Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5500. 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 09-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder \dielsalderendo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.64627 4.95525 -1.62572 C -0.60211 1.63967 -1.64816 C -2.91276 1.75165 -3.15893 C -0.66102 0.74917 -2.91089 H 0.07509 1.02472 -3.63692 H -0.44494 -0.22618 -2.52759 C -2.07602 0.69694 -3.54239 H -1.9905 0.45721 -4.58168 H -2.6913 -0.03458 -3.06155 H -3.84471 1.87542 -3.66986 H 0.27768 1.53007 -1.04911 C -1.69359 3.54966 -3.50647 H -1.6129 3.78788 -4.54649 C -0.49881 3.38294 -2.98619 H 0.28788 3.15826 -3.67579 C -2.46009 4.5068 -2.72949 O -3.50932 5.09556 -3.09833 C -0.34726 4.43067 -2.02633 O 0.75708 4.97994 -1.77674 C -2.94206 1.87171 -1.67684 C -1.82115 2.02183 -0.96737 H -1.79421 2.21083 0.08546 H -3.89217 1.66254 -1.23135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.4428 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.4571 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.5463 calculate D2E/DX2 analytically ! ! R4 R(2,11) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.4476 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.3999 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.4872 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.5504 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3138 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.4517 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.429 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2584 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.335 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.07 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! A1 A(16,1,18) 100.4062 calculate D2E/DX2 analytically ! ! A2 A(4,2,11) 115.4382 calculate D2E/DX2 analytically ! ! A3 A(4,2,14) 87.7912 calculate D2E/DX2 analytically ! ! A4 A(4,2,21) 120.265 calculate D2E/DX2 analytically ! ! A5 A(11,2,14) 112.5232 calculate D2E/DX2 analytically ! ! A6 A(11,2,21) 117.1392 calculate D2E/DX2 analytically ! ! A7 A(14,2,21) 96.683 calculate D2E/DX2 analytically ! ! A8 A(7,3,10) 118.4879 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 103.9604 calculate D2E/DX2 analytically ! ! A10 A(7,3,20) 110.2172 calculate D2E/DX2 analytically ! ! A11 A(10,3,12) 108.2219 calculate D2E/DX2 analytically ! ! A12 A(10,3,20) 116.7021 calculate D2E/DX2 analytically ! ! A13 A(12,3,20) 95.8756 calculate D2E/DX2 analytically ! ! A14 A(2,4,5) 112.3084 calculate D2E/DX2 analytically ! ! A15 A(2,4,6) 102.9865 calculate D2E/DX2 analytically ! ! A16 A(2,4,7) 112.7552 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 109.8091 calculate D2E/DX2 analytically ! ! A18 A(5,4,7) 111.1106 calculate D2E/DX2 analytically ! ! A19 A(6,4,7) 107.428 calculate D2E/DX2 analytically ! ! A20 A(3,7,4) 114.1155 calculate D2E/DX2 analytically ! ! A21 A(3,7,8) 118.8581 calculate D2E/DX2 analytically ! ! A22 A(3,7,9) 92.7677 calculate D2E/DX2 analytically ! ! A23 A(4,7,8) 109.2822 calculate D2E/DX2 analytically ! ! A24 A(4,7,9) 111.3954 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 109.2249 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 112.1662 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.737 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 99.3057 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 110.1568 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 114.4102 calculate D2E/DX2 analytically ! ! A31 A(14,12,16) 110.6034 calculate D2E/DX2 analytically ! ! A32 A(2,14,12) 107.3802 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 105.077 calculate D2E/DX2 analytically ! ! A34 A(2,14,18) 100.2202 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 116.1068 calculate D2E/DX2 analytically ! ! A36 A(12,14,18) 105.6289 calculate D2E/DX2 analytically ! ! A37 A(15,14,18) 120.5898 calculate D2E/DX2 analytically ! ! A38 A(1,16,12) 108.4555 calculate D2E/DX2 analytically ! ! A39 A(1,16,17) 123.3055 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 126.2883 calculate D2E/DX2 analytically ! ! A41 A(1,18,14) 110.7383 calculate D2E/DX2 analytically ! ! A42 A(1,18,19) 124.7986 calculate D2E/DX2 analytically ! ! A43 A(14,18,19) 123.1149 calculate D2E/DX2 analytically ! ! A44 A(3,20,21) 121.4743 calculate D2E/DX2 analytically ! ! A45 A(3,20,23) 114.621 calculate D2E/DX2 analytically ! ! A46 A(21,20,23) 123.1109 calculate D2E/DX2 analytically ! ! A47 A(2,21,20) 115.3053 calculate D2E/DX2 analytically ! ! A48 A(2,21,22) 119.2195 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 124.3259 calculate D2E/DX2 analytically ! ! D1 D(18,1,16,12) 12.0408 calculate D2E/DX2 analytically ! ! D2 D(18,1,16,17) -152.9363 calculate D2E/DX2 analytically ! ! D3 D(16,1,18,14) -19.7861 calculate D2E/DX2 analytically ! ! D4 D(16,1,18,19) 147.2561 calculate D2E/DX2 analytically ! ! D5 D(11,2,4,5) -67.2975 calculate D2E/DX2 analytically ! ! D6 D(11,2,4,6) 50.772 calculate D2E/DX2 analytically ! ! D7 D(11,2,4,7) 166.2423 calculate D2E/DX2 analytically ! ! D8 D(14,2,4,5) 46.6658 calculate D2E/DX2 analytically ! ! D9 D(14,2,4,6) 164.7353 calculate D2E/DX2 analytically ! ! D10 D(14,2,4,7) -79.7944 calculate D2E/DX2 analytically ! ! D11 D(21,2,4,5) 143.1158 calculate D2E/DX2 analytically ! ! D12 D(21,2,4,6) -98.8148 calculate D2E/DX2 analytically ! ! D13 D(21,2,4,7) 16.6556 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,12) 73.3367 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -50.8475 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,18) -176.5866 calculate D2E/DX2 analytically ! ! D17 D(11,2,14,12) -169.9608 calculate D2E/DX2 analytically ! ! D18 D(11,2,14,15) 65.855 calculate D2E/DX2 analytically ! ! D19 D(11,2,14,18) -59.8841 calculate D2E/DX2 analytically ! ! D20 D(21,2,14,12) -46.8823 calculate D2E/DX2 analytically ! ! D21 D(21,2,14,15) -171.0665 calculate D2E/DX2 analytically ! ! D22 D(21,2,14,18) 63.1944 calculate D2E/DX2 analytically ! ! D23 D(4,2,21,20) -17.1396 calculate D2E/DX2 analytically ! ! D24 D(4,2,21,22) 151.1401 calculate D2E/DX2 analytically ! ! D25 D(11,2,21,20) -166.2281 calculate D2E/DX2 analytically ! ! D26 D(11,2,21,22) 2.0515 calculate D2E/DX2 analytically ! ! D27 D(14,2,21,20) 74.2039 calculate D2E/DX2 analytically ! ! D28 D(14,2,21,22) -117.5164 calculate D2E/DX2 analytically ! ! D29 D(10,3,7,4) 170.2544 calculate D2E/DX2 analytically ! ! D30 D(10,3,7,8) 38.9709 calculate D2E/DX2 analytically ! ! D31 D(10,3,7,9) -74.7978 calculate D2E/DX2 analytically ! ! D32 D(12,3,7,4) 50.1543 calculate D2E/DX2 analytically ! ! D33 D(12,3,7,8) -81.1292 calculate D2E/DX2 analytically ! ! D34 D(12,3,7,9) 165.1021 calculate D2E/DX2 analytically ! ! D35 D(20,3,7,4) -51.6143 calculate D2E/DX2 analytically ! ! D36 D(20,3,7,8) 177.1021 calculate D2E/DX2 analytically ! ! D37 D(20,3,7,9) 63.3335 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,13) 74.868 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,14) -47.9167 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,16) -163.8699 calculate D2E/DX2 analytically ! ! D41 D(10,3,12,13) -51.9502 calculate D2E/DX2 analytically ! ! D42 D(10,3,12,14) -174.7349 calculate D2E/DX2 analytically ! ! D43 D(10,3,12,16) 69.312 calculate D2E/DX2 analytically ! ! D44 D(20,3,12,13) -172.5776 calculate D2E/DX2 analytically ! ! D45 D(20,3,12,14) 64.6377 calculate D2E/DX2 analytically ! ! D46 D(20,3,12,16) -51.3154 calculate D2E/DX2 analytically ! ! D47 D(7,3,20,21) 55.6134 calculate D2E/DX2 analytically ! ! D48 D(7,3,20,23) -114.4839 calculate D2E/DX2 analytically ! ! D49 D(10,3,20,21) -165.4308 calculate D2E/DX2 analytically ! ! D50 D(10,3,20,23) 24.4719 calculate D2E/DX2 analytically ! ! D51 D(12,3,20,21) -51.625 calculate D2E/DX2 analytically ! ! D52 D(12,3,20,23) 138.2777 calculate D2E/DX2 analytically ! ! D53 D(2,4,7,3) 19.6086 calculate D2E/DX2 analytically ! ! D54 D(2,4,7,8) 155.4019 calculate D2E/DX2 analytically ! ! D55 D(2,4,7,9) -83.8185 calculate D2E/DX2 analytically ! ! D56 D(5,4,7,3) -107.4895 calculate D2E/DX2 analytically ! ! D57 D(5,4,7,8) 28.3037 calculate D2E/DX2 analytically ! ! D58 D(5,4,7,9) 149.0833 calculate D2E/DX2 analytically ! ! D59 D(6,4,7,3) 132.3818 calculate D2E/DX2 analytically ! ! D60 D(6,4,7,8) -91.8249 calculate D2E/DX2 analytically ! ! D61 D(6,4,7,9) 28.9547 calculate D2E/DX2 analytically ! ! D62 D(3,12,14,2) -14.2645 calculate D2E/DX2 analytically ! ! D63 D(3,12,14,15) 102.9235 calculate D2E/DX2 analytically ! ! D64 D(3,12,14,18) -120.5617 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,2) -138.23 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,15) -21.0421 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,18) 115.4728 calculate D2E/DX2 analytically ! ! D68 D(16,12,14,2) 94.3026 calculate D2E/DX2 analytically ! ! D69 D(16,12,14,15) -148.5094 calculate D2E/DX2 analytically ! ! D70 D(16,12,14,18) -11.9946 calculate D2E/DX2 analytically ! ! D71 D(3,12,16,1) 114.9293 calculate D2E/DX2 analytically ! ! D72 D(3,12,16,17) -80.661 calculate D2E/DX2 analytically ! ! D73 D(13,12,16,1) -125.4522 calculate D2E/DX2 analytically ! ! D74 D(13,12,16,17) 38.9575 calculate D2E/DX2 analytically ! ! D75 D(14,12,16,1) -0.3602 calculate D2E/DX2 analytically ! ! D76 D(14,12,16,17) 164.0495 calculate D2E/DX2 analytically ! ! D77 D(2,14,18,1) -90.8323 calculate D2E/DX2 analytically ! ! D78 D(2,14,18,19) 101.8673 calculate D2E/DX2 analytically ! ! D79 D(12,14,18,1) 20.6132 calculate D2E/DX2 analytically ! ! D80 D(12,14,18,19) -146.6872 calculate D2E/DX2 analytically ! ! D81 D(15,14,18,1) 154.7352 calculate D2E/DX2 analytically ! ! D82 D(15,14,18,19) -12.5652 calculate D2E/DX2 analytically ! ! D83 D(3,20,21,2) -18.8391 calculate D2E/DX2 analytically ! ! D84 D(3,20,21,22) 173.5573 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,2) 150.4036 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,22) -17.2 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.646269 4.955245 -1.625720 2 6 0 -0.602111 1.639666 -1.648158 3 6 0 -2.912763 1.751648 -3.158931 4 6 0 -0.661018 0.749166 -2.910891 5 1 0 0.075089 1.024719 -3.636919 6 1 0 -0.444943 -0.226175 -2.527589 7 6 0 -2.076019 0.696938 -3.542391 8 1 0 -1.990496 0.457215 -4.581678 9 1 0 -2.691301 -0.034582 -3.061551 10 1 0 -3.844714 1.875424 -3.669858 11 1 0 0.277676 1.530071 -1.049106 12 6 0 -1.693592 3.549658 -3.506471 13 1 0 -1.612897 3.787879 -4.546490 14 6 0 -0.498805 3.382938 -2.986190 15 1 0 0.287878 3.158265 -3.675793 16 6 0 -2.460089 4.506798 -2.729487 17 8 0 -3.509320 5.095559 -3.098328 18 6 0 -0.347264 4.430666 -2.026331 19 8 0 0.757078 4.979938 -1.776736 20 6 0 -2.942064 1.871707 -1.676836 21 6 0 -1.821155 2.021829 -0.967375 22 1 0 -1.794207 2.210834 0.085455 23 1 0 -3.892166 1.662541 -1.231352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.476182 0.000000 3 C 3.770647 2.762985 0.000000 4 C 4.507049 1.546271 2.477267 0.000000 5 H 4.738886 2.189048 3.111938 1.070000 0.000000 6 H 5.394782 2.068686 3.224983 1.070000 1.750938 7 C 4.689509 2.578615 1.399856 1.550402 2.177990 8 H 5.393372 3.454177 2.133154 2.155059 2.341212 9 H 5.296421 3.027458 1.802539 2.181516 3.017629 10 H 4.300809 3.828489 1.070000 3.461273 4.011190 11 H 3.970625 1.070000 3.831365 2.226477 2.644465 12 C 2.348434 2.879710 2.200000 3.043630 3.085542 13 H 3.145593 3.746577 2.785894 3.579810 3.363283 14 C 2.374807 2.200000 2.918584 2.639836 2.512767 15 H 3.342584 2.685056 3.534093 2.699858 2.144483 16 C 1.442813 3.583545 2.824922 4.170055 4.401754 17 O 2.378912 4.743211 3.397248 5.199912 5.450671 18 C 1.457082 2.828011 3.878363 3.799254 3.791154 19 O 2.408214 3.608511 5.079375 4.603991 4.423703 20 C 3.345132 2.351605 1.487238 2.825980 3.696286 21 C 3.011467 1.447612 2.463235 2.596698 3.422928 22 H 3.237561 2.180078 3.462378 3.521176 4.330959 23 H 4.005182 3.316431 2.163962 3.754387 4.683235 6 7 8 9 10 6 H 0.000000 7 C 2.131284 0.000000 8 H 2.659895 1.070000 0.000000 9 H 2.316884 1.070000 1.744643 0.000000 10 H 4.156915 2.129169 2.506164 2.312686 0.000000 11 H 2.406759 3.528521 4.332977 3.913170 4.897112 12 C 4.095639 2.878464 3.287466 3.747019 2.730766 13 H 4.642490 3.282776 3.352185 4.240189 3.067079 14 C 3.638532 3.164104 3.651106 4.061054 3.732975 15 H 3.648265 3.415250 3.647915 4.409883 4.327127 16 C 5.148069 3.914506 4.477751 4.559370 3.118592 17 O 6.167415 4.647517 5.101117 5.195079 3.287614 18 C 4.684759 4.384946 5.001832 5.148264 4.632774 19 O 5.395577 5.430292 5.989315 6.219926 5.865016 20 C 3.370535 2.368630 3.368141 2.369441 2.187905 21 C 3.062964 2.907060 3.942066 3.061300 3.379296 22 H 3.819362 3.941138 4.989574 3.968667 4.291790 23 H 4.138941 3.093813 4.036564 2.769825 2.448241 11 12 13 14 15 11 H 0.000000 12 C 3.742095 0.000000 13 H 4.572052 1.070000 0.000000 14 C 2.790758 1.313774 1.959519 0.000000 15 H 3.090405 2.026841 2.183455 1.070000 0.000000 16 C 4.379490 1.451667 2.129807 2.274992 3.203960 17 O 5.590470 2.419351 2.720959 3.465378 4.301777 18 C 3.123935 2.186227 2.892439 1.428996 2.177874 19 O 3.558209 3.323172 3.835274 2.364410 2.673025 20 C 3.298104 2.778807 3.697744 3.157173 4.010435 21 C 2.157219 2.966065 3.996545 2.770711 3.615941 22 H 2.458326 3.834646 4.896413 3.533681 4.402237 23 H 4.175925 3.683898 4.549975 4.189764 5.068062 16 17 18 19 20 16 C 0.000000 17 O 1.258400 0.000000 18 C 2.228060 3.404388 0.000000 19 O 3.388474 4.467900 1.258400 0.000000 20 C 2.878207 3.568703 3.661066 4.832674 0.000000 21 C 3.112610 4.103496 3.015997 4.006589 1.335032 22 H 3.693067 4.625984 3.388353 4.200565 2.130318 23 H 3.519240 3.926549 4.567367 5.737425 1.070000 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 2.118457 2.536935 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.986180 0.243020 0.678778 2 6 0 -1.078990 -1.394533 0.595137 3 6 0 -1.551577 1.209902 -0.197117 4 6 0 -2.115846 -1.178949 -0.531542 5 1 0 -1.810567 -1.624593 -1.455179 6 1 0 -2.984817 -1.678830 -0.157498 7 6 0 -2.486971 0.313579 -0.727437 8 1 0 -2.835357 0.462653 -1.728088 9 1 0 -3.247650 0.620107 -0.040189 10 1 0 -1.653161 2.249702 -0.428193 11 1 0 -0.961549 -2.405842 0.924320 12 6 0 0.371298 0.510256 -1.005230 13 1 0 0.489172 0.759057 -2.039205 14 6 0 0.476992 -0.788434 -0.837192 15 1 0 0.306472 -1.390899 -1.704866 16 6 0 1.272053 1.215922 -0.111914 17 8 0 1.622524 2.420803 -0.206794 18 6 0 1.645869 -0.979298 -0.037612 19 8 0 2.402448 -1.978174 -0.153398 20 6 0 -1.255721 0.865853 1.219208 21 6 0 -0.829527 -0.350693 1.566604 22 1 0 -0.509813 -0.619524 2.551699 23 1 0 -1.567426 1.601362 1.931084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529672 0.8382486 0.6502044 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7712141706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.941819318863E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=4.22D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.11D-02 Max=4.55D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.70D-03 Max=1.50D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.68D-03 Max=4.65D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.74D-04 Max=5.58D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.53D-04 Max=1.43D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=3.05D-05 Max=3.01D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=5.97D-06 Max=7.47D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 58 RMS=1.15D-06 Max=1.55D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 17 RMS=3.04D-07 Max=5.49D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=6.09D-08 Max=6.18D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=8.31D-08 NDo= 72 LinEq1: Iter= 12 NonCon= 0 RMS=1.48D-09 Max=9.66D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 105.29 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56335 -1.46519 -1.40621 -1.34807 -1.27092 Alpha occ. eigenvalues -- -1.21884 -1.17353 -0.96527 -0.89644 -0.87529 Alpha occ. eigenvalues -- -0.82863 -0.80174 -0.68388 -0.67798 -0.66331 Alpha occ. eigenvalues -- -0.63915 -0.61381 -0.60440 -0.57700 -0.56934 Alpha occ. eigenvalues -- -0.55194 -0.54016 -0.53740 -0.52266 -0.52195 Alpha occ. eigenvalues -- -0.49761 -0.47993 -0.45553 -0.45360 -0.43870 Alpha