 H 3.354557 2.198439 2.924661 2.338404 1.093251 13 H 2.500534 3.503109 4.190452 4.179163 2.201056 14 H 4.294029 2.201055 2.531915 2.510296 3.503107 15 C 3.337536 2.928634 3.300587 3.935203 2.481864 16 H 4.255502 3.313599 3.395875 4.374890 2.699560 17 C 3.886528 2.481872 2.695426 3.442733 2.928673 18 H 4.916073 2.699662 2.447409 3.686508 3.313763 19 O 4.261986 3.791192 4.043429 4.634933 4.234443 20 O 3.511318 4.234460 4.657157 5.179787 3.791201 21 C 3.802798 4.525277 4.956805 5.379362 4.525251 22 H 4.792961 5.525446 5.848354 6.412669 5.525435 23 H 3.231540 4.752473 5.376246 5.447017 4.752401 11 12 13 14 15 11 H 0.000000 12 H 1.758501 0.000000 13 H 2.531900 2.510312 0.000000 14 H 4.190491 4.179117 4.774018 0.000000 15 C 2.695440 3.442727 2.177661 3.487148 0.000000 16 H 2.447321 3.686433 2.498983 4.192354 1.096908 17 C 3.300698 3.935213 3.487143 2.177656 1.553825 18 H 3.396134 4.375040 4.192424 2.498969 2.211614 19 O 4.657250 5.179710 4.311759 2.770428 2.363150 20 O 4.043404 4.634956 2.770430 4.311864 1.425277 21 C 4.956815 5.379300 3.877875 3.878005 2.306488 22 H 5.848385 6.412627 4.760188 4.760277 3.162941 23 H 5.376191 5.446884 3.985076 3.985346 2.899240 16 17 18 19 20 16 H 0.000000 17 C 2.211619 0.000000 18 H 2.373524 1.096909 0.000000 19 O 3.097673 1.425289 2.041539 0.000000 20 O 2.041517 2.363144 3.097558 2.286636 0.000000 21 C 3.106183 2.306505 3.106130 1.413734 1.413741 22 H 3.740500 3.162939 3.740402 2.050563 2.050550 23 H 3.864000 2.899297 3.864017 2.074263 2.074275 21 22 23 21 C 0.000000 22 H 1.096982 0.000000 23 H 1.100216 1.799397 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.632231 -0.669439 1.479872 2 6 0 -0.730709 -1.294447 0.107821 3 6 0 -0.730631 1.294430 0.108091 4 6 0 -0.632183 0.669132 1.480010 5 1 0 -0.567967 -1.276536 2.377860 6 1 0 -0.567876 1.276038 2.378125 7 6 0 -2.033796 -0.777768 -0.570571 8 1 0 -2.094137 -1.167496 -1.593756 9 1 0 -2.900279 -1.169154 -0.030922 10 6 0 -2.033766 0.777970 -0.570377 11 1 0 -2.094143 1.167957 -1.593462 12 1 0 -2.900207 1.169250 -0.030584 13 1 0 -0.711879 2.386997 0.142570 14 1 0 -0.712026 -2.387021 0.142079 15 6 0 0.440531 0.776959 -0.764037 16 1 0 0.346206 1.186880 -1.777089 17 6 0 0.440516 -0.776866 -0.764140 18 1 0 0.346308 -1.186644 -1.777262 19 8 0 1.728146 -1.143316 -0.275088 20 8 0 1.728221 1.143321 -0.275115 21 6 0 2.340855 -0.000016 0.287135 22 1 0 3.404714 -0.000037 0.019602 23 1 0 2.228831 -0.000005 1.381633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404617 1.1625795 1.0598822 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9854200514 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000429 -0.000006 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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(RB3LYP) = -500.602490858 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0092 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 -0.000021090 -0.000079615 -0.000000318 2 6 0.000079037 0.000025305 0.000012465 3 6 0.000077013 -0.000025669 0.000010703 4 6 -0.000022455 0.000079842 -0.000000232 5 1 -0.000012064 0.000039632 -0.000014210 6 1 -0.000012029 -0.000039631 -0.000014215 7 6 -0.000061087 -0.000030877 0.000036563 8 1 0.000010134 0.000025684 0.000016346 9 1 -0.000007375 0.000022628 -0.000016038 10 6 -0.000060334 0.000030667 0.000036984 11 1 0.000009984 -0.000025581 0.000016416 12 1 -0.000007148 -0.000022820 -0.000016201 13 1 -0.000004264 0.000019846 -0.000017954 14 1 -0.000004484 -0.000019782 -0.000018069 15 6 0.000018766 0.000032835 -0.000160506 16 1 -0.000002644 0.000038907 0.000017811 17 6 0.000012271 -0.000032634 -0.000159106 18 1 -0.000001847 -0.000037970 0.000018506 19 8 0.000132210 0.000116100 0.000134543 20 8 0.000129532 -0.000113700 0.000140704 21 6 -0.000397316 -0.000003607 0.000182839 22 1 0.000070465 0.000000647 -0.000084258 23 1 0.000074723 -0.000000209 -0.000122775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397316 RMS 0.000078789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128025 RMS 0.000030550 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.16D-06 DEPred=-4.97D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1445D-02 Trust test= 1.24D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00763 0.01163 0.01620 Eigenvalues --- 0.01838 0.01962 0.02954 0.03160 0.03711 Eigenvalues --- 0.04262 0.04476 0.04610 0.04850 0.04894 Eigenvalues --- 0.04943 0.05015 0.05463 0.06527 0.06696 Eigenvalues --- 0.07444 0.07565 0.07740 0.07884 0.08381 Eigenvalues --- 0.08466 0.08779 0.09179 0.10136 0.10303 Eigenvalues --- 0.11742 0.12146 0.12534 0.15245 0.16000 Eigenvalues --- 0.16848 0.18524 0.21816 0.23976 0.24229 Eigenvalues --- 0.25538 0.25882 0.27251 0.28068 0.28771 Eigenvalues --- 0.29975 0.32768 0.32904 0.33019 0.33096 Eigenvalues --- 0.33190 0.33194 0.33357 0.33381 0.33876 Eigenvalues --- 0.34583 0.35556 0.35915 0.36214 0.36983 Eigenvalues --- 0.39068 0.39416 0.52090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.88631126D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36510 -0.32722 -0.05911 0.02124 Iteration 1 RMS(Cart)= 0.00111261 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85521 -0.00001 -0.00026 0.00005 -0.00021 2.85500 R2 2.52953 -0.00003 0.00003 0.00003 0.00006 2.52959 R3 2.05197 0.00001 -0.00014 0.00010 -0.00005 2.05192 R4 2.94288 -0.00007 -0.00003 -0.00032 -0.00035 2.94253 R5 2.06598 -0.00002 0.00019 -0.00012 0.00007 2.06605 R6 2.92754 0.00000 0.00022 -0.00002 0.00020 2.92774 R7 2.85521 -0.00001 -0.00026 0.00005 -0.00021 2.85500 R8 2.94289 -0.00007 -0.00003 -0.00032 -0.00035 2.94254 R9 2.06598 -0.00002 0.00019 -0.00012 0.00007 2.06605 R10 2.92755 -0.00001 0.00021 -0.00003 0.00018 2.92774 R11 2.05197 0.00001 -0.00014 0.00010 -0.00005 2.05192 R12 2.07219 0.00000 0.00009 -0.00006 0.00003 2.07222 R13 2.06594 -0.00001 0.00020 -0.00013 0.00008 2.06602 R14 2.93992 0.00001 -0.00023 0.00008 -0.00016 2.93976 R15 2.07219 0.00000 0.00009 -0.00006 0.00003 2.07222 R16 2.06594 -0.00001 0.00020 -0.00013 0.00008 2.06602 R17 2.07286 -0.00003 0.00019 -0.00015 0.00004 2.07289 R18 2.93630 -0.00005 0.00071 -0.00046 0.00026 2.93656 R19 2.69338 0.00005 -0.00028 0.00002 -0.00026 2.69312 R20 2.07286 -0.00003 0.00019 -0.00015 0.00004 2.07289 R21 2.69341 0.00004 -0.00029 0.00001 -0.00028 2.69312 R22 2.67157 0.00013 0.00031 0.00010 0.00041 2.67198 R23 2.67158 0.00012 0.00030 0.00009 0.00039 2.67197 R24 2.07300 -0.00005 0.00011 -0.00011 0.00000 2.07299 R25 2.07911 -0.00011 0.00015 -0.00036 -0.00021 2.07890 A1 1.99738 0.00000 0.00005 -0.00004 0.00002 1.99739 A2 2.12182 -0.00004 -0.00007 -0.00010 -0.00016 2.12166 A3 2.16399 0.00004 0.00001 0.00013 0.00015 2.16413 A4 1.88902 0.00001 0.00020 0.00014 0.00035 1.88936 A5 1.96474 0.00001 0.00004 0.00016 0.00021 1.96494 A6 1.90037 -0.00003 -0.00026 -0.00030 -0.00056 1.89981 A7 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A8 1.85102 0.00002 0.00009 0.00013 0.00022 1.85125 A9 1.91623 0.00000 -0.00006 -0.00013 -0.00019 1.91604 A10 1.88900 0.00001 0.00020 0.00015 0.00035 1.88935 A11 1.96474 0.00001 0.00004 0.00016 0.00020 1.96494 A12 1.90040 -0.00003 -0.00027 -0.00031 -0.00058 1.89982 A13 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A14 1.85101 0.00002 0.00010 0.00014 0.00024 1.85124 A15 1.91622 0.00000 -0.00006 -0.00013 -0.00019 1.91604 A16 1.99738 0.00000 0.00005 -0.00004 0.00002 1.99739 A17 2.16398 0.00004 0.00001 0.00014 0.00015 2.16413 A18 2.12182 -0.00004 -0.00007 -0.00010 -0.00017 2.12166 A19 1.91198 -0.00001 0.00016 -0.00025 -0.00010 1.91188 A20 1.90645 -0.00001 0.00001 -0.00010 -0.00010 1.90635 A21 1.90891 0.00000 0.00006 0.00001 0.00007 1.90898 A22 1.86475 -0.00001 -0.00013 -0.00014 -0.00027 1.86448 A23 1.93428 0.00001 0.00005 0.00019 0.00024 1.93452 A24 1.93687 0.00002 -0.00014 0.00028 0.00014 1.93702 A25 1.90891 0.00000 0.00006 0.00001 0.00007 1.90898 A26 1.91198 -0.00001 0.00016 -0.00026 -0.00010 1.91189 A27 1.90644 -0.00001 0.00000 -0.00010 -0.00010 1.90635 A28 1.93428 0.00001 0.00005 0.00019 0.00024 1.93452 A29 1.93687 0.00002 -0.00014 0.00028 0.00015 1.93702 A30 1.86475 -0.00001 -0.00013 -0.00014 -0.00027 1.86448 A31 1.90719 0.00003 0.00045 0.00003 0.00049 1.90768 A32 1.91140 0.00000 -0.00014 0.00007 -0.00007 1.91133 A33 1.98671 -0.00006 -0.00064 -0.00048 -0.00112 1.98560 A34 1.95373 -0.00002 0.00032 -0.00036 -0.00004 1.95369 A35 1.87386 0.00002 -0.00003 0.00059 0.00056 1.87441 A36 1.83079 0.00003 0.00001 0.00014 0.00015 1.83094 A37 1.91141 0.00000 -0.00014 0.00006 -0.00008 1.91133 A38 1.90722 0.00003 0.00044 0.00002 0.00047 1.90769 A39 1.98666 -0.00006 -0.00062 -0.00046 -0.00108 1.98558 A40 1.95372 -0.00002 0.00032 -0.00036 -0.00004 1.95369 A41 1.83079 0.00003 0.00002 0.00014 0.00016 1.83095 A42 1.87387 0.00002 -0.00003 0.00058 0.00055 1.87443 A43 1.89660 0.00001 0.00043 0.00059 0.00101 1.89762 A44 1.89659 0.00001 0.00044 0.00060 0.00103 1.89761 A45 1.88395 -0.00005 0.00009 0.00008 0.00017 1.88411 A46 1.90002 0.00002 -0.00040 0.00042 0.00002 1.90004 A47 1.92997 -0.00004 -0.00009 -0.00058 -0.00067 1.92930 A48 1.89999 0.00002 -0.00039 0.00043 0.00004 1.90003 A49 1.92998 -0.00004 -0.00009 -0.00058 -0.00066 1.92931 A50 1.91916 0.00009 0.00085 0.00026 0.00110 1.92026 D1 -1.00827 0.00001 0.00028 0.00008 0.00036 -1.00791 D2 3.12553 0.00000 0.00012 -0.00010 0.00001 3.12554 D3 0.99645 0.00002 0.00035 0.00016 0.00051 0.99697 D4 2.13315 0.00001 0.00027 0.00066 0.00093 2.13409 D5 -0.01623 0.00000 0.00011 0.00047 0.00058 -0.01565 D6 -2.14531 0.00002 0.00035 0.00073 0.00108 -2.14423 D7 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D8 3.14141 0.00000 0.00000 0.00059 0.00059 -3.14118 D9 -3.14141 0.00000 -0.00001 -0.00058 -0.00059 3.14119 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07821 0.00000 -0.00004 0.00003 -0.00001 3.07820 D12 -1.16797 -0.00002 -0.00011 -0.00034 -0.00045 -1.16842 D13 0.95498 -0.00001 -0.00024 -0.00005 -0.00029 0.95469 D14 -1.03980 0.00002 0.00014 0.00032 0.00047 -1.03933 D15 0.99720 -0.00001 0.00007 -0.00005 0.00003 0.99723 D16 3.12015 0.00001 -0.00005 0.00024 0.00019 3.12034 D17 1.04134 0.00002 0.00012 0.00024 0.00036 1.04170 D18 3.07834 0.00000 0.00005 -0.00013 -0.00008 3.07826 D19 -1.08189 0.00001 -0.00008 0.00016 0.00008 -1.08181 D20 -0.94574 -0.00002 -0.00020 -0.00019 -0.00039 -0.94613 D21 -3.09162 -0.00001 -0.00079 0.00020 -0.00060 -3.09222 D22 1.09707 -0.00002 -0.00066 -0.00026 -0.00092 1.09615 D23 1.08348 -0.00001 -0.00004 -0.00010 -0.00014 1.08334 D24 -1.06240 0.00000 -0.00064 0.00029 -0.00035 -1.06275 D25 3.12629 -0.00001 -0.00051 -0.00017 -0.00067 3.12562 D26 -3.10396 0.00000 -0.00003 -0.00012 -0.00015 -3.10411 D27 1.03334 0.00000 -0.00063 0.00027 -0.00036 1.03298 D28 -1.06115 -0.00001 -0.00050 -0.00018 -0.00068 -1.06183 D29 1.00826 -0.00001 -0.00026 -0.00010 -0.00036 1.00790 D30 -2.13314 -0.00001 -0.00027 -0.00066 -0.00093 -2.13408 D31 -3.12554 0.00000 -0.00010 0.00009 -0.00001 -3.12555 D32 0.01624 0.00000 -0.00012 -0.00047 -0.00059 0.01565 D33 -0.99645 -0.00002 -0.00034 -0.00018 -0.00052 -0.99697 D34 2.14533 -0.00002 -0.00035 -0.00074 -0.00110 2.14424 D35 -0.95504 0.00001 0.00025 0.00006 0.00031 -0.95473 D36 -3.07828 0.00000 0.00005 -0.00002 0.00003 -3.07825 D37 1.16790 0.00002 0.00012 0.00035 0.00047 1.16837 D38 -3.12021 -0.00001 0.00006 -0.00023 -0.00017 -3.12038 D39 1.03974 -0.00002 -0.00014 -0.00031 -0.00045 1.03929 D40 -0.99726 0.00001 -0.00007 0.00006 -0.00001 -0.99727 D41 1.08185 -0.00001 0.00008 -0.00016 -0.00007 1.08178 D42 -1.04138 -0.00002 -0.00011 -0.00023 -0.00035 -1.04173 D43 -3.07839 0.00000 -0.00005 0.00014 0.00009 -3.07830 D44 3.09149 0.00001 0.00083 -0.00016 0.00067 3.09216 D45 0.94563 0.00002 0.00022 0.00022 0.00044 0.94607 D46 -1.09721 0.00002 0.00069 0.00030 0.00100 -1.09621 D47 1.06228 0.00000 0.00067 -0.00025 0.00042 1.06270 D48 -1.08358 0.00001 0.00007 0.00013 0.00020 -1.08339 D49 -3.12642 0.00001 0.00054 0.00021 0.00075 -3.12567 D50 -1.03345 0.00000 0.00066 -0.00024 0.00042 -1.03303 D51 3.10388 0.00000 0.00006 0.00014 0.00019 3.10407 D52 1.06104 0.00001 0.00053 0.00022 0.00075 1.06178 D53 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 D54 2.10978 0.00000 0.00026 -0.00020 0.00006 2.10984 D55 -2.10445 0.00000 0.00004 -0.00007 -0.00003 -2.10448 D56 -2.10969 0.00000 -0.00027 0.00018 -0.00009 -2.10977 D57 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D58 2.06901 0.00000 -0.00023 0.00012 -0.00011 2.06891 D59 2.10454 0.00000 -0.00004 0.00005 0.00001 2.10455 D60 -2.06891 0.00000 0.00023 -0.00014 0.00008 -2.06883 D61 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D62 0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00004 D63 2.11814 0.00002 0.00066 -0.00018 0.00047 2.11861 D64 -2.13854 0.00006 0.00079 0.00041 0.00120 -2.13733 D65 -2.11794 -0.00002 -0.00071 0.00013 -0.00059 -2.11853 D66 0.00012 0.00000 -0.00004 -0.00004 -0.00008 0.00005 D67 2.02663 0.00003 0.00010 0.00056 0.00065 2.02729 D68 2.13875 -0.00006 -0.00084 -0.00047 -0.00132 2.13743 D69 -2.02638 -0.00004 -0.00017 -0.00064 -0.00080 -2.02718 D70 0.00014 0.00000 -0.00003 -0.00004 -0.00007 0.00006 D71 1.85685 0.00002 0.00078 0.00196 0.00275 1.85960 D72 -2.31314 0.00003 0.00094 0.00212 0.00305 -2.31009 D73 -0.23223 0.00003 0.00130 0.00205 0.00335 -0.22887 D74 -1.85705 -0.00002 -0.00073 -0.00190 -0.00264 -1.85969 D75 0.23201 -0.00003 -0.00125 -0.00198 -0.00323 0.22877 D76 2.31292 -0.00003 -0.00089 -0.00204 -0.00293 2.30999 D77 -0.38753 0.00007 0.00217 0.00346 0.00563 -0.38191 D78 -2.44731 0.00007 0.00280 0.00268 0.00548 -2.44183 D79 1.72571 -0.00003 0.00207 0.00246 0.00452 1.73023 D80 0.38763 -0.00007 -0.00219 -0.00349 -0.00568 0.38195 D81 2.44742 -0.00007 -0.00282 -0.00272 -0.00554 2.44187 D82 -1.72561 0.00003 -0.00208 -0.00249 -0.00457 -1.73018 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007430 0.001800 NO RMS Displacement 0.001112 0.001200 YES Predicted change in Energy=-1.366512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626290 0.669938 1.486238 2 6 0 0.732370 1.294471 0.114660 3 6 0 0.732394 -1.294397 0.115793 4 6 0 0.626295 -0.668665 1.486823 5 1 0 0.556483 1.277450 2.383503 6 1 0 0.556496 -1.275394 2.384619 7 6 0 2.038701 0.777583 -0.556871 8 1 0 2.104272 1.167231 -1.579783 9 1 0 2.902425 1.169341 -0.013002 10 6 0 2.038728 -0.778071 -0.556168 11 1 0 2.104350 -1.168642 -1.578724 12 1 0 2.902444 -1.169307 -0.011910 13 1 0 0.713523 -2.386995 0.150334 14 1 0 0.713479 2.387098 0.148246 15 6 0 -0.434722 -0.777338 -0.762155 16 1 0 -0.336119 -1.187584 -1.774690 17 6 0 -0.434755 0.776622 -0.762809 18 1 0 -0.336218 1.186014 -1.775696 19 8 0 -1.723938 1.143380 -0.278538 20 8 0 -1.723919 -1.143739 -0.277653 21 6 0 -2.341747 0.000028 0.278523 22 1 0 -3.403144 -0.000094 0.001392 23 1 0 -2.238416 0.000459 1.373765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510801 0.000000 3 C 2.397496 2.588868 0.000000 4 C 1.338603 2.397496 1.510801 0.000000 5 H 1.085831 2.275714 3.433344 2.143892 0.000000 6 H 2.143892 3.433344 2.275713 1.085831 2.552844 7 C 2.486119 1.557121 2.540082 2.874580 3.330561 8 H 3.439799 2.183905 3.288866 3.867687 4.256223 9 H 2.770905 2.177405 3.285670 3.287630 3.355349 10 C 2.874567 2.540081 1.557123 2.486111 3.881222 11 H 3.867691 3.288891 2.183911 3.439797 4.906985 12 H 3.287574 3.285642 2.177400 2.770865 4.150681 13 H 3.337227 3.681687 1.093307 2.178639 4.294166 14 H 2.178638 1.093307 3.681687 3.337226 2.500468 15 C 2.876739 2.534424 1.549291 2.489070 3.885847 16 H 3.874309 3.297258 2.174179 3.439910 4.915658 17 C 2.489058 1.549291 2.534423 2.876722 3.336564 18 H 3.439908 2.174187 3.297287 3.874313 4.254904 19 O 2.976936 2.492164 3.483076 3.453057 3.507813 20 O 3.453146 3.483122 2.492182 2.977008 4.259594 21 C 3.273621 3.339556 3.339515 3.273594 3.802957 22 H 4.346268 4.334883 4.334857 4.346248 4.794290 23 H 2.944043 3.476404 3.476328 2.943990 3.234461 6 7 8 9 10 6 H 0.000000 7 C 3.881238 0.000000 8 H 4.906985 1.096574 0.000000 9 H 4.150747 1.093292 1.758368 0.000000 10 C 3.330551 1.555655 2.199155 2.198504 0.000000 11 H 4.256212 2.199156 2.335873 2.924821 1.096573 12 H 3.355306 2.198503 2.924844 2.338648 1.093292 13 H 2.500469 3.502968 4.190466 4.179174 2.200897 14 H 4.294165 2.200896 2.531495 2.510063 3.502968 15 C 3.336579 2.928779 3.300962 3.935396 2.482012 16 H 4.254917 3.314323 3.396859 4.375707 2.700443 17 C 3.885827 2.482015 2.695678 3.442850 2.928804 18 H 4.915658 2.700480 2.448412 3.687299 3.314400 19 O 4.259489 3.790610 4.043389 4.634050 4.233994 20 O 3.507894 4.234000 4.657378 5.179136 3.790620 21 C 3.802914 4.526677 4.958099 5.380857 4.526667 22 H 4.794258 5.525407 5.847597 6.413111 5.525404 23 H 3.234372 4.756575 5.379938 5.451390 4.756544 11 12 13 14 15 11 H 0.000000 12 H 1.758369 0.000000 13 H 2.531487 2.510071 0.000000 14 H 4.190494 4.179143 4.774093 0.000000 15 C 2.695699 3.442845 2.177635 3.487242 0.000000 16 H 2.448398 3.687277 2.499210 4.192576 1.096928 17 C 3.301034 3.935402 3.487240 2.177636 1.553960 18 H 3.396995 4.375775 4.192605 2.499204 2.211724 19 O 4.657437 5.179094 4.311461 2.769473 2.363286 20 O 4.043397 4.634060 2.769474 4.311510 1.425139 21 C 4.958119 5.380821 3.879303 3.879367 2.307392 22 H 5.847629 6.413086 4.760927 4.760971 3.162063 23 H 5.379926 5.451320 3.988817 