occ. eigenvalues -- -0.42365 -0.42065 -0.38090 -0.32861 Alpha virt. eigenvalues -- -0.04035 -0.02875 0.02122 0.02963 0.05637 Alpha virt. eigenvalues -- 0.07367 0.10188 0.10755 0.10875 0.11441 Alpha virt. eigenvalues -- 0.12008 0.12562 0.13207 0.14145 0.14814 Alpha virt. eigenvalues -- 0.15125 0.15253 0.15407 0.15488 0.15857 Alpha virt. eigenvalues -- 0.16102 0.16798 0.17100 0.17752 0.18596 Alpha virt. eigenvalues -- 0.18805 0.22215 0.22649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.228887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.066609 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.032932 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122766 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895585 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.915473 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149167 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891896 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908492 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861660 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861880 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220549 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844644 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.218785 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840489 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.685156 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.277867 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.688464 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.282075 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.168709 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.133967 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.845381 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858568 Mulliken charges: 1 1 O -0.228887 2 C -0.066609 3 C -0.032932 4 C -0.122766 5 H 0.104415 6 H 0.084527 7 C -0.149167 8 H 0.108104 9 H 0.091508 10 H 0.138340 11 H 0.138120 12 C -0.220549 13 H 0.155356 14 C -0.218785 15 H 0.159511 16 C 0.314844 17 O -0.277867 18 C 0.311536 19 O -0.282075 20 C -0.168709 21 C -0.133967 22 H 0.154619 23 H 0.141432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.228887 2 C 0.071510 3 C 0.105408 4 C 0.066176 7 C 0.050445 12 C -0.065193 14 C -0.059273 16 C 0.314844 17 O -0.277867 18 C 0.311536 19 O -0.282075 20 C -0.027277 21 C 0.020652 APT charges: 1 1 O -0.753397 2 C -0.020063 3 C 0.050100 4 C -0.033000 5 H 0.050325 6 H 0.040526 7 C -0.141756 8 H 0.074250 9 H 0.044206 10 H 0.080491 11 H 0.098082 12 C -0.149276 13 H 0.090615 14 C -0.242729 15 H 0.099380 16 C 1.057361 17 O -0.690766 18 C 1.137822 19 O -0.750509 20 C -0.189760 21 C -0.157204 22 H 0.151987 23 H 0.153329 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.753397 2 C 0.078019 3 C 0.130590 4 C 0.057850 7 C -0.023300 12 C -0.058661 14 C -0.143348 16 C 1.057361 17 O -0.690766 18 C 1.137822 19 O -0.750509 20 C -0.036431 21 C -0.005217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5903 Y= -0.8587 Z= -0.8212 Tot= 6.6966 N-N= 4.677712141706D+02 E-N=-8.374735580112D+02 KE=-4.708924421459D+01 Exact polarizability: 114.469 -11.923 117.017 -12.671 -2.694 84.394 Approx polarizability: 81.498 -16.109 110.105 -12.453 -2.918 72.693 Calling FoFJK, ICntrl= 100127 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 8 0.016276424 -0.009483905 -0.033232310 2 6 -0.031688292 0.024910319 -0.045779119 3 6 -0.006284717 0.092574792 0.073072599 4 6 -0.044062191 0.026799912 0.042183927 5 1 0.022203133 0.010373937 -0.020527546 6 1 0.009930094 -0.038562080 0.007885874 7 6 0.079498122 -0.021307988 -0.004469026 8 1 0.003237144 -0.002341242 -0.035871145 9 1 -0.012001577 -0.059554474 0.013802303 10 1 -0.017914777 0.012848943 -0.013375424 11 1 0.021514966 0.007044295 0.004877196 12 6 -0.144616579 -0.035278761 -0.065119090 13 1 -0.024466559 -0.010645686 -0.038073944 14 6 0.109115760 -0.064103805 0.057291321 15 1 0.030718180 -0.014360316 -0.002640164 16 6 -0.068381416 0.066975185 -0.006594373 17 8 0.055476936 -0.027499088 0.045197711 18 6 0.073126686 0.066713308 0.058012858 19 8 -0.070675030 -0.013711614 0.012285933 20 6 -0.036050611 0.005047913 -0.061319255 21 6 0.058721565 -0.039929439 -0.018868524 22 1 0.000461054 0.008729229 0.019833356 23 1 -0.024138314 0.014760564 0.011426842 ------------------------------------------------------------------- Cartesian Forces: Max 0.144616579 RMS 0.044051421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.153909442 RMS 0.023370922 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07130 0.00199 0.00293 0.00645 0.00966 Eigenvalues --- 0.01059 0.01188 0.01322 0.01645 0.01966 Eigenvalues --- 0.02075 0.02303 0.02487 0.02741 0.03012 Eigenvalues --- 0.03169 0.03547 0.03954 0.04012 0.04054 Eigenvalues --- 0.04442 0.04578 0.04666 0.05001 0.05547 Eigenvalues --- 0.05834 0.07026 0.07162 0.08098 0.08184 Eigenvalues --- 0.09175 0.09927 0.10756 0.10898 0.11397 Eigenvalues --- 0.13129 0.13934 0.16189 0.16858 0.21612 Eigenvalues --- 0.24708 0.29327 0.31291 0.34659 0.36000 Eigenvalues --- 0.38095 0.39909 0.40216 0.40606 0.40719 Eigenvalues --- 0.41020 0.41132 0.41487 0.43522 0.44076 Eigenvalues --- 0.44993 0.48115 0.56873 0.63939 0.70050 Eigenvalues --- 0.82811 0.96706 0.98842 Eigenvectors required to have negative eigenvalues: R9 R5 R10 D47 R6 1 0.59987 0.56163 -0.13829 -0.13430 -0.13416 D13 D67 D48 D23 D24 1 -0.12773 0.12356 -0.11070 0.11061 0.10681 RFO step: Lambda0=1.357233707D-02 Lambda=-1.39956949D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.03878442 RMS(Int)= 0.00125267 Iteration 2 RMS(Cart)= 0.00130355 RMS(Int)= 0.00030903 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00030903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72652 -0.00423 0.00000 -0.02291 -0.02284 2.70368 R2 2.75349 -0.01604 0.00000 -0.03773 -0.03785 2.71563 R3 2.92203 -0.01135 0.00000 -0.03881 -0.03907 2.88296 R4 2.02201 0.01970 0.00000 0.02342 0.02342 2.04543 R5 4.15740 -0.03248 0.00000 0.09158 0.09183 4.24923 R6 2.73559 -0.01801 0.00000 -0.06237 -0.06231 2.67328 R7 2.64534 0.10538 0.00000 0.06935 0.06950 2.71484 R8 2.02201 0.02348 0.00000 0.02306 0.02306 2.04506 R9 4.15740 -0.04022 0.00000 0.07487 0.07485 4.23224 R10 2.81047 -0.03480 0.00000 -0.08416 -0.08440 2.72607 R11 2.02201 0.03187 0.00000 0.03387 0.03387 2.05587 R12 2.02201 0.03998 0.00000 0.04170 0.04170 2.06371 R13 2.92984 0.00497 0.00000 -0.01424 -0.01458 2.91525 R14 2.02201 0.03562 0.00000 0.03262 0.03262 2.05463 R15 2.02201 0.05382 0.00000 0.04772 0.04772 2.06973 R16 2.02201 0.03279 0.00000 0.02261 0.02261 2.04462 R17 2.48267 0.15391 0.00000 0.06999 0.07039 2.55307 R18 2.74325 0.04105 0.00000 0.03354 0.03372 2.77697 R19 2.02201 0.02730 0.00000 0.01880 0.01880 2.04081 R20 2.70041 0.06825 0.00000 0.04597 0.04581 2.74622 R21 2.37803 -0.07237 0.00000 -0.04187 -0.04187 2.33616 R22 2.37803 -0.06557 0.00000 -0.04069 -0.04069 2.33734 R23 2.52285 0.04618 0.00000 0.05021 0.05021 2.57306 R24 2.02201 0.02331 0.00000 0.02386 0.02386 2.04587 R25 2.02201 0.02107 0.00000 0.02360 0.02360 2.04561 A1 1.75242 0.05908 0.00000 0.04516 0.04523 1.79764 A2 2.01478 0.00019 0.00000 0.00200 0.00167 2.01645 A3 1.53225 0.00816 0.00000 -0.00386 -0.00412 1.52812 A4 2.09902 -0.00172 0.00000 0.01132 0.01111 2.11013 A5 1.96390 -0.01345 0.00000 -0.03009 -0.02992 1.93398 A6 2.04446 0.00198 0.00000 0.01067 0.01004 2.05450 A7 1.68744 0.00407 0.00000 -0.01089 -0.01071 1.67673 A8 2.06800 0.01485 0.00000 0.01342 0.01224 2.08025 A9 1.81445 -0.00411 0.00000 -0.02545 -0.02525 1.78920 A10 1.92365 -0.00594 0.00000 0.02598 0.02587 1.94952 A11 1.88883 -0.01475 0.00000 -0.02842 -0.02817 1.86066 A12 2.03684 -0.00434 0.00000 -0.00078 -0.00114 2.03569 A13 1.67335 0.01261 0.00000 0.00394 0.00378 1.67712 A14 1.96015 -0.01252 0.00000 -0.01164 -0.01126 1.94889 A15 1.79745 0.00750 0.00000 0.01746 0.01751 1.81497 A16 1.96795 0.01184 0.00000 0.00537 0.00471 1.97266 A17 1.91653 0.00042 0.00000 -0.00692 -0.00697 1.90956 A18 1.93925 0.00330 0.00000 0.00607 0.00611 1.94535 A19 1.87497 -0.01060 0.00000 -0.01023 -0.00996 1.86502 A20 1.99169 -0.01128 0.00000 -0.00293 -0.00307 1.98862 A21 2.07447 -0.00019 0.00000 -0.01403 -0.01407 2.06040 A22 1.61910 0.02133 0.00000 0.03676 0.03705 1.65615 A23 1.90733 0.00861 0.00000 0.01407 0.01425 1.92158 A24 1.94422 -0.01382 0.00000 -0.02600 -0.02617 1.91804 A25 1.90633 -0.00539 0.00000 -0.00964 -0.00959 1.89675 A26 1.95767 -0.01213 0.00000 -0.04458 -0.04414 1.91353 A27 1.91527 -0.00840 0.00000 -0.01072 -0.01093 1.90434 A28 1.73321 0.01695 0.00000 -0.00415 -0.00463 1.72858 A29 1.92260 0.02099 0.00000 0.04961 0.04943 1.97203 A30 1.99683 0.00539 0.00000 0.02615 0.02579 2.02262 A31 1.93039 -0.02530 0.00000 -0.02486 -0.02492 1.90547 A32 1.87414 -0.01202 0.00000 -0.01725 -0.01697 1.85716 A33 1.83394 -0.01235 0.00000 -0.03617 -0.03588 1.79806 A34 1.74917 0.01480 0.00000 -0.00900 -0.00903 1.74014 A35 2.02645 0.01736 0.00000 0.03441 0.03375 2.06019 A36 1.84357 -0.01276 0.00000 0.00264 0.00218 1.84575 A37 2.10469 0.00265 0.00000 0.01277 0.01183 2.11651 A38 1.89291 -0.00272 0.00000 0.00019 0.00032 1.89322 A39 2.15209 -0.02385 0.00000 -0.04268 -0.04328 2.10881 A40 2.20415 0.02948 0.00000 0.05133 0.05114 2.25529 A41 1.93275 -0.01580 0.00000 -0.01240 -0.01239 1.92036 A42 2.17815 -0.02821 0.00000 -0.05031 -0.05038 2.12776 A43 2.14876 0.04479 0.00000 0.06456 0.06457 2.21333 A44 2.12013 -0.01112 0.00000 -0.01825 -0.01872 2.10141 A45 2.00051 0.00916 0.00000 0.03213 0.03226 2.03277 A46 2.14869 0.00199 0.00000 -0.01345 -0.01310 2.13559 A47 2.01246 0.02072 0.00000 0.03168 0.03151 2.04396 A48 2.08077 -0.00932 0.00000 0.00440 0.00434 2.08512 A49 2.16990 -0.00994 0.00000 -0.02939 -0.02973 2.14017 D1 0.21015 0.00080 0.00000 -0.01122 -0.01153 0.19862 D2 -2.66924 -0.01542 0.00000 -0.05387 -0.05263 -2.72188 D3 -0.34533 0.00049 0.00000 0.02270 0.02293 -0.32241 D4 2.57010 0.01054 0.00000 0.04095 0.04067 2.61077 D5 -1.17456 0.00065 0.00000 0.01571 0.01579 -1.15877 D6 0.88614 -0.00046 0.00000 0.01220 0.01231 0.89845 D7 2.90148 -0.00322 0.00000 0.01265 0.01294 2.91442 D8 0.81447 -0.01028 0.00000 -0.01960 -0.01949 0.79498 D9 2.87517 -0.01138 0.00000 -0.02310 -0.02297 2.85221 D10 -1.39267 -0.01415 0.00000 -0.02266 -0.02234 -1.41501 D11 2.49784 -0.00086 0.00000 -0.03415 -0.03413 2.46371 D12 -1.72464 -0.00197 0.00000 -0.03766 -0.03760 -1.76225 D13 0.29069 -0.00473 0.00000 -0.03721 -0.03697 0.25372 D14 1.27997 0.00253 0.00000 0.00470 0.00480 1.28477 D15 -0.88746 -0.00451 0.00000 -0.00625 -0.00639 -0.89385 D16 -3.08202 -0.00917 0.00000 -0.00130 -0.00136 -3.08338 D17 -2.96638 0.00415 0.00000 0.00020 0.00028 -2.96609 D18 1.14939 -0.00290 0.00000 -0.01075 -0.01091 1.13847 D19 -1.04518 -0.00756 0.00000 -0.00580 -0.00588 -1.05106 D20 -0.81825 0.00325 0.00000 -0.00600 -0.00574 -0.82399 D21 -2.98567 -0.00380 0.00000 -0.01695 -0.01694 -3.00261 D22 1.10295 -0.00845 0.00000 -0.01200 -0.01190 1.09105 D23 -0.29914 -0.00861 0.00000 0.01163 0.01177 -0.28737 D24 2.63789 -0.00236 0.00000 0.04176 0.04247 2.68037 D25 -2.90123 -0.00959 0.00000 -0.03653 -0.03677 -2.93799 D26 0.03581 -0.00334 0.00000 -0.00639 -0.00606 0.02975 D27 1.29510 0.00306 0.00000 0.00223 0.00196 1.29706 D28 -2.05105 0.00931 0.00000 0.03236 0.03267 -2.01838 D29 2.97150 -0.00005 0.00000 -0.01503 -0.01506 2.95644 D30 0.68017 -0.00068 0.00000 -0.01871 -0.01883 0.66134 D31 -1.30547 -0.00756 0.00000 -0.02611 -0.02618 -1.33164 D32 0.87536 0.01317 0.00000 0.03311 0.03302 0.90838 D33 -1.41597 0.01254 0.00000 0.02944 0.02925 -1.38672 D34 2.88158 0.00566 0.00000 0.02203 0.02190 2.90348 D35 -0.90084 0.00283 0.00000 0.03102 0.03163 -0.86921 D36 3.09102 0.00220 0.00000 0.02735 0.02786 3.11888 D37 1.10538 -0.00469 0.00000 0.01994 0.02051 1.12589 D38 1.30669 0.01001 0.00000 0.00617 0.00643 1.31312 D39 -0.83630 -0.00251 0.00000 -0.01899 -0.01877 -0.85507 D40 -2.86007 0.02073 0.00000 0.01469 0.01490 -2.84517 D41 -0.90670 0.00299 0.00000 0.02122 0.02104 -0.88566 D42 -3.04970 -0.00953 0.00000 -0.00394 -0.00415 -3.05385 D43 1.20972 0.01371 0.00000 0.02974 0.02951 1.23924 D44 -3.01205 0.00681 0.00000 0.02928 0.02929 -2.98276 D45 1.12814 -0.00571 0.00000 0.00412 0.00409 1.13224 D46 -0.89562 0.01753 0.00000 0.03779 0.03776 -0.85786 D47 0.97064 -0.01494 0.00000 -0.06957 -0.06900 0.90164 D48 -1.99812 -0.01542 0.00000 -0.07113 -0.07065 -2.06877 D49 -2.88731 -0.00323 0.00000 -0.01815 -0.01782 -2.90513 D50 0.42711 -0.00371 0.00000 -0.01971 -0.01946 0.40765 D51 -0.90103 -0.01441 0.00000 -0.04928 -0.04880 -0.94982 D52 2.41340 -0.01488 0.00000 -0.05084 -0.05044 2.36296 D53 0.34223 -0.00364 0.00000 -0.00579 -0.00560 0.33664 D54 2.71227 -0.00614 0.00000 -0.01496 -0.01483 2.69744 D55 -1.46291 -0.01602 0.00000 -0.03432 -0.03414 -1.49705 D56 -1.87605 0.00105 0.00000 0.00064 0.00082 -1.87523 D57 0.49399 -0.00145 0.00000 -0.00853 -0.00842 0.48557 D58 2.60200 -0.01132 0.00000 -0.02789 -0.02773 2.57426 D59 2.31050 0.00526 0.00000 0.01196 0.01200 2.32250 D60 -1.60265 0.00276 0.00000 0.00279 0.00277 -1.59988 D61 0.50535 -0.00711 0.00000 -0.01657 -0.01654 0.48881 D62 -0.24896 0.00924 0.00000 0.02424 0.02428 -0.22468 D63 1.79635 -0.00449 0.00000 -0.01308 -0.01354 1.78281 D64 -2.10420 0.00253 0.00000 0.03981 0.03987 -2.06432 D65 -2.41257 0.01604 0.00000 0.05418 0.05454 -2.35803 D66 -0.36725 0.00232 0.00000 0.01687 0.01672 -0.35054 D67 2.01538 0.00933 0.00000 0.06976 0.07013 2.08551 D68 1.64589 0.01215 0.00000 0.00124 0.00131 1.64720 D69 -2.59198 -0.00157 0.00000 -0.03607 -0.03651 -2.62849 D70 -0.20935 0.00545 0.00000 0.01681 0.01691 -0.19244 D71 2.00590 -0.00767 0.00000 -0.02084 -0.02087 1.98503 D72 -1.40780 -0.00121 0.00000 0.00517 0.00570 -1.40210 D73 -2.18955 -0.00921 0.00000 -0.06457 -0.06491 -2.25447 D74 0.67994 -0.00275 0.00000 -0.03856 -0.03834 0.64159 D75 -0.00629 0.00252 0.00000 0.00221 0.00210 -0.00419 D76 2.86320 0.00897 0.00000 0.02822 0.02867 2.89187 D77 -1.58532 -0.00072 0.00000 -0.00798 -0.00824 -1.59356 D78 1.77792 0.00044 0.00000 -0.00849 -0.00870 1.76922 D79 0.35977 -0.01210 0.00000 -0.02918 -0.02924 0.33052 D80 -2.56017 -0.01094 0.00000 -0.02969 -0.02971 -2.58988 D81 2.70064 0.00269 0.00000 0.03792 0.03783 2.73847 D82 -0.21930 0.00384 0.00000 0.03741 0.03737 -0.18194 D83 -0.32880 0.00300 0.00000 0.02968 0.02999 -0.29881 D84 3.02915 -0.00397 0.00000 -0.00720 -0.00659 3.02256 D85 2.62504 0.00407 0.00000 0.03584 0.03621 2.66125 D86 -0.30020 -0.00290 0.00000 -0.00103 -0.00037 -0.30056 Item Value Threshold Converged? Maximum Force 0.153909 0.000450 NO RMS Force 0.023371 0.000300 NO Maximum Displacement 0.169618 0.001800 NO RMS Displacement 0.038496 0.001200 NO Predicted change in Energy=-5.874657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.624237 4.964161 -1.655971 2 6 0 -0.614378 1.609377 -1.648537 3 6 0 -2.938263 1.737708 -3.134967 4 6 0 -0.659289 0.740569 -2.901770 5 1 0 0.093217 1.042672 -3.627057 6 1 0 -0.428928 -0.262356 -2.536134 7 6 0 -2.062507 0.673016 -3.539182 8 1 0 -1.980411 0.453708 -4.600927 9 1 0 -2.650892 -0.118064 -3.062135 10 1 0 -3.876926 1.875457 -3.655638 11 1 0 0.280287 1.514359 -1.046773 12 6 0 -1.705394 3.562044 -3.544444 13 1 0 -1.679459 3.751882 -4.609308 14 6 0 -0.476660 3.395047 -3.008168 15 1 0 0.335298 3.134322 -3.670767 16 6 0 -2.456181 4.533998 -2.737548 17 8 0 -3.501476 5.134952 -3.010509 18 6 0 -0.332639 4.447483 -2.016432 19 8 0 0.714637 5.017138 -1.686978 20 6 0 -2.965777 1.890272 -1.700747 21 6 0 -1.805540 2.008245 -0.997971 22 1 0 -1.784850 2.231373 0.061071 23 1 0 -3.923103 1.740584 -1.217833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.503490 0.000000 3 C 3.784718 2.761591 0.000000 4 C 4.507978 1.525595 2.498478 0.000000 5 H 4.713057 2.176324 3.148825 1.087921 0.000000 6 H 5.433224 2.079809 3.264295 1.092069 1.779283 7 C 4.706643 2.558982 1.436631 1.542685 2.188953 8 H 5.398501 3.452279 2.171446 2.171356 2.365425 9 H 5.372181 3.021540 1.879303 2.174729 3.032586 10 H 4.314321 3.839723 1.082201 3.494205 4.056646 11 H 3.987414 1.082392 3.843111 2.218687 2.629705 12 C 2.353476 2.932181 2.239606 3.077025 3.096621 13 H 3.192940 3.806690 2.795562 3.608939 3.383344 14 C 2.368013 2.248595 2.970243 2.662880 2.498290 15 H 3.353728 2.704950 3.599141 2.703814 2.106066 16 C 1.430727 3.623753 2.865236 4.200701 4.413616 17 O 2.321200 4.756047 3.445861 5.234544 5.481670 18 C 1.437050 2.875685 3.922152 3.825145 3.790542 19 O 2.339680 3.657949 5.118107 4.653218 4.466145 20 C 3.354181 2.368693 1.442574 2.843266 3.713023 21 C 3.033690 1.414637 2.433723 2.558388 3.383741 22 H 3.231433 2.163248 3.433472 3.502544 4.306093 23 H 3.983491 3.339218 2.155301 3.806331 4.735215 6 7 8 9 10 6 H 0.000000 7 C 2.132981 0.000000 8 H 2.680153 1.087262 0.000000 9 H 2.287929 1.095252 1.773231 0.000000 10 H 4.208589 2.179803 2.551805 2.414443 0.000000 11 H 2.424437 3.522591 4.343702 3.913860 4.921279 12 C 4.155970 2.911020 3.294471 3.830115 2.751815 13 H 4.687856 3.281968 3.311887 4.279476 3.042912 14 C 3.688047 3.194737 3.667373 4.131846 3.780235 15 H 3.661810 3.438723 3.662431 4.457104 4.396339 16 C 5.211077 3.962925 4.510798 4.667435 3.151070 17 O 6.228685 4.717944 5.172727 5.321685 3.343869 18 C 4.739403 4.422421 5.034382 5.226089 4.675925 19 O 5.468259 5.478557 6.048081 6.291911 5.901545 20 C 3.430347 2.382740 3.383150 2.446619 2.156852 21 C 3.068654 2.882121 3.927908 3.081653 3.372161 22 H 3.847425 3.932861 4.993252 4.003037 4.279882 23 H 4.237799 3.160724 4.107971 2.911107 2.441971 11 12 13 14 15 11 H 0.000000 12 C 3.791346 0.000000 13 H 4.640988 1.081964 0.000000 14 C 2.820820 1.351025 2.034136 0.000000 15 H 3.084258 2.088859 2.306835 1.079950 0.000000 16 C 4.411938 1.469509 2.172207 2.299771 3.259194 17 O 5.591662 2.446433 2.790839 3.489525 4.377133 18 C 3.149465 2.236802 3.003463 1.453239 2.215256 19 O 3.587197 3.379946 3.984041 2.407470 2.761216 20 C 3.332555 2.789732 3.685096 3.188950 4.040512 21 C 2.144057 2.984769 4.012222 2.780294 3.604868 22 H 2.450758 3.844053 4.912789 3.533515 4.385996 23 H 4.212947 3.694465 4.536669 4.221436 5.108167 16 17 18 19 20 16 C 0.000000 17 O 1.236243 0.000000 18 C 2.244309 3.391508 0.000000 19 O 3.375087 4.420546 1.236865 0.000000 20 C 2.885123 3.539830 3.684074 4.829382 0.000000 21 C 3.135106 4.086906 3.025984 3.984904 1.361603 22 H 3.685789 4.562037 3.366909 4.130811 2.148242 23 H 3.502079 3.861760 4.566891 5.697766 1.082629 21 22 23 21 C 0.000000 22 H 1.082490 0.000000 23 H 2.145706 2.539409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.996207 0.219121 0.615504 2 6 0 -1.121058 -1.379960 0.608698 3 6 0 -1.566356 1.235112 -0.159089 4 6 0 -2.143180 -1.171209 -0.504464 5 1 0 -1.821852 -1.631703 -1.436272 6 1 0 -3.038756 -1.678178 -0.139033 7 6 0 -2.519647 0.310954 -0.707793 8 1 0 -2.860794 0.473323 -1.727300 9 1 0 -3.325453 0.588590 -0.019917 10 1 0 -1.651687 2.286682 -0.400085 11 1 0 -0.990347 -2.403305 0.936191 12 6 0 0.362928 0.528611 -1.050468 13 1 0 0.412479 0.823285 -2.090352 14 6 0 0.468512 -0.806783 -0.874851 15 1 0 0.257212 -1.447964 -1.717781 16 6 0 1.298736 1.209978 -0.145230 17 8 0 1.681882 2.385289 -0.157079 18 6 0 1.651770 -1.004539 -0.054669 19 8 0 2.421316 -1.972379 -0.085005 20 6 0 -1.232605 0.909460 1.206041 21 6 0 -0.837416 -0.350818 1.536929 22 1 0 -0.476304 -0.608856 2.524248 23 1 0 -1.469845 1.657055 1.952302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610352 0.8253960 0.6415350 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.5857354746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001447 -0.002285 0.004310 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.351530514914E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=3.88D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.37D-02 Max=4.45D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.89D-03 Max=1.56D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.92D-03 Max=4.72D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.01D-04 Max=4.97D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.23D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=2.70D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=5.70D-06 Max=6.51D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 58 RMS=1.17D-06 Max=1.98D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 17 RMS=3.42D-07 Max=4.77D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=6.45D-08 Max=4.94D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-08 Max=8.42D-08 NDo= 72 LinEq1: Iter= 12 NonCon= 0 RMS=1.44D-09 Max=9.57D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 105.72 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. Calling FoFJK, ICntrl= 100127 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 8 0.009719912 -0.003566898 -0.019859167 2 6 -0.018536552 0.013573396 -0.029897684 3 6 -0.002551075 0.049380033 0.045404623 4 6 -0.030860465 0.014709906 0.028380864 5 1 0.013206383 0.005300286 -0.012565489 6 1 0.007952206 -0.022969118 0.002754510 7 6 0.046060294 -0.006884225 0.000955970 8 1 0.001510667 0.001860834 -0.021211111 9 1 -0.003194321 -0.038008247 0.004307108 10 1 -0.008337473 0.007709048 -0.011398522 11 1 0.014849181 0.007571408 0.000527464 12 6 -0.072594802 -0.016702635 -0.035311304 13 1 -0.022041402 -0.014811734 -0.021413969 14 6 0.053535153 -0.027601826 0.026696188 15 1 0.019050887 -0.011253569 0.003397379 16 6 -0.030165496 0.036318242 -0.002746603 17 8 0.025292341 -0.014010244 0.025205195 18 6 0.035121497 0.031534973 0.032747402 19 8 -0.035775702 -0.006370212 0.010379398 20 6 -0.023061565 0.003157396 -0.037694252 21 6 0.035226099 -0.034654907 -0.007535677 22 1 -0.000237767 0.008092696 0.011148991 23 1 -0.014167999 0.017625396 0.007728688 ------------------------------------------------------------------- Cartesian Forces: Max 0.072594802 RMS 0.024214807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083128043 RMS 0.013489151 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.08205 0.00190 0.00302 0.00798 0.00929 Eigenvalues --- 0.01044 0.01136 0.01282 0.01651 0.01922 Eigenvalues --- 0.01994 0.02232 0.02436 0.02747 0.02776 Eigenvalues --- 0.03027 0.03451 0.03685 0.03907 0.04029 Eigenvalues --- 0.04143 0.04388 0.04484 0.04762 0.05242 Eigenvalues --- 0.05405 0.07027 0.07089 0.08001 0.08102 Eigenvalues --- 0.09007 0.10064 0.10773 0.11101 0.11435 Eigenvalues --- 0.13349 0.13833 0.16045 0.16760 0.24849 Eigenvalues --- 0.26721 0.31167 0.32169 0.35226 0.36397 Eigenvalues --- 0.36692 0.37753 0.38103 0.38478 0.38670 Eigenvalues --- 0.39029 0.39364 0.39564 0.41785 0.42869 Eigenvalues --- 0.43550 0.47955 0.51536 0.55827 0.64683 Eigenvalues --- 0.74691 1.07746 1.08784 Eigenvectors required to have negative eigenvalues: R9 R5 R10 R6 D47 1 0.61501 0.56059 -0.14098 -0.13670 -0.12801 R17 D13 D67 R23 D23 1 -0.11964 -0.11946 0.11748 0.11487 0.11037 RFO step: Lambda0=4.229324079D-03 Lambda=-7.49298954D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.04793081 RMS(Int)= 0.00208468 Iteration 2 RMS(Cart)= 0.00209165 RMS(Int)= 0.00055875 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00055874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70368 -0.00377 0.00000 -0.02390 -0.02382 2.67986 R2 2.71563 -0.01094 0.00000 -0.03300 -0.03323 2.68240 R3 2.88296 -0.00794 0.00000 -0.03628 -0.03650 2.84646 R4 2.04543 0.01190 0.00000 0.02262 0.02262 2.06805 R5 4.24923 -0.01983 0.00000 0.04943 0.04981 4.29904 R6 2.67328 -0.01063 0.00000 -0.04771 -0.04744 2.62584 R7 2.71484 0.05944 0.00000 0.06443 0.06454 2.77938 R8 2.04506 0.01370 0.00000 0.02150 0.02150 2.06656 R9 4.23224 -0.02670 0.00000 0.00141 0.00115 4.23339 R10 2.72607 -0.01965 0.00000 -0.06556 -0.06586 2.66021 R11 2.05587 0.01898 0.00000 0.03451 0.03451 2.09038 R12 2.06371 0.02369 0.00000 0.03976 0.03976 2.10347 R13 2.91525 0.00064 0.00000 -0.02024 -0.02063 2.89463 R14 2.05463 0.02045 0.00000 0.03155 0.03155 2.08618 R15 2.06973 0.03104 0.00000 0.04410 0.04410 2.11382 R16 2.04462 0.01795 0.00000 0.01736 0.01736 2.06197 R17 2.55307 0.08313 0.00000 0.06177 0.06206 2.61512 R18 2.77697 0.02371 0.00000 0.03148 0.03176 2.80873 R19 2.04081 0.01496 0.00000 0.01536 0.01536 2.05617 R20 2.74622 0.03806 0.00000 0.03908 0.03886 2.78508 R21 2.33616 -0.03376 0.00000 -0.02474 -0.02474 2.31142 R22 2.33734 -0.03046 0.00000 -0.02488 -0.02488 2.31245 R23 2.57306 0.02762 0.00000 0.05015 0.05034 2.62340 R24 2.04587 0.01354 0.00000 0.02054 0.02054 2.06641 R25 2.04561 0.01257 0.00000 0.02192 0.02192 2.06753 A1 1.79764 0.03342 0.00000 0.04359 0.04358 1.84123 A2 2.01645 0.00024 0.00000 0.00239 0.00186 2.01831 A3 1.52812 0.00435 0.00000 0.00205 0.00203 1.53015 A4 2.11013 -0.00001 0.00000 0.01285 0.01262 2.12275 A5 1.93398 -0.00908 0.00000 -0.04283 -0.04270 1.89128 A6 2.05450 0.00117 0.00000 0.01072 0.00974 2.06425 A7 1.67673 0.00168 0.00000 -0.01260 -0.01254 1.66419 A8 2.08025 0.00776 0.00000 0.00374 0.00170 2.08195 A9 1.78920 -0.00326 0.00000 -0.02080 -0.02059 1.76861 A10 1.94952 -0.00083 0.00000 0.03461 0.03442 1.98394 A11 1.86066 -0.00968 0.00000 -0.04296 -0.04271 1.81795 A12 2.03569 -0.00250 0.00000 0.00926 0.00869 2.04438 A13 1.67712 0.00672 0.00000 -0.00181 -0.00222 1.67490 A14 1.94889 -0.00749 0.00000 -0.01243 -0.01196 1.93693 A15 1.81497 0.00610 0.00000 0.02895 0.02876 1.84373 A16 1.97266 0.00631 0.00000 0.00141 0.00081 1.97347 A17 1.90956 -0.00075 0.00000 -0.01670 -0.01667 1.89289 A18 1.94535 0.00134 0.00000 -0.00161 -0.00163 1.94372 A19 1.86502 -0.00535 0.00000 0.00219 0.00223 1.86724 A20 1.98862 -0.00631 0.00000 -0.00147 -0.00140 1.98722 A21 2.06040 -0.00197 0.00000 -0.02981 -0.03000 2.03039 A22 1.65615 0.01527 0.00000 0.05742 0.05795 1.71411 A23 1.92158 0.00546 0.00000 0.01486 0.01493 1.93651 A24 1.91804 -0.00885 0.00000 -0.02652 -0.02718 1.89086 A25 1.89675 -0.00375 0.00000 -0.01293 -0.01255 1.88420 A26 1.91353 -0.01079 0.00000 -0.08573 -0.08476 1.82877 A27 1.90434 -0.00389 0.00000 -0.00006 -0.00058 1.90376 A28 1.72858 0.00895 0.00000 -0.00049 -0.00071 1.72788 A29 1.97203 0.01468 0.00000 0.07216 0.07180 2.04383 A30 2.02262 0.00451 0.00000 0.02835 0.02665 2.04928 A31 1.90547 -0.01511 0.00000 -0.02733 -0.02737 1.87810 A32 1.85716 -0.00675 0.00000 -0.01732 -0.01721 1.83995 A33 1.79806 -0.00961 0.00000 -0.06132 -0.06067 1.73739 A34 1.74014 0.00768 0.00000 -0.00702 -0.00690 1.73325 A35 2.06019 0.01102 0.00000 0.04711 0.04586 2.10605 A36 1.84575 -0.00604 0.00000 0.00991 0.00923 1.85498 A37 2.11651 0.00154 0.00000 0.00805 0.00580 2.12231 A38 1.89322 -0.00099 0.00000 0.00346 0.00343 1.89666 A39 2.10881 -0.01655 0.00000 -0.04655 -0.04764 2.06117 A40 2.25529 0.01960 0.00000 0.05555 0.05498 2.31027 A41 1.92036 -0.00939 0.00000 -0.01380 -0.01393 1.90643 A42 2.12776 -0.01899 0.00000 -0.05561 -0.05585 2.07191 A43 2.21333 0.02910 0.00000 0.07406 0.07408 2.28741 A44 2.10141 -0.00833 0.00000 -0.02622 -0.02697 2.07444 A45 2.03277 0.00792 0.00000 0.04381 0.04400 2.07677 A46 2.13559 0.00061 0.00000 -0.01385 -0.01348 2.12211 A47 2.04396 0.01242 0.00000 0.03049 0.03001 2.07397 A48 2.08512 -0.00421 0.00000 0.01004 0.00927 2.09439 A49 2.14017 -0.00693 0.00000 -0.02943 -0.03042 2.10975 D1 0.19862 -0.00001 0.00000 -0.01804 -0.01881 0.17981 D2 -2.72188 -0.01169 0.00000 -0.07906 -0.07696 -2.79883 D3 -0.32241 0.00186 0.00000 0.03769 0.03824 -0.28416 D4 2.61077 0.00918 0.00000 0.06992 0.06893 2.67971 D5 -1.15877 0.00143 0.00000 0.02594 0.02602 -1.13275 D6 0.89845 0.00040 0.00000 0.01689 0.01690 0.91535 D7 2.91442 0.00068 0.00000 0.03724 0.03732 2.95174 D8 0.79498 -0.00651 0.00000 -0.02057 -0.02042 0.77456 D9 2.85221 -0.00754 0.00000 -0.02961 -0.02955 2.82266 D10 -1.41501 -0.00727 0.00000 -0.00927 -0.00912 -1.42414 D11 2.46371 -0.00196 0.00000 -0.03383 -0.03369 2.43003 D12 -1.76225 -0.00299 0.00000 -0.04288 -0.04281 -1.80506 D13 0.25372 -0.00272 0.00000 -0.02253 -0.02239 0.23133 D14 1.28477 0.00082 0.00000 -0.00610 -0.00574 1.27902 D15 -0.89385 -0.00359 0.00000 -0.02001 -0.02024 -0.91409 D16 -3.08338 -0.00478 0.00000 -0.00299 -0.00314 -3.08652 D17 -2.96609 0.00154 0.00000 -0.00875 -0.00854 -2.97463 D18 1.13847 -0.00286 0.00000 -0.02266 -0.02304 1.11544 D19 -1.05106 -0.00406 0.00000 -0.00564 -0.00593 -1.05698 D20 -0.82399 0.00038 0.00000 -0.01905 -0.01846 -0.84246 D21 -3.00261 -0.00402 0.00000 -0.03296 -0.03296 -3.03557 D22 1.09105 -0.00522 0.00000 -0.01594 -0.01586 1.07519 D23 -0.28737 -0.00574 0.00000 -0.01085 -0.01123 -0.29860 D24 2.68037 0.00144 0.00000 0.05473 0.05549 2.73586 D25 -2.93799 -0.00896 0.00000 -0.06969 -0.07040 -3.00839 D26 0.02975 -0.00177 0.00000 -0.00412 -0.00368 0.02607 D27 1.29706 0.00035 0.00000 -0.01454 -0.01512 1.28194 D28 -2.01838 0.00754 0.00000 0.05103 0.05160 -1.96678 D29 2.95644 -0.00237 0.00000 -0.03747 -0.03709 2.91935 D30 0.66134 -0.00180 0.00000 -0.02721 -0.02726 0.63408 D31 -1.33164 -0.00622 0.00000 -0.03776 -0.03739 -1.36904 D32 0.90838 0.00813 0.00000 0.03036 0.03030 0.93868 D33 -1.38672 0.00870 0.00000 0.04062 0.04013 -1.34659 D34 2.90348 0.00428 0.00000 0.03008 0.02999 2.93347 D35 -0.86921 0.00233 0.00000 0.03108 0.03207 -0.83714 D36 3.11888 0.00290 0.00000 0.04134 0.04189 -3.12241 D37 1.12589 -0.00152 0.00000 0.03079 0.03176 1.15765 D38 1.31312 0.00606 0.00000 0.00954 0.00962 1.32274 D39 -0.85507 -0.00257 0.00000 -0.02396 -0.02380 -0.87888 D40 -2.84517 0.01143 0.00000 0.00656 0.00696 -2.83821 D41 -0.88566 0.00359 0.00000 0.03733 0.03703 -0.84863 D42 -3.05385 -0.00504 0.00000 0.00383 0.00360 -3.05025 D43 1.23924 0.00896 0.00000 0.03436 0.03437 1.27360 D44 -2.98276 0.00644 0.00000 0.04077 0.04054 -2.94222 D45 1.13224 -0.00219 0.00000 0.00727 0.00711 1.13935 D46 -0.85786 0.01181 0.00000 0.03780 0.03788 -0.81998 D47 0.90164 -0.01131 0.00000 -0.08230 -0.08146 0.82018 D48 -2.06877 -0.01269 0.00000 -0.10481 -0.10462 -2.17339 D49 -2.90513 -0.00240 0.00000 -0.01836 -0.01716 -2.92229 D50 0.40765 -0.00378 0.00000 -0.04086 -0.04032 0.36733 D51 -0.94982 -0.01053 0.00000 -0.06644 -0.06542 -1.01525 D52 2.36296 -0.01190 0.00000 -0.08894 -0.08859 2.27437 D53 0.33664 -0.00238 0.00000 -0.00877 -0.00832 0.32832 D54 2.69744 -0.00590 0.00000 -0.03888 -0.03856 2.65889 D55 -1.49705 -0.01267 0.00000 -0.06221 -0.06180 -1.55885 D56 -1.87523 0.00156 0.00000 0.00825 0.00849 -1.86674 D57 0.48557 -0.00196 0.00000 -0.02186 -0.02175 0.46383 D58 2.57426 -0.00873 0.00000 -0.04519 -0.04499 2.52927 D59 2.32250 0.00504 0.00000 0.02812 0.02826 2.35077 D60 -1.59988 0.00152 0.00000 -0.00199 -0.00197 -1.60185 D61 0.48881 -0.00525 0.00000 -0.02532 -0.02522 0.46359 D62 -0.22468 0.00660 0.00000 0.03119 0.03134 -0.19334 D63 1.78281 -0.00418 0.00000 -0.03221 -0.03326 1.74955 D64 -2.06432 0.00293 0.00000 0.04165 0.04197 -2.02235 D65 -2.35803 0.01327 0.00000 0.09211 0.09297 -2.26506 D66 -0.35054 0.00250 0.00000 0.02871 0.02836 -0.32217 D67 2.08551 0.00961 0.00000 0.10257 0.10359 2.18911 D68 1.64720 0.00802 0.00000 0.01773 0.01761 1.66481 D69 -2.62849 -0.00276 0.00000 -0.04567 -0.04700 -2.67548 D70 -0.19244 0.00435 0.00000 0.02819 0.02823 -0.16420 D71 1.98503 -0.00448 0.00000 -0.01145 -0.01177 1.97326 D72 -1.40210 0.00205 0.00000 0.03826 0.03883 -1.36327 D73 -2.25447 -0.00980 0.00000 -0.10174 -0.10228 -2.35675 D74 0.64159 -0.00327 0.00000 -0.05202 -0.05168 0.58991 D75 -0.00419 0.00076 0.00000 -0.00218 -0.00208 -0.00627 D76 2.89187 0.00729 0.00000 0.04753 0.04852 2.94039 D77 -1.59356 -0.00199 0.00000 -0.02680 -0.02687 -1.62044 D78 1.76922 -0.00223 0.00000 -0.04082 -0.04095 1.72826 D79 0.33052 -0.00820 0.00000 -0.04518 -0.04535 0.28518 D80 -2.58988 -0.00843 0.00000 -0.05920 -0.05943 -2.64931 D81 2.73847 0.00377 0.00000 0.05120 0.05077 2.78924 D82 -0.18194 0.00354 0.00000 0.03718 0.03669 -0.14525 D83 -0.29881 0.00503 0.00000 0.05654 0.05673 -0.24208 D84 3.02256 -0.00278 0.00000 -0.01578 -0.01494 3.00762 D85 2.66125 0.00714 0.00000 0.08604 0.08623 2.74748 D86 -0.30056 -0.00067 0.00000 0.01373 0.01456 -0.28600 Item Value Threshold Converged? Maximum Force 0.083128 0.000450 NO RMS Force 0.013489 0.000300 NO Maximum Displacement 0.278043 0.001800 NO RMS Displacement 0.047679 0.001200 NO Predicted change in Energy=-4.155542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.612598 4.970887 -1.692124 2 6 0 -0.620289 1.582422 -1.656438 3 6 0 -2.952467 1.736037 -3.112476 4 6 0 -0.656402 0.729145 -2.897204 5 1 0 0.106184 1.059410 -3.627293 6 1 0 -0.399665 -0.300414 -2.560896 7 6 0 -2.046683 0.657508 -3.536191 8 1 0 -1.972900 0.478663 -4.623066 9 1 0 -2.598927 -0.202636 -3.081863 10 1 0 -3.884597 1.898172 -3.660889 11 1 0 0.296968 1.516874 -1.063165 12 6 0 -1.722453 