3.988938 2.901799 16 17 18 19 20 16 H 0.000000 17 C 2.211727 0.000000 18 H 2.373599 1.096929 0.000000 19 O 3.098049 1.425139 2.041830 0.000000 20 O 2.041821 2.363283 3.097999 2.287119 0.000000 21 C 3.106228 2.307399 3.106209 1.413952 1.413947 22 H 3.737813 3.162060 3.737771 2.050763 2.050752 23 H 3.865611 2.901821 3.865618 2.073900 2.073904 21 22 23 21 C 0.000000 22 H 1.096980 0.000000 23 H 1.100105 1.800000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.631120 -0.669365 1.479709 2 6 0 -0.730973 -1.294437 0.107910 3 6 0 -0.730935 1.294431 0.108020 4 6 0 -0.631094 0.669238 1.479766 5 1 0 -0.565414 -1.276525 2.377522 6 1 0 -0.565366 1.276320 2.377630 7 6 0 -2.034220 -0.777783 -0.569764 8 1 0 -2.095144 -1.167833 -1.592810 9 1 0 -2.900421 -1.169306 -0.029678 10 6 0 -2.034210 0.777871 -0.569676 11 1 0 -2.095167 1.168040 -1.592675 12 1 0 -2.900384 1.169343 -0.029509 13 1 0 -0.712193 2.387042 0.142215 14 1 0 -0.712263 -2.387052 0.142013 15 6 0 0.440152 0.776998 -0.764402 16 1 0 0.346169 1.186846 -1.777537 17 6 0 0.440148 -0.776963 -0.764443 18 1 0 0.346211 -1.186753 -1.777606 19 8 0 1.727103 -1.143561 -0.274163 20 8 0 1.727140 1.143558 -0.274182 21 6 0 2.342400 -0.000004 0.285253 22 1 0 3.405048 -0.000017 0.012955 23 1 0 2.234085 0.000000 1.380012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408023 1.1627167 1.0598078 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9928697881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000221 -0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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(RB3LYP) = -500.602492628 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0092 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 -0.000014450 -0.000111623 0.000035256 2 6 0.000013793 0.000036282 -0.000091525 3 6 0.000014092 -0.000036545 -0.000091646 4 6 -0.000014603 0.000111537 0.000035324 5 1 -0.000004168 0.000029457 0.000010837 6 1 -0.000004153 -0.000029342 0.000010815 7 6 0.000019727 0.000022473 0.000025671 8 1 0.000003631 -0.000002790 0.000009759 9 1 -0.000014588 -0.000007448 -0.000019687 10 6 0.000019579 -0.000022678 0.000026224 11 1 0.000003384 0.000002710 0.000009679 12 1 -0.000014467 0.000007503 -0.000019998 13 1 -0.000003001 0.000042639 0.000002760 14 1 -0.000003028 -0.000042646 0.000002722 15 6 0.000035167 0.000149792 -0.000034347 16 1 0.000003087 0.000026756 0.000024085 17 6 0.000036000 -0.000149733 -0.000033676 18 1 0.000003207 -0.000026237 0.000024411 19 8 -0.000054996 0.000084648 0.000068850 20 8 -0.000052964 -0.000085807 0.000069867 21 6 0.000009402 0.000000986 -0.000001969 22 1 0.000042015 0.000000319 -0.000009228 23 1 -0.000022668 -0.000000253 -0.000054183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149792 RMS 0.000045946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104593 RMS 0.000019861 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.77D-06 DEPred=-1.37D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 8.4853D-01 4.7322D-02 Trust test= 1.30D+00 RLast= 1.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00535 0.00626 0.01164 0.01621 Eigenvalues --- 0.01838 0.01963 0.03046 0.03159 0.03710 Eigenvalues --- 0.04261 0.04474 0.04633 0.04840 0.04896 Eigenvalues --- 0.04943 0.05012 0.05490 0.06528 0.06857 Eigenvalues --- 0.07476 0.07566 0.07741 0.07924 0.08386 Eigenvalues --- 0.08442 0.08791 0.09215 0.10141 0.10543 Eigenvalues --- 0.11742 0.12144 0.12690 0.15057 0.16000 Eigenvalues --- 0.16842 0.18527 0.21877 0.24162 0.24228 Eigenvalues --- 0.25537 0.25930 0.27405 0.28068 0.28624 Eigenvalues --- 0.30320 0.32863 0.32904 0.33019 0.33173 Eigenvalues --- 0.33194 0.33195 0.33379 0.33381 0.33907 Eigenvalues --- 0.34342 0.35760 0.35927 0.36214 0.36928 Eigenvalues --- 0.39088 0.39674 0.52428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.39252041D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36202 -0.41605 0.04328 0.01108 -0.00033 Iteration 1 RMS(Cart)= 0.00070085 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85500 0.00005 -0.00002 0.00014 0.00011 2.85512 R2 2.52959 -0.00007 0.00000 -0.00009 -0.00009 2.52951 R3 2.05192 0.00003 0.00000 0.00004 0.00004 2.05196 R4 2.94253 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R5 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R6 2.92774 -0.00001 0.00003 -0.00002 0.00001 2.92774 R7 2.85500 0.00005 -0.00002 0.00014 0.00012 2.85512 R8 2.94254 -0.00001 -0.00013 0.00003 -0.00010 2.94244 R9 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R10 2.92774 -0.00001 0.00002 -0.00002 0.00000 2.92774 R11 2.05192 0.00003 0.00000 0.00004 0.00004 2.05196 R12 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R13 2.06602 -0.00002 0.00000 -0.00004 -0.00003 2.06599 R14 2.93976 -0.00001 -0.00003 -0.00007 -0.00010 2.93966 R15 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R16 2.06602 -0.00002 0.00000 -0.00004 -0.00003 2.06599 R17 2.07289 -0.00003 -0.00002 -0.00002 -0.00004 2.07285 R18 2.93656 -0.00010 -0.00003 -0.00037 -0.00041 2.93615 R19 2.69312 0.00006 0.00001 0.00001 0.00001 2.69314 R20 2.07289 -0.00003 -0.00003 -0.00002 -0.00004 2.07285 R21 2.69312 0.00007 0.00000 0.00001 0.00001 2.69313 R22 2.67198 0.00000 0.00015 -0.00004 0.00011 2.67209 R23 2.67197 0.00000 0.00015 -0.00004 0.00011 2.67208 R24 2.07299 -0.00004 -0.00004 -0.00004 -0.00008 2.07291 R25 2.07890 -0.00005 -0.00013 -0.00001 -0.00015 2.07875 A1 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A2 2.12166 -0.00001 -0.00010 -0.00001 -0.00011 2.12155 A3 2.16413 0.00002 0.00010 0.00007 0.00017 2.16431 A4 1.88936 0.00001 0.00009 0.00009 0.00018 1.88954 A5 1.96494 0.00000 0.00006 -0.00010 -0.00004 1.96491 A6 1.89981 -0.00002 -0.00016 -0.00015 -0.00031 1.89950 A7 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A8 1.85125 0.00002 0.00008 0.00017 0.00025 1.85150 A9 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A10 1.88935 0.00001 0.00009 0.00009 0.00018 1.88954 A11 1.96494 0.00000 0.00006 -0.00010 -0.00004 1.96491 A12 1.89982 -0.00002 -0.00017 -0.00015 -0.00032 1.89950 A13 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A14 1.85124 0.00002 0.00009 0.00017 0.00026 1.85150 A15 1.91604 0.00000 -0.00006 0.00000 -0.00006 1.91597 A16 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A17 2.16413 0.00002 0.00010 0.00007 0.00017 2.16431 A18 2.12166 -0.00001 -0.00010 -0.00001 -0.00011 2.12155 A19 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A20 1.90635 0.00001 -0.00004 0.00012 0.00009 1.90644 A21 1.90898 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A22 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A23 1.93452 0.00000 0.00009 -0.00008 0.00000 1.93452 A24 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A25 1.90898 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A26 1.91189 0.00000 -0.00005 0.00006 0.00001 1.91189 A27 1.90635 0.00001 -0.00003 0.00012 0.00009 1.90643 A28 1.93452 0.00000 0.00009 -0.00008 0.00000 1.93452 A29 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A30 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A31 1.90768 0.00000 0.00013 -0.00001 0.00012 1.90780 A32 1.91133 0.00001 -0.00001 0.00002 0.00001 1.91135 A33 1.98560 -0.00002 -0.00033 -0.00009 -0.00042 1.98518 A34 1.95369 -0.00001 -0.00003 -0.00010 -0.00013 1.95356 A35 1.87441 0.00000 0.00016 -0.00001 0.00016 1.87457 A36 1.83094 0.00002 0.00006 0.00019 0.00025 1.83120 A37 1.91133 0.00001 -0.00001 0.00002 0.00001 1.91134 A38 1.90769 0.00000 0.00013 -0.00001 0.00011 1.90780 A39 1.98558 -0.00002 -0.00032 -0.00008 -0.00040 1.98517 A40 1.95369 -0.00001 -0.00003 -0.00010 -0.00013 1.95356 A41 1.83095 0.00002 0.00007 0.00019 0.00025 1.83120 A42 1.87443 0.00000 0.00016 -0.00001 0.00015 1.87458 A43 1.89762 -0.00004 0.00028 -0.00012 0.00015 1.89777 A44 1.89761 -0.00004 0.00028 -0.00012 0.00015 1.89777 A45 1.88411 0.00003 0.00004 0.00043 0.00047 1.88459 A46 1.90004 -0.00001 0.00003 -0.00024 -0.00021 1.89983 A47 1.92930 0.00000 -0.00025 0.00014 -0.00011 1.92919 A48 1.90003 -0.00001 0.00003 -0.00023 -0.00020 1.89983 A49 1.92931 0.00000 -0.00025 0.00014 -0.00011 1.92920 A50 1.92026 0.00000 0.00039 -0.00024 0.00015 1.92041 D1 -1.00791 -0.00001 0.00008 -0.00002 0.00005 -1.00785 D2 3.12554 0.00000 -0.00002 -0.00003 -0.00005 3.12549 D3 0.99697 0.00001 0.00014 0.00014 0.00028 0.99725 D4 2.13409 -0.00001 0.00027 -0.00002 0.00026 2.13434 D5 -0.01565 0.00000 0.00018 -0.00003 0.00015 -0.01550 D6 -2.14423 0.00001 0.00034 0.00015 0.00048 -2.14374 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.14118 0.00000 0.00020 0.00001 0.00021 -3.14097 D9 3.14119 0.00000 -0.00020 -0.00002 -0.00022 3.14097 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07820 0.00000 0.00003 -0.00004 -0.00001 3.07819 D12 -1.16842 0.00000 -0.00014 0.00006 -0.00008 -1.16850 D13 0.95469 0.00001 -0.00006 0.00005 0.00000 0.95469 D14 -1.03933 0.00000 0.00016 -0.00010 0.00006 -1.03927 D15 0.99723 0.00000 -0.00001 0.00000 0.00000 0.99723 D16 3.12034 0.00001 0.00008 0.00000 0.00007 3.12042 D17 1.04170 0.00001 0.00013 0.00000 0.00014 1.04183 D18 3.07826 0.00001 -0.00004 0.00011 0.00007 3.07833 D19 -1.08181 0.00002 0.00005 0.00010 0.00014 -1.08167 D20 -0.94613 -0.00002 -0.00012 -0.00016 -0.00028 -0.94641 D21 -3.09222 -0.00001 -0.00016 -0.00004 -0.00020 -3.09241 D22 1.09615 0.00000 -0.00024 0.00004 -0.00020 1.09595 D23 1.08334 0.00000 -0.00005 -0.00004 -0.00009 1.08325 D24 -1.06275 0.00001 -0.00009 0.00008 -0.00001 -1.06276 D25 3.12562 0.00002 -0.00017 0.00015 -0.00002 3.12560 D26 -3.10411 0.00000 -0.00004 0.00006 0.00002 -3.10409 D27 1.03298 0.00001 -0.00008 0.00018 0.00010 1.03308 D28 -1.06183 0.00002 -0.00017 0.00026 0.00009 -1.06174 D29 1.00790 0.00001 -0.00008 0.00004 -0.00004 1.00786 D30 -2.13408 0.00001 -0.00028 0.00002 -0.00026 -2.13434 D31 -3.12555 0.00000 0.00002 0.00005 0.00006 -3.12549 D32 0.01565 0.00000 -0.00018 0.00003 -0.00015 0.01550 D33 -0.99697 -0.00001 -0.00014 -0.00013 -0.00027 -0.99724 D34 2.14424 -0.00001 -0.00034 -0.00015 -0.00049 2.14375 D35 -0.95473 -0.00001 0.00006 -0.00004 0.00003 -0.95471 D36 -3.07825 0.00000 -0.00002 0.00006 0.00004 -3.07821 D37 1.16837 0.00000 0.00014 -0.00004 0.00010 1.16847 D38 -3.12038 -0.00001 -0.00007 0.00002 -0.00005 -3.12043 D39 1.03929 0.00000 -0.00016 0.00011 -0.00004 1.03925 D40 -0.99727 0.00000 0.00001 0.00001 0.00002 -0.99725 D41 1.08178 -0.00002 -0.00004 -0.00009 -0.00013 1.08165 D42 -1.04173 -0.00001 -0.00013 0.00001 -0.00012 -1.04185 D43 -3.07830 -0.00001 0.00004 -0.00009 -0.00005 -3.07835 D44 3.09216 0.00001 0.00018 0.00006 0.00024 3.09240 D45 0.94607 0.00002 0.00014 0.00018 0.00031 0.94639 D46 -1.09621 0.00000 0.00026 -0.00002 0.00025 -1.09597 D47 1.06270 -0.00001 0.00011 -0.00006 0.00005 1.06275 D48 -1.08339 0.00000 0.00006 0.00006 0.00012 -1.08326 D49 -3.12567 -0.00002 0.00019 -0.00013 0.00006 -3.12562 D50 -1.03303 -0.00001 0.00010 -0.00017 -0.00007 -1.03309 D51 3.10407 0.00000 0.00006 -0.00005 0.00001 3.10408 D52 1.06178 -0.00002 0.00018 -0.00024 -0.00006 1.06173 D53 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 D54 2.10984 -0.00001 0.00000 -0.00002 -0.00002 2.10982 D55 -2.10448 -0.00001 -0.00002 -0.00011 -0.00013 -2.10460 D56 -2.10977 0.00001 -0.00001 0.00000 -0.00001 -2.10979 D57 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D58 2.06891 0.00000 -0.00002 -0.00010 -0.00012 2.06878 D59 2.10455 0.00001 0.00001 0.00008 0.00009 2.10464 D60 -2.06883 0.00000 0.00001 0.00007 0.00008 -2.06874 D61 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D62 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D63 2.11861 0.00000 0.00012 -0.00009 0.00004 2.11865 D64 -2.13733 0.00001 0.00033 -0.00003 0.00030 -2.13703 D65 -2.11853 0.00000 -0.00015 0.00005 -0.00010 -2.11863 D66 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D67 2.02729 0.00001 0.00019 0.00003 0.00022 2.02751 D68 2.13743 -0.00001 -0.00037 0.00000 -0.00037 2.13707 D69 -2.02718 -0.00001 -0.00023 -0.00007 -0.00031 -2.02749 D70 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D71 1.85960 0.00002 0.00082 0.00090 0.00172 1.86132 D72 -2.31009 0.00001 0.00090 0.00083 0.00172 -2.30837 D73 -0.22887 0.00001 0.00097 0.00080 0.00178 -0.22710 D74 -1.85969 -0.00002 -0.00079 -0.00087 -0.00166 -1.86135 D75 0.22877 -0.00001 -0.00094 -0.00077 -0.00171 0.22707 D76 2.30999 -0.00001 -0.00086 -0.00079 -0.00165 2.30834 D77 -0.38191 0.00001 0.00163 0.00125 0.00288 -0.37902 D78 -2.44183 0.00001 0.00155 0.00141 0.00297 -2.43886 D79 1.73023 0.00002 0.00121 0.00177 0.00298 1.73321 D80 0.38195 -0.00001 -0.00165 -0.00126 -0.00291 0.37903 D81 2.44187 -0.00001 -0.00157 -0.00143 -0.00300 2.43887 D82 -1.73018 -0.00002 -0.00122 -0.00179 -0.00301 -1.73319 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005374 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-2.924428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626580 0.669907 1.486282 2 6 0 0.732717 1.294377 0.114613 3 6 0 0.732754 -1.294310 0.115739 4 6 0 0.626601 -0.668650 1.486865 5 1 0 0.556550 1.277587 2.383443 6 1 0 0.556590 -1.275550 2.384555 7 6 0 2.038940 0.777561 -0.557067 8 1 0 2.104382 1.167223 -1.579981 9 1 0 2.902763 1.169340 -0.013406 10 6 0 2.038968 -0.778041 -0.556381 11 1 0 2.104443 -1.168605 -1.578948 12 1 0 2.902794 -1.169308 -0.012356 13 1 0 0.713834 -2.386867 0.150239 14 1 0 0.713763 2.386963 0.148162 15 6 0 -0.434736 -0.777238 -0.761705 16 1 0 -0.336647 -1.187352 -1.774318 17 6 0 -0.434767 0.776507 -0.762374 18 1 0 -0.336702 1.185751 -1.775341 19 8 0 -1.723510 1.143622 -0.277190 20 8 0 -1.723478 -1.143982 -0.276229 21 6 0 -2.342288 0.000041 0.278472 22 1 0 -3.403020 -0.000092 -0.001031 23 1 0 -2.241260 0.000508 1.373851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 2.397459 2.588688 0.000000 4 C 1.338557 2.397459 1.510862 0.000000 5 H 1.085853 2.275722 3.433393 2.143967 0.000000 6 H 2.143968 3.433392 2.275722 1.085853 2.553137 7 C 2.486287 1.557072 2.539968 2.874697 3.330782 8 H 3.439940 2.183868 3.288765 3.867791 4.256371 9 H 2.771192 2.177412 3.285604 3.287846 3.355789 10 C 2.874694 2.539969 1.557072 2.486282 3.881460 11 H 3.867795 3.288778 2.183872 3.439939 4.907175 12 H 3.287823 3.285590 2.177408 2.771168 4.151145 13 H 3.337139 3.681465 1.093265 2.178635 4.294201 14 H 2.178634 1.093265 3.681465 3.337138 2.500383 15 C 2.876468 2.534259 1.549292 2.488834 3.885474 16 H 3.874110 3.297055 2.174252 3.439797 4.915353 17 C 2.488829 1.549294 2.534260 2.876465 3.336159 18 H 3.439795 2.174254 3.297063 3.874111 4.254624 19 O 2.976098 2.491844 3.482978 3.452425 3.506507 20 O 3.452449 3.482993 2.491849 2.976123 4.258682 21 C 3.274401 3.340331 3.340316 3.274395 3.803458 22 H 4.347260 4.335129 4.335120 4.347257 4.795454 23 H 2.947073 3.479125 3.479103 2.947061 3.236966 6 7 8 9 10 6 H 0.000000 7 C 3.881464 0.000000 8 H 4.907172 1.096573 0.000000 9 H 4.151172 1.093274 1.758287 0.000000 10 C 3.330775 1.555602 2.199111 2.198467 0.000000 11 H 4.256364 2.199112 2.335829 2.924760 1.096572 12 H 3.355762 2.198466 2.924772 2.338648 1.093274 13 H 2.500384 3.502826 4.190327 4.179091 2.200821 14 H 4.294200 2.200821 2.531414 2.510065 3.502827 15 C 3.336164 2.928882 3.301155 3.935482 2.482211 16 H 4.254629 3.314512 3.397118 4.375909 2.700824 17 C 3.885471 2.482212 2.696000 3.443018 2.928894 18 H 4.915354 2.700831 2.448959 3.687658 3.314537 19 O 4.258654 3.790562 4.043584 4.633859 4.234026 20 O 3.506535 4.234027 4.657676 5.179057 3.790567 21 C 3.803447 4.527452 4.958733 5.381730 4.527450 22 H 4.795448 5.525292 5.846980 6.413316 5.525292 23 H 3.236944 4.759450 5.382466 5.454504 4.759441 11 12 13 14 15 11 H 0.000000 12 H 1.758287 0.000000 13 H 2.531411 2.510066 0.000000 14 H 4.190341 4.179077 4.773830 0.000000 15 C 2.696013 3.443014 2.177558 3.486986 0.000000 16 H 2.448967 3.687656 2.499252 4.192256 1.096904 17 C 3.301188 3.935484 3.486987 2.177559 1.553745 18 H 3.397169 4.375929 4.192264 2.499250 2.211423 19 O 4.657703 5.179041 4.311344 2.768957 2.363344 20 O 4.043595 4.633860 2.768957 4.311359 1.425147 21 C 4.958746 5.381714 3.879904 3.879926 2.307572 22 H 5.846999 6.413305 4.761099 4.761113 3.161217 23 H 5.382469 5.454477 3.991160 3.991195 2.903276 16 17 18 19 20 16 H 0.000000 17 C 2.211425 0.000000 18 H 2.373103 1.096905 0.000000 19 O 3.098099 1.425144 2.041927 0.000000 20 O 2.041924 2.363343 3.098086 2.287603 0.000000 21 C 3.105873 2.307574 3.105870 1.414010 1.414004 22 H 3.735877 3.161214 3.735867 2.050633 2.050629 23 H 3.866461 2.903282 3.866464 2.073815 2.073817 21 22 23 21 C 0.000000 22 H 1.096938 0.000000 23 H 1.100028 1.799996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.630764 -0.669296 1.479721 2 6 0 -0.731127 -1.294345 0.107881 3 6 0 -0.731115 1.294343 0.107910 4 6 0 -0.630759 0.669261 1.479736 5 1 0 -0.564532 -1.276596 2.377428 6 1 0 -0.564523 1.276541 2.377456 7 6 0 -2.034495 -0.777789 -0.569521 8 1 0 -2.095630 -1.167883 -1.592536 9 1 0 -2.900612 -1.169321 -0.029343 10 6 0 -2.034494 0.777813 -0.569494 11 1 0 -2.095647 1.167945 -1.592494 12 1 0 -2.900598 1.169328 -0.029283 13 1 0 -0.712318 2.386913 0.142026 14 1 0 -0.712339 -2.386917 0.141973 15 6 0 0.440054 0.776876 -0.764383 16 1 0 0.346246 1.186562 -1.777574 17 6 0 0.440056 -0.776869 -0.764392 18 1 0 0.346256 -1.186540 -1.777591 19 8 0 1.726733 -1.143802 -0.273622 20 8 0 1.726745 1.143801 -0.273630 21 6 0 2.343186 0.000002 0.284161 22 1 0 3.405087 -0.000004 0.009134 23 1 0 2.237538 0.000001 1.379103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410129 1.1626817 1.0597017 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903947668 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000087 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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(RB3LYP) = -500.602493011 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0092 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 -0.000001046 -0.000041260 0.000021056 2 6 -0.000002125 0.000024599 -0.000056658 3 6 -0.000000937 -0.000024698 -0.000056354 4 6 -0.000002120 0.000041191 0.000020885 5 1 -0.000001237 0.000010081 0.000004456 6 1 -0.000001299 -0.000010061 0.000004488 7 6 0.000011592 0.000029553 0.000010512 8 1 -0.000002880 -0.000002429 0.000005392 9 1 -0.000010221 -0.000002880 -0.000003789 10 6 0.000011479 -0.000029616 0.000010958 11 1 -0.000003019 0.000002422 0.000005327 12 1 -0.000010000 0.000002919 -0.000004054 13 1 -0.000002299 0.000015220 0.000005159 14 1 -0.000002217 -0.000015238 0.000005150 15 6 0.000050325 0.000078957 -0.000014311 16 1 0.000008856 0.000007543 0.000004947 17 6 0.000052766 -0.000079051 -0.000014195 18 1 0.000008542 -0.000007413 0.000005087 19 8 -0.000042590 -0.000010637 0.000041581 20 8 -0.000040464 0.000009127 0.000041139 21 6 0.000003744 0.000001983 -0.000056000 22 1 -0.000013994 -0.000000016 0.000022905 23 1 -0.000010856 -0.000000293 -0.000003681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079051 RMS 0.000025494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064455 RMS 0.000011026 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.83D-07 DEPred=-2.92D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.59D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00480 0.00626 0.01163 0.01621 Eigenvalues --- 0.01838 0.01963 0.03015 0.03159 0.03710 Eigenvalues --- 0.04262 0.04473 0.04595 0.04837 0.04897 Eigenvalues --- 0.04943 0.05008 0.05522 0.06528 0.06838 Eigenvalues --- 0.07545 0.07567 0.07741 0.07959 0.08389 Eigenvalues --- 0.08430 0.08784 0.09618 0.10143 0.10404 Eigenvalues --- 0.11745 0.12147 0.12475 0.14624 0.16000 Eigenvalues --- 0.16841 0.18529 0.20277 0.24227 0.24797 Eigenvalues --- 0.25537 0.25811 0.27432 0.28068 0.28600 Eigenvalues --- 0.30180 0.32904 0.32908 0.33019 0.33194 Eigenvalues --- 0.33198 0.33230 0.33335 0.33381 0.33907 Eigenvalues --- 0.34459 0.35091 0.35934 0.36214 0.36316 Eigenvalues --- 0.39095 0.39479 0.51331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.78976675D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14589 -0.05811 -0.17027 0.07686 0.00563 Iteration 1 RMS(Cart)= 0.00014565 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 0.00003 0.00006 0.00005 0.00011 2.85522 R2 2.52951 -0.00002 -0.00003 -0.00001 -0.00004 2.52946 R3 2.05196 0.00001 0.00003 0.00000 0.00003 2.05199 R4 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R5 2.06597 -0.00002 -0.00004 -0.00001 -0.00005 2.06592 R6 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R7 2.85512 0.00003 0.00006 0.00005 0.00011 2.85522 R8 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R9 2.06597 -0.00002 -0.00004 -0.00001 -0.00005 2.06592 R10 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R11 2.05196 0.00001 0.00003 0.00000 0.00003 2.05199 R12 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R13 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R14 2.93966 0.00001 0.00000 0.00007 0.00007 2.93973 R15 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R16 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R17 2.07285 -0.00001 -0.00004 0.00003 -0.00002 2.07283 R18 2.93615 -0.00006 -0.00020 -0.00012 -0.00033 2.93583 R19 2.69314 0.00006 0.00011 0.00003 0.00014 2.69328 R20 2.07285 -0.00001 -0.00004 0.00003 -0.00002 2.07283 R21 2.69313 0.00006 0.00011 0.00004 0.00015 2.69328 R22 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67206 R23 2.67208 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R24 2.07291 0.00001 -0.00005 0.00007 0.00002 2.07293 R25 2.07875 0.00000 -0.00010 0.00008 -0.00001 2.07874 A1 1.99733 0.00000 -0.00003 0.00001 -0.00002 1.99730 A2 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A3 2.16431 0.00001 0.00009 -0.00002 0.00008 2.16438 A4 1.88954 0.00000 0.00000 0.00001 0.00000 1.88955 A5 1.96491 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A6 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A7 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A8 1.85150 0.00000 0.00007 0.00000 0.00007 1.85157 A9 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A10 1.88954 0.00000 0.00000 0.00001 0.00001 1.88954 A11 1.96491 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A12 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A13 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A14 1.85150 0.00000 0.00007 0.00000 0.00007 1.85157 A15 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A16 1.99733 0.00000 -0.00003 0.00000 -0.00002 1.99730 A17 2.16431 0.00001 0.00009 -0.00001 0.00008 2.16438 A18 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A19 1.91189 0.00000 -0.00002 0.00001 -0.00002 1.91187 A20 1.90644 0.00000 0.00002 -0.00002 0.00000 1.90644 A21 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A22 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A23 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A24 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A25 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A26 1.91189 0.00000 -0.00002 0.00000 -0.00002 1.91187 A27 1.90643 0.00000 0.00003 -0.00002 0.00001 1.90644 A28 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A29 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A30 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A31 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A32 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A33 1.98518 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A34 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A35 1.87457 0.00001 0.00001 0.00008 0.00008 1.87465 A36 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A37 1.91134 0.00001 0.00002 0.00004 0.00005 1.91140 A38 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A39 1.98517 0.00000 0.00000 -0.00010 -0.00011 1.98507 A40 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A41 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A42 1.87458 0.00001 0.00000 0.00008 0.00008 1.87466 A43 1.89777 0.00001 0.00002 0.00005 0.00008 1.89784 A44 1.89777 0.00001 0.00002 0.00005 0.00008 1.89784 A45 1.88459 -0.00001 0.00004 0.00001 0.00005 1.88463 A46 1.89983 0.00002 0.00003 0.00010 0.00013 1.89996 A47 1.92919 0.00000 -0.00008 0.00001 -0.00007 1.92912 A48 1.89983 0.00002 0.00003 0.00010 0.00013 1.89996 A49 1.92920 0.00000 -0.00008 0.00000 -0.00008 1.92913 A50 1.92041 -0.00002 0.00007 -0.00022 -0.00015 1.92027 D1 -1.00785 -0.00001 -0.00005 0.00000 -0.00004 -1.00790 D2 3.12549 0.00000 -0.00004 -0.00003 -0.00007 3.12542 D3 0.99725 -0.00001 0.00002 -0.00002 0.00001 0.99725 D4 2.13434 0.00000 0.00003 -0.00004 -0.00001 2.13433 D5 -0.01550 0.00000 0.00004 -0.00008 -0.00003 -0.01553 D6 -2.14374 0.00000 0.00010 -0.00006 0.00004 -2.14371 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14097 0.00000 0.00008 -0.00005 0.00003 -3.14094 D9 3.14097 0.00000 -0.00008 0.00005 -0.00003 3.14094 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07819 0.00000 0.00004 -0.00003 0.00001 3.07820 D12 -1.16850 0.00000 0.00000 0.00001 0.00001 -1.16849 D13 0.95469 0.00001 0.00005 -0.00001 0.00004 0.95473 D14 -1.03927 0.00000 0.00002 -0.00004 -0.00002 -1.03929 D15 0.99723 0.00000 -0.00002 0.00000 -0.00002 0.99721 D16 3.12042 0.00000 0.00003 -0.00002 0.00001 3.12043 D17 1.04183 0.00000 0.00004 0.00002 0.00006 1.04190 D18 3.07833 0.00000 0.00000 0.00007 0.00007 3.07839 D19 -1.08167 0.00001 0.00005 0.00005 0.00010 -1.08157 D20 -0.94641 0.00000 -0.00004 0.00000 -0.00004 -0.94645 D21 -3.09241 0.00000 0.00003 -0.00003 0.00000 -3.09241 D22 1.09595 0.00000 0.00003 -0.00004 -0.00001 1.09594 D23 1.08325 0.00000 -0.00002 -0.00002 -0.00004 1.08321 D24 -1.06276 0.00000 0.00005 -0.00004 0.00001 -1.06275 D25 3.12560 0.00000 0.00005 -0.00006 -0.00001 3.12560 D26 -3.10409 0.00000 0.00001 0.00005 0.00006 -3.10403 D27 1.03308 0.00000 0.00008 0.00003 0.00011 1.03319 D28 -1.06174 0.00000 0.00008 0.00001 0.00009 -1.06165 D29 1.00786 0.00001 0.00004 -0.00001 0.00003 1.00790 D30 -2.13434 0.00000 -0.00003 0.00004 0.00001 -2.13433 D31 -3.12549 0.00000 0.00003 0.00003 0.00006 -3.12543 D32 0.01550 0.00000 -0.00004 0.00008 0.00004 0.01553 D33 -0.99724 0.00000 -0.00002 0.00001 -0.00001 -0.99725 D34 2.14375 0.00000 -0.00010 0.00006 -0.00004 2.14371 D35 -0.95471 -0.00001 -0.00005 0.00001 -0.00003 -0.95474 D36 -3.07821 0.00000 -0.00004 0.00004 0.00000 -3.07821 D37 1.16847 0.00000 0.00000 0.00000 0.00000 1.16847 D38 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D39 1.03925 0.00000 -0.00002 0.00005 0.00003 1.03928 D40 -0.99725 0.00000 0.00002 0.00001 0.00003 -0.99722 D41 1.08165 -0.00001 -0.00005 -0.00004 -0.00009 1.08156 D42 -1.04185 0.00000 -0.00004 -0.00002 -0.00005 -1.04191 D43 -3.07835 0.00000 0.00000 -0.00006 -0.00006 -3.07840 D44 3.09240 0.00000 -0.00002 0.00003 0.00001 3.09241 D45 0.94639 0.00000 0.00005 0.00001 0.00006 0.94644 D46 -1.09597 0.00000 -0.00003 0.00005 0.00002 -1.09594 D47 1.06275 0.00000 -0.00004 0.00005 0.00000 1.06275 D48 -1.08326 0.00000 0.00003 0.00002 0.00005 -1.08322 D49 -3.12562 0.00000 -0.00005 0.00006 0.00001 -3.12560 D50 -1.03309 0.00000 -0.00007 -0.00003 -0.00010 -1.03319 D51 3.10408 0.00000 0.00000 -0.00005 -0.00005 3.10403 D52 1.06173 0.00000 -0.00008 -0.00001 -0.00009 1.06164 D53 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D54 2.10982 0.00000 -0.00003 -0.00001 -0.00005 2.10977 D55 -2.10460 0.00000 -0.00004 0.00002 -0.00002 -2.10463 D56 -2.10979 0.00000 0.00003 0.00000 0.00003 -2.10975 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 2.06878 0.00000 -0.00001 0.00003 0.00002 2.06880 D59 2.10464 0.00000 0.00004 -0.00003 0.00000 2.10464 D60 -2.06874 0.00000 0.00001 -0.00004 -0.00004 -2.06878 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D63 2.11865 0.00000 -0.00004 0.00000 -0.00004 2.11861 D64 -2.13703 0.00000 -0.00004 0.00010 0.00006 -2.13697 D65 -2.11863 0.00000 0.00004 -0.00001 0.00003 -2.11860 D66 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D67 2.02751 0.00000 0.00000 0.00009 0.00009 2.02761 D68 2.13707 0.00000 0.00003 -0.00011 -0.00008 2.13699 D69 -2.02749 0.00000 -0.00001 -0.00010 -0.00011 -2.02760 D70 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D71 1.86132 0.00001 0.00031 0.00014 0.00046 1.86178 D72 -2.30837 0.00001 0.00030 0.00011 0.00041 -2.30796 D73 -0.22710 0.00000 0.00026 0.00016 0.00042 -0.22668 D74 -1.86135 -0.00001 -0.00031 -0.00013 -0.00044 -1.86179 D75 0.22707 0.00000 -0.00025 -0.00014 -0.00040 0.22667 D76 2.30834 -0.00001 -0.00029 -0.00010 -0.00039 2.30795 D77 -0.37902 0.00001 0.00044 0.00025 0.00069 -0.37833 D78 -2.43886 -0.00001 0.00037 0.00007 0.00044 -2.43842 D79 1.73321 0.00000 0.00031 0.00027 0.00058 1.73380 D80 0.37903 -0.00001 -0.00044 -0.00026 -0.00070 0.37834 D81 2.43887 0.00001 -0.00037 -0.00008 -0.00045 2.43842 D82 -1.73319 0.00000 -0.00032 -0.00028 -0.00060 -1.73379 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.581715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5571 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5571 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0933 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0933 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0969 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5537 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.4251 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0969 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4251 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.414 -DE/DX = 0.0 ! ! R23 R(20,21) 1.414 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0969 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4384 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.556 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0056 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2628 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.5808 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.8331 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.0689 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.083 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.777 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2624 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.5808 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8334 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.0688 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.083 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7771 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4384 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0056 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.556 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5431 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.231 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.3744 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8209 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8398 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9848 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.3744 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5434 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.2307 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8399 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9848 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.821 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3089 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5121 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.7423 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9309 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.405 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9198 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5119 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3089 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.742 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9307 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.92 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.4054 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.7339 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7339 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.9788 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8523 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5347 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8524 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5352 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0315 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7458 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.0774 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.138 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2887 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.8881 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.8275 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9645 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9644 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.3673 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.9501 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.6997 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.5457 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.1369 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7867 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 59.6926 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 176.3752 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.975 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.2251 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -177.1823 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 62.793 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.0656 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -60.8916 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 179.0837 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.8514 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.1914 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -60.8333 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7463 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.2884 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.0773 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.888 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.1375 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.8278 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7008 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.3687 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.9487 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7875 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.5446 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1381 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.9742 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -59.6937 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -176.3764 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 177.1814 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.2239 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -62.7942 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 60.891 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.0665 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -179.0846 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.1919 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.8506 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 60.8325 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.8836 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.5849 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.8818 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.5326 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.5868 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.5303 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0012 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0007 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.3896 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -122.443 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.3883 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0005 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 116.1679 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 122.4448 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -116.1664 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0011 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 106.6458 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -132.2597 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -13.0118 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) -106.6474 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 13.01 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 132.258 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -21.7163 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -139.7363 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 99.3057 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 21.7171 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 139.737 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) -99.3046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626580 0.669907 1.486282 2 6 0 0.732717 1.294377 0.114613 3 6 0 0.732754 -1.294310 0.115739 4 6 0 0.626601 -0.668650 1.486865 5 1 0 0.556550 1.277587 2.383443 6 1 0 0.556590 -1.275550 2.384555 7 6 0 2.038940 0.777561 -0.557067 8 1 0 2.104382 1.167223 -1.579981 9 1 0 2.902763 1.169340 -0.013406 10 6 0 2.038968 -0.778041 -0.556381 11 1 0 2.104443 -1.168605 -1.578948 12 1 0 2.902794 -1.169308 -0.012356 13 1 0 0.713834 -2.386867 0.150239 14 1 0 0.713763 2.386963 0.148162 15 6 0 -0.434736 -0.777238 -0.761705 16 1 0 -0.336647 -1.187352 -1.774318 17 6 0 -0.434767 0.776507 -0.762374 18 1 0 -0.336702 1.185751 -1.775341 19 8 0 -1.723510 1.143622 -0.277190 20 8 0 -1.723478 -1.143982 -0.276229 21 6 0 -2.342288 0.000041 0.278472 22 1 0 -3.403020 -0.000092 -0.001031 23 1 0 -2.241260 0.000508 1.373851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 2.397459 2.588688 0.000000 4 C 1.338557 2.397459 1.510862 0.000000 5 H 1.085853 2.275722 3.433393 2.143967 0.000000 6 H 2.143968 3.433392 2.275722 1.085853 2.553137 7 C 2.486287 1.557072 2.539968 2.874697 3.330782 8 H 3.439940 2.183868 3.288765 3.867791 4.256371 9 H 2.771192 2.177412 3.285604 3.287846 3.355789 10 C 2.874694 2.539969 1.557072 2.486282 3.881460 11 H 3.867795 3.288778 2.183872 3.439939 4.907175 12 H 3.287823 3.285590 2.177408 2.771168 4.151145 13 H 3.337139 3.681465 1.093265 2.178635 4.294201 14 H 2.178634 1.093265 3.681465 3.337138 2.500383 15 C 2.876468 2.534259 1.549292 2.488834 3.885474 16 H 3.874110 3.297055 2.174252 3.439797 4.915353 17 C 2.488829 1.549294 2.534260 2.876465 3.336159 18 H 3.439795 2.174254 3.297063 3.874111 4.254624 19 O 2.976098 2.491844 3.482978 3.452425 3.506507 20 O 3.452449 3.482993 2.491849 2.976123 4.258682 21 C 3.274401 3.340331 3.340316 3.274395 3.803458 22 H 4.347260 4.335129 4.335120 4.347257 4.795454 23 H 2.947073 3.479125 3.479103 2.947061 3.236966 6 7 8 9 10 6 H 0.000000 7 C 3.881464 0.000000 8 H 4.907172 1.096573 0.000000 9 H 4.151172 1.093274 1.758287 0.000000 10 C 3.330775 1.555602 2.199111 2.198467 0.000000 11 H 4.256364 2.199112 2.335829 2.924760 1.096572 12 H 3.355762 2.198466 2.924772 2.338648 1.093274 13 H 2.500384 3.502826 4.190327 4.179091 2.200821 14 H 4.294200 2.200821 2.531414 2.510065 3.502827 15 C 3.336164 2.928882 3.301155 3.935482 2.482211 16 H 4.254629 3.314512 3.397118 4.375909 2.700824 17 C 3.885471 2.482212 2.696000 3.443018 2.928894 18 H 4.915354 2.700831 2.448959 3.687658 3.314537 19 O 4.258654 3.790562 4.043584 4.633859 4.234026 20 O 3.506535 4.234027 4.657676 5.179057 3.790567 21 C 3.803447 4.527452 4.958733 5.381730 4.527450 22 H 4.795448 5.525292 5.846980 6.413316 5.525292 23 H 3.236944 4.759450 5.382466 5.454504 4.759441 11 12 13 14 15 11 H 0.000000 12 H 1.758287 0.000000 13 H 2.531411 2.510066 0.000000 14 H 4.190341 4.179077 4.773830 0.000000 15 C 2.696013 3.443014 2.177558 3.486986 0.000000 16 H 2.448967 3.687656 2.499252 4.192256 1.096904 17 C 3.301188 3.935484 3.486987 2.177559 1.553745 18 H 3.397169 4.375929 4.192264 2.499250 2.211423 19 O 4.657703 5.179041 4.311344 2.768957 2.363344 20 O 4.043595 4.633860 2.768957 4.311359 1.425147 21 C 4.958746 5.381714 3.879904 3.879926 2.307572 22 H 5.846999 6.413305 4.761099 4.761113 3.161217 23 H 5.382469 5.454477 3.991160 3.991195 2.903276 16 17 18 19 20 16 H 0.000000 17 C 2.211425 0.000000 18 H 2.373103 1.096905 0.000000 19 O 3.098099 1.425144 2.041927 0.000000 20 O 2.041924 2.363343 3.098086 2.287603 0.000000 21 C 3.105873 2.307574 3.105870 1.414010 1.414004 22 H 3.735877 3.161214 3.735867 2.050633 2.050629 23 H 3.866461 2.903282 3.866464 2.073815 2.073817 21 22 23 21 C 0.000000 22 H 1.096938 0.000000 23 H 1.100028 1.799996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.630764 -0.669296 1.479721 2 6 0 -0.731127 -1.294345 0.107881 3 6 0 -0.731115 1.294343 0.107910 4 6 0 -0.630759 0.669261 1.479736 5 1 0 -0.564532 -1.276596 2.377428 6 1 0 -0.564523 1.276541 2.377456 7 6 0 -2.034495 -0.777789 -0.569521 8 1 0 -2.095630 -1.167883 -1.592536 9 1 0 -2.900612 -1.169321 -0.029343 10 6 0 -2.034494 0.777813 -0.569494 11 1 0 -2.095647 1.167945 -1.592494 12 1 0 -2.900598 1.169328 -0.029283 13 1 0 -0.712318 2.386913 0.142026 14 1 0 -0.712339 -2.386917 0.141973 15 6 0 0.440054 0.776876 -0.764383 16 1 0 0.346246 1.186562 -1.777574 17 6 0 0.440056 -0.776869 -0.764392 18 1 0 0.346256 -1.186540 -1.777591 19 8 0 1.726733 -1.143802 -0.273622 20 8 0 1.726745 1.143801 -0.273630 21 6 0 2.343186 0.000002 0.284161 22 1 0 3.405087 -0.000004 0.009134 23 1 0 2.237538 0.000001 1.379103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410129 1.1626817 1.0597017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98876 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90556 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95277 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46486 Alpha virt. eigenvalues -- 1.52169 1.52180 1.61263 1.61897 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55306 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66932 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83740 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09963 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30854 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897299 0.359009 -0.048447 0.656918 0.378766 -0.045778 2 C 0.359009 5.048921 0.006709 -0.048447 -0.041205 0.005272 3 C -0.048447 0.006709 5.048920 0.359010 0.005272 -0.041205 4 C 0.656918 -0.048447 0.359010 4.897301 -0.045778 0.378766 5 H 0.378766 -0.041205 0.005272 -0.045778 0.624987 -0.007262 6 H -0.045778 0.005272 -0.041205 0.378766 -0.007262 0.624988 7 C -0.032249 0.328229 -0.045521 -0.030044 0.002771 -0.000059 8 H 0.005070 -0.035406 0.001110 0.001049 -0.000182 0.000019 9 H -0.004839 -0.025166 0.001554 0.002201 0.000564 -0.000010 10 C -0.030044 -0.045521 0.328229 -0.032250 -0.000059 0.002771 11 H 0.001049 0.001110 -0.035405 0.005070 0.000019 -0.000182 12 H 0.002201 0.001554 -0.025167 -0.004839 -0.000010 0.000564 13 H 0.006468 0.000027 0.379796 -0.036536 -0.000142 -0.006249 14 H -0.036536 0.379796 0.000027 0.006468 -0.006249 -0.000142 15 C -0.028178 -0.049707 0.340971 -0.028221 0.000113 0.002052 16 H 0.000918 0.002702 -0.063469 0.005932 0.000019 -0.000182 17 C -0.028221 0.340972 -0.049707 -0.028178 0.002052 0.000113 18 H 0.005932 -0.063470 0.002702 0.000918 -0.000182 0.000019 19 O 0.005529 -0.050366 0.000159 -0.000904 0.000161 -0.000026 20 O -0.000904 0.000160 -0.050365 0.005528 -0.000026 0.000161 21 C 0.000881 0.000200 0.000200 0.000881 -0.000091 -0.000091 22 H 0.000355 -0.000425 -0.000425 0.000355 -0.000003 -0.000003 23 H 0.001415 0.002628 0.002628 0.001415 0.000339 0.000339 7 8 9 10 11 12 1 C -0.032249 0.005070 -0.004839 -0.030044 0.001049 0.002201 2 C 0.328229 -0.035406 -0.025166 -0.045521 0.001110 0.001554 3 C -0.045521 0.001110 0.001554 0.328229 -0.035405 -0.025167 4 C -0.030044 0.001049 0.002201 -0.032250 0.005070 -0.004839 5 H 0.002771 -0.000182 0.000564 -0.000059 0.000019 -0.000010 6 H -0.000059 0.000019 -0.000010 0.002771 -0.000182 0.000564 7 C 5.002838 0.369313 0.375630 0.353450 -0.032464 -0.030842 8 H 0.369313 0.641251 -0.037594 -0.032464 -0.010266 0.004505 9 H 0.375630 -0.037594 0.620853 -0.030842 0.004505 -0.011500 10 C 0.353450 -0.032464 -0.030842 5.002840 0.369313 0.375630 11 H -0.032464 -0.010266 0.004505 0.369313 0.641250 -0.037594 12 H -0.030842 0.004505 -0.011500 0.375630 -0.037594 0.620854 13 H 0.005417 -0.000165 -0.000139 -0.035505 -0.002121 -0.003026 14 H -0.035505 -0.002121 -0.003026 0.005417 -0.000165 -0.000139 15 C -0.015515 0.001464 0.000255 -0.034679 -0.006181 0.003676 16 H 0.000629 -0.000434 0.000021 -0.001054 0.006516 -0.000221 17 C -0.034679 -0.006181 0.003676 -0.015515 0.001464 0.000255 18 H -0.001054 0.006516 -0.000221 0.000629 -0.000434 0.000021 19 O 0.002763 0.000072 -0.000066 0.000232 0.000001 0.000002 20 O 0.000232 0.000001 0.000002 0.002762 0.000072 -0.000066 21 C -0.000023 -0.000009 0.000002 -0.000023 -0.000009 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000089 -0.000003 0.000001 -0.000089 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.006468 -0.036536 -0.028178 0.000918 -0.028221 0.005932 2 C 0.000027 0.379796 -0.049707 0.002702 0.340972 -0.063470 3 C 0.379796 0.000027 0.340971 -0.063469 -0.049707 0.002702 4 C -0.036536 0.006468 -0.028221 0.005932 -0.028178 0.000918 5 H -0.000142 -0.006249 0.000113 0.000019 0.002052 -0.000182 6 H -0.006249 -0.000142 0.002052 -0.000182 0.000113 0.000019 7 C 0.005417 -0.035505 -0.015515 0.000629 -0.034679 -0.001054 8 H -0.000165 -0.002121 0.001464 -0.000434 -0.006181 0.006516 9 H -0.000139 -0.003026 0.000255 0.000021 0.003676 -0.000221 10 C -0.035505 0.005417 -0.034679 -0.001054 -0.015515 0.000629 11 H -0.002121 -0.000165 -0.006181 0.006516 0.001464 -0.000434 12 H -0.003026 -0.000139 0.003676 -0.000221 0.000255 0.000021 13 H 0.639441 0.000000 -0.036909 -0.004412 0.005618 -0.000200 14 H 0.000000 0.639441 0.005618 -0.000200 -0.036909 -0.004412 15 C -0.036909 0.005618 4.845947 0.376233 0.329725 -0.034667 16 H -0.004412 -0.000200 0.376233 0.658280 -0.034666 -0.006521 17 C 0.005618 -0.036909 0.329725 -0.034666 4.845945 0.376233 18 H -0.000200 -0.004412 -0.034667 -0.006521 0.376233 0.658282 19 O -0.000067 0.000292 -0.035063 0.002283 0.238323 -0.040463 20 O 0.000292 -0.000067 0.238323 -0.040463 -0.035063 0.002283 21 C -0.000354 -0.000354 -0.057665 0.006046 -0.057664 0.006045 22 H -0.000004 -0.000004 0.003091 0.000239 0.003091 0.000239 23 H 0.000095 0.000095 0.001034 -0.000524 0.001035 -0.000524 19 20 21 22 23 1 C 0.005529 -0.000904 0.000881 0.000355 0.001415 2 C -0.050366 0.000160 0.000200 -0.000425 0.002628 3 C 0.000159 -0.050365 0.000200 -0.000425 0.002628 4 C -0.000904 0.005528 0.000881 0.000355 0.001415 5 H 0.000161 -0.000026 -0.000091 -0.000003 0.000339 6 H -0.000026 0.000161 -0.000091 -0.000003 0.000339 7 C 0.002763 0.000232 -0.000023 0.000014 -0.000089 8 H 0.000072 0.000001 -0.000009 0.000000 -0.000003 9 H -0.000066 0.000002 0.000002 0.000000 0.000001 10 C 0.000232 0.002762 -0.000023 0.000014 -0.000089 11 H 0.000001 0.000072 -0.000009 0.000000 -0.000003 12 H 0.000002 -0.000066 0.000002 0.000000 0.000001 13 H -0.000067 0.000292 -0.000354 -0.000004 0.000095 14 H 0.000292 -0.000067 -0.000354 -0.000004 0.000095 15 C -0.035063 0.238323 -0.057665 0.003091 0.001034 16 H 0.002283 -0.040463 0.006046 0.000239 -0.000524 17 C 0.238323 -0.035063 -0.057664 0.003091 0.001035 18 H -0.040463 0.002283 0.006045 0.000239 -0.000524 19 O 8.269501 -0.049110 0.263902 -0.033436 -0.049443 20 O -0.049110 8.269495 0.263905 -0.033437 -0.049443 21 C 0.263902 0.263905 4.519520 0.374326 0.368769 22 H -0.033436 -0.033437 0.374326 0.660506 -0.071396 23 H -0.049443 -0.049443 0.368769 -0.071396 0.704828 Mulliken charges: 1 1 C -0.066613 2 C -0.117575 3 C -0.117574 4 C -0.066615 5 H 0.086124 6 H 0.086124 7 C -0.183242 8 H 0.094456 9 H 0.104139 10 C -0.183242 11 H 0.094456 12 H 0.104139 13 H 0.088675 14 H 0.088675 15 C 0.178281 16 H 0.092329 17 C 0.178283 18 H 0.092328 19 O -0.524273 20 O -0.524271 21 C 0.311604 22 H 0.096902 23 H 0.086889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019512 2 C -0.028900 3 C -0.028899 4 C 0.019509 7 C 0.015352 10 C 0.015353 15 C 0.270610 17 C 0.270611 19 O -0.524273 20 O -0.524271 21 C 0.495396 Electronic spatial extent (au): = 1342.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8162 YY= -66.7489 ZZ= -62.2193 XY= 0.0000 XZ= 2.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= 2.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2602 YYY= 0.0000 ZZZ= -1.3466 XYY= -6.8254 XXY= -0.0001 XXZ= 3.2519 XZZ= 5.0513 YZZ= 0.0000 YYZ= 1.5597 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6987 YYYY= -445.9448 ZZZZ= -350.4340 XXXY= 0.0000 XXXZ= 5.8966 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= -2.2560 ZZZY= -0.0001 XXYY= -250.0867 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= 0.0001 YYXZ= -0.7191 ZZXY= -0.0001 N-N= 6.749903947668D+02 E-N=-2.515275560582D+03 KE= 4.960501322977D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|XS3015|2 2-Jan-2018|0||# opt=noeigen freq b3lyp/6-31g(d,p) geom=connectivity in tegral=grid=ultrafine||Title Card Required||0,1|C,0.6265798996,0.66990 74226,1.4862818629|C,0.732716648,1.2943771426,0.1146125316|C,0.7327541 078,-1.2943103202,0.1157390485|C,0.6266008286,-0.6686496917,1.48686456 04|H,0.5565501819,1.2775865157,2.3834434168|H,0.5565900951,-1.27555003 92,2.3845545422|C,2.0389399617,0.7775608923,-0.5570670346|H,2.10438166 66,1.1672231903,-1.579980556|H,2.9027630518,1.1693400607,-0.0134064201 |C,2.0389682321,-0.7780409249,-0.5563805266|H,2.1044434441,-1.16860509 92,-1.5789476521|H,2.902793902,-1.1693081551,-0.0123555416|H,0.7138336 221,-2.3868668815,0.1502386897|H,0.7137634633,2.3869627942,0.148161503 3|C,-0.4347358677,-0.7772380168,-0.7617050659|H,-0.3366465756,-1.18735 17782,-1.7743175954|C,-0.4347668423,0.7765070836,-0.7623735892|H,-0.33 67024618,1.1857505275,-1.7753411608|O,-1.7235099648,1.1436216489,-0.27 71900169|O,-1.7234776785,-1.1439815877,-0.276228574|C,-2.342288339,0.0 00041006,0.2784720442|H,-3.4030198713,-0.0000917444,-0.0010309965|H,-2 .2412595037,0.0005079546,1.3738505302||Version=EM64W-G09RevD.01|State= 1-A|HF=-500.602493|RMSD=3.329e-009|RMSF=2.549e-005|Dipole=0.6616473,0. 0000187,0.0364222|Quadrupole=-0.6476463,-1.353692,2.0013384,-0.0006198 ,-1.5009872,0.0013835|PG=C01 [X(C9H12O2)]||@ TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST Job cpu time: 0 days 0 hours 14 minutes 57.