3.550656 -3.573763 13 1 0 -1.779315 3.657192 -4.658208 14 6 0 -0.463395 3.396229 -3.020588 15 1 0 0.379001 3.086897 -3.635891 16 6 0 -2.457002 4.545277 -2.748961 17 8 0 -3.508277 5.145591 -2.923740 18 6 0 -0.328193 4.450975 -2.000138 19 8 0 0.659552 5.031242 -1.569921 20 6 0 -2.985118 1.931845 -1.718818 21 6 0 -1.785549 1.997003 -1.023113 22 1 0 -1.764751 2.271254 0.035844 23 1 0 -3.946594 1.887718 -1.199822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.530956 0.000000 3 C 3.778479 2.753670 0.000000 4 C 4.512084 1.506282 2.516364 0.000000 5 H 4.690282 2.164619 3.174620 1.106184 0.000000 6 H 5.478375 2.100427 3.311823 1.113108 1.800613 7 C 4.711078 2.534470 1.470784 1.531770 2.191954 8 H 5.375902 3.442197 2.196002 2.185065 2.377272 9 H 5.446978 3.022131 1.970883 2.162342 3.034450 10 H 4.298790 3.843596 1.093578 3.517255 4.078111 11 H 3.996529 1.094363 3.847926 2.212042 2.611594 12 C 2.360020 2.960548 2.240215 3.091135 3.090806 13 H 3.248268 3.828660 2.730644 3.596600 3.371404 14 C 2.359033 2.274954 2.993353 2.676903 2.480571 15 H 3.360672 2.679601 3.632831 2.678938 2.045777 16 C 1.418121 3.653167 2.875666 4.222203 4.415049 17 O 2.267377 4.758435 3.459712 5.257270 5.500563 18 C 1.419463 2.903799 3.936369 3.842456 3.786691 19 O 2.276234 3.679652 5.126844 4.690570 4.507155 20 C 3.334712 2.391318 1.407724 2.873673 3.736251 21 C 3.053110 1.389535 2.407329 2.528765 3.352535 22 H 3.208901 2.155945 3.407205 3.494182 4.288070 23 H 3.898183 3.371351 2.160911 3.879273 4.796220 6 7 8 9 10 6 H 0.000000 7 C 2.140440 0.000000 8 H 2.708241 1.103959 0.000000 9 H 2.262238 1.118587 1.797605 0.000000 10 H 4.264800 2.220974 2.568147 2.530141 0.000000 11 H 2.455816 3.513840 4.347767 3.926585 4.937515 12 C 4.195999 2.911501 3.255902 3.885534 2.722712 13 H 4.686662 3.213801 3.184613 4.249106 2.919077 14 C 3.725661 3.205189 3.654960 4.185222 3.789299 15 H 3.638105 3.434503 3.648127 4.471692 4.426280 16 C 5.267706 3.987836 4.503773 4.761685 3.142738 17 O 6.281250 4.759647 5.198587 5.427288 3.351229 18 C 4.784899 4.438813 5.036276 5.289845 4.682190 19 O 5.525444 5.506312 6.080911 6.348002 5.902335 20 C 3.518046 2.409863 3.401614 2.561844 2.140522 21 C 3.092503 2.859720 3.911536 3.120648 3.372481 22 H 3.901282 3.929771 4.996214 4.066458 4.277707 23 H 4.384193 3.252953 4.195176 3.118952 2.461870 11 12 13 14 15 11 H 0.000000 12 C 3.810175 0.000000 13 H 4.670787 1.091148 0.000000 14 C 2.818090 1.383864 2.116967 0.000000 15 H 3.015065 2.152914 2.455340 1.088078 0.000000 16 C 4.426905 1.486315 2.212053 2.317016 3.310050 17 O 5.577564 2.481031 2.865837 3.512970 4.456042 18 C 3.142880 2.287101 3.130684 1.473800 2.244220 19 O 3.569181 3.446950 4.168165 2.457379 2.850863 20 C 3.372562 2.766892 3.615356 3.193448 4.040620 21 C 2.137524 2.987245 3.996271 2.774136 3.563671 22 H 2.455117 3.829873 4.894402 3.507260 4.329271 23 H 4.261927 3.653459 4.448435 4.209925 5.107174 16 17 18 19 20 16 C 0.000000 17 O 1.223153 0.000000 18 C 2.258640 3.383558 0.000000 19 O 3.367374 4.383686 1.223698 0.000000 20 C 2.858343 3.471843 3.672112 4.786653 0.000000 21 C 3.150095 4.061254 3.016694 3.934987 1.388242 22 H 3.661356 4.478932 3.310605 4.009147 2.164101 23 H 3.417796 3.711839 4.505954 5.588855 1.093499 21 22 23 21 C 0.000000 22 H 1.094092 0.000000 23 H 2.171010 2.536614 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.011275 0.192305 0.528266 2 6 0 -1.155331 -1.367535 0.612836 3 6 0 -1.557070 1.259604 -0.107888 4 6 0 -2.178417 -1.151595 -0.471393 5 1 0 -1.852655 -1.615406 -1.421342 6 1 0 -3.099041 -1.671312 -0.123033 7 6 0 -2.543824 0.323059 -0.666819 8 1 0 -2.868434 0.515212 -1.704331 9 1 0 -3.398285 0.566940 0.012633 10 1 0 -1.614126 2.318737 -0.374147 11 1 0 -0.999306 -2.407307 0.916416 12 6 0 0.328280 0.549080 -1.087262 13 1 0 0.264361 0.915643 -2.113005 14 6 0 0.440864 -0.819086 -0.912543 15 1 0 0.169294 -1.504930 -1.712406 16 6 0 1.316854 1.199983 -0.188275 17 8 0 1.726399 2.349759 -0.108316 18 6 0 1.642914 -1.032702 -0.086993 19 8 0 2.416973 -1.978367 -0.023850 20 6 0 -1.164670 0.948574 1.207775 21 6 0 -0.824821 -0.362271 1.513398 22 1 0 -0.397301 -0.619073 2.487214 23 1 0 -1.270362 1.709262 1.986186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2679754 0.8221107 0.6379668 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2286759204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.000717 -0.006369 0.005983 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.656140836787E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.19D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.43D-02 Max=3.63D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.90D-03 Max=1.29D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.67D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.94D-04 Max=3.44D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.17D-05 Max=1.07D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.92D-05 Max=3.23D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.90D-06 Max=5.05D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 52 RMS=9.44D-07 Max=1.20D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 13 RMS=1.99D-07 Max=2.92D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.57D-08 Max=2.94D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=7.39D-09 Max=6.51D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.43 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. Calling FoFJK, ICntrl= 100127 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 8 0.003124679 0.001382184 -0.007949682 2 6 -0.005200508 0.005098424 -0.015106044 3 6 -0.001535607 0.016169442 0.018159343 4 6 -0.016063664 0.004031971 0.014082034 5 1 0.005440182 0.000477258 -0.005522063 6 1 0.005012940 -0.008765328 -0.000364217 7 6 0.017335717 0.000172903 0.003737698 8 1 0.000579729 0.004303636 -0.008431479 9 1 0.001317292 -0.017404490 -0.002527615 10 1 -0.000648692 0.003126608 -0.008333548 11 1 0.007938429 0.006898953 -0.002879278 12 6 -0.020842474 -0.000676887 -0.012523499 13 1 -0.016507845 -0.015490253 -0.006694993 14 6 0.015365987 -0.002407237 0.004972627 15 1 0.008689153 -0.007049449 0.006471392 16 6 -0.005973486 0.013081998 -0.003151136 17 8 0.004285845 -0.005111660 0.010541279 18 6 0.010032191 0.006935639 0.010796985 19 8 -0.010179068 -0.002796350 0.008733128 20 6 -0.008090976 -0.000479691 -0.013187620 21 6 0.010992867 -0.024997097 0.002912386 22 1 -0.000188869 0.005874216 0.003504919 23 1 -0.004883821 0.017625210 0.002759382 ------------------------------------------------------------------- Cartesian Forces: Max 0.024997097 RMS 0.009547412 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029821707 RMS 0.005753632 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.06990 0.00157 0.00288 0.00873 0.00946 Eigenvalues --- 0.01030 0.01120 0.01267 0.01679 0.01862 Eigenvalues --- 0.01910 0.02240 0.02406 0.02693 0.02730 Eigenvalues --- 0.03045 0.03422 0.03509 0.03799 0.03845 Eigenvalues --- 0.03931 0.04293 0.04406 0.04579 0.05072 Eigenvalues --- 0.05162 0.07066 0.07115 0.07952 0.08181 Eigenvalues --- 0.08893 0.10294 0.10724 0.11324 0.11482 Eigenvalues --- 0.13478 0.13992 0.16190 0.16795 0.25223 Eigenvalues --- 0.30992 0.31773 0.32542 0.33646 0.33914 Eigenvalues --- 0.35077 0.36352 0.36555 0.36671 0.37063 Eigenvalues --- 0.37279 0.38171 0.38842 0.39585 0.40741 Eigenvalues --- 0.42283 0.46430 0.51019 0.53304 0.62551 Eigenvalues --- 0.69263 1.15103 1.16024 Eigenvectors required to have negative eigenvalues: R9 R5 R17 D47 R10 1 -0.62331 -0.55091 0.12707 0.12658 0.12597 D67 R23 R6 D13 D23 1 -0.12360 -0.12161 0.11905 0.11823 -0.11596 RFO step: Lambda0=5.513817877D-04 Lambda=-3.62074705D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.06392521 RMS(Int)= 0.00344189 Iteration 2 RMS(Cart)= 0.00352143 RMS(Int)= 0.00095940 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00095938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67986 -0.00117 0.00000 -0.01569 -0.01575 2.66411 R2 2.68240 -0.00331 0.00000 -0.01216 -0.01269 2.66971 R3 2.84646 -0.00280 0.00000 -0.02166 -0.02171 2.82475 R4 2.06805 0.00468 0.00000 0.01246 0.01246 2.08051 R5 4.29904 -0.00862 0.00000 -0.00651 -0.00627 4.29277 R6 2.62584 -0.00213 0.00000 -0.01399 -0.01348 2.61236 R7 2.77938 0.02229 0.00000 0.03454 0.03453 2.81391 R8 2.06656 0.00520 0.00000 0.01141 0.01141 2.07797 R9 4.23339 -0.01439 0.00000 -0.09280 -0.09316 4.14023 R10 2.66021 -0.00455 0.00000 -0.02474 -0.02493 2.63529 R11 2.09038 0.00754 0.00000 0.02325 0.02325 2.11364 R12 2.10347 0.00915 0.00000 0.02125 0.02125 2.12472 R13 2.89463 -0.00061 0.00000 -0.01606 -0.01625 2.87837 R14 2.08618 0.00764 0.00000 0.02025 0.02025 2.10643 R15 2.11382 0.01171 0.00000 0.02168 0.02168 2.13550 R16 2.06197 0.00600 0.00000 0.00452 0.00452 2.06649 R17 2.61512 0.02982 0.00000 0.03276 0.03285 2.64797 R18 2.80873 0.00888 0.00000 0.01704 0.01750 2.82623 R19 2.05617 0.00507 0.00000 0.00525 0.00525 2.06142 R20 2.78508 0.01377 0.00000 0.01749 0.01727 2.80235 R21 2.31142 -0.00770 0.00000 -0.00585 -0.00585 2.30558 R22 2.31245 -0.00647 0.00000 -0.00663 -0.00663 2.30583 R23 2.62340 0.01037 0.00000 0.02468 0.02510 2.64850 R24 2.06641 0.00489 0.00000 0.00950 0.00950 2.07591 R25 2.06753 0.00486 0.00000 0.01140 0.01140 2.07894 A1 1.84123 0.01272 0.00000 0.02896 0.02848 1.86970 A2 2.01831 0.00018 0.00000 0.00337 0.00303 2.02134 A3 1.53015 0.00181 0.00000 0.01560 0.01569 1.54583 A4 2.12275 0.00070 0.00000 0.00925 0.00908 2.13182 A5 1.89128 -0.00517 0.00000 -0.05969 -0.05956 1.83172 A6 2.06425 0.00048 0.00000 0.01013 0.00888 2.07312 A7 1.66419 0.00012 0.00000 -0.01012 -0.01018 1.65401 A8 2.08195 0.00181 0.00000 -0.01508 -0.01771 2.06423 A9 1.76861 -0.00137 0.00000 -0.00299 -0.00291 1.76570 A10 1.98394 0.00165 0.00000 0.03713 0.03683 2.02078 A11 1.81795 -0.00547 0.00000 -0.06469 -0.06445 1.75350 A12 2.04438 -0.00012 0.00000 0.03053 0.02935 2.07374 A13 1.67490 0.00163 0.00000 -0.01340 -0.01402 1.66089 A14 1.93693 -0.00297 0.00000 -0.00845 -0.00825 1.92868 A15 1.84373 0.00370 0.00000 0.03263 0.03213 1.87586 A16 1.97347 0.00214 0.00000 -0.00198 -0.00234 1.97113 A17 1.89289 -0.00137 0.00000 -0.02611 -0.02590 1.86700 A18 1.94372 -0.00026 0.00000 -0.01376 -0.01374 1.92998 A19 1.86724 -0.00110 0.00000 0.02005 0.01965 1.88689 A20 1.98722 -0.00233 0.00000 -0.00271 -0.00277 1.98445 A21 2.03039 -0.00256 0.00000 -0.04220 -0.04253 1.98786 A22 1.71411 0.00859 0.00000 0.06900 0.06944 1.78355 A23 1.93651 0.00241 0.00000 0.00617 0.00569 1.94220 A24 1.89086 -0.00385 0.00000 -0.01021 -0.01130 1.87955 A25 1.88420 -0.00200 0.00000 -0.01253 -0.01172 1.87248 A26 1.82877 -0.00851 0.00000 -0.13583 -0.13385 1.69492 A27 1.90376 -0.00079 0.00000 0.01235 0.01171 1.91547 A28 1.72788 0.00306 0.00000 0.00455 0.00468 1.73256 A29 2.04383 0.00844 0.00000 0.09096 0.08953 2.13336 A30 2.04928 0.00244 0.00000 0.02429 0.01959 2.06887 A31 1.87810 -0.00587 0.00000 -0.01763 -0.01812 1.85997 A32 1.83995 -0.00261 0.00000 -0.01357 -0.01382 1.82613 A33 1.73739 -0.00649 0.00000 -0.09118 -0.08991 1.64748 A34 1.73325 0.00224 0.00000 -0.00505 -0.00488 1.72837 A35 2.10605 0.00557 0.00000 0.05959 0.05727 2.16332 A36 1.85498 -0.00108 0.00000 0.01556 0.01472 1.86970 A37 2.12231 0.00024 0.00000 0.00014 -0.00400 2.11831 A38 1.89666 -0.00024 0.00000 0.00496 0.00472 1.90138 A39 2.06117 -0.00717 0.00000 -0.02559 -0.02700 2.03417 A40 2.31027 0.00844 0.00000 0.03343 0.03224 2.34251 A41 1.90643 -0.00426 0.00000 -0.00922 -0.00987 1.89656 A42 2.07191 -0.00818 0.00000 -0.03701 -0.03739 2.03452 A43 2.28741 0.01291 0.00000 0.05427 0.05424 2.34165 A44 2.07444 -0.00434 0.00000 -0.01946 -0.02066 2.05378 A45 2.07677 0.00495 0.00000 0.03662 0.03602 2.11279 A46 2.12211 -0.00027 0.00000 -0.00723 -0.00787 2.11424 A47 2.07397 0.00471 0.00000 0.01517 0.01376 2.08774 A48 2.09439 -0.00076 0.00000 0.01002 0.00764 2.10202 A49 2.10975 -0.00328 0.00000 -0.01400 -0.01638 2.09337 D1 0.17981 -0.00096 0.00000 -0.03347 -0.03436 0.14545 D2 -2.79883 -0.00745 0.00000 -0.10580 -0.10421 -2.90304 D3 -0.28416 0.00275 0.00000 0.06439 0.06484 -0.21932 D4 2.67971 0.00670 0.00000 0.11154 0.10978 2.78948 D5 -1.13275 0.00190 0.00000 0.04625 0.04619 -1.08656 D6 0.91535 0.00088 0.00000 0.02971 0.02949 0.94484 D7 2.95174 0.00296 0.00000 0.07303 0.07271 3.02445 D8 0.77456 -0.00296 0.00000 -0.01225 -0.01217 0.76239 D9 2.82266 -0.00397 0.00000 -0.02879 -0.02888 2.79378 D10 -1.42414 -0.00189 0.00000 0.01454 0.01435 -1.40979 D11 2.43003 -0.00170 0.00000 -0.01444 -0.01424 2.41579 D12 -1.80506 -0.00272 0.00000 -0.03098 -0.03094 -1.83600 D13 0.23133 -0.00063 0.00000 0.01234 0.01228 0.24361 D14 1.27902 -0.00056 0.00000 -0.02541 -0.02478 1.25424 D15 -0.91409 -0.00272 0.00000 -0.04432 -0.04462 -0.95871 D16 -3.08652 -0.00164 0.00000 -0.01422 -0.01445 -3.10097 D17 -2.97463 -0.00035 0.00000 -0.02346 -0.02326 -2.99789 D18 1.11544 -0.00251 0.00000 -0.04236 -0.04309 1.07235 D19 -1.05698 -0.00144 0.00000 -0.01226 -0.01292 -1.06991 D20 -0.84246 -0.00142 0.00000 -0.03593 -0.03505 -0.87750 D21 -3.03557 -0.00358 0.00000 -0.05483 -0.05488 -3.09045 D22 1.07519 -0.00250 0.00000 -0.02473 -0.02472 1.05047 D23 -0.29860 -0.00372 0.00000 -0.05757 -0.05848 -0.35709 D24 2.73586 0.00313 0.00000 0.05922 0.05942 2.79528 D25 -3.00839 -0.00734 0.00000 -0.11823 -0.11929 -3.12768 D26 0.02607 -0.00049 0.00000 -0.00144 -0.00139 0.02468 D27 1.28194 -0.00145 0.00000 -0.04451 -0.04540 1.23655 D28 -1.96678 0.00540 0.00000 0.07228 0.07250 -1.89428 D29 2.91935 -0.00340 0.00000 -0.06694 -0.06588 2.85347 D30 0.63408 -0.00203 0.00000 -0.03062 -0.03040 0.60368 D31 -1.36904 -0.00393 0.00000 -0.04168 -0.04056 -1.40960 D32 0.93868 0.00347 0.00000 0.02210 0.02201 0.96068 D33 -1.34659 0.00485 0.00000 0.05842 0.05749 -1.28910 D34 2.93347 0.00294 0.00000 0.04736 0.04732 2.98080 D35 -0.83714 0.00181 0.00000 0.02773 0.02853 -0.80861 D36 -3.12241 0.00319 0.00000 0.06406 0.06401 -3.05840 D37 1.15765 0.00128 0.00000 0.05300 0.05384 1.21150 D38 1.32274 0.00245 0.00000 0.00028 0.00027 1.32301 D39 -0.87888 -0.00198 0.00000 -0.03225 -0.03239 -0.91127 D40 -2.83821 0.00340 0.00000 -0.01866 -0.01811 -2.85632 D41 -0.84863 0.00331 0.00000 0.04528 0.04526 -0.80337 D42 -3.05025 -0.00112 0.00000 0.01275 0.01259 -3.03766 D43 1.27360 0.00426 0.00000 0.02634 0.02687 1.30048 D44 -2.94222 0.00432 0.00000 0.03468 0.03420 -2.90802 D45 1.13935 -0.00011 0.00000 0.00214 0.00153 1.14088 D46 -0.81998 0.00527 0.00000 0.01573 0.01581 -0.80417 D47 0.82018 -0.00685 0.00000 -0.08412 -0.08365 0.73653 D48 -2.17339 -0.00939 0.00000 -0.15752 -0.15857 -2.33196 D49 -2.92229 -0.00106 0.00000 -0.00876 -0.00624 -2.92853 D50 0.36733 -0.00360 0.00000 -0.08215 -0.08116 0.28617 D51 -1.01525 -0.00649 0.00000 -0.08275 -0.08163 -1.09687 D52 2.27437 -0.00903 0.00000 -0.15614 -0.15655 2.11782 D53 0.32832 -0.00113 0.00000 -0.01215 -0.01162 0.31670 D54 2.65889 -0.00470 0.00000 -0.06979 -0.06941 2.58948 D55 -1.55885 -0.00809 0.00000 -0.08773 -0.08727 -1.64613 D56 -1.86674 0.00138 0.00000 0.01186 0.01197 -1.85477 D57 0.46383 -0.00218 0.00000 -0.04578 -0.04582 0.41801 D58 2.52927 -0.00557 0.00000 -0.06372 -0.06368 2.46559 D59 2.35077 0.00385 0.00000 0.03893 0.03915 2.38991 D60 -1.60185 0.00029 0.00000 -0.01871 -0.01864 -1.62049 D61 0.46359 -0.00310 0.00000 -0.03665 -0.03651 0.42709 D62 -0.19334 0.00356 0.00000 0.03815 0.03830 -0.15503 D63 1.74955 -0.00373 0.00000 -0.05693 -0.05918 1.69037 D64 -2.02235 0.00245 0.00000 0.04317 0.04370 -1.97865 D65 -2.26506 0.00963 0.00000 0.14523 0.14742 -2.11765 D66 -0.32217 0.00234 0.00000 0.05016 0.04993 -0.27224 D67 2.18911 0.00853 0.00000 0.15025 0.15281 2.34192 D68 1.66481 0.00405 0.00000 0.04070 0.04032 1.70513 D69 -2.67548 -0.00324 0.00000 -0.05438 -0.05716 -2.73265 D70 -0.16420 0.00295 0.00000 0.04571 0.04572 -0.11849 D71 1.97326 -0.00158 0.00000 0.00287 0.00230 1.97556 D72 -1.36327 0.00393 0.00000 0.08100 0.08094 -1.28233 D73 -2.35675 -0.00886 0.00000 -0.14655 -0.14642 -2.50317 D74 0.58991 -0.00335 0.00000 -0.06841 -0.06778 0.52213 D75 -0.00627 -0.00017 0.00000 -0.00707 -0.00675 -0.01302 D76 2.94039 0.00535 0.00000 0.07107 0.07189 3.01227 D77 -1.62044 -0.00274 0.00000 -0.05961 -0.05904 -1.67948 D78 1.72826 -0.00406 0.00000 -0.10056 -0.10031 1.62795 D79 0.28518 -0.00503 0.00000 -0.07179 -0.07176 0.21342 D80 -2.64931 -0.00635 0.00000 -0.11275 -0.11303 -2.76233 D81 2.78924 0.00359 0.00000 0.05594 0.05483 2.84407 D82 -0.14525 0.00227 0.00000 0.01498 0.01356 -0.13168 D83 -0.24208 0.00526 0.00000 0.09347 0.09331 -0.14877 D84 3.00762 -0.00182 0.00000 -0.02593 -0.02552 2.98210 D85 2.74748 0.00831 0.00000 0.17267 0.17217 2.91965 D86 -0.28600 0.00123 0.00000 0.05327 0.05334 -0.23266 Item Value Threshold Converged? Maximum Force 0.029822 0.000450 NO RMS Force 0.005754 0.000300 NO Maximum Displacement 0.445121 0.001800 NO RMS Displacement 0.063889 0.001200 NO Predicted change in Energy=-2.594342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.628431 4.982657 -1.731551 2 6 0 -0.610661 1.563886 -1.673324 3 6 0 -2.944293 1.749469 -3.094449 4 6 0 -0.653973 0.711450 -2.900467 5 1 0 0.105063 1.058050 -3.645281 6 1 0 -0.363877 -0.331709 -2.597433 7 6 0 -2.037886 0.652888 -3.534026 8 1 0 -1.971598 0.538208 -4.640804 9 1 0 -2.561005 -0.264636 -3.132119 10 1 0 -3.845913 1.950572 -3.690933 11 1 0 0.336390 1.548534 -1.112106 12 6 0 -1.742176 3.514934 -3.582459 13 1 0 -1.904905 3.494895 -4.663637 14 6 0 -0.466487 3.390380 -3.016252 15 1 0 0.407692 3.026880 -3.558146 16 6 0 -2.472076 4.535747 -2.768868 17 8 0 -3.546902 5.102278 -2.879935 18 6 0 -0.347649 4.437511 -1.972941 19 8 0 0.592919 4.991498 -1.427691 20 6 0 -2.977428 1.995644 -1.722215 21 6 0 -1.759151 1.985062 -1.029419 22 1 0 -1.719959 2.320482 0.017593 23 1 0 -3.931167 2.123266 -1.192262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.567526 0.000000 3 C 3.747331 2.738590 0.000000 4 C 4.534219 1.494792 2.522038 0.000000 5 H 4.697862 2.157950 3.174909 1.118488 0.000000 6 H 5.530943 2.123243 3.352145 1.124351 1.802587 7 C 4.707810 2.515771 1.489057 1.523168 2.183750 8 H 5.323030 3.422003 2.191917 2.189731 2.360895 9 H 5.510478 3.045557 2.050597 2.154803 3.020058 10 H 4.236738 3.832379 1.099615 3.514077 4.050789 11 H 4.004677 1.100956 3.838351 2.209018 2.590572 12 C 2.364955 2.954947 2.190914 3.083638 3.074495 13 H 3.299546 3.787590 2.566942 3.524368 3.318921 14 C 2.352853 2.271634 2.972915 2.687978 2.482360 15 H 3.362635 2.594214 3.616986 2.630758 1.993858 16 C 1.409785 3.673832 2.844703 4.236515 4.416347 17 O 2.239112 4.753697 3.413280 5.258215 5.502580 18 C 1.412748 2.901149 3.902039 3.851970 3.797687 19 O 2.242054 3.641080 5.079439 4.694957 4.541775 20 C 3.277518 2.406324 1.394534 2.904458 3.752202 21 C 3.081502 1.382402 2.392575 2.518795 3.343259 22 H 3.186700 2.159208 3.392618 3.498626 4.282650 23 H 3.710733 3.401483 2.175307 3.956158 4.841812 6 7 8 9 10 6 H 0.000000 7 C 2.156141 0.000000 8 H 2.741695 1.114676 0.000000 9 H 2.262247 1.130059 1.807785 0.000000 10 H 4.304547 2.231046 2.531814 2.621146 0.000000 11 H 2.496373 3.507857 4.335813 3.970256 4.929872 12 C 4.203171 2.877690 3.167591 3.893384 2.623873 13 H 4.613770 3.061162 2.957528 4.112188 2.664320 14 C 3.746983 3.198632 3.611013 4.214211 3.734805 15 H 3.577486 3.408411 3.609246 4.452947 4.389673 16 C 5.307167 3.981279 4.442402 4.814928 3.069326 17 O 6.303941 4.743631 5.139356 5.462541 3.268085 18 C 4.809960 4.429138 4.995926 5.324737 4.623226 19 O 5.533560 5.493753 6.060746 6.362331 5.837185 20 C 3.607385 2.443030 3.413792 2.696312 2.152242 21 C 3.126161 2.850516 3.896232 3.182052 3.382221 22 H 3.963765 3.936489 4.994045 4.160634 4.290650 23 H 4.552688 3.351177 4.271388 3.367857 2.506082 11 12 13 14 15 11 H 0.000000 12 C 3.780186 0.000000 13 H 4.628726 1.093540 0.000000 14 C 2.768173 1.401245 2.189486 0.000000 15 H 2.858968 2.204704 2.605620 1.090857 0.000000 16 C 4.422192 1.495574 2.234995 2.322811 3.345549 17 O 5.552861 2.504044 2.908853 3.526774 4.517306 18 C 3.091138 2.320863 3.248603 1.482938 2.252397 19 O 3.466902 3.503703 4.353193 2.491876 2.903941 20 C 3.399048 2.700852 3.471314 3.150341 3.986618 21 C 2.142122 2.976376 3.938069 2.755614 3.489277 22 H 2.469958 3.793097 4.829842 3.452548 4.220403 23 H 4.306829 3.527246 4.247064 4.115401 5.023904 16 17 18 19 20 16 C 0.000000 17 O 1.220059 0.000000 18 C 2.270758 3.391132 0.000000 19 O 3.376486 4.388553 1.220191 0.000000 20 C 2.793382 3.363895 3.597405 4.670039 0.000000 21 C 3.168586 4.041967 2.982798 3.837905 1.401527 22 H 3.638330 4.412684 3.213608 3.817405 2.171102 23 H 3.230278 3.445346 4.336680 5.361859 1.098524 21 22 23 21 C 0.000000 22 H 1.100126 0.000000 23 H 2.182491 2.528257 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.039141 0.160832 0.425551 2 6 0 -1.181112 -1.365985 0.586927 3 6 0 -1.507005 1.280885 -0.035770 4 6 0 -2.227773 -1.100761 -0.446785 5 1 0 -1.927189 -1.540177 -1.430441 6 1 0 -3.164536 -1.631484 -0.122789 7 6 0 -2.550780 0.380044 -0.598186 8 1 0 -2.842325 0.625468 -1.645693 9 1 0 -3.441115 0.606345 0.059937 10 1 0 -1.514247 2.338367 -0.337155 11 1 0 -0.992775 -2.425916 0.817536 12 6 0 0.276747 0.577137 -1.095523 13 1 0 0.055911 1.045967 -2.058466 14 6 0 0.396710 -0.811395 -0.950353 15 1 0 0.049610 -1.533548 -1.690613 16 6 0 1.329742 1.189241 -0.227610 17 8 0 1.742336 2.325630 -0.063507 18 6 0 1.611588 -1.062166 -0.137771 19 8 0 2.353839 -2.019512 0.008575 20 6 0 -1.038110 0.947160 1.234463 21 6 0 -0.791784 -0.406253 1.502554 22 1 0 -0.282142 -0.697820 2.432893 23 1 0 -0.933063 1.709748 2.018160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703214 0.8339847 0.6415053 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1235227019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.008084 -0.010713 0.009724 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.325529575410E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.24D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.39D-02 Max=2.96D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.63D-03 Max=1.12D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.34D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.47D-04 Max=3.51D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.92D-05 Max=9.90D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.70D-05 Max=3.37D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=4.45D-06 Max=7.05D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=9.16D-07 Max=1.23D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=2.02D-07 Max=1.87D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=4.05D-08 Max=3.86D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.99 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. Calling FoFJK, ICntrl= 100127 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 8 0.000521492 0.003220896 -0.002555793 2 6 0.000795035 0.002642135 -0.005241169 3 6 -0.001560186 0.001075205 0.004350783 4 6 -0.005295267 -0.000700447 0.004581059 5 1 0.001578705 -0.001881236 -0.001280192 6 1 0.001397387 -0.001108977 -0.000413854 7 6 0.002250042 0.000904692 0.002991348 8 1 0.000686151 0.003935468 -0.001583830 9 1 0.001389983 -0.004501084 -0.004098022 10 1 0.001386964 0.000292039 -0.003684227 11 1 0.003030757 0.004641079 -0.003588014 12 6 0.000354164 0.006750472 -0.002169010 13 1 -0.008051599 -0.011110160 0.000442679 14 6 0.000224385 0.003961807 -0.002057667 15 1 0.002698186 -0.002484370 0.004629655 16 6 0.000633674 0.003220778 -0.002844811 17 8 -0.001691459 -0.002251271 0.003123086 18 6 0.000026311 0.000059794 0.000105673 19 8 -0.000946096 -0.003427517 0.005830277 20 6 0.000202871 -0.004514626 -0.000778450 21 6 -0.000181737 -0.014183925 0.005155328 22 1 -0.000001509 0.002337623 0.000058051 23 1 0.000551747 0.013121626 -0.000972902 ------------------------------------------------------------------- Cartesian Forces: Max 0.014183925 RMS 0.003940555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006540589 RMS 0.002104478 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.06102 0.00146 0.00293 0.00855 0.00911 Eigenvalues --- 0.01069 0.01116 0.01263 0.01729 0.01812 Eigenvalues --- 0.02008 0.02263 0.02518 0.02724 0.02901 Eigenvalues --- 0.03261 0.03493 0.03600 0.03713 0.03770 Eigenvalues --- 0.03857 0.04208 0.04358 0.04671 0.05104 Eigenvalues --- 0.05336 0.07064 0.07222 0.07857 0.08361 Eigenvalues --- 0.08875 0.10521 0.10826 0.11429 0.11678 Eigenvalues --- 0.13431 0.14363 0.16469 0.17023 0.25319 Eigenvalues --- 0.30495 0.31518 0.32171 0.32765 0.33269 Eigenvalues --- 0.34782 0.35342 0.35552 0.35754 0.36399 Eigenvalues --- 0.37050 0.37898 0.38439 0.39448 0.40403 Eigenvalues --- 0.40862 0.44172 0.49611 0.55139 0.61823 Eigenvalues --- 0.67602 1.17464 1.18375 Eigenvectors required to have negative eigenvalues: R9 R5 D67 R17 D47 1 0.61435 0.53769 0.13725 -0.13280 -0.12999 R23 R10 D13 D23 D35 1 0.12253 -0.12116 -0.11902 0.11801 0.11622 RFO step: Lambda0=2.556018899D-05 Lambda=-1.64799415D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06140246 RMS(Int)= 0.00286640 Iteration 2 RMS(Cart)= 0.00305770 RMS(Int)= 0.00062910 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00062902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66411 0.00020 0.00000 -0.00510 -0.00499 2.65911 R2 2.66971 0.00032 0.00000 -0.00180 -0.00202 2.66768 R3 2.82475 -0.00011 0.00000 -0.00536 -0.00533 2.81942 R4 2.08051 0.00071 0.00000 0.00193 0.00193 2.08244 R5 4.29277 -0.00203 0.00000 -0.07691 -0.07716 4.21561 R6 2.61236 0.00031 0.00000 0.01000 0.00985 2.62221 R7 2.81391 0.00344 0.00000 0.00502 0.00519 2.81910 R8 2.07797 0.00091 0.00000 0.00281 0.00281 2.08078 R9 4.14023 -0.00467 0.00000 -0.09901 -0.09912 4.04111 R10 2.63529 0.00061 0.00000 0.00320 0.00366 2.63895 R11 2.11364 0.00134 0.00000 0.00761 0.00761 2.12125 R12 2.12472 0.00128 0.00000 0.00179 0.00179 2.12651 R13 2.87837 -0.00013 0.00000 -0.00408 -0.00381 2.87456 R14 2.10643 0.00121 0.00000 0.00724 0.00724 2.11367 R15 2.13550 0.00155 0.00000 -0.00155 -0.00155 2.13396 R16 2.06649 0.00096 0.00000 0.00005 0.00005 2.06654 R17 2.64797 0.00443 0.00000 0.01055 0.01007 2.65804 R18 2.82623 0.00152 0.00000 0.00068 0.00097 2.82720 R19 2.06142 0.00069 0.00000 -0.00004 -0.00004 2.06138 R20 2.80235 0.00197 0.00000 0.00212 0.00188 2.80422 R21 2.30558 0.00016 0.00000 0.00094 0.00094 2.30652 R22 2.30583 0.00032 0.00000 0.00053 0.00053 2.30636 R23 2.64850 0.00133 0.00000 -0.00508 -0.00477 2.64373 R24 2.07591 0.00058 0.00000 0.00131 0.00131 2.07722 R25 2.07894 0.00077 0.00000 0.00151 0.00151 2.08044 A1 1.86970 0.00202 0.00000 0.01014 0.00942 1.87912 A2 2.02134 0.00009 0.00000 0.00279 0.00341 2.02474 A3 1.54583 0.00076 0.00000 0.02981 0.02980 1.57564 A4 2.13182 0.00035 0.00000 -0.00424 -0.00504 2.12678 A5 1.83172 -0.00244 0.00000 -0.06051 -0.06045 1.77127 A6 2.07312 0.00018 0.00000 0.00696 0.00698 2.08011 A7 1.65401 -0.00007 0.00000 0.01312 0.01324 1.66725 A8 2.06423 -0.00061 0.00000 -0.01968 -0.02062 2.04361 A9 1.76570 0.00009 0.00000 0.00045 0.00006 1.76576 A10 2.02078 0.00124 0.00000 0.02037 0.02035 2.04113 A11 1.75350 -0.00254 0.00000 -0.04870 -0.04876 1.70474 A12 2.07374 0.00093 0.00000 0.02725 0.02664 2.10037 A13 1.66089 -0.00042 0.00000 -0.00235 -0.00225 1.65863 A14 1.92868 -0.00056 0.00000 -0.00456 -0.00449 1.92420 A15 1.87586 0.00136 0.00000 0.01771 0.01756 1.89342 A16 1.97113 0.00026 0.00000 -0.00072 -0.00115 1.96998 A17 1.86700 -0.00097 0.00000 -0.01725 -0.01715 1.84984 A18 1.92998 -0.00059 0.00000 -0.01329 -0.01315 1.91683 A19 1.88689 0.00053 0.00000 0.01871 0.01855 1.90544 A20 1.98445 -0.00058 0.00000 -0.00554 -0.00605 1.97840 A21 1.98786 -0.00155 0.00000 -0.03141 -0.03170 1.95616 A22 1.78355 0.00320 0.00000 0.04744 0.04752 1.83107 A23 1.94220 0.00042 0.00000 -0.00719 -0.00775 1.93446 A24 1.87955 -0.00055 0.00000 0.00940 0.00896 1.88851 A25 1.87248 -0.00069 0.00000 -0.00535 -0.00486 1.86762 A26 1.69492 -0.00480 0.00000 -0.10058 -0.09912 1.59580 A27 1.91547 0.00008 0.00000 0.00471 0.00429 1.91976 A28 1.73256 0.00058 0.00000 0.00918 0.00935 1.74191 A29 2.13336 0.00341 0.00000 0.05425 0.05254 2.18590 A30 2.06887 0.00050 0.00000 0.01224 0.00989 2.07876 A31 1.85997 -0.00088 0.00000 -0.00263 -0.00314 1.85683 A32 1.82613 -0.00044 0.00000 0.00386 0.00314 1.82927 A33 1.64748 -0.00341 0.00000 -0.07535 -0.07479 1.57269 A34 1.72837 0.00000 0.00000 0.00489 0.00543 1.73380 A35 2.16332 0.00217 0.00000 0.03973 0.03897 2.20229 A36 1.86970 0.00034 0.00000 0.00605 0.00547 1.87517 A37 2.11831 -0.00032 0.00000 -0.00682 -0.00838 2.10993 A38 1.90138 -0.00002 0.00000 0.00358 0.00306 1.90444 A39 2.03417 -0.00099 0.00000 -0.00264 -0.00320 2.03097 A40 2.34251 0.00130 0.00000 0.00483 0.00428 2.34679 A41 1.89656 -0.00082 0.00000 0.00267 0.00138 1.89794 A42 2.03452 -0.00133 0.00000 -0.00803 -0.00815 2.02638 A43 2.34165 0.00236 0.00000 0.01310 0.01304 2.35469 A44 2.05378 -0.00100 0.00000 -0.00316 -0.00430 2.04948 A45 2.11279 0.00149 0.00000 0.00850 0.00624 2.11903 A46 2.11424 -0.00030 0.00000 0.00196 -0.00027 2.11397 A47 2.08774 0.00058 0.00000 -0.00486 -0.00650 2.08123 A48 2.10202 0.00011 0.00000 0.00123 -0.00060 2.10143 A49 2.09337 -0.00073 0.00000 0.00259 0.00066 2.09404 D1 0.14545 -0.00126 0.00000 -0.04509 -0.04528 0.10016 D2 -2.90304 -0.00391 0.00000 -0.09771 -0.09761 -3.00065 D3 -0.21932 0.00237 0.00000 0.07632 0.07647 -0.14285 D4 2.78948 0.00398 0.00000 0.12633 0.12588 2.91536 D5 -1.08656 0.00166 0.00000 0.06185 0.06174 -1.02482 D6 0.94484 0.00097 0.00000 0.04895 0.04881 0.99365 D7 3.02445 0.00268 0.00000 0.08339 0.08319 3.10764 D8 0.76239 -0.00068 0.00000 0.00939 0.00944 0.77183 D9 2.79378 -0.00136 0.00000 -0.00352 -0.00348 2.79030 D10 -1.40979 0.00034 0.00000 0.03093 0.03089 -1.37890 D11 2.41579 -0.00027 0.00000 0.04350 0.04349 2.45928 D12 -1.83600 -0.00095 0.00000 0.03060 0.03057 -1.80543 D13 0.24361 0.00075 0.00000 0.06505 0.06494 0.30856 D14 1.25424 -0.00086 0.00000 -0.04305 -0.04266 1.21158 D15 -0.95871 -0.00176 0.00000 -0.05795 -0.05800 -1.01671 D16 -3.10097 -0.00061 0.00000 -0.03391 -0.03410 -3.13506 D17 -2.99789 -0.00080 0.00000 -0.03796 -0.03787 -3.03576 D18 1.07235 -0.00170 0.00000 -0.05286 -0.05321 1.01914 D19 -1.06991 -0.00056 0.00000 -0.02882 -0.02931 -1.09922 D20 -0.87750 -0.00127 0.00000 -0.04157 -0.04116 -0.91867 D21 -3.09045 -0.00217 0.00000 -0.05647 -0.05651 3.13623 D22 1.05047 -0.00103 0.00000 -0.03242 -0.03260 1.01787 D23 -0.35709 -0.00261 0.00000 -0.10165 -0.10180 -0.45888 D24 2.79528 0.00197 0.00000 0.00980 0.00959 2.80487 D25 -3.12768 -0.00457 0.00000 -0.11960 -0.11979 3.03572 D26 0.02468 0.00001 0.00000 -0.00815 -0.00840 0.01628 D27 1.23655 -0.00172 0.00000 -0.05847 -0.05873 1.17781 D28 -1.89428 0.00286 0.00000 0.05298 0.05266 -1.84162 D29 2.85347 -0.00235 0.00000 -0.04388 -0.04334 2.81013 D30 0.60368 -0.00098 0.00000 0.00048 0.00056 0.60424 D31 -1.40960 -0.00137 0.00000 -0.00721 -0.00661 -1.41621 D32 0.96068 0.00088 0.00000 0.02189 0.02193 0.98262 D33 -1.28910 0.00224 0.00000 0.06625 0.06583 -1.22327 D34 2.98080 0.00186 0.00000 0.05857 0.05866 3.03946 D35 -0.80861 0.00094 0.00000 0.01827 0.01836 -0.79026 D36 -3.05840 0.00231 0.00000 0.06263 0.06226 -2.99614 D37 1.21150 0.00192 0.00000 0.05495 0.05509 1.26658 D38 1.32301 0.00006 0.00000 -0.04101 -0.04044 1.28258 D39 -0.91127 -0.00123 0.00000 -0.04980 -0.04996 -0.96123 D40 -2.85632 -0.00054 0.00000 -0.05251 -0.05211 -2.90843 D41 -0.80337 0.00157 0.00000 -0.00311 -0.00268 -0.80605 D42 -3.03766 0.00027 0.00000 -0.01190 -0.01220 -3.04986 D43 1.30048 0.00097 0.00000 -0.01461 -0.01435 1.28613 D44 -2.90802 0.00126 0.00000 -0.02037 -0.01987 -2.92789 D45 1.14088 -0.00004 0.00000 -0.02916 -0.02939 1.11149 D46 -0.80417 0.00065 0.00000 -0.03186 -0.03154 -0.83571 D47 0.73653 -0.00288 0.00000 -0.05197 -0.05222 0.68431 D48 -2.33196 -0.00582 0.00000 -0.16454 -0.16522 -2.49718 D49 -2.92853 -0.00005 0.00000 -0.00415 -0.00322 -2.93175 D50 0.28617 -0.00299 0.00000 -0.11672 -0.11621 0.16995 D51 -1.09687 -0.00305 0.00000 -0.05580 -0.05569 -1.15256 D52 2.11782 -0.00599 0.00000 -0.16837 -0.16868 1.94914 D53 0.31670 -0.00047 0.00000 -0.02842 -0.02832 0.28838 D54 2.58948 -0.00278 0.00000 -0.08389 -0.08377 2.50570 D55 -1.64613 -0.00371 0.00000 -0.08873 -0.08864 -1.73477 D56 -1.85477 0.00054 0.00000 -0.01164 -0.01166 -1.86643 D57 0.41801 -0.00177 0.00000 -0.06711 -0.06712 0.35089 D58 2.46559 -0.00270 0.00000 -0.07195 -0.07198 2.39361 D59 2.38991 0.00173 0.00000 0.00556 0.00560 2.39552 D60 -1.62049 -0.00058 0.00000 -0.04991 -0.04985 -1.67034 D61 0.42709 -0.00151 0.00000 -0.05474 -0.05472 0.37237 D62 -0.15503 0.00136 0.00000 0.04746 0.04785 -0.10719 