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 17:11:02 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6265798996,0.6699074226,1.4862818629 C,0,0.732716648,1.2943771426,0.1146125316 C,0,0.7327541078,-1.2943103202,0.1157390485 C,0,0.6266008286,-0.6686496917,1.4868645604 H,0,0.5565501819,1.2775865157,2.3834434168 H,0,0.5565900951,-1.2755500392,2.3845545422 C,0,2.0389399617,0.7775608923,-0.5570670346 H,0,2.1043816666,1.1672231903,-1.579980556 H,0,2.9027630518,1.1693400607,-0.0134064201 C,0,2.0389682321,-0.7780409249,-0.5563805266 H,0,2.1044434441,-1.1686050992,-1.5789476521 H,0,2.902793902,-1.1693081551,-0.0123555416 H,0,0.7138336221,-2.3868668815,0.1502386897 H,0,0.7137634633,2.3869627942,0.1481615033 C,0,-0.4347358677,-0.7772380168,-0.7617050659 H,0,-0.3366465756,-1.1873517782,-1.7743175954 C,0,-0.4347668423,0.7765070836,-0.7623735892 H,0,-0.3367024618,1.1857505275,-1.7753411608 O,0,-1.7235099648,1.1436216489,-0.2771900169 O,0,-1.7234776785,-1.1439815877,-0.276228574 C,0,-2.342288339,0.000041006,0.2784720442 H,0,-3.4030198713,-0.0000917444,-0.0010309965 H,0,-2.2412595037,0.0005079546,1.3738505302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3386 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5571 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5493 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5109 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5571 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5556 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0966 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0969 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5537 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4251 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0969 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4251 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.414 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.414 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0969 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4384 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.556 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0056 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.2628 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.5808 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.8331 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.0689 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.083 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.777 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 108.2624 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.5808 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.8334 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.0688 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.083 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.7771 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4384 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0056 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.556 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5431 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.231 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.3744 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.8209 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.8398 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.9848 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.3744 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.5434 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.2307 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.8399 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.9848 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.821 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3089 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5121 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.7423 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9309 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.405 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9198 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5119 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3089 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 113.742 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9307 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.92 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.4054 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 108.7339 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 108.7339 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.9788 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8523 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5347 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8524 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5352 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0315 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7458 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.0774 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 57.138 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.2887 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.8881 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -122.8275 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.9645 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9644 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.3673 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.9501 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.6997 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.5457 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.1369 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.7867 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 59.6926 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 176.3752 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -61.975 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -54.2251 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -177.1823 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 62.793 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 62.0656 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -60.8916 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) 179.0837 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.8514 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 59.1914 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) -60.8333 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.7463 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -122.2884 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.0773 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.888 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -57.1375 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 122.8278 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7008 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -176.3687 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.9487 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.7875 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.5446 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.1381 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 61.9742 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -59.6937 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -176.3764 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 177.1814 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 54.2239 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -62.7942 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 60.891 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -62.0665 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) -179.0846 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -59.1919 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.8506 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) 60.8325 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0007 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.8836 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.5849 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -120.8818 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0011 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.5326 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.5868 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.5303 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0012 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0007 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 121.3896 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -122.443 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -121.3883 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0005 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 116.1679 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 122.4448 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -116.1664 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0011 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 106.6458 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -132.2597 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -13.0118 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) -106.6474 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) 13.01 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) 132.258 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) -21.7163 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -139.7363 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 99.3057 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 21.7171 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) 139.737 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) -99.3046 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626580 0.669907 1.486282 2 6 0 0.732717 1.294377 0.114613 3 6 0 0.732754 -1.294310 0.115739 4 6 0 0.626601 -0.668650 1.486865 5 1 0 0.556550 1.277587 2.383443 6 1 0 0.556590 -1.275550 2.384555 7 6 0 2.038940 0.777561 -0.557067 8 1 0 2.104382 1.167223 -1.579981 9 1 0 2.902763 1.169340 -0.013406 10 6 0 2.038968 -0.778041 -0.556381 11 1 0 2.104443 -1.168605 -1.578948 12 1 0 2.902794 -1.169308 -0.012356 13 1 0 0.713834 -2.386867 0.150239 14 1 0 0.713763 2.386963 0.148162 15 6 0 -0.434736 -0.777238 -0.761705 16 1 0 -0.336647 -1.187352 -1.774318 17 6 0 -0.434767 0.776507 -0.762374 18 1 0 -0.336702 1.185751 -1.775341 19 8 0 -1.723510 1.143622 -0.277190 20 8 0 -1.723478 -1.143982 -0.276229 21 6 0 -2.342288 0.000041 0.278472 22 1 0 -3.403020 -0.000092 -0.001031 23 1 0 -2.241260 0.000508 1.373851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 2.397459 2.588688 0.000000 4 C 1.338557 2.397459 1.510862 0.000000 5 H 1.085853 2.275722 3.433393 2.143967 0.000000 6 H 2.143968 3.433392 2.275722 1.085853 2.553137 7 C 2.486287 1.557072 2.539968 2.874697 3.330782 8 H 3.439940 2.183868 3.288765 3.867791 4.256371 9 H 2.771192 2.177412 3.285604 3.287846 3.355789 10 C 2.874694 2.539969 1.557072 2.486282 3.881460 11 H 3.867795 3.288778 2.183872 3.439939 4.907175 12 H 3.287823 3.285590 2.177408 2.771168 4.151145 13 H 3.337139 3.681465 1.093265 2.178635 4.294201 14 H 2.178634 1.093265 3.681465 3.337138 2.500383 15 C 2.876468 2.534259 1.549292 2.488834 3.885474 16 H 3.874110 3.297055 2.174252 3.439797 4.915353 17 C 2.488829 1.549294 2.534260 2.876465 3.336159 18 H 3.439795 2.174254 3.297063 3.874111 4.254624 19 O 2.976098 2.491844 3.482978 3.452425 3.506507 20 O 3.452449 3.482993 2.491849 2.976123 4.258682 21 C 3.274401 3.340331 3.340316 3.274395 3.803458 22 H 4.347260 4.335129 4.335120 4.347257 4.795454 23 H 2.947073 3.479125 3.479103 2.947061 3.236966 6 7 8 9 10 6 H 0.000000 7 C 3.881464 0.000000 8 H 4.907172 1.096573 0.000000 9 H 4.151172 1.093274 1.758287 0.000000 10 C 3.330775 1.555602 2.199111 2.198467 0.000000 11 H 4.256364 2.199112 2.335829 2.924760 1.096572 12 H 3.355762 2.198466 2.924772 2.338648 1.093274 13 H 2.500384 3.502826 4.190327 4.179091 2.200821 14 H 4.294200 2.200821 2.531414 2.510065 3.502827 15 C 3.336164 2.928882 3.301155 3.935482 2.482211 16 H 4.254629 3.314512 3.397118 4.375909 2.700824 17 C 3.885471 2.482212 2.696000 3.443018 2.928894 18 H 4.915354 2.700831 2.448959 3.687658 3.314537 19 O 4.258654 3.790562 4.043584 4.633859 4.234026 20 O 3.506535 4.234027 4.657676 5.179057 3.790567 21 C 3.803447 4.527452 4.958733 5.381730 4.527450 22 H 4.795448 5.525292 5.846980 6.413316 5.525292 23 H 3.236944 4.759450 5.382466 5.454504 4.759441 11 12 13 14 15 11 H 0.000000 12 H 1.758287 0.000000 13 H 2.531411 2.510066 0.000000 14 H 4.190341 4.179077 4.773830 0.000000 15 C 2.696013 3.443014 2.177558 3.486986 0.000000 16 H 2.448967 3.687656 2.499252 4.192256 1.096904 17 C 3.301188 3.935484 3.486987 2.177559 1.553745 18 H 3.397169 4.375929 4.192264 2.499250 2.211423 19 O 4.657703 5.179041 4.311344 2.768957 2.363344 20 O 4.043595 4.633860 2.768957 4.311359 1.425147 21 C 4.958746 5.381714 3.879904 3.879926 2.307572 22 H 5.846999 6.413305 4.761099 4.761113 3.161217 23 H 5.382469 5.454477 3.991160 3.991195 2.903276 16 17 18 19 20 16 H 0.000000 17 C 2.211425 0.000000 18 H 2.373103 1.096905 0.000000 19 O 3.098099 1.425144 2.041927 0.000000 20 O 2.041924 2.363343 3.098086 2.287603 0.000000 21 C 3.105873 2.307574 3.105870 1.414010 1.414004 22 H 3.735877 3.161214 3.735867 2.050633 2.050629 23 H 3.866461 2.903282 3.866464 2.073815 2.073817 21 22 23 21 C 0.000000 22 H 1.096938 0.000000 23 H 1.100028 1.799996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -0.630764 -0.669296 1.479721 2 6 0 -0.731127 -1.294345 0.107881 3 6 0 -0.731115 1.294343 0.107910 4 6 0 -0.630759 0.669261 1.479736 5 1 0 -0.564532 -1.276596 2.377428 6 1 0 -0.564523 1.276541 2.377456 7 6 0 -2.034495 -0.777789 -0.569521 8 1 0 -2.095630 -1.167883 -1.592536 9 1 0 -2.900612 -1.169321 -0.029343 10 6 0 -2.034494 0.777813 -0.569494 11 1 0 -2.095647 1.167945 -1.592494 12 1 0 -2.900598 1.169328 -0.029283 13 1 0 -0.712318 2.386913 0.142026 14 1 0 -0.712339 -2.386917 0.141973 15 6 0 0.440054 0.776876 -0.764383 16 1 0 0.346246 1.186562 -1.777574 17 6 0 0.440056 -0.776869 -0.764392 18 1 0 0.346256 -1.186540 -1.777591 19 8 0 1.726733 -1.143802 -0.273622 20 8 0 1.726745 1.143801 -0.273630 21 6 0 2.343186 0.000002 0.284161 22 1 0 3.405087 -0.000004 0.009134 23 1 0 2.237538 0.000001 1.379103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410129 1.1626817 1.0597017 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903947667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE2\endo\minimum_631G_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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(RB3LYP) = -500.602493011 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.97D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.89D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.56D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 Bohr**3. 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98876 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90556 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95277 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46486 Alpha virt. eigenvalues -- 1.52169 1.52180 1.61263 1.61897 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92394 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55306 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66932 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83740 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09963 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30854 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897298 0.359009 -0.048447 0.656918 0.378766 -0.045778 2 C 0.359009 5.048920 0.006709 -0.048447 -0.041205 0.005272 3 C -0.048447 0.006709 5.048919 0.359010 0.005272 -0.041205 4 C 0.656918 -0.048447 0.359010 4.897302 -0.045778 0.378766 5 H 0.378766 -0.041205 0.005272 -0.045778 0.624987 -0.007262 6 H -0.045778 0.005272 -0.041205 0.378766 -0.007262 0.624987 7 C -0.032249 0.328229 -0.045521 -0.030044 0.002771 -0.000059 8 H 0.005070 -0.035406 0.001110 0.001049 -0.000182 0.000019 9 H -0.004839 -0.025166 0.001554 0.002201 0.000564 -0.000010 10 C -0.030044 -0.045521 0.328229 -0.032250 -0.000059 0.002771 11 H 0.001049 0.001110 -0.035405 0.005070 0.000019 -0.000182 12 H 0.002201 0.001554 -0.025167 -0.004839 -0.000010 0.000564 13 H 0.006468 0.000027 0.379796 -0.036536 -0.000142 -0.006249 14 H -0.036536 0.379796 0.000027 0.006468 -0.006249 -0.000142 15 C -0.028178 -0.049707 0.340971 -0.028221 0.000113 0.002052 16 H 0.000918 0.002702 -0.063469 0.005932 0.000019 -0.000182 17 C -0.028221 0.340972 -0.049707 -0.028178 0.002052 0.000113 18 H 0.005932 -0.063470 0.002702 0.000918 -0.000182 0.000019 19 O 0.005529 -0.050366 0.000159 -0.000904 0.000161 -0.000026 20 O -0.000904 0.000160 -0.050365 0.005528 -0.000026 0.000161 21 C 0.000881 0.000200 0.000200 0.000881 -0.000091 -0.000091 22 H 0.000355 -0.000425 -0.000425 0.000355 -0.000003 -0.000003 23 H 0.001415 0.002628 0.002628 0.001415 0.000339 0.000339 7 8 9 10 11 12 1 C -0.032249 0.005070 -0.004839 -0.030044 0.001049 0.002201 2 C 0.328229 -0.035406 -0.025166 -0.045521 0.001110 0.001554 3 C -0.045521 0.001110 0.001554 0.328229 -0.035405 -0.025167 4 C -0.030044 0.001049 0.002201 -0.032250 0.005070 -0.004839 5 H 0.002771 -0.000182 0.000564 -0.000059 0.000019 -0.000010 6 H -0.000059 0.000019 -0.000010 0.002771 -0.000182 0.000564 7 C 5.002838 0.369313 0.375630 0.353450 -0.032464 -0.030842 8 H 0.369313 0.641251 -0.037594 -0.032464 -0.010266 0.004505 9 H 0.375630 -0.037594 0.620853 -0.030842 0.004505 -0.011500 10 C 0.353450 -0.032464 -0.030842 5.002840 0.369313 0.375630 11 H -0.032464 -0.010266 0.004505 0.369313 0.641250 -0.037594 12 H -0.030842 0.004505 -0.011500 0.375630 -0.037594 0.620854 13 H 0.005417 -0.000165 -0.000139 -0.035505 -0.002121 -0.003026 14 H -0.035505 -0.002121 -0.003026 0.005417 -0.000165 -0.000139 15 C -0.015515 0.001464 0.000255 -0.034679 -0.006181 0.003676 16 H 0.000629 -0.000434 0.000021 -0.001054 0.006516 -0.000221 17 C -0.034679 -0.006181 0.003676 -0.015515 0.001464 0.000255 18 H -0.001054 0.006516 -0.000221 0.000629 -0.000434 0.000021 19 O 0.002763 0.000072 -0.000066 0.000232 0.000001 0.000002 20 O 0.000232 0.000001 0.000002 0.002762 0.000072 -0.000066 21 C -0.000023 -0.000009 0.000002 -0.000023 -0.000009 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000089 -0.000003 0.000001 -0.000089 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.006468 -0.036536 -0.028178 0.000918 -0.028221 0.005932 2 C 0.000027 0.379796 -0.049707 0.002702 0.340972 -0.063470 3 C 0.379796 0.000027 0.340971 -0.063469 -0.049707 0.002702 4 C -0.036536 0.006468 -0.028221 0.005932 -0.028178 0.000918 5 H -0.000142 -0.006249 0.000113 0.000019 0.002052 -0.000182 6 H -0.006249 -0.000142 0.002052 -0.000182 0.000113 0.000019 7 C 0.005417 -0.035505 -0.015515 0.000629 -0.034679 -0.001054 8 H -0.000165 -0.002121 0.001464 -0.000434 -0.006181 0.006516 9 H -0.000139 -0.003026 0.000255 0.000021 0.003676 -0.000221 10 C -0.035505 0.005417 -0.034679 -0.001054 -0.015515 0.000629 11 H -0.002121 -0.000165 -0.006181 0.006516 0.001464 -0.000434 12 H -0.003026 -0.000139 0.003676 -0.000221 0.000255 0.000021 13 H 0.639441 0.000000 -0.036909 -0.004412 0.005618 -0.000200 14 H 0.000000 0.639441 0.005618 -0.000200 -0.036909 -0.004412 15 C -0.036909 0.005618 4.845947 0.376233 0.329725 -0.034667 16 H -0.004412 -0.000200 0.376233 0.658280 -0.034666 -0.006521 17 C 0.005618 -0.036909 0.329725 -0.034666 4.845945 0.376233 18 H -0.000200 -0.004412 -0.034667 -0.006521 0.376233 0.658282 19 O -0.000067 0.000292 -0.035063 0.002283 0.238323 -0.040463 20 O 0.000292 -0.000067 0.238323 -0.040463 -0.035063 0.002283 21 C -0.000354 -0.000354 -0.057665 0.006046 -0.057664 0.006045 22 H -0.000004 -0.000004 0.003091 0.000239 0.003091 0.000239 23 H 0.000095 0.000095 0.001034 -0.000524 0.001035 -0.000524 19 20 21 22 23 1 C 0.005529 -0.000904 0.000881 0.000355 0.001415 2 C -0.050366 0.000160 0.000200 -0.000425 0.002628 3 C 0.000159 -0.050365 0.000200 -0.000425 0.002628 4 C -0.000904 0.005528 0.000881 0.000355 0.001415 5 H 0.000161 -0.000026 -0.000091 -0.000003 0.000339 6 H -0.000026 0.000161 -0.000091 -0.000003 0.000339 7 C 0.002763 0.000232 -0.000023 0.000014 -0.000089 8 H 0.000072 0.000001 -0.000009 0.000000 -0.000003 9 H -0.000066 0.000002 0.000002 0.000000 0.000001 10 C 0.000232 0.002762 -0.000023 0.000014 -0.000089 11 H 0.000001 0.000072 -0.000009 0.000000 -0.000003 12 H 0.000002 -0.000066 0.000002 0.000000 0.000001 13 H -0.000067 0.000292 -0.000354 -0.000004 0.000095 14 H 0.000292 -0.000067 -0.000354 -0.000004 0.000095 15 C -0.035063 0.238323 -0.057665 0.003091 0.001034 16 H 0.002283 -0.040463 0.006046 0.000239 -0.000524 17 C 0.238323 -0.035063 -0.057664 0.003091 0.001035 18 H -0.040463 0.002283 0.006045 0.000239 -0.000524 19 O 8.269501 -0.049110 0.263902 -0.033436 -0.049443 20 O -0.049110 8.269495 0.263905 -0.033437 -0.049443 21 C 0.263902 0.263905 4.519519 0.374326 0.368769 22 H -0.033436 -0.033437 0.374326 0.660506 -0.071396 23 H -0.049443 -0.049443 0.368769 -0.071396 0.704828 Mulliken charges: 1 1 C -0.066612 2 C -0.117574 3 C -0.117574 4 C -0.066616 5 H 0.086124 6 H 0.086124 7 C -0.183242 8 H 0.094456 9 H 0.104139 10 C -0.183242 11 H 0.094456 12 H 0.104139 13 H 0.088675 14 H 0.088675 15 C 0.178281 16 H 0.092329 17 C 0.178283 18 H 0.092328 19 O -0.524273 20 O -0.524271 21 C 0.311605 22 H 0.096902 23 H 0.086889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019512 2 C -0.028899 3 C -0.028899 4 C 0.019509 7 C 0.015352 10 C 0.015352 15 C 0.270610 17 C 0.270611 19 O -0.524273 20 O -0.524271 21 C 0.495396 APT charges: 1 1 C -0.037390 2 C 0.046965 3 C 0.046962 4 C -0.037392 5 H 0.013513 6 H 0.013513 7 C 0.088324 8 H -0.041041 9 H -0.039219 10 C 0.088323 11 H -0.041041 12 H -0.039219 13 H -0.040727 14 H -0.040727 15 C 0.431626 16 H -0.068001 17 C 0.431625 18 H -0.068004 19 O -0.686341 20 O -0.686342 21 C 0.831812 22 H -0.077308 23 H -0.089913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023877 2 C 0.006237 3 C 0.006235 4 C -0.023879 7 C 0.008064 10 C 0.008064 15 C 0.363625 17 C 0.363621 19 O -0.686341 20 O -0.686342 21 C 0.664591 Electronic spatial extent (au): = 1342.6336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8163 YY= -66.7489 ZZ= -62.2193 XY= 0.0000 XZ= 2.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= 2.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2602 YYY= 0.0000 ZZZ= -1.3466 XYY= -6.8254 XXY= -0.0001 XXZ= 3.2519 XZZ= 5.0513 YZZ= 0.0000 YYZ= 1.5597 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6988 YYYY= -445.9448 ZZZZ= -350.4340 XXXY= 0.0000 XXXZ= 5.8966 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= -2.2560 ZZZY= -0.0001 XXYY= -250.0867 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= 0.0001 YYXZ= -0.7191 ZZXY= -0.0001 N-N= 6.749903947667D+02 E-N=-2.515275558890D+03 KE= 4.960501317120D+02 Exact polarizability: 92.519 0.000 88.038 4.592 0.000 85.805 Approx polarizability: 122.969 0.000 143.902 5.987 0.000 127.401 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7509 -0.0008 -0.0008 0.0003 8.9639 9.7633 Low frequencies --- 81.6780 182.0171 221.3635 Diagonal vibrational polarizability: 11.7441939 3.6671275 7.3561935 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 81.6778 182.0120 221.3631 Red. masses -- 4.7961 2.3122 1.8428 Frc consts -- 0.0189 0.0451 0.0532 IR Inten -- 0.0605 6.1240 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 2 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 3 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 4 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 5 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 6 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 7 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 8 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 9 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 10 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 11 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 12 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 13 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 14 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 15 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 16 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 18 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 19 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 20 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.63 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.5786 340.8182 349.3584 Red. masses -- 4.2668 4.5494 2.4978 Frc consts -- 0.1257 0.3114 0.1796 IR Inten -- 6.0024 0.1453 0.9582 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 7 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 8 1 -0.21 0.00 0.04 -0.16 0.12 0.06 0.34 0.00 -0.15 9 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 10 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 11 1 -0.21 0.00 0.04 0.16 0.12 -0.06 0.34 0.00 -0.15 12 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 13 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 14 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 15 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 16 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 19 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.03 0.00 0.12 0.00 -0.08 0.00 -0.01 22 1 -0.04 0.00 -0.20 0.00 0.32 0.00 -0.08 0.00 -0.02 23 1 0.26 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.1499 482.9101 567.7056 Red. masses -- 4.3937 3.6622 4.1668 Frc consts -- 0.4312 0.5032 0.7912 IR Inten -- 0.3880 1.3641 1.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 2 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 3 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 4 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.30 0.03 -0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.30 0.03 0.22 7 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.05 8 1 0.04 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 9 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 10 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.05 11 1 -0.04 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 12 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 13 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 14 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 15 6 -0.08 -0.06 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 16 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 17 6 0.08 -0.06 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 19 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 20 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 640.7493 652.2751 734.2309 Red. masses -- 5.7651 4.1184 1.7778 Frc consts -- 1.3945 1.0324 0.5647 IR Inten -- 1.0391 0.0456 36.6881 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 2 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 3 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 4 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 5 1 -0.22 -0.22 0.10 -0.38 -0.09 0.10 0.65 -0.03 -0.05 6 1 -0.22 0.22 0.10 0.38 -0.09 -0.10 0.65 0.03 -0.05 7 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 8 1 0.04 -0.03 -0.05 0.11 -0.02 0.12 -0.03 -0.02 0.05 9 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.10 0.07 0.11 10 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 11 1 0.04 0.03 -0.05 -0.11 -0.02 -0.12 -0.03 0.02 0.05 12 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.10 -0.07 0.11 13 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.02 -0.03 -0.01 14 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.02 0.03 -0.01 15 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 16 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.01 0.05 -0.03 17 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 18 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.01 -0.05 -0.03 19 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 20 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 743.5056 788.6932 811.4991 Red. masses -- 6.5951 2.0859 4.7984 Frc consts -- 2.1480 0.7645 1.8617 IR Inten -- 4.6877 4.7107 6.4228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 -0.02 0.00 0.00 0.05 -0.04 0.08 2 6 0.01 0.05 -0.02 -0.05 -0.09 0.05 -0.06 0.04 0.03 3 6 0.01 -0.05 -0.02 -0.05 0.09 0.05 0.06 0.04 -0.03 4 6 -0.08 0.00 -0.01 -0.02 0.00 0.00 -0.05 -0.04 -0.08 5 1 0.39 -0.03 -0.06 0.03 0.06 0.05 0.18 0.04 0.13 6 1 0.39 0.03 -0.06 0.03 -0.06 0.05 -0.18 0.04 -0.13 7 6 0.06 0.00 0.02 -0.02 -0.02 0.08 -0.17 -0.05 -0.05 8 1 0.00 -0.01 0.03 0.32 0.25 -0.05 -0.06 0.03 -0.09 9 1 0.09 0.03 0.08 -0.18 -0.21 -0.32 -0.30 0.05 -0.18 10 6 0.06 0.00 0.02 -0.02 0.02 0.08 0.17 -0.05 0.05 11 1 0.00 0.01 0.03 0.32 -0.25 -0.05 0.06 0.03 0.09 12 1 0.09 -0.03 0.08 -0.18 0.21 -0.32 0.30 0.05 0.18 13 1 0.12 -0.06 -0.08 -0.09 0.09 0.10 -0.21 0.05 0.10 14 1 0.12 0.06 -0.08 -0.09 -0.09 0.10 0.21 0.05 -0.10 15 6 -0.07 -0.14 -0.03 0.02 0.07 -0.14 -0.03 0.20 -0.09 16 1 0.00 -0.01 0.02 0.11 0.22 -0.09 -0.06 0.23 -0.09 17 6 -0.07 0.14 -0.03 0.02 -0.07 -0.14 0.03 0.20 0.09 18 1 0.00 0.01 0.02 0.11 -0.22 -0.09 0.06 0.23 0.09 19 8 -0.05 0.38 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 20 8 -0.05 -0.38 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 21 6 0.14 0.00 0.12 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 0.11 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 0.39 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 831.4353 857.5391 862.8936 Red. masses -- 2.2196 2.7238 2.1600 Frc consts -- 0.9040 1.1801 0.9476 IR Inten -- 0.2024 4.2614 9.2294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 0.04 0.13 0.04 0.00 -0.01 2 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 3 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 0.04 0.00 -0.01 5 1 -0.03 -0.03 -0.13 -0.12 0.30 0.31 -0.20 -0.03 -0.01 6 1 -0.03 0.03 -0.13 0.12 0.30 -0.31 -0.20 0.03 -0.01 7 6 0.02 0.08 0.11 -0.03 0.05 -0.01 0.10 0.14 0.00 8 1 0.36 0.35 -0.02 -0.08 0.14 -0.04 -0.07 -0.05 0.09 9 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 0.11 0.34 0.16 10 6 0.02 -0.08 0.11 0.03 0.05 0.01 0.10 -0.14 0.00 11 1 0.36 -0.35 -0.02 0.08 0.14 0.04 -0.07 0.05 0.09 12 1 -0.04 0.24 -0.23 0.09 0.12 0.06 0.11 -0.34 0.16 13 1 -0.06 -0.12 -0.12 -0.06 -0.15 0.00 -0.46 -0.03 0.01 14 1 -0.06 0.12 -0.12 0.06 -0.15 0.00 -0.46 0.03 0.01 15 6 0.00 -0.07 0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 16 1 -0.06 -0.15 0.05 -0.14 0.23 0.26 0.02 0.17 0.00 17 6 0.00 0.07 0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 18 1 -0.06 0.15 0.05 0.14 0.23 -0.26 0.02 -0.17 0.00 19 8 0.00 -0.03 -0.01 -0.03 -0.01 0.02 0.02 0.02 0.00 20 8 0.00 0.03 -0.01 0.03 -0.01 -0.02 0.02 -0.02 0.00 21 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 23 1 -0.06 0.00 -0.02 0.00 -0.01 0.00 0.06 0.00 0.03 19 20 21 A A A Frequencies -- 912.8611 956.9834 973.8216 Red. masses -- 2.3523 2.3615 1.3530 Frc consts -- 1.1549 1.2742 0.7560 IR Inten -- 12.0914 0.0162 1.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.04 2 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.02 3 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.02 4 6 0.00 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.04 5 1 -0.07 -0.09 -0.05 0.00 -0.04 0.17 0.68 0.05 0.01 6 1 0.07 -0.09 0.05 0.00 0.04 0.17 -0.68 0.05 -0.01 7 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.03 -0.01 -0.01 8 1 0.42 -0.12 0.13 -0.07 0.30 -0.07 -0.04 -0.03 0.00 9 1 -0.10 -0.10 -0.16 0.00 0.00 -0.06 0.08 -0.02 0.06 10 6 -0.04 -0.02 -0.12 0.01 -0.07 0.01 -0.03 -0.01 0.01 11 1 -0.42 -0.12 -0.13 -0.07 -0.30 -0.07 0.04 -0.03 0.00 12 1 0.10 -0.10 0.16 0.00 0.00 -0.06 -0.08 -0.02 -0.06 13 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.07 0.00 0.05 14 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.07 0.00 -0.05 15 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 16 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 19 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 20 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 994.0327 997.7237 1000.3714 Red. masses -- 3.1179 4.9050 2.1504 Frc consts -- 1.8152 2.8768 1.2679 IR Inten -- 52.4548 9.6649 3.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 0.06 -0.01 0.12 2 6 0.05 0.05 -0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 3 6 -0.05 0.05 0.02 0.07 -0.01 0.02 0.09 0.08 0.08 4 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.12 5 1 -0.11 0.04 0.10 0.07 0.04 0.00 -0.15 0.17 0.26 6 1 0.11 0.04 -0.10 0.07 -0.04 0.00 0.15 0.17 -0.26 7 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 8 1 -0.24 0.02 -0.08 -0.07 0.17 -0.05 -0.12 -0.13 -0.01 9 1 0.13 0.00 0.13 0.01 -0.11 -0.01 0.22 -0.14 0.17 10 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 11 1 0.24 0.02 0.08 -0.07 -0.17 -0.05 0.12 -0.13 0.01 12 1 -0.13 0.00 -0.13 0.01 0.11 -0.01 -0.22 -0.14 -0.17 13 1 -0.18 0.05 0.11 -0.17 0.00 0.14 0.32 0.07 0.27 14 1 0.18 0.05 -0.11 -0.17 0.00 0.13 -0.32 0.07 -0.27 15 6 0.11 -0.05 0.00 0.21 0.13 0.11 -0.01 -0.02 0.01 16 1 0.39 0.00 0.00 0.27 0.19 0.13 -0.12 -0.05 0.01 17 6 -0.11 -0.05 0.00 0.21 -0.13 0.11 0.01 -0.02 -0.01 18 1 -0.39 0.00 0.00 0.27 -0.19 0.13 0.12 -0.05 -0.01 19 8 -0.05 -0.11 -0.04 -0.05 0.14 0.01 0.02 0.03 0.01 20 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 -0.02 0.03 -0.01 21 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 22 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 -0.10 0.00 23 1 0.00 0.15 0.00 -0.18 0.00 -0.18 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 1032.5842 1046.9929 1051.9000 Red. masses -- 3.9001 2.6764 2.4251 Frc consts -- 2.4500 1.7286 1.5810 IR Inten -- 0.7651 7.3138 8.9376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.08 -0.03 0.00 0.01 -0.02 0.01 -0.05 2 6 0.10 0.21 0.05 0.15 0.00 -0.02 0.04 -0.04 0.12 3 6 -0.10 0.21 -0.05 0.15 0.00 -0.02 0.04 0.04 0.12 4 6 0.04 -0.09 -0.08 -0.03 0.00 0.01 -0.02 -0.01 -0.05 5 1 0.06 -0.18 0.02 0.13 -0.03 -0.02 0.04 0.25 0.10 6 1 -0.06 -0.18 -0.02 0.13 0.03 -0.02 0.04 -0.25 0.10 7 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.05 0.15 -0.03 8 1 0.05 0.01 -0.04 -0.17 0.36 -0.12 -0.06 0.05 0.02 9 1 -0.24 0.00 -0.15 0.06 -0.07 0.00 -0.21 0.45 -0.08 10 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.05 -0.15 -0.03 11 1 -0.05 0.01 0.04 -0.17 -0.36 -0.12 -0.06 -0.05 0.02 12 1 0.24 0.00 0.15 0.06 0.07 0.00 -0.21 -0.45 -0.08 13 1 -0.26 0.22 -0.14 0.14 0.00 -0.06 0.16 0.04 0.12 14 1 0.26 0.22 0.14 0.14 0.00 -0.06 0.16 -0.04 0.12 15 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.05 -0.11 -0.05 16 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.02 -0.21 -0.09 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.05 0.11 -0.05 18 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.02 0.21 -0.09 19 8 -0.04 0.05 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 20 8 0.04 0.05 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.07 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1105.9656 1109.2685 1136.1875 Red. masses -- 6.0918 1.7923 2.6193 Frc consts -- 4.3901 1.2994 1.9922 IR Inten -- 17.6556 0.0217 155.5212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 -0.01 0.04 0.01 0.01 0.00 0.00 2 6 0.06 0.01 -0.02 0.02 -0.01 -0.11 -0.03 0.00 0.00 3 6 -0.06 0.01 0.02 -0.02 -0.01 0.11 -0.03 0.00 0.00 4 6 0.03 0.01 -0.03 0.01 0.04 -0.01 0.01 0.00 0.00 5 1 0.03 -0.02 0.01 0.01 0.19 0.11 -0.02 0.04 0.02 6 1 -0.03 -0.02 -0.01 -0.01 0.19 -0.11 -0.02 -0.04 0.02 7 6 0.00 0.02 0.02 -0.05 0.00 0.11 0.01 0.00 0.01 8 1 0.06 0.07 0.00 0.25 0.10 0.05 0.03 -0.02 0.02 9 1 0.00 -0.07 -0.04 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 10 6 0.00 0.02 -0.02 0.05 0.00 -0.11 0.01 0.00 0.01 11 1 -0.06 0.07 0.00 -0.25 0.10 -0.05 0.03 0.02 0.02 12 1 0.00 -0.07 0.04 0.17 -0.13 0.18 -0.07 -0.14 -0.03 13 1 -0.28 0.01 0.14 -0.15 -0.02 0.45 0.22 0.00 -0.20 14 1 0.28 0.01 -0.14 0.15 -0.02 -0.45 0.22 0.00 -0.20 15 6 0.34 -0.03 0.17 -0.01 -0.03 -0.06 -0.09 -0.05 -0.02 16 1 0.22 -0.26 0.08 -0.01 -0.14 -0.10 0.00 0.22 0.09 17 6 -0.34 -0.03 -0.17 0.01 -0.03 0.06 -0.09 0.05 -0.02 18 1 -0.22 -0.26 -0.08 0.01 -0.14 0.10 0.00 -0.22 0.09 19 8 0.17 0.07 0.09 -0.02 -0.01 -0.02 0.10 0.05 0.10 20 8 -0.17 0.07 -0.09 0.02 -0.01 0.02 0.10 -0.05 0.10 21 6 0.00 -0.20 0.00 0.00 0.03 0.00 -0.06 0.00 -0.23 22 1 0.00 0.10 0.00 0.00 -0.08 0.00 0.10 0.00 0.35 23 1 0.00 0.31 0.00 0.00 0.02 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1147.7207 1169.8545 1190.7504 Red. masses -- 1.0390 1.3321 1.8401 Frc consts -- 0.8063 1.0741 1.5372 IR Inten -- 1.8380 12.7251 122.