D63 1.69037 -0.00238 0.00000 -0.02849 -0.02969 1.66068 D64 -1.97865 0.00141 0.00000 0.03847 0.03868 -1.93997 D65 -2.11765 0.00555 0.00000 0.14399 0.14580 -1.97185 D66 -0.27224 0.00181 0.00000 0.06803 0.06826 -0.20398 D67 2.34192 0.00560 0.00000 0.13499 0.13663 2.47855 D68 1.70513 0.00165 0.00000 0.05868 0.05886 1.76399 D69 -2.73265 -0.00209 0.00000 -0.01727 -0.01867 -2.75132 D70 -0.11849 0.00170 0.00000 0.04969 0.04969 -0.06879 D71 1.97556 -0.00018 0.00000 0.00382 0.00333 1.97890 D72 -1.28233 0.00294 0.00000 0.06895 0.06843 -1.21390 D73 -2.50317 -0.00532 0.00000 -0.10538 -0.10476 -2.60793 D74 0.52213 -0.00221 0.00000 -0.04026 -0.03967 0.48246 D75 -0.01302 -0.00022 0.00000 -0.00414 -0.00409 -0.01711 D76 3.01227 0.00289 0.00000 0.06098 0.06101 3.07328 D77 -1.67948 -0.00237 0.00000 -0.08795 -0.08722 -1.76670 D78 1.62795 -0.00389 0.00000 -0.14782 -0.14726 1.48070 D79 0.21342 -0.00275 0.00000 -0.08030 -0.08023 0.13319 D80 -2.76233 -0.00427 0.00000 -0.14016 -0.14026 -2.90260 D81 2.84407 0.00183 0.00000 0.00147 0.00082 2.84489 D82 -0.13168 0.00031 0.00000 -0.05839 -0.05921 -0.19090 D83 -0.14877 0.00352 0.00000 0.09496 0.09471 -0.05407 D84 2.98210 -0.00103 0.00000 -0.01593 -0.01621 2.96590 D85 2.91965 0.00654 0.00000 0.20792 0.20765 3.12729 D86 -0.23266 0.00199 0.00000 0.09703 0.09673 -0.13593 Item Value Threshold Converged? Maximum Force 0.006541 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.385758 0.001800 NO RMS Displacement 0.061589 0.001200 NO Predicted change in Energy=-1.220497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.663392 5.016395 -1.785304 2 6 0 -0.587828 1.566474 -1.699591 3 6 0 -2.929532 1.766349 -3.071083 4 6 0 -0.655937 0.697064 -2.910155 5 1 0 0.095498 1.033774 -3.673054 6 1 0 -0.353940 -0.346644 -2.617286 7 6 0 -2.042883 0.659426 -3.533746 8 1 0 -1.976391 0.612319 -4.649278 9 1 0 -2.557194 -0.286493 -3.193296 10 1 0 -3.807226 1.999379 -3.693796 11 1 0 0.386671 1.605030 -1.186540 12 6 0 -1.754732 3.478878 -3.581097 13 1 0 -1.972152 3.345476 -4.644496 14 6 0 -0.480124 3.379724 -2.994586 15 1 0 0.419493 2.988273 -3.471425 16 6 0 -2.491666 4.530963 -2.814074 17 8 0 -3.587376 5.057792 -2.921915 18 6 0 -0.392457 4.422330 -1.942285 19 8 0 0.514032 4.912900 -1.288703 20 6 0 -2.946192 2.033008 -1.700410 21 6 0 -1.729013 1.958996 -1.014691 22 1 0 -1.659609 2.319136 0.023342 23 1 0 -3.871521 2.327400 -1.185257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.614712 0.000000 3 C 3.717410 2.721125 0.000000 4 C 4.575683 1.491971 2.517638 0.000000 5 H 4.745373 2.155286 3.170149 1.122516 0.000000 6 H 5.582924 2.134686 3.362193 1.125300 1.795047 7 C 4.710015 2.510785 1.491805 1.521151 2.175365 8 H 5.262718 3.396935 2.175077 2.185252 2.328811 9 H 5.558952 3.089182 2.089912 2.159244 3.001674 10 H 4.164223 3.811665 1.101100 3.498677 4.020458 11 H 4.024760 1.101979 3.817687 2.209589 2.567853 12 C 2.365835 2.925580 2.138463 3.065289 3.067628 13 H 3.326001 3.708593 2.426077 3.428475 3.250053 14 C 2.353971 2.230804 2.934013 2.689740 2.509012 15 H 3.360758 2.485076 3.587387 2.592530 1.991406 16 C 1.407142 3.695249 2.810849 4.251813 4.434140 17 O 2.235019 4.762423 3.359853 5.254467 5.506405 18 C 1.411678 2.872801 3.842548 3.857953 3.836140 19 O 2.235732 3.547041 4.993576 4.665963 4.572519 20 C 3.248597 2.404066 1.396470 2.914360 3.760541 21 C 3.153703 1.387612 2.388956 2.517290 3.354366 22 H 3.247526 2.164189 3.390243 3.499126 4.289044 23 H 3.530805 3.409720 2.181389 3.996655 4.857967 6 7 8 9 10 6 H 0.000000 7 C 2.169010 0.000000 8 H 2.771452 1.118504 0.000000 9 H 2.278099 1.129241 1.806953 0.000000 10 H 4.311367 2.221260 2.487737 2.652978 0.000000 11 H 2.530725 3.508030 4.308142 4.033767 4.902104 12 C 4.186378 2.834533 3.067132 3.869413 2.532657 13 H 4.512198 2.907513 2.733164 3.954675 2.466436 14 C 3.747544 3.183226 3.554623 4.218395 3.669313 15 H 3.528374 3.389795 3.573899 4.434199 4.346553 16 C 5.329132 3.963349 4.357666 4.832804 2.985554 17 O 6.305223 4.701640 5.034013 5.449432 3.161966 18 C 4.816660 4.406370 4.934859 5.331429 4.538627 19 O 5.493752 5.447024 5.999222 6.331951 5.739892 20 C 3.636368 2.462481 3.413897 2.785698 2.171658 21 C 3.126517 2.851848 3.883936 3.236422 3.390901 22 H 3.972917 3.943908 4.984672 4.235768 4.304838 23 H 4.644846 3.411957 4.304934 3.548537 2.530711 11 12 13 14 15 11 H 0.000000 12 C 3.718981 0.000000 13 H 4.533284 1.093566 0.000000 14 C 2.677668 1.406574 2.224752 0.000000 15 H 2.671169 2.231586 2.687686 1.090835 0.000000 16 C 4.415289 1.496088 2.241812 2.324702 3.359591 17 O 5.543117 2.507205 2.916893 3.532168 4.543113 18 C 3.019168 2.330579 3.310135 1.483930 2.248121 19 O 3.311898 3.529700 4.460861 2.499803 2.911598 20 C 3.399294 2.654637 3.367338 3.093545 3.921334 21 C 2.151963 2.982808 3.893190 2.738280 3.422139 22 H 2.482141 3.787615 4.789548 3.409387 4.121142 23 H 4.319030 3.398050 4.075587 3.985301 4.906742 16 17 18 19 20 16 C 0.000000 17 O 1.220557 0.000000 18 C 2.275631 3.401617 0.000000 19 O 3.392175 4.417004 1.220472 0.000000 20 C 2.772476 3.324532 3.505556 4.520667 0.000000 21 C 3.230238 4.085775 2.952089 3.719124 1.399004 22 H 3.692618 4.459940 3.145281 3.629571 2.169905 23 H 3.068018 3.248347 4.131067 5.092012 1.099220 21 22 23 21 C 0.000000 22 H 1.100923 0.000000 23 H 2.180632 2.520583 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.081318 0.120877 0.336444 2 6 0 -1.207015 -1.370209 0.508698 3 6 0 -1.431795 1.303788 0.057329 4 6 0 -2.280065 -1.008856 -0.462881 5 1 0 -2.028096 -1.401606 -1.483812 6 1 0 -3.229291 -1.529553 -0.156051 7 6 0 -2.532797 0.489447 -0.534386 8 1 0 -2.771931 0.803074 -1.581049 9 1 0 -3.439514 0.724753 0.096234 10 1 0 -1.380184 2.364364 -0.234108 11 1 0 -1.004265 -2.446965 0.626368 12 6 0 0.247106 0.614759 -1.073847 13 1 0 -0.088974 1.163055 -1.958329 14 6 0 0.350521 -0.784671 -0.977140 15 1 0 -0.049989 -1.510527 -1.686115 16 6 0 1.359661 1.178361 -0.247498 17 8 0 1.774386 2.304794 -0.026339 18 6 0 1.566910 -1.086886 -0.182714 19 8 0 2.232961 -2.088026 0.026204 20 6 0 -0.928181 0.885861 1.290958 21 6 0 -0.786846 -0.490746 1.496356 22 1 0 -0.244012 -0.862373 2.379110 23 1 0 -0.618056 1.609537 2.058030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688296 0.8491519 0.6468602 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3186258599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.016828 -0.007955 0.014501 Ang= -2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.446451766133E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.19D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.27D-02 Max=2.41D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=8.26D-03 Max=9.27D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.02D-03 Max=3.18D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.58D-04 Max=3.86D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.87D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.55D-05 Max=3.04D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=3.99D-06 Max=7.65D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=9.24D-07 Max=1.31D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=1.88D-07 Max=1.94D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.94D-08 Max=4.00D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=6.13D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.02 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. Calling FoFJK, ICntrl= 100127 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 8 0.000524911 0.002521601 -0.001644606 2 6 0.001633124 0.002438246 -0.002592986 3 6 -0.000689980 -0.000060402 0.001721536 4 6 -0.001497336 -0.000870722 0.001285944 5 1 0.000910131 -0.001792679 -0.000112794 6 1 -0.000671593 -0.000046254 0.000674461 7 6 0.000097110 0.000446901 0.000941191 8 1 0.000702247 0.002417061 -0.000238392 9 1 0.000458586 -0.001156412 -0.002526217 10 1 -0.000410801 -0.000695577 -0.000166823 11 1 0.001189714 0.002171869 -0.002180241 12 6 0.000509359 0.004353587 -0.001687191 13 1 -0.001703997 -0.004977128 0.000517592 14 6 -0.000745345 -0.000283966 0.001090829 15 1 0.001146882 0.000837384 0.000866847 16 6 -0.000047871 0.001032675 -0.001432192 17 8 -0.000683890 -0.001129398 0.001042111 18 6 -0.000574901 0.001146455 -0.001263159 19 8 -0.000674959 -0.002991948 0.003197181 20 6 -0.000104487 -0.004324682 0.000938172 21 6 -0.000530651 -0.005732461 0.002569576 22 1 -0.000201274 -0.000066984 0.000191926 23 1 0.001365021 0.006762837 -0.001192767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006762837 RMS 0.001928341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003286048 RMS 0.000882605 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.06568 0.00146 0.00341 0.00844 0.00851 Eigenvalues --- 0.01078 0.01125 0.01258 0.01755 0.01818 Eigenvalues --- 0.02246 0.02364 0.02531 0.02979 0.03144 Eigenvalues --- 0.03382 0.03498 0.03725 0.03753 0.03835 Eigenvalues --- 0.04080 0.04349 0.04654 0.04829 0.05214 Eigenvalues --- 0.05728 0.07051 0.07366 0.07780 0.08426 Eigenvalues --- 0.08863 0.10645 0.10999 0.11344 0.11828 Eigenvalues --- 0.13390 0.14541 0.16649 0.17258 0.25315 Eigenvalues --- 0.30654 0.31484 0.31823 0.32378 0.33395 Eigenvalues --- 0.34741 0.35193 0.35401 0.35589 0.36288 Eigenvalues --- 0.37248 0.37980 0.38711 0.39500 0.40270 Eigenvalues --- 0.40552 0.44190 0.49564 0.54165 0.61120 Eigenvalues --- 0.67349 1.17446 1.18345 Eigenvectors required to have negative eigenvalues: R9 R5 D67 R17 R10 1 -0.60451 -0.53364 -0.14222 0.14201 0.12863 D47 R23 R6 D73 D69 1 0.12625 -0.12624 0.11984 0.11952 0.11936 RFO step: Lambda0=1.688770093D-05 Lambda=-6.68049157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05722442 RMS(Int)= 0.00195970 Iteration 2 RMS(Cart)= 0.00234542 RMS(Int)= 0.00040984 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00040982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65911 0.00025 0.00000 0.00029 0.00061 2.65972 R2 2.66768 0.00044 0.00000 -0.00264 -0.00251 2.66518 R3 2.81942 0.00010 0.00000 -0.00156 -0.00141 2.81801 R4 2.08244 0.00011 0.00000 0.00045 0.00045 2.08289 R5 4.21561 -0.00051 0.00000 -0.06663 -0.06666 4.14895 R6 2.62221 0.00058 0.00000 0.00719 0.00686 2.62906 R7 2.81910 0.00045 0.00000 -0.00104 -0.00082 2.81829 R8 2.08078 0.00027 0.00000 0.00161 0.00161 2.08239 R9 4.04111 -0.00034 0.00000 -0.00834 -0.00851 4.03260 R10 2.63895 0.00029 0.00000 -0.00079 -0.00060 2.63835 R11 2.12125 0.00015 0.00000 0.00173 0.00173 2.12298 R12 2.12651 0.00004 0.00000 -0.00018 -0.00018 2.12633 R13 2.87456 0.00009 0.00000 0.00109 0.00158 2.87613 R14 2.11367 0.00018 0.00000 0.00339 0.00339 2.11705 R15 2.13396 0.00000 0.00000 -0.00311 -0.00311 2.13085 R16 2.06654 0.00044 0.00000 0.00029 0.00029 2.06683 R17 2.65804 0.00095 0.00000 0.00383 0.00323 2.66127 R18 2.82720 0.00028 0.00000 -0.00585 -0.00579 2.82141 R19 2.06138 0.00027 0.00000 0.00168 0.00168 2.06306 R20 2.80422 0.00032 0.00000 0.00360 0.00337 2.80759 R21 2.30652 0.00003 0.00000 0.00025 0.00025 2.30677 R22 2.30636 0.00001 0.00000 0.00020 0.00020 2.30656 R23 2.64373 0.00024 0.00000 -0.00351 -0.00367 2.64007 R24 2.07722 0.00010 0.00000 0.00122 0.00122 2.07844 R25 2.08044 0.00015 0.00000 0.00004 0.00004 2.08049 A1 1.87912 0.00021 0.00000 0.00466 0.00401 1.88313 A2 2.02474 0.00011 0.00000 0.00191 0.00264 2.02738 A3 1.57564 0.00048 0.00000 0.02760 0.02722 1.60286 A4 2.12678 -0.00014 0.00000 -0.01022 -0.01102 2.11576 A5 1.77127 -0.00101 0.00000 -0.03921 -0.03896 1.73231 A6 2.08011 0.00012 0.00000 0.00578 0.00585 2.08595 A7 1.66725 0.00022 0.00000 0.01705 0.01737 1.68462 A8 2.04361 -0.00027 0.00000 -0.00952 -0.00964 2.03397 A9 1.76576 -0.00012 0.00000 -0.03463 -0.03549 1.73027 A10 2.04113 0.00033 0.00000 0.01747 0.01756 2.05869 A11 1.70474 -0.00069 0.00000 -0.00801 -0.00800 1.69674 A12 2.10037 0.00032 0.00000 0.00434 0.00401 2.10439 A13 1.65863 0.00002 0.00000 0.01610 0.01659 1.67522 A14 1.92420 -0.00009 0.00000 -0.00467 -0.00445 1.91975 A15 1.89342 0.00033 0.00000 0.00039 0.00067 1.89409 A16 1.96998 -0.00004 0.00000 0.00396 0.00308 1.97306 A17 1.84984 -0.00029 0.00000 -0.00132 -0.00146 1.84839 A18 1.91683 -0.00015 0.00000 -0.00179 -0.00160 1.91523 A19 1.90544 0.00024 0.00000 0.00323 0.00356 1.90901 A20 1.97840 0.00004 0.00000 0.00082 -0.00028 1.97812 A21 1.95616 -0.00057 0.00000 -0.01817 -0.01786 1.93829 A22 1.83107 0.00080 0.00000 0.02216 0.02232 1.85339 A23 1.93446 -0.00011 0.00000 -0.00768 -0.00764 1.92682 A24 1.88851 0.00002 0.00000 0.00735 0.00755 1.89607 A25 1.86762 -0.00013 0.00000 -0.00185 -0.00184 1.86578 A26 1.59580 -0.00131 0.00000 -0.03418 -0.03348 1.56232 A27 1.91976 -0.00018 0.00000 -0.01042 -0.01138 1.90838 A28 1.74191 0.00007 0.00000 -0.00563 -0.00506 1.73685 A29 2.18590 0.00075 0.00000 0.01249 0.01158 2.19747 A30 2.07876 0.00016 0.00000 0.01483 0.01436 2.09311 A31 1.85683 0.00000 0.00000 0.00443 0.00422 1.86105 A32 1.82927 0.00010 0.00000 0.01730 0.01628 1.84556 A33 1.57269 -0.00114 0.00000 -0.02931 -0.02915 1.54353 A34 1.73380 -0.00002 0.00000 0.00948 0.01036 1.74417 A35 2.20229 0.00064 0.00000 0.00886 0.00898 2.21127 A36 1.87517 -0.00005 0.00000 -0.00181 -0.00215 1.87302 A37 2.10993 -0.00006 0.00000 -0.00444 -0.00422 2.10571 A38 1.90444 0.00002 0.00000 0.00047 -0.00021 1.90422 A39 2.03097 -0.00002 0.00000 -0.00076 -0.00063 2.03034 A40 2.34679 0.00005 0.00000 0.00158 0.00171 2.34850 A41 1.89794 0.00004 0.00000 0.00432 0.00296 1.90090 A42 2.02638 -0.00005 0.00000 0.00073 0.00086 2.02724 A43 2.35469 0.00008 0.00000 -0.00070 -0.00060 2.35409 A44 2.04948 -0.00017 0.00000 0.00425 0.00340 2.05288 A45 2.11903 0.00023 0.00000 -0.00328 -0.00464 2.11439 A46 2.11397 -0.00013 0.00000 -0.00415 -0.00553 2.10845 A47 2.08123 -0.00002 0.00000 -0.00797 -0.00849 2.07275 A48 2.10143 0.00002 0.00000 0.00064 0.00042 2.10184 A49 2.09404 -0.00019 0.00000 0.00236 0.00211 2.09614 D1 0.10016 -0.00082 0.00000 -0.04892 -0.04917 0.05099 D2 -3.00065 -0.00169 0.00000 -0.07558 -0.07593 -3.07658 D3 -0.14285 0.00132 0.00000 0.07492 0.07525 -0.06761 D4 2.91536 0.00205 0.00000 0.11821 0.11870 3.03406 D5 -1.02482 0.00098 0.00000 0.06935 0.06928 -0.95554 D6 0.99365 0.00077 0.00000 0.06543 0.06549 1.05914 D7 3.10764 0.00128 0.00000 0.07233 0.07248 -3.10307 D8 0.77183 0.00010 0.00000 0.03956 0.03969 0.81152 D9 2.79030 -0.00011 0.00000 0.03564 0.03591 2.82621 D10 -1.37890 0.00040 0.00000 0.04254 0.04289 -1.33601 D11 2.45928 0.00065 0.00000 0.07616 0.07597 2.53525 D12 -1.80543 0.00044 0.00000 0.07224 0.07218 -1.73325 D13 0.30856 0.00095 0.00000 0.07914 0.07916 0.38772 D14 1.21158 -0.00065 0.00000 -0.05701 -0.05731 1.15428 D15 -1.01671 -0.00097 0.00000 -0.06009 -0.06018 -1.07689 D16 -3.13506 -0.00068 0.00000 -0.05086 -0.05123 3.09689 D17 -3.03576 -0.00054 0.00000 -0.05292 -0.05318 -3.08893 D18 1.01914 -0.00085 0.00000 -0.05600 -0.05605 0.96309 D19 -1.09922 -0.00057 0.00000 -0.04677 -0.04710 -1.14631 D20 -0.91867 -0.00058 0.00000 -0.05109 -0.05139 -0.97006 D21 3.13623 -0.00090 0.00000 -0.05417 -0.05426 3.08196 D22 1.01787 -0.00062 0.00000 -0.04494 -0.04531 0.97256 D23 -0.45888 -0.00152 0.00000 -0.07610 -0.07590 -0.53478 D24 2.80487 0.00022 0.00000 -0.02959 -0.02934 2.77553 D25 3.03572 -0.00186 0.00000 -0.06822 -0.06824 2.96747 D26 0.01628 -0.00011 0.00000 -0.02171 -0.02168 -0.00540 D27 1.17781 -0.00084 0.00000 -0.03407 -0.03456 1.14325 D28 -1.84162 0.00091 0.00000 0.01244 0.01201 -1.82962 D29 2.81013 -0.00051 0.00000 0.02227 0.02223 2.83236 D30 0.60424 0.00008 0.00000 0.04725 0.04732 0.65157 D31 -1.41621 0.00005 0.00000 0.04555 0.04564 -1.37058 D32 0.98262 0.00046 0.00000 0.05499 0.05454 1.03716 D33 -1.22327 0.00105 0.00000 0.07997 0.07963 -1.14364 D34 3.03946 0.00102 0.00000 0.07827 0.07795 3.11740 D35 -0.79026 0.00040 0.00000 0.05030 0.05028 -0.73998 D36 -2.99614 0.00099 0.00000 0.07528 0.07537 -2.92077 D37 1.26658 0.00096 0.00000 0.07358 0.07369 1.34027 D38 1.28258 -0.00062 0.00000 -0.08509 -0.08449 1.19808 D39 -0.96123 -0.00076 0.00000 -0.07904 -0.07842 -1.03965 D40 -2.90843 -0.00073 0.00000 -0.07795 -0.07714 -2.98557 D41 -0.80605 -0.00009 0.00000 -0.06337 -0.06334 -0.86940 D42 -3.04986 -0.00023 0.00000 -0.05731 -0.05728 -3.10713 D43 1.28613 -0.00020 0.00000 -0.05622 -0.05599 1.23014 D44 -2.92789 -0.00030 0.00000 -0.06975 -0.06945 -2.99734 D45 1.11149 -0.00043 0.00000 -0.06369 -0.06338 1.04811 D46 -0.83571 -0.00040 0.00000 -0.06260 -0.06210 -0.89780 D47 0.68431 -0.00099 0.00000 -0.04277 -0.04296 0.64135 D48 -2.49718 -0.00280 0.00000 -0.13285 -0.13312 -2.63029 D49 -2.93175 -0.00022 0.00000 -0.01743 -0.01728 -2.94903 D50 0.16995 -0.00202 0.00000 -0.10750 -0.10744 0.06252 D51 -1.15256 -0.00095 0.00000 -0.01600 -0.01553 -1.16809 D52 1.94914 -0.00275 0.00000 -0.10608 -0.10569 1.84346 D53 0.28838 -0.00049 0.00000 -0.06540 -0.06552 0.22285 D54 2.50570 -0.00132 0.00000 -0.09569 -0.09588 2.40982 D55 -1.73477 -0.00152 0.00000 -0.09788 -0.09795 -1.83272 D56 -1.86643 -0.00023 0.00000 -0.06082 -0.06075 -1.92718 D57 0.35089 -0.00106 0.00000 -0.09111 -0.09111 0.25979 D58 2.39361 -0.00126 0.00000 -0.09330 -0.09318 2.30043 D59 2.39552 0.00007 0.00000 -0.06007 -0.06012 2.33539 D60 -1.67034 -0.00076 0.00000 -0.09035 -0.09048 -1.76082 D61 0.37237 -0.00096 0.00000 -0.09255 -0.09255 0.27982 D62 -0.10719 0.00081 0.00000 0.06757 0.06791 -0.03928 D63 1.66068 -0.00033 0.00000 0.04677 0.04651 1.70719 D64 -1.93997 0.00080 0.00000 0.05086 0.05067 -1.88931 D65 -1.97185 0.00230 0.00000 0.11551 0.11625 -1.85560 D66 -0.20398 0.00116 0.00000 0.09471 0.09484 -0.10914 D67 2.47855 0.00229 0.00000 0.09880 0.09901 2.57756 D68 1.76399 0.00081 0.00000 0.05884 0.05932 1.82332 D69 -2.75132 -0.00033 0.00000 0.03803 0.03792 -2.71341 D70 -0.06879 0.00081 0.00000 0.04213 0.04208 -0.02672 D71 1.97890 -0.00018 0.00000 -0.00917 -0.00999 1.96890 D72 -1.21390 0.00090 0.00000 0.02422 0.02358 -1.19032 D73 -2.60793 -0.00163 0.00000 -0.04883 -0.04889 -2.65682 D74 0.48246 -0.00055 0.00000 -0.01544 -0.01532 0.46714 D75 -0.01711 -0.00001 0.00000 0.00303 0.00310 -0.01401 D76 3.07328 0.00107 0.00000 0.03642 0.03667 3.10995 D77 -1.76670 -0.00145 0.00000 -0.09600 -0.09524 -1.86194 D78 1.48070 -0.00237 0.00000 -0.15112 -0.15046 1.33024 D79 0.13319 -0.00136 0.00000 -0.07406 -0.07410 0.05909 D80 -2.90260 -0.00228 0.00000 -0.12918 -0.12931 -3.03191 D81 2.84489 -0.00008 0.00000 -0.06607 -0.06611 2.77878 D82 -0.19090 -0.00099 0.00000 -0.12119 -0.12133 -0.31222 D83 -0.05407 0.00150 0.00000 0.05764 0.05767 0.00360 D84 2.96590 -0.00023 0.00000 0.01122 0.01114 2.97704 D85 3.12729 0.00329 0.00000 0.14742 0.14749 -3.00841 D86 -0.13593 0.00156 0.00000 0.10100 0.10096 -0.03497 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.244548 0.001800 NO RMS Displacement 0.057440 0.001200 NO Predicted change in Energy=-4.869928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.700298 5.061415 -1.860079 2 6 0 -0.561021 1.570529 -1.721882 3 6 0 -2.931706 1.773596 -3.026975 4 6 0 -0.663503 0.686189 -2.918207 5 1 0 0.095864 0.991527 -3.687772 6 1 0 -0.389019 -0.361437 -2.612886 7 6 0 -2.052725 0.683413 -3.539891 8 1 0 -1.980511 0.716767 -4.657360 9 1 0 -2.564891 -0.285125 -3.273251 10 1 0 -3.819275 2.016691 -3.633130 11 1 0 0.434058 1.640398 -1.253029 12 6 0 -1.749918 3.457225 -3.594921 13 1 0 -1.962492 3.240256 -4.645617 14 6 0 -0.489220 3.373317 -2.972937 15 1 0 0.432946 2.992670 -3.416305 16 6 0 -2.503171 4.536523 -2.890047 17 8 0 -3.606507 5.040558 -3.026714 18 6 0 -0.447054 4.416975 -1.916366 19 8 0 0.410890 4.841932 -1.159293 20 6 0 -2.913500 2.038724 -1.656347 21 6 0 -1.689487 1.929713 -0.991745 22 1 0 -1.593274 2.276749 0.048635 23 1 0 -3.799660 2.439342 -1.142608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.674689 0.000000 3 C 3.699698 2.713790 0.000000 4 C 4.619219 1.491225 2.517743 0.000000 5 H 4.809434 2.152084 3.196008 1.123432 0.000000 6 H 5.629698 2.134470 3.345908 1.125204 1.794715 7 C 4.702434 2.513426 1.491372 1.521984 2.175600 8 H 5.174870 3.370593 2.163289 2.181766 2.308014 9 H 5.597327 3.140970 2.105597 2.164436 2.980148 10 H 4.111462 3.803702 1.101951 3.498606 4.047500 11 H 4.077664 1.102219 3.806967 2.210875 2.542318 12 C 2.363381 2.912280 2.133962 3.052356 3.081428 13 H 3.338352 3.646963 2.389659 3.345829 3.195478 14 C 2.356871 2.195527 2.920234 2.693330 2.554650 15 H 3.354442 2.425186 3.599807 2.601952 2.047411 16 C 1.407463 3.732784 2.799314 4.267346 4.467477 17 O 2.234973 4.797778 3.335924 5.256764 5.526228 18 C 1.410352 2.855358 3.793996 3.869018 3.894398 19 O 2.235260 3.458785 4.906716 4.638781 4.617149 20 C 3.263439 2.399513 1.396154 2.912752 3.778833 21 C 3.249874 1.391241 2.389486 2.512021 3.366933 22 H 3.377723 2.167724 3.391746 3.492349 4.297176 23 H 3.434728 3.402820 2.178853 4.007715 4.873309 6 7 8 9 10 6 H 0.000000 7 C 2.172318 0.000000 8 H 2.806287 1.120297 0.000000 9 H 2.275154 1.127597 1.805836 0.000000 10 H 4.296865 2.215180 2.473844 2.646006 0.000000 11 H 2.556171 3.511360 4.274659 4.096661 4.888488 12 C 4.171165 2.790834 2.948230 3.843545 2.521673 13 H 4.424930 2.787153 2.523581 3.830742 2.443335 14 C 3.753407 3.162526 3.481162 4.216965 3.655893 15 H 3.545581 3.395071 3.541854 4.444258 4.368173 16 C 5.341954 3.933403 4.241121 4.837246 2.938342 17 O 6.301193 4.654278 4.898779 5.432185 3.091404 18 C 4.829258 4.376471 4.853461 5.332552 4.481129 19 O 5.461486 5.387942 5.913735 6.293711 5.656513 20 C 3.612304 2.474983 3.409416 2.852399 2.174531 21 C 3.093329 2.859765 3.872037 3.298047 3.394183 22 H 3.936235 3.953142 4.972916 4.306061 4.310232 23 H 4.651726 3.447033 4.316254 3.672467 2.526206 11 12 13 14 15 11 H 0.000000 12 C 3.681721 0.000000 13 H 4.451140 1.093721 0.000000 14 C 2.610275 1.408284 2.232956 0.000000 15 H 2.551157 2.238886 2.703818 1.091723 0.000000 16 C 4.437869 1.493025 2.248260 2.327212 3.358752 17 O 5.570746 2.505339 2.926554 3.535542 4.545636 18 C 2.987600 2.331550 3.336171 1.485713 2.247858 19 O 3.202989 3.538190 4.511403 2.501266 2.917937 20 C 3.395213 2.669109 3.359142 3.064585 3.899509 21 C 2.159031 3.018853 3.891380 2.729424 3.393095 22 H 2.491856 3.833219 4.806316 3.398720 4.077245 23 H 4.309858 3.354306 4.035805 3.896335 4.836407 16 17 18 19 20 16 C 0.000000 17 O 1.220688 0.000000 18 C 2.278149 3.406445 0.000000 19 O 3.403018 4.434657 1.220579 0.000000 20 C 2.815917 3.371820 3.436138 4.376826 0.000000 21 C 3.325822 4.182513 2.930023 3.594533 1.397064 22 H 3.817112 4.598860 3.123398 3.472164 2.169474 23 H 3.022019 3.217683 3.968590 4.847829 1.099865 21 22 23 21 C 0.000000 22 H 1.100945 0.000000 23 H 2.176078 2.512696 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.121764 0.073132 0.267712 2 6 0 -1.253735 -1.373271 0.399113 3 6 0 -1.356905 1.329690 0.179998 4 6 0 -2.328543 -0.887172 -0.513162 5 1 0 -2.128882 -1.236095 -1.562204 6 1 0 -3.299906 -1.366413 -0.208424 7 6 0 -2.485088 0.626644 -0.496109 8 1 0 -2.636237 1.015311 -1.535896 9 1 0 -3.413292 0.886352 0.089096 10 1 0 -1.250547 2.406066 -0.030717 11 1 0 -1.070789 -2.460201 0.398762 12 6 0 0.249659 0.655336 -1.052071 13 1 0 -0.147231 1.250582 -1.879348 14 6 0 0.316218 -0.750541 -1.003668 15 1 0 -0.099690 -1.448830 -1.732552 16 6 0 1.403697 1.165488 -0.253909 17 8 0 1.837796 2.275117 0.011342 18 6 0 1.522494 -1.109211 -0.213987 19 8 0 2.098504 -2.151673 0.053032 20 6 0 -0.866132 0.786972 1.369049 21 6 0 -0.818509 -0.605296 1.474447 22 1 0 -0.299374 -1.077356 2.322822 23 1 0 -0.417499 1.426152 2.143568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625394 0.8569691 0.6503327 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7348292813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 -0.022081 -0.002309 0.017330 Ang= -3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494838502631E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.18D-02 Max=2.65D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.96D-03 Max=8.00D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.84D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.67D-04 Max=4.31D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.46D-05 Max=6.92D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=2.01D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=3.27D-06 Max=5.51D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=7.13D-07 Max=1.34D-05 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.50D-07 Max=2.24D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=3.57D-08 Max=3.51D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=5.78D-09 Max=5.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.27 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. Calling FoFJK, ICntrl= 100127 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 8 0.000314619 0.001285730 -0.000791634 2 6 0.001004173 0.001069553 -0.001264826 3 6 -0.000512118 -0.000227340 0.000662389 4 6 -0.000451604 -0.000420749 0.000196063 5 1 0.000455124 -0.001278894 0.000029779 6 1 -0.000911263 0.000043320 0.000859967 7 6 0.000167699 0.000186129 0.000092832 8 1 0.000492576 0.001322251 0.000043482 9 1 0.000142936 -0.000432580 -0.001434196 10 1 -0.000628986 -0.000414160 0.000681741 11 1 0.000436704 0.000589752 -0.000903975 12 6 0.000008436 0.001518522 -0.001568065 13 1 0.000015422 -0.001794112 0.000293807 14 6 -0.000641397 -0.001518942 0.001975523 15 1 0.000532025 0.001533448 -0.000430307 16 6 -0.000247152 0.000230928 -0.000512561 17 8 -0.000092052 -0.000278744 0.000294214 18 6 -0.000075899 0.000852581 -0.000707693 19 8 -0.000600335 -0.001333567 0.001332320 20 6 -0.000110396 -0.001384463 0.000335727 21 6 0.000245204 -0.001109897 0.001017648 22 1 -0.000136158 -0.000472024 0.000220948 23 1 0.000592441 0.002033259 -0.000423182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033259 RMS 0.000850973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000930701 RMS 0.000360049 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06710 0.00142 0.00386 0.00830 0.00839 Eigenvalues --- 0.01075 0.01161 0.01268 0.01785 0.01836 Eigenvalues --- 0.02286 0.02412 0.02517 0.03106 0.03302 Eigenvalues --- 0.03429 0.03485 0.03713 0.03818 0.03844 Eigenvalues --- 0.03996 0.04391 0.04875 0.04945 0.05270 Eigenvalues --- 0.05726 0.07117 0.07394 0.07786 0.08246 Eigenvalues --- 0.08831 0.10546 0.11044 0.11209 0.11814 Eigenvalues --- 0.13345 0.14543 0.16714 0.17310 0.25240 Eigenvalues --- 0.30760 0.31510 0.31755 0.32236 0.33559 Eigenvalues --- 0.34647 0.35179 0.35323 0.35529 0.36232 Eigenvalues --- 0.37239 0.37897 0.38900 0.39497 0.40302 Eigenvalues --- 0.40523 0.44274 0.49697 0.53724 0.60874 Eigenvalues --- 0.67333 1.17422 1.18318 Eigenvectors required to have negative eigenvalues: R9 R5 R17 D67 R10 1 0.59426 0.54449 -0.14524 0.13925 -0.12954 D69 R23 R6 D47 D73 1 -0.12889 0.12677 -0.12348 -0.11956 -0.11700 RFO step: Lambda0=4.548808074D-07 Lambda=-2.45577930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04826204 RMS(Int)= 0.00125867 Iteration 2 RMS(Cart)= 0.00156498 RMS(Int)= 0.00035525 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00035525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65972 0.00015 0.00000 0.00165 0.00188 2.66160 R2 2.66518 0.00027 0.00000 -0.00177 -0.00158 2.66360 R3 2.81801 0.00017 0.00000 -0.00109 -0.00086 2.81715 R4 2.08289 0.00005 0.00000 0.00035 0.00035 2.08324 R5 4.14895 -0.00002 0.00000 -0.03860 -0.03845 4.11050 R6 2.62906 0.00033 0.00000 0.00183 0.00170 2.63076 R7 2.81829 0.00028 0.00000 -0.00158 -0.00151 2.81678 R8 2.08239 0.00004 0.00000 0.00066 0.00066 2.08304 R9 4.03260 0.00024 0.00000 0.02639 0.02620 4.05880 R10 2.63835 0.00013 0.00000 -0.00380 -0.00398 2.63437 R11 2.12298 -0.00006 0.00000 -0.00038 -0.00038 2.12260 R12 2.12633 -0.00003 0.00000 0.00064 0.00064 2.12696 R13 2.87613 -0.00002 0.00000 0.00154 0.00193 2.87807 R14 2.11705 0.00003 0.00000 0.00234 0.00234 2.11939 R15 2.13085 -0.00003 0.00000 -0.00171 -0.00171 2.12914 R16 2.06683 0.00007 0.00000 -0.00087 -0.00087 2.06596 R17 2.66127 0.00049 0.00000 0.00050 0.00017 2.66144 R18 2.82141 0.00016 0.00000 -0.00519 -0.00523 2.81617 R19 2.06306 0.00009 0.00000 0.00163 0.00163 2.06469 R20 2.80759 0.00025 0.00000 0.00447 0.00435 2.81195 R21 2.30677 -0.00006 0.00000 -0.00011 -0.00011 2.30666 R22 2.30656 -0.00006 0.00000 -0.00009 -0.00009 2.30647 R23 2.64007 0.00028 0.00000 0.00015 -0.00017 2.63990 R24 2.07844 0.00007 0.00000 0.00099 0.00099 2.07943 R25 2.08049 0.00005 0.00000 -0.00028 -0.00028 2.08021 A1 1.88313 0.00001 0.00000 0.00136 0.00116 1.88429 A2 2.02738 0.00006 0.00000 -0.00063 -0.00007 2.02731 A3 1.60286 0.00035 0.00000 0.02407 0.02344 1.62630 A4 2.11576 -0.00013 0.00000 -0.00863 -0.00907 2.10669 A5 1.73231 -0.00021 0.00000 -0.01333 -0.01309 1.71921 A6 2.08595 0.00003 0.00000 0.00424 0.00403 2.08998 A7 1.68462 -0.00004 0.00000 0.00316 0.00360 1.68822 A8 2.03397 0.00003 0.00000 -0.00246 -0.00215 2.03183 A9 1.73027 -0.00011 0.00000 -0.04727 -0.04799 1.68229 A10 2.05869 0.00006 0.00000 0.01924 0.01900 2.07768 A11 1.69674 -0.00007 0.00000 0.00651 0.00671 1.70345 A12 2.10439 -0.00002 0.00000 -0.00619 -0.00654 2.09784 A13 1.67522 0.00002 0.00000 0.01525 0.01581 1.69103 A14 1.91975 0.00003 0.00000 -0.00301 -0.00266 1.91709 A15 1.89409 0.00001 0.00000 -0.00854 -0.00805 1.88604 A16 1.97306 0.00003 0.00000 0.00739 0.00598 1.97904 A17 1.84839 -0.00002 0.00000 0.00515 0.00492 1.85331 A18 1.91523 -0.00006 0.00000 0.00175 0.00209 1.91732 A19 1.90901 0.00001 0.00000 -0.00299 -0.00247 1.90653 A20 1.97812 0.00011 0.00000 0.00351 0.00176 1.97988 A21 1.93829 -0.00012 0.00000 -0.01132 -0.01070 1.92760 A22 1.85339 0.00015 0.00000 0.01229 0.01265 1.86604 A23 1.92682 -0.00010 0.00000 -0.00547 -0.00512 1.92170 A24 1.89607 -0.00001 0.00000 0.00482 0.00534 1.90141 A25 1.86578 -0.00003 0.00000 -0.00306 -0.00326 1.86252 A26 1.56232 -0.00019 0.00000 -0.01132 -0.01098 1.55134 A27 1.90838 -0.00011 0.00000 -0.01444 -0.01521 1.89317 A28 1.73685 0.00000 0.00000 -0.00498 -0.00454 1.73231 A29 2.19747 0.00007 0.00000 0.00190 0.00132 2.19879 A30 2.09311 0.00011 0.00000 0.01077 0.01073 2.10384 A31 1.86105 0.00000 0.00000 0.00466 0.00473 1.86579 A32 1.84556 0.00008 0.00000 0.01683 0.01620 1.86175 A33 1.54353 -0.00012 0.00000 -0.00300 -0.00280 1.54073 A34 1.74417 0.00012 0.00000 0.01260 0.01312 1.75729 A35 2.21127 0.00002 0.00000 -0.00503 -0.00534 2.20593 A36 1.87302 -0.00009 0.00000 -0.00362 -0.00373 1.86929 A37 2.10571 0.00004 0.00000 -0.00286 -0.00283 2.10288 A38 1.90422 0.00007 0.00000 -0.00084 -0.00122 1.90300 A39 2.03034 -0.00007 0.00000 -0.00119 -0.00101 2.02933 A40 2.34850 0.00001 0.00000 0.00215 0.00232 2.35083 A41 1.90090 0.00006 0.00000 0.00183 0.00125 1.90215 A42 2.02724 -0.00006 0.00000 0.00064 0.00076 2.02800 A43 2.35409 0.00001 0.00000 -0.00133 -0.00121 2.35288 A44 2.05288 -0.00002 0.00000 0.00609 0.00570 2.05858 A45 2.11439 0.00003 0.00000 -0.00418 -0.00424 2.11015 A46 2.10845 -0.00007 0.00000 -0.00574 -0.00580 2.10265 A47 2.07275 -0.00004 0.00000 -0.00538 -0.00556 2.06719 A48 2.10184 0.00002 0.00000 0.00269 0.00278 2.10462 A49 2.09614 -0.00002 0.00000 0.00228 0.00236 2.09851 D1 0.05099 -0.00034 0.00000 -0.03033 -0.03049 0.02050 D2 -3.07658 -0.00051 0.00000 -0.03758 -0.03782 -3.11440 D3 -0.06761 0.00052 0.00000 0.04587 0.04604 -0.02156 D4 3.03406 0.00077 0.00000 0.06954 0.06979 3.10384 D5 -0.95554 0.00039 0.00000 0.06639 0.06631 -0.88923 D6 1.05914 0.00039 0.00000 0.06610 0.06625 1.12539 D7 -3.10307 0.00043 0.00000 0.06111 0.06133 -3.04175 D8 0.81152 0.00034 0.00000 0.06356 0.06353 0.87506 D9 2.82621 0.00034 0.00000 0.06327 0.06347 2.88968 D10 -1.33601 0.00038 0.00000 0.05828 0.05855 -1.27746 D11 2.53525 0.00050 0.00000 0.08107 0.08089 2.61613 D12 -1.73325 0.00049 0.00000 0.08078 0.08082 -1.65243 D13 0.38772 0.00053 0.00000 0.07580 0.07590 0.46362 D14 1.15428 -0.00047 0.00000 -0.04824 -0.04897 1.10530 D15 -1.07689 -0.00047 0.00000 -0.04503 -0.04541 -1.12230 D16 3.09689 -0.00050 0.00000 -0.04248 -0.04297 3.05393 D17 -3.08893 -0.00036 0.00000 -0.04568 -0.04610 -3.13503 D18 0.96309 -0.00036 0.00000 -0.04247 -0.04254 0.92055 D19 -1.14631 -0.00039 0.00000 -0.03991 -0.04009 -1.18641 D20 -0.97006 -0.00039 0.00000 -0.04356 -0.04404 -1.01410 D21 3.08196 -0.00038 0.00000 -0.04035 -0.04048 3.04148 D22 0.97256 -0.00041 0.00000 -0.03779 -0.03803 0.93453 D23 -0.53478 -0.00049 0.00000 -0.03156 -0.03132 -0.56610 D24 2.77553 -0.00023 0.00000 -0.02906 -0.02877 2.74676 D25 2.96747 -0.00039 0.00000 -0.01533 -0.01530 2.95217 D26 -0.00540 -0.00013 0.00000 -0.01283 -0.01275 -0.01815 D27 1.14325 -0.00013 0.00000 -0.00267 -0.00312 1.14013 D28 -1.82962 0.00014 0.00000 -0.00017 -0.00058 -1.83019 D29 2.83236 0.00018 0.00000 0.05592 0.05574 2.88810 D30 