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.02 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.02 4 6 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 1 0.02 0.49 0.31 0.02 0.10 0.06 0.03 0.09 0.04 6 1 0.02 -0.49 0.31 0.02 -0.10 0.06 0.03 -0.09 0.04 7 6 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.02 8 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.04 -0.06 0.01 9 1 0.05 -0.09 0.03 0.16 -0.24 0.08 0.12 -0.18 0.06 10 6 -0.01 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 11 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.04 0.06 0.01 12 1 0.05 0.09 0.03 0.16 0.24 0.08 0.12 0.18 0.06 13 1 -0.07 -0.01 -0.30 -0.30 0.00 0.17 -0.29 -0.01 0.16 14 1 -0.07 0.01 -0.30 -0.30 0.00 0.17 -0.29 0.01 0.16 15 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 16 1 -0.05 0.15 0.07 -0.03 -0.19 -0.10 0.03 -0.36 -0.18 17 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 18 1 -0.05 -0.15 0.07 -0.03 0.19 -0.10 0.03 0.36 -0.18 19 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.10 0.01 0.04 20 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.10 -0.01 0.04 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.14 0.00 0.00 22 1 -0.02 0.00 -0.05 0.26 0.00 0.44 -0.23 0.00 -0.33 23 1 0.06 0.00 0.02 -0.39 0.00 -0.12 0.28 0.00 0.05 34 35 36 A A A Frequencies -- 1205.4594 1216.8805 1254.3245 Red. masses -- 1.2521 1.0653 1.2582 Frc consts -- 1.0720 0.9294 1.1663 IR Inten -- 2.9904 0.1874 0.0905 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 0.23 0.14 0.00 0.01 0.00 0.00 0.03 0.01 6 1 -0.04 -0.23 0.14 0.00 0.01 0.00 0.00 0.03 -0.01 7 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 8 1 -0.30 0.40 -0.15 0.00 0.01 0.00 0.07 -0.31 0.08 9 1 0.10 -0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 10 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 11 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 -0.07 -0.31 -0.08 12 1 0.10 0.06 0.05 0.00 -0.01 0.00 0.09 0.38 0.01 13 1 0.21 -0.04 0.29 -0.01 0.00 0.04 -0.41 0.00 0.15 14 1 0.21 0.04 0.29 0.01 0.00 -0.04 0.41 0.00 -0.15 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 16 1 0.02 0.01 0.01 0.01 -0.09 -0.04 -0.10 -0.16 -0.03 17 6 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 18 1 0.02 -0.01 0.01 -0.01 -0.09 0.04 0.10 -0.16 0.03 19 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.04 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1265.1396 1276.5327 1317.4699 Red. masses -- 1.6956 1.3502 1.3853 Frc consts -- 1.5990 1.2963 1.4166 IR Inten -- 1.7095 0.8602 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 2 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 4 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 5 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 6 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 7 6 0.01 0.01 -0.04 0.05 -0.01 0.06 -0.02 0.03 -0.01 8 1 -0.15 0.10 -0.06 -0.17 0.41 -0.08 0.14 -0.18 0.06 9 1 0.26 -0.31 0.14 0.11 -0.19 0.02 0.02 -0.01 0.01 10 6 0.01 -0.01 -0.04 -0.05 -0.01 -0.06 0.02 0.03 0.01 11 1 -0.15 -0.10 -0.06 0.17 0.41 0.08 -0.14 -0.18 -0.06 12 1 0.26 0.31 0.14 -0.11 -0.19 -0.02 -0.02 -0.01 -0.01 13 1 -0.14 0.06 -0.23 -0.40 0.02 -0.25 -0.21 0.02 -0.13 14 1 -0.14 -0.06 -0.23 0.40 0.02 0.25 0.21 0.02 0.13 15 6 0.05 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 16 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 17 6 0.05 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 21 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1334.6944 1348.0787 1350.7892 Red. masses -- 1.3330 1.2357 1.4629 Frc consts -- 1.3991 1.3231 1.5726 IR Inten -- 0.2588 1.9237 0.4041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.01 0.00 -0.03 0.02 2 6 0.01 0.02 0.01 -0.03 -0.02 0.00 0.04 0.02 -0.10 3 6 -0.01 0.02 -0.01 -0.03 0.02 0.00 -0.04 0.02 0.10 4 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 5 1 -0.01 -0.25 -0.15 0.00 0.00 0.00 0.00 0.12 0.12 6 1 0.01 -0.25 0.15 0.00 0.00 0.00 0.00 0.12 -0.12 7 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 0.04 -0.03 0.02 8 1 -0.20 0.27 -0.09 0.16 -0.16 0.07 0.02 -0.01 0.01 9 1 -0.21 0.33 -0.12 0.20 -0.21 0.12 -0.19 0.32 -0.11 10 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 -0.04 -0.03 -0.02 11 1 0.20 0.27 0.09 0.16 0.16 0.07 -0.02 -0.01 -0.01 12 1 0.21 0.33 0.12 0.20 0.21 0.12 0.19 0.32 0.11 13 1 0.09 0.01 0.24 0.24 0.01 0.12 0.18 0.03 -0.44 14 1 -0.09 0.01 -0.24 0.24 -0.01 0.12 -0.18 0.03 0.44 15 6 0.00 -0.03 -0.01 -0.03 -0.02 0.01 0.05 0.02 -0.03 16 1 0.10 0.18 0.06 0.50 0.10 0.01 -0.22 -0.08 -0.05 17 6 0.00 -0.03 0.01 -0.03 0.02 0.01 -0.05 0.02 0.03 18 1 -0.10 0.18 -0.06 0.50 -0.10 0.01 0.22 -0.08 0.05 19 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 20 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 21 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 0.15 0.00 23 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 43 44 45 A A A Frequencies -- 1361.0312 1368.0297 1407.0349 Red. masses -- 1.2706 1.4324 1.4876 Frc consts -- 1.3867 1.5794 1.7352 IR Inten -- 0.0257 2.4171 1.4149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.03 2 6 -0.02 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 3 6 0.02 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.03 5 1 0.02 0.31 0.18 -0.01 -0.02 -0.01 0.00 -0.02 -0.05 6 1 -0.02 0.31 -0.18 -0.01 0.02 -0.01 0.00 0.02 -0.05 7 6 0.02 -0.02 0.01 0.00 0.05 -0.01 0.01 -0.05 -0.01 8 1 -0.04 0.03 -0.01 0.07 -0.09 0.04 -0.16 0.20 -0.09 9 1 -0.06 0.09 -0.04 0.15 -0.16 0.08 -0.02 0.07 0.02 10 6 -0.02 -0.02 -0.01 0.00 -0.05 -0.01 0.01 0.05 -0.01 11 1 0.04 0.03 0.01 0.07 0.09 0.04 -0.16 -0.20 -0.09 12 1 0.06 0.09 0.04 0.15 0.16 0.08 -0.02 -0.07 0.02 13 1 -0.01 0.02 -0.12 0.40 0.00 -0.13 0.01 -0.03 -0.41 14 1 0.01 0.02 0.12 0.40 0.00 -0.13 0.01 0.03 -0.41 15 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 16 1 0.54 0.02 -0.02 -0.34 -0.30 -0.16 0.41 -0.18 -0.14 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 -0.54 0.02 0.02 -0.34 0.30 -0.16 0.41 0.18 -0.14 19 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 20 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.21 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.03 0.00 0.01 46 47 48 A A A Frequencies -- 1421.6177 1448.2375 1501.6785 Red. masses -- 1.6470 1.2825 1.0791 Frc consts -- 1.9612 1.5849 1.4337 IR Inten -- 0.6970 9.9220 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 3 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 4 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.01 0.40 0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 6 1 -0.01 0.40 -0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 7 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 8 1 -0.07 0.19 -0.07 -0.01 -0.02 0.01 -0.42 -0.23 0.13 9 1 0.00 0.06 0.05 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 11 1 0.07 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.23 -0.13 12 1 0.00 0.06 -0.05 0.02 0.00 0.03 0.13 -0.24 0.41 13 1 0.01 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 14 1 -0.01 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 15 6 0.04 -0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 16 1 -0.34 0.17 0.10 0.20 0.08 0.01 -0.05 0.02 0.01 17 6 -0.04 -0.03 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.34 0.17 -0.10 -0.20 0.08 -0.01 0.05 0.02 -0.01 19 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1520.8820 1565.1937 1690.7345 Red. masses -- 1.0949 1.0959 5.7648 Frc consts -- 1.4921 1.5818 9.7093 IR Inten -- 3.4660 3.6991 1.2448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 5 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 7 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 9 1 0.12 0.24 0.41 0.00 0.00 0.00 0.02 0.00 0.05 10 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 12 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.02 0.00 0.05 13 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 14 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 16 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.02 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.02 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.15 0.00 -0.69 -0.01 0.00 -0.04 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3002.5519 3037.1412 3042.5567 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6371 5.8962 5.8261 IR Inten -- 106.7812 3.0065 31.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 8 1 0.00 0.00 0.00 0.01 0.07 0.20 0.03 0.21 0.58 9 1 0.00 0.00 0.00 0.06 0.02 -0.04 0.20 0.08 -0.14 10 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.04 11 1 0.00 0.00 0.00 -0.01 0.07 -0.20 -0.03 0.21 -0.58 12 1 0.00 0.00 0.00 -0.06 0.02 0.04 -0.20 0.08 0.14 13 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 14 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 -0.01 0.02 16 1 0.00 -0.01 0.03 0.05 -0.25 0.62 -0.02 0.08 -0.21 17 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 -0.01 -0.02 18 1 0.00 0.01 0.03 -0.05 -0.25 -0.62 0.02 0.08 0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.35 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.8747 3056.5380 3062.7400 Red. masses -- 1.0820 1.0724 1.1032 Frc consts -- 5.9335 5.9027 6.0973 IR Inten -- 8.4695 96.7107 87.0420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.00 0.00 0.00 8 1 -0.01 -0.12 -0.32 0.02 0.18 0.49 0.00 0.03 0.09 9 1 -0.11 -0.05 0.08 0.21 0.09 -0.15 0.05 0.02 -0.03 10 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.00 0.00 0.00 11 1 -0.01 0.12 -0.32 0.02 -0.18 0.49 0.00 -0.03 0.09 12 1 -0.11 0.05 0.08 0.21 -0.09 -0.15 0.05 -0.02 -0.03 13 1 0.00 0.02 0.00 0.00 0.12 0.00 0.00 0.06 0.00 14 1 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 15 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 0.01 -0.02 16 1 0.04 -0.22 0.54 0.02 -0.11 0.28 0.02 -0.09 0.21 17 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 18 1 0.04 0.22 0.54 0.02 0.11 0.28 0.02 0.09 0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 -0.02 0.00 0.02 0.07 0.00 -0.05 22 1 0.18 0.00 -0.05 0.27 0.00 -0.07 -0.84 0.00 0.23 23 1 0.01 0.00 -0.11 0.01 0.00 -0.13 -0.02 0.00 0.30 58 59 60 A A A Frequencies -- 3092.5435 3096.3106 3097.6455 Red. masses -- 1.0974 1.0891 1.0885 Frc consts -- 6.1836 6.1517 6.1537 IR Inten -- 8.0322 58.6852 7.8349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 0.03 -0.03 6 1 0.00 0.01 0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 7 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 8 1 -0.02 -0.09 -0.22 -0.01 -0.04 -0.09 -0.01 -0.04 -0.11 9 1 0.43 0.19 -0.27 0.29 0.13 -0.18 0.02 0.01 -0.01 10 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 11 1 0.02 -0.09 0.22 0.01 -0.04 0.09 -0.01 0.04 -0.11 12 1 -0.43 0.19 0.27 -0.29 0.13 0.18 0.02 -0.01 -0.01 13 1 -0.01 -0.37 -0.01 0.01 0.59 0.02 0.01 0.69 0.02 14 1 0.01 -0.37 0.01 -0.01 0.59 -0.02 0.01 -0.69 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.04 -0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.04 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3111.9611 3183.4942 3205.9030 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2826 6.4835 6.6751 IR Inten -- 43.6460 6.2327 24.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 1 0.00 0.00 0.00 0.04 -0.39 0.58 0.04 -0.40 0.58 6 1 0.00 0.00 0.00 -0.04 -0.39 -0.58 0.04 0.40 0.58 7 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.50 0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.50 -0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.238001552.222881703.06531 X 0.99968 0.00000 0.02534 Y 0.00000 1.00000 0.00000 Z -0.02534 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09795 0.05580 0.05086 Rotational constants (GHZ): 2.04101 1.16268 1.05970 Zero-point vibrational energy 523375.1 (Joules/Mol) 125.08965 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.52 261.87 318.49 321.68 490.36 (Kelvin) 502.65 587.24 694.80 816.80 921.89 938.48 1056.39 1069.74 1134.75 1167.56 1196.25 1233.81 1241.51 1313.40 1376.88 1401.11 1430.19 1435.50 1439.31 1485.66 1506.39 1513.45 1591.24 1595.99 1634.72 1651.31 1683.16 1713.22 1734.38 1750.82 1804.69 1820.25 1836.64 1895.54 1920.33 1939.58 1943.48 1958.22 1968.29 2024.41 2045.39 2083.69 2160.58 2188.21 2251.96 2432.59 4320.00 4369.76 4377.56 4389.52 4397.67 4406.59 4449.47 4454.89 4456.82 4477.41 4580.33 4612.57 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207489 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166363 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395004 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.928 88.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.967 18.338 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.864 2.308 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.300888D-76 -76.521596 -176.197485 Total V=0 0.147789D+16 15.169644 34.929395 Vib (Bot) 0.745764D-90 -90.127399 -207.526004 Vib (Bot) 1 0.252075D+01 0.401530 0.924558 Vib (Bot) 2 0.110273D+01 0.042470 0.097792 Vib (Bot) 3 0.893060D+00 -0.049119 -0.113102 Vib (Bot) 4 0.883380D+00 -0.053852 -0.123999 Vib (Bot) 5 0.544540D+00 -0.263971 -0.607815 Vib (Bot) 6 0.528330D+00 -0.277095 -0.638035 Vib (Bot) 7 0.434073D+00 -0.362437 -0.834543 Vib (Bot) 8 0.345465D+00 -0.461596 -1.062863 Vib (Bot) 9 0.271715D+00 -0.565887 -1.303002 Vib (V=0) 0.366303D+02 1.563841 3.600876 Vib (V=0) 1 0.306986D+01 0.487119 1.121633 Vib (V=0) 2 0.171079D+01 0.233198 0.536957 Vib (V=0) 3 0.152350D+01 0.182843 0.421011 Vib (V=0) 4 0.151507D+01 0.180432 0.415460 Vib (V=0) 5 0.123927D+01 0.093167 0.214524 Vib (V=0) 6 0.122741D+01 0.088991 0.204910 Vib (V=0) 7 0.116213D+01 0.065256 0.150257 Vib (V=0) 8 0.110774D+01 0.044437 0.102321 Vib (V=0) 9 0.106906D+01 0.029002 0.066779 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547298D+06 5.738224 13.212748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001041 -0.000041136 0.000021026 2 6 -0.000002143 0.000024612 -0.000056631 3 6 -0.000000931 -0.000024717 -0.000056428 4 6 -0.000002118 0.000041180 0.000020891 5 1 -0.000001238 0.000010050 0.000004437 6 1 -0.000001306 -0.000010092 0.000004527 7 6 0.000011576 0.000029581 0.000010526 8 1 -0.000002876 -0.000002434 0.000005393 9 1 -0.000010213 -0.000002885 -0.000003791 10 6 0.000011471 -0.000029618 0.000010949 11 1 -0.000003017 0.000002418 0.000005324 12 1 -0.000009984 0.000002910 -0.000004043 13 1 -0.000002298 0.000015210 0.000005167 14 1 -0.000002215 -0.000015276 0.000005149 15 6 0.000050312 0.000078953 -0.000014298 16 1 0.000008862 0.000007536 0.000004936 17 6 0.000052775 -0.000079029 -0.000014165 18 1 0.000008543 -0.000007417 0.000005082 19 8 -0.000042595 -0.000010675 0.000041594 20 8 -0.000040479 0.000009147 0.000041153 21 6 0.000003766 0.000002000 -0.000056011 22 1 -0.000013988 -0.000000019 0.000022907 23 1 -0.000010861 -0.000000299 -0.000003695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079029 RMS 0.000025493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064447 RMS 0.000011026 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00159 0.00352 0.00475 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04031 0.04167 0.04275 Eigenvalues --- 0.04513 0.04921 0.05561 0.05918 0.06277 Eigenvalues --- 0.06713 0.06726 0.07706 0.07988 0.08392 Eigenvalues --- 0.08587 0.08730 0.09482 0.09744 0.10437 Eigenvalues --- 0.10696 0.11002 0.11073 0.11404 0.12301 Eigenvalues --- 0.17020 0.17323 0.19545 0.20258 0.22012 Eigenvalues --- 0.22875 0.23930 0.24514 0.24562 0.26981 Eigenvalues --- 0.27484 0.29648 0.30105 0.31372 0.32164 Eigenvalues --- 0.32832 0.32900 0.33245 0.33487 0.33874 Eigenvalues --- 0.33939 0.33998 0.34213 0.34843 0.35942 Eigenvalues --- 0.36036 0.39912 0.53144 Angle between quadratic step and forces= 65.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015581 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R2 2.52951 -0.00002 0.00000 -0.00005 -0.00005 2.52946 R3 2.05196 0.00001 0.00000 0.00002 0.00002 2.05199 R4 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R5 2.06597 -0.00002 0.00000 -0.00005 -0.00005 2.06592 R6 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R7 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R8 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R9 2.06597 -0.00002 0.00000 -0.00005 -0.00005 2.06592 R10 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R11 2.05196 0.00001 0.00000 0.00002 0.00002 2.05199 R12 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R13 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R14 2.93966 0.00001 0.00000 0.00011 0.00011 2.93978 R15 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R16 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R17 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R18 2.93615 -0.00006 0.00000 -0.00039 -0.00039 2.93576 R19 2.69314 0.00006 0.00000 0.00019 0.00019 2.69333 R20 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R21 2.69313 0.00006 0.00000 0.00020 0.00020 2.69333 R22 2.67209 -0.00002 0.00000 -0.00009 -0.00009 2.67201 R23 2.67208 -0.00002 0.00000 -0.00007 -0.00007 2.67201 R24 2.07291 0.00001 0.00000 0.00005 0.00005 2.07296 R25 2.07875 0.00000 0.00000 0.00002 0.00002 2.07878 A1 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A2 2.12155 0.00000 0.00000 -0.00007 -0.00007 2.12149 A3 2.16431 0.00001 0.00000 0.00009 0.00009 2.16439 A4 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A5 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A6 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A7 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A8 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A9 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A10 1.88954 0.00000 0.00000 -0.00002 -0.00002 1.88951 A11 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A12 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A13 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A14 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A15 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A16 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A17 2.16431 0.00001 0.00000 0.00009 0.00009 2.16440 A18 2.12155 0.00000 0.00000 -0.00006 -0.00006 2.12149 A19 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A20 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A21 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A22 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A23 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A24 1.93705 0.00001 0.00000 0.00002 0.00002 1.93707 A25 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A26 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A27 1.90643 0.00000 0.00000 0.00002 0.00002 1.90645 A28 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A29 1.93705 0.00001 0.00000 0.00002 0.00002 1.93707 A30 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A31 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A32 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A33 1.98518 0.00000 0.00000 -0.00012 -0.00012 1.98506 A34 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A35 1.87457 0.00001 0.00000 0.00004 0.00004 1.87461 A36 1.83120 0.00000 0.00000 0.00006 0.00006 1.83125 A37 1.91134 0.00001 0.00000 0.00007 0.00007 1.91142 A38 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A39 1.98517 0.00000 0.00000 -0.00011 -0.00011 1.98506 A40 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A41 1.83120 0.00000 0.00000 0.00005 0.00005 1.83125 A42 1.87458 0.00001 0.00000 0.00003 0.00003 1.87461 A43 1.89777 0.00001 0.00000 0.00006 0.00006 1.89782 A44 1.89777 0.00001 0.00000 0.00006 0.00006 1.89782 A45 1.88459 -0.00001 0.00000 0.00008 0.00008 1.88467 A46 1.89983 0.00002 0.00000 0.00014 0.00014 1.89997 A47 1.92919 0.00000 0.00000 -0.00005 -0.00005 1.92915 A48 1.89983 0.00002 0.00000 0.00014 0.00014 1.89997 A49 1.92920 0.00000 0.00000 -0.00006 -0.00006 1.92915 A50 1.92041 -0.00002 0.00000 -0.00025 -0.00025 1.92016 D1 -1.00785 -0.00001 0.00000 -0.00007 -0.00007 -1.00793 D2 3.12549 0.00000 0.00000 -0.00009 -0.00009 3.12540 D3 0.99725 -0.00001 0.00000 -0.00003 -0.00003 0.99722 D4 2.13434 0.00000 0.00000 -0.00005 -0.00005 2.13429 D5 -0.01550 0.00000 0.00000 -0.00006 -0.00006 -0.01556 D6 -2.14374 0.00000 0.00000 -0.00001 -0.00001 -2.14375 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14097 0.00000 0.00000 0.00002 0.00002 -3.14095 D9 3.14097 0.00000 0.00000 -0.00002 -0.00002 3.14095 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.07819 0.00000 0.00000 0.00001 0.00001 3.07820 D12 -1.16850 0.00000 0.00000 0.00006 0.00006 -1.16844 D13 0.95469 0.00001 0.00000 0.00007 0.00007 0.95476 D14 -1.03927 0.00000 0.00000 -0.00005 -0.00005 -1.03932 D15 0.99723 0.00000 0.00000 0.00000 0.00000 0.99723 D16 3.12042 0.00000 0.00000 0.00001 0.00001 3.12043 D17 1.04183 0.00000 0.00000 0.00007 0.00007 1.04190 D18 3.07833 0.00000 0.00000 0.00011 0.00011 3.07844 D19 -1.08167 0.00001 0.00000 0.00012 0.00012 -1.08154 D20 -0.94641 0.00000 0.00000 -0.00002 -0.00002 -0.94642 D21 -3.09241 0.00000 0.00000 -0.00002 -0.00002 -3.09243 D22 1.09595 0.00000 0.00000 0.00003 0.00003 1.09597 D23 1.08325 0.00000 0.00000 -0.00005 -0.00005 1.08320 D24 -1.06276 0.00000 0.00000 -0.00004 -0.00004 -1.06280 D25 3.12560 0.00000 0.00000 0.00000 0.00000 3.12560 D26 -3.10409 0.00000 0.00000 0.00009 0.00009 -3.10400 D27 1.03308 0.00000 0.00000 0.00009 0.00009 1.03318 D28 -1.06174 0.00000 0.00000 0.00014 0.00014 -1.06160 D29 1.00786 0.00001 0.00000 0.00006 0.00006 1.00793 D30 -2.13434 0.00000 0.00000 0.00004 0.00004 -2.13429 D31 -3.12549 0.00000 0.00000 0.00008 0.00008 -3.12540 D32 0.01550 0.00000 0.00000 0.00006 0.00006 0.01556 D33 -0.99724 0.00000 0.00000 0.00002 0.00002 -0.99722 D34 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 D35 -0.95471 -0.00001 0.00000 -0.00005 -0.00005 -0.95476 D36 -3.07821 0.00000 0.00000 0.00001 0.00001 -3.07820 D37 1.16847 0.00000 0.00000 -0.00004 -0.00004 1.16844 D38 -3.12043 0.00000 0.00000 0.00000 0.00000 -3.12043 D39 1.03925 0.00000 0.00000 0.00007 0.00007 1.03932 D40 -0.99725 0.00000 0.00000 0.00002 0.00002 -0.99723 D41 1.08165 -0.00001 0.00000 -0.00011 -0.00011 1.08154 D42 -1.04185 0.00000 0.00000 -0.00005 -0.00005 -1.04190 D43 -3.07835 0.00000 0.00000 -0.00009 -0.00009 -3.07844 D44 3.09240 0.00000 0.00000 0.00003 0.00003 3.09243 D45 0.94639 0.00000 0.00000 0.00004 0.00004 0.94642 D46 -1.09597 0.00000 0.00000 -0.00001 -0.00001 -1.09597 D47 1.06275 0.00000 0.00000 0.00005 0.00005 1.06280 D48 -1.08326 0.00000 0.00000 0.00006 0.00006 -1.08320 D49 -3.12562 0.00000 0.00000 0.00001 0.00001 -3.12560 D50 -1.03309 0.00000 0.00000 -0.00008 -0.00008 -1.03318 D51 3.10408 0.00000 0.00000 -0.00008 -0.00008 3.10400 D52 1.06173 0.00000 0.00000 -0.00012 -0.00012 1.06160 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 2.10982 0.00000 0.00000 -0.00006 -0.00006 2.10976 D55 -2.10460 0.00000 0.00000 -0.00003 -0.00003 -2.10463 D56 -2.10979 0.00000 0.00000 0.00002 0.00002 -2.10976 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 D59 2.10464 0.00000 0.00000 0.00000 0.00000 2.10463 D60 -2.06874 0.00000 0.00000 -0.00005 -0.00005 -2.06879 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 2.11865 0.00000 0.00000 -0.00001 -0.00001 2.11864 D64 -2.13703 0.00000 0.00000 0.00005 0.00005 -2.13699 D65 -2.11863 0.00000 0.00000 -0.00002 -0.00002 -2.11864 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 2.02751 0.00000 0.00000 0.00005 0.00005 2.02756 D68 2.13707 0.00000 0.00000 -0.00008 -0.00008 2.13699 D69 -2.02749 0.00000 0.00000 -0.00007 -0.00007 -2.02756 D70 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D71 1.86132 0.00001 0.00000 0.00049 0.00049 1.86181 D72 -2.30837 0.00001 0.00000 0.00042 0.00042 -2.30795 D73 -0.22710 0.00000 0.00000 0.00043 0.00043 -0.22667 D74 -1.86135 -0.00001 0.00000 -0.00046 -0.00046 -1.86181 D75 0.22707 0.00000 0.00000 -0.00040 -0.00040 0.22667 D76 2.30834 -0.00001 0.00000 -0.00039 -0.00039 2.30795 D77 -0.37902 0.00001 0.00000 0.00069 0.00069 -0.37833 D78 -2.43886 -0.00001 0.00000 0.00040 0.00040 -2.43846 D79 1.73321 0.00000 0.00000 0.00065 0.00065 1.73386 D80 0.37903 -0.00001 0.00000 -0.00070 -0.00070 0.37833 D81 2.43887 0.00001 0.00000 -0.00041 -0.00041 2.43846 D82 -1.73319 0.00000 0.00000 -0.00067 -0.00067 -1.73386 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-5.699280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5571 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5571 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0933 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0859 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0966 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0933 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5556 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0966 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0969 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5537 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.4251 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0969 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4251 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.414 -DE/DX = 0.0 ! ! R23 R(20,21) 1.414 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0969 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4384 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.556 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0056 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.2628 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.5808 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.8331 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.0689 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.083 -DE/DX = 0.0 ! ! A9 A(14,2,17) 109.777 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.2624 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.5808 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.8334 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.0688 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.083 -DE/DX = 0.0 ! ! A15 A(13,3,15) 109.7771 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4384 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0056 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.556 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5431 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.231 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.3744 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.8209 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8398 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.9848 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.3744 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.5434 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.2307 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8399 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.9848 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.821 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3089 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5121 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.7423 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9309 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.405 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9198 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5119 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3089 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.742 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9307 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.92 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.4054 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.7339 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7339 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.9788 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8523 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5347 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8524 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5352 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0315 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7458 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.0774 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 57.138 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.2887 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.8881 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -122.8275 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.9645 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9644 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.3673 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.9501 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.6997 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.5457 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.1369 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.7867 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 59.6926 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 176.3752 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.975 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -54.2251 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -177.1823 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 62.793 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.0656 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -60.8916 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) 179.0837 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.8514 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 59.1914 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) -60.8333 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.7463 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.2884 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.0773 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.888 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -57.1375 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 122.8278 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7008 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.3687 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.9487 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.7875 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.5446 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.1381 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.9742 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -59.6937 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -176.3764 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 177.1814 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 54.2239 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -62.7942 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 60.891 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.0665 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) -179.0846 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -59.1919 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.8506 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) 60.8325 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.8836 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.5849 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.8818 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.5326 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.5868 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.5303 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0012 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0007 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.3896 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -122.443 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.3883 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0005 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 116.1679 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 122.4448 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -116.1664 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0011 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 106.6458 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -132.2597 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -13.0118 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) -106.6474 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 13.01 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 132.258 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -21.7163 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -139.7363 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 99.3057 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 21.7171 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 139.737 -DE/DX = 0.0 ! ! 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LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 13 minutes 0.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 17:24:02 2018.