0.65157 0.00032 0.00000 0.06952 0.06961 0.72117 D31 -1.37058 0.00033 0.00000 0.07193 0.07183 -1.29875 D32 1.03716 0.00031 0.00000 0.07506 0.07449 1.11165 D33 -1.14364 0.00045 0.00000 0.08865 0.08836 -1.05528 D34 3.11740 0.00046 0.00000 0.09107 0.09058 -3.07521 D35 -0.73998 0.00033 0.00000 0.07921 0.07924 -0.66073 D36 -2.92077 0.00047 0.00000 0.09281 0.09311 -2.82766 D37 1.34027 0.00048 0.00000 0.09522 0.09533 1.43560 D38 1.19808 -0.00040 0.00000 -0.07526 -0.07465 1.12343 D39 -1.03965 -0.00036 0.00000 -0.06852 -0.06762 -1.10728 D40 -2.98557 -0.00032 0.00000 -0.06688 -0.06613 -3.05169 D41 -0.86940 -0.00039 0.00000 -0.06342 -0.06336 -0.93275 D42 -3.10713 -0.00035 0.00000 -0.05668 -0.05633 3.11972 D43 1.23014 -0.00031 0.00000 -0.05503 -0.05483 1.17531 D44 -2.99734 -0.00036 0.00000 -0.06164 -0.06158 -3.05892 D45 1.04811 -0.00032 0.00000 -0.05490 -0.05455 0.99356 D46 -0.89780 -0.00028 0.00000 -0.05326 -0.05305 -0.95086 D47 0.64135 -0.00033 0.00000 -0.03236 -0.03261 0.60873 D48 -2.63029 -0.00087 0.00000 -0.06599 -0.06632 -2.69661 D49 -2.94903 -0.00015 0.00000 -0.00679 -0.00675 -2.95578 D50 0.06252 -0.00069 0.00000 -0.04042 -0.04046 0.02206 D51 -1.16809 -0.00022 0.00000 0.00903 0.00948 -1.15860 D52 1.84346 -0.00076 0.00000 -0.02460 -0.02422 1.81924 D53 0.22285 -0.00045 0.00000 -0.09446 -0.09460 0.12825 D54 2.40982 -0.00060 0.00000 -0.11115 -0.11144 2.29838 D55 -1.83272 -0.00069 0.00000 -0.11512 -0.11516 -1.94788 D56 -1.92718 -0.00046 0.00000 -0.09707 -0.09696 -2.02414 D57 0.25979 -0.00062 0.00000 -0.11377 -0.11380 0.14599 D58 2.30043 -0.00071 0.00000 -0.11773 -0.11751 2.18292 D59 2.33539 -0.00041 0.00000 -0.10254 -0.10265 2.23274 D60 -1.76082 -0.00057 0.00000 -0.11924 -0.11949 -1.88031 D61 0.27982 -0.00066 0.00000 -0.12321 -0.12320 0.15662 D62 -0.03928 0.00046 0.00000 0.05410 0.05421 0.01494 D63 1.70719 0.00038 0.00000 0.06162 0.06129 1.76847 D64 -1.88931 0.00033 0.00000 0.03462 0.03437 -1.85494 D65 -1.85560 0.00078 0.00000 0.08039 0.08083 -1.77477 D66 -0.10914 0.00069 0.00000 0.08791 0.08790 -0.02124 D67 2.57756 0.00065 0.00000 0.06091 0.06098 2.63854 D68 1.82332 0.00041 0.00000 0.04453 0.04485 1.86817 D69 -2.71341 0.00033 0.00000 0.05205 0.05192 -2.66148 D70 -0.02672 0.00028 0.00000 0.02505 0.02501 -0.00171 D71 1.96890 -0.00009 0.00000 -0.01381 -0.01441 1.95450 D72 -1.19032 0.00011 0.00000 -0.00474 -0.00520 -1.19553 D73 -2.65682 -0.00030 0.00000 -0.02770 -0.02776 -2.68458 D74 0.46714 -0.00009 0.00000 -0.01863 -0.01856 0.44858 D75 -0.01401 0.00003 0.00000 0.00245 0.00251 -0.01150 D76 3.10995 0.00024 0.00000 0.01152 0.01171 3.12166 D77 -1.86194 -0.00061 0.00000 -0.06693 -0.06650 -1.92844 D78 1.33024 -0.00093 0.00000 -0.09701 -0.09661 1.23362 D79 0.05909 -0.00051 0.00000 -0.04470 -0.04472 0.01437 D80 -3.03191 -0.00082 0.00000 -0.07477 -0.07484 -3.10675 D81 2.77878 -0.00055 0.00000 -0.07040 -0.07049 2.70829 D82 -0.31222 -0.00087 0.00000 -0.10047 -0.10061 -0.41283 D83 0.00360 0.00036 0.00000 0.01161 0.01160 0.01520 D84 2.97704 0.00011 0.00000 0.00916 0.00910 2.98614 D85 -3.00841 0.00089 0.00000 0.04501 0.04503 -2.96337 D86 -0.03497 0.00064 0.00000 0.04255 0.04254 0.00757 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.232603 0.001800 NO RMS Displacement 0.048473 0.001200 NO Predicted change in Energy=-1.674372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.725869 5.095100 -1.920262 2 6 0 -0.538741 1.571180 -1.734618 3 6 0 -2.938979 1.771924 -2.984071 4 6 0 -0.673968 0.670874 -2.915111 5 1 0 0.108518 0.924844 -3.679878 6 1 0 -0.454560 -0.380659 -2.578985 7 6 0 -2.055632 0.715355 -3.554309 8 1 0 -1.962733 0.839855 -4.665032 9 1 0 -2.570833 -0.271514 -3.380824 10 1 0 -3.845710 2.017026 -3.560985 11 1 0 0.469619 1.649248 -1.295972 12 6 0 -1.744551 3.444401 -3.608018 13 1 0 -1.944575 3.172049 -4.647746 14 6 0 -0.497329 3.369119 -2.958184 15 1 0 0.439457 3.012148 -3.392637 16 6 0 -2.509104 4.542784 -2.952371 17 8 0 -3.610696 5.041007 -3.120335 18 6 0 -0.488766 4.419775 -1.904501 19 8 0 0.327946 4.810432 -1.085922 20 6 0 -2.887425 2.031017 -1.615283 21 6 0 -1.651793 1.917452 -0.973529 22 1 0 -1.535543 2.252529 0.068569 23 1 0 -3.752202 2.462001 -1.088719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.723137 0.000000 3 C 3.694161 2.713407 0.000000 4 C 4.655104 1.490771 2.519393 0.000000 5 H 4.883878 2.149588 3.238661 1.123233 0.000000 6 H 5.659865 2.128313 3.312106 1.125540 1.798154 7 C 4.686258 2.518863 1.490574 1.523006 2.177888 8 H 5.069219 3.339149 2.155792 2.179838 2.295176 9 H 5.625633 3.199205 2.113903 2.168658 2.949512 10 H 4.081695 3.804003 1.102300 3.505599 4.104012 11 H 4.133255 1.102404 3.805689 2.210570 2.517571 12 C 2.360864 2.910767 2.147824 3.052658 3.128449 13 H 3.344417 3.609081 2.391026 3.297324 3.194040 14 C 2.359153 2.175181 2.917766 2.704364 2.619614 15 H 3.345925 2.404639 3.622004 2.636155 2.132808 16 C 1.408460 3.767717 2.804187 4.284951 4.524456 17 O 2.235100 4.837026 3.340161 5.269208 5.575701 18 C 1.409516 2.854094 3.765651 3.887144 3.965256 19 O 2.235020 3.415364 4.848536 4.635268 4.677024 20 C 3.291022 2.396249 1.394048 2.904985 3.802873 21 C 3.316509 1.392138 2.391717 2.505961 3.377616 22 H 3.474461 2.170101 3.393999 3.485153 4.303085 23 H 3.425010 3.396628 2.174833 4.002421 4.897154 6 7 8 9 10 6 H 0.000000 7 C 2.171620 0.000000 8 H 2.848830 1.121533 0.000000 9 H 2.265715 1.126694 1.803917 0.000000 10 H 4.267682 2.213317 2.479971 2.625868 0.000000 11 H 2.573082 3.514134 4.233441 4.156956 4.887495 12 C 4.165821 2.747244 2.819316 3.813448 2.540568 13 H 4.372831 2.691335 2.332329 3.722287 2.475772 14 C 3.769145 3.134667 3.384955 4.210968 3.661036 15 H 3.601727 3.395123 3.479707 4.454707 4.402416 16 C 5.347977 3.900920 4.116238 4.833720 2.921709 17 O 6.296722 4.617122 4.769858 5.419599 3.064942 18 C 4.847707 4.347374 4.754885 5.340667 4.448170 19 O 5.457928 5.342661 5.815730 6.284558 5.598969 20 C 3.558614 2.486497 3.402189 2.918736 2.168931 21 C 3.048307 2.875509 3.858121 3.381018 3.393835 22 H 3.887383 3.969715 4.958338 4.397833 4.308827 23 H 4.601744 3.465293 4.315504 3.757857 2.513731 11 12 13 14 15 11 H 0.000000 12 C 3.670242 0.000000 13 H 4.402459 1.093261 0.000000 14 C 2.579902 1.408373 2.233379 0.000000 15 H 2.500882 2.236765 2.698976 1.092586 0.000000 16 C 4.470906 1.490256 2.252089 2.329112 3.351222 17 O 5.610819 2.503894 2.932908 3.537592 4.538078 18 C 2.994099 2.330304 3.346878 1.488018 2.248901 19 O 3.171321 3.538679 4.531582 2.502763 2.926977 20 C 3.393737 2.697186 3.374426 3.050649 3.897403 21 C 2.162474 3.046426 3.893534 2.716428 3.379907 22 H 2.499319 3.870599 4.822495 3.389085 4.056796 23 H 4.304334 3.367884 4.054425 3.861601 4.814634 16 17 18 19 20 16 C 0.000000 17 O 1.220632 0.000000 18 C 2.279238 3.407437 0.000000 19 O 3.406482 4.439020 1.220534 0.000000 20 C 2.870524 3.442142 3.397554 4.282987 0.000000 21 C 3.397524 4.266459 2.912208 3.507325 1.396973 22 H 3.913971 4.717094 3.112186 3.368725 2.170717 23 H 3.057474 3.286146 3.892093 4.707732 1.100389 21 22 23 21 C 0.000000 22 H 1.100799 0.000000 23 H 2.172906 2.509336 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.147381 0.032383 0.229175 2 6 0 -1.300659 -1.369733 0.311860 3 6 0 -1.305903 1.343489 0.280645 4 6 0 -2.369035 -0.785049 -0.547859 5 1 0 -2.227704 -1.118261 -1.611179 6 1 0 -3.356628 -1.209809 -0.214573 7 6 0 -2.430291 0.735471 -0.486086 8 1 0 -2.473526 1.161987 -1.522450 9 1 0 -3.383273 1.042437 0.030670 10 1 0 -1.156311 2.428267 0.154374 11 1 0 -1.150865 -2.458674 0.227809 12 6 0 0.261688 0.685844 -1.032104 13 1 0 -0.165155 1.311550 -1.820468 14 6 0 0.293200 -0.722117 -1.019162 15 1 0 -0.118790 -1.386757 -1.782223 16 6 0 1.441038 1.152819 -0.249846 17 8 0 1.901040 2.245767 0.039646 18 6 0 1.490316 -1.125824 -0.232949 19 8 0 2.004971 -2.191969 0.063981 20 6 0 -0.843698 0.700812 1.428122 21 6 0 -0.851324 -0.696047 1.444243 22 1 0 -0.362670 -1.243603 2.264705 23 1 0 -0.344216 1.265422 2.229738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580208 0.8583834 0.6513434 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6933154223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.017725 0.000328 0.013972 Ang= -2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511454825643E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.19D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.86D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.54D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.27D-05 Max=5.87D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.32D-05 Max=1.44D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.84D-06 Max=2.48D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=4.56D-07 Max=5.98D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=9.07D-08 Max=1.60D-06 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=2.28D-08 Max=4.02D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=4.99D-09 Max=5.14D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.96 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. Calling FoFJK, ICntrl= 100127 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 8 0.000077126 0.000324082 -0.000199533 2 6 0.000535568 0.000366166 -0.000520151 3 6 -0.000569218 -0.000273949 0.000018892 4 6 -0.000244006 -0.000271734 -0.000020392 5 1 0.000093677 -0.000744739 -0.000027893 6 1 -0.000494305 0.000076596 0.000455417 7 6 0.000290957 -0.000115618 0.000093319 8 1 0.000233374 0.000469261 0.000081771 9 1 0.000126577 -0.000146196 -0.000654546 10 1 -0.000235753 -0.000157143 0.000262528 11 1 0.000124031 0.000103535 -0.000300519 12 6 -0.000020187 0.000481360 -0.000640785 13 1 0.000037481 -0.000295657 0.000053363 14 6 -0.000169542 -0.000503963 0.000830457 15 1 0.000192122 0.000655808 -0.000157633 16 6 -0.000065954 0.000053930 -0.000037933 17 8 0.000037724 -0.000004767 0.000032520 18 6 -0.000039625 0.000256121 -0.000174632 19 8 -0.000222289 -0.000305809 0.000303774 20 6 0.000039105 0.000007046 0.000151142 21 6 0.000214986 -0.000121973 0.000453156 22 1 -0.000013827 -0.000109464 0.000049862 23 1 0.000071976 0.000257106 -0.000052183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830457 RMS 0.000305482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000407885 RMS 0.000150122 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06654 0.00135 0.00422 0.00821 0.00865 Eigenvalues --- 0.01081 0.01170 0.01258 0.01805 0.01839 Eigenvalues --- 0.02287 0.02393 0.02501 0.03117 0.03396 Eigenvalues --- 0.03435 0.03519 0.03706 0.03774 0.03836 Eigenvalues --- 0.03914 0.04390 0.04912 0.04979 0.05172 Eigenvalues --- 0.05817 0.07196 0.07355 0.07835 0.08053 Eigenvalues --- 0.08779 0.10473 0.11061 0.11154 0.11762 Eigenvalues --- 0.13309 0.14521 0.16720 0.17294 0.25180 Eigenvalues --- 0.30773 0.31509 0.31740 0.32167 0.33628 Eigenvalues --- 0.34575 0.35178 0.35274 0.35504 0.36205 Eigenvalues --- 0.37227 0.37816 0.38932 0.39513 0.40325 Eigenvalues --- 0.40589 0.44319 0.49768 0.53861 0.60844 Eigenvalues --- 0.67332 1.17446 1.18342 Eigenvectors required to have negative eigenvalues: R9 R5 R17 D69 D67 1 0.57976 0.56006 -0.14537 -0.13525 0.13510 R10 R23 R6 D47 D74 1 -0.12736 0.12680 -0.12465 -0.11571 -0.11458 RFO step: Lambda0=1.224494104D-07 Lambda=-5.58066502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03031628 RMS(Int)= 0.00076348 Iteration 2 RMS(Cart)= 0.00087775 RMS(Int)= 0.00020540 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66160 0.00004 0.00000 0.00086 0.00097 2.66257 R2 2.66360 0.00009 0.00000 -0.00095 -0.00084 2.66276 R3 2.81715 0.00027 0.00000 -0.00055 -0.00052 2.81663 R4 2.08324 0.00000 0.00000 0.00004 0.00004 2.08328 R5 4.11050 0.00015 0.00000 -0.02121 -0.02121 4.08929 R6 2.63076 0.00015 0.00000 0.00119 0.00118 2.63194 R7 2.81678 0.00041 0.00000 -0.00039 -0.00037 2.81641 R8 2.08304 0.00002 0.00000 0.00012 0.00012 2.08316 R9 4.05880 0.00038 0.00000 0.02385 0.02383 4.08263 R10 2.63437 0.00022 0.00000 -0.00173 -0.00175 2.63262 R11 2.12260 -0.00008 0.00000 -0.00099 -0.00099 2.12161 R12 2.12696 -0.00003 0.00000 0.00079 0.00079 2.12775 R13 2.87807 -0.00012 0.00000 0.00019 0.00025 2.87832 R14 2.11939 -0.00001 0.00000 0.00139 0.00139 2.12078 R15 2.12914 -0.00003 0.00000 -0.00083 -0.00083 2.12831 R16 2.06596 0.00002 0.00000 -0.00061 -0.00061 2.06535 R17 2.66144 0.00028 0.00000 0.00010 -0.00005 2.66139 R18 2.81617 0.00008 0.00000 -0.00195 -0.00199 2.81418 R19 2.06469 0.00001 0.00000 0.00064 0.00064 2.06533 R20 2.81195 0.00010 0.00000 0.00223 0.00219 2.81413 R21 2.30666 -0.00004 0.00000 -0.00009 -0.00009 2.30657 R22 2.30647 -0.00004 0.00000 0.00001 0.00001 2.30649 R23 2.63990 0.00018 0.00000 0.00043 0.00039 2.64029 R24 2.07943 0.00002 0.00000 0.00039 0.00039 2.07983 R25 2.08021 0.00001 0.00000 -0.00023 -0.00023 2.07998 A1 1.88429 0.00003 0.00000 0.00007 0.00010 1.88439 A2 2.02731 0.00005 0.00000 0.00024 0.00054 2.02785 A3 1.62630 0.00039 0.00000 0.02158 0.02135 1.64765 A4 2.10669 -0.00010 0.00000 -0.00897 -0.00937 2.09732 A5 1.71921 -0.00004 0.00000 -0.00611 -0.00612 1.71309 A6 2.08998 0.00001 0.00000 0.00293 0.00289 2.09287 A7 1.68822 -0.00020 0.00000 0.00035 0.00065 1.68887 A8 2.03183 0.00008 0.00000 -0.00183 -0.00155 2.03028 A9 1.68229 0.00017 0.00000 -0.02325 -0.02344 1.65884 A10 2.07768 -0.00008 0.00000 0.01217 0.01175 2.08943 A11 1.70345 0.00002 0.00000 0.00548 0.00545 1.70890 A12 2.09784 0.00000 0.00000 -0.00333 -0.00336 2.09448 A13 1.69103 -0.00018 0.00000 0.00041 0.00072 1.69175 A14 1.91709 0.00012 0.00000 0.00166 0.00202 1.91911 A15 1.88604 -0.00005 0.00000 -0.00828 -0.00789 1.87815 A16 1.97904 0.00006 0.00000 0.00404 0.00280 1.98184 A17 1.85331 0.00000 0.00000 0.00365 0.00347 1.85678 A18 1.91732 -0.00014 0.00000 0.00108 0.00144 1.91876 A19 1.90653 0.00001 0.00000 -0.00235 -0.00199 1.90454 A20 1.97988 0.00005 0.00000 0.00274 0.00147 1.98135 A21 1.92760 0.00006 0.00000 -0.00545 -0.00503 1.92257 A22 1.86604 0.00003 0.00000 0.00699 0.00732 1.87336 A23 1.92170 -0.00010 0.00000 -0.00258 -0.00220 1.91950 A24 1.90141 0.00000 0.00000 0.00206 0.00239 1.90381 A25 1.86252 -0.00003 0.00000 -0.00377 -0.00394 1.85858 A26 1.55134 0.00003 0.00000 -0.00339 -0.00338 1.54796 A27 1.89317 -0.00006 0.00000 -0.01186 -0.01195 1.88121 A28 1.73231 0.00003 0.00000 0.00649 0.00659 1.73890 A29 2.19879 -0.00001 0.00000 0.00220 0.00201 2.20080 A30 2.10384 0.00004 0.00000 0.00087 0.00093 2.10477 A31 1.86579 -0.00002 0.00000 0.00175 0.00182 1.86761 A32 1.86175 0.00005 0.00000 0.01207 0.01199 1.87374 A33 1.54073 0.00002 0.00000 0.00429 0.00431 1.54505 A34 1.75729 0.00006 0.00000 -0.00531 -0.00520 1.75208 A35 2.20593 -0.00004 0.00000 -0.00355 -0.00375 2.20218 A36 1.86929 -0.00004 0.00000 -0.00180 -0.00173 1.86756 A37 2.10288 0.00003 0.00000 -0.00035 -0.00030 2.10258 A38 1.90300 0.00002 0.00000 -0.00031 -0.00042 1.90258 A39 2.02933 -0.00004 0.00000 -0.00080 -0.00074 2.02859 A40 2.35083 0.00002 0.00000 0.00110 0.00116 2.35199 A41 1.90215 0.00001 0.00000 0.00056 0.00043 1.90259 A42 2.02800 -0.00005 0.00000 0.00030 0.00035 2.02835 A43 2.35288 0.00004 0.00000 -0.00072 -0.00068 2.35220 A44 2.05858 0.00000 0.00000 0.00389 0.00367 2.06225 A45 2.11015 0.00000 0.00000 -0.00238 -0.00228 2.10787 A46 2.10265 -0.00001 0.00000 -0.00224 -0.00212 2.10052 A47 2.06719 0.00001 0.00000 -0.00299 -0.00319 2.06400 A48 2.10462 -0.00001 0.00000 0.00189 0.00199 2.10661 A49 2.09851 0.00000 0.00000 0.00129 0.00140 2.09991 D1 0.02050 -0.00007 0.00000 -0.00976 -0.00975 0.01075 D2 -3.11440 -0.00007 0.00000 -0.00894 -0.00894 -3.12335 D3 -0.02156 0.00011 0.00000 0.01230 0.01229 -0.00927 D4 3.10384 0.00015 0.00000 0.01958 0.01957 3.12342 D5 -0.88923 0.00009 0.00000 0.05916 0.05910 -0.83013 D6 1.12539 0.00013 0.00000 0.05980 0.05992 1.18531 D7 -3.04175 0.00014 0.00000 0.05361 0.05366 -2.98809 D8 0.87506 0.00025 0.00000 0.06336 0.06328 0.93833 D9 2.88968 0.00029 0.00000 0.06399 0.06409 2.95377 D10 -1.27746 0.00030 0.00000 0.05780 0.05783 -1.21963 D11 2.61613 0.00023 0.00000 0.07556 0.07542 2.69156 D12 -1.65243 0.00027 0.00000 0.07620 0.07624 -1.57619 D13 0.46362 0.00028 0.00000 0.07001 0.06998 0.53359 D14 1.10530 -0.00028 0.00000 -0.00631 -0.00669 1.09861 D15 -1.12230 -0.00025 0.00000 -0.00640 -0.00669 -1.12899 D16 3.05393 -0.00028 0.00000 -0.00650 -0.00683 3.04710 D17 -3.13503 -0.00016 0.00000 -0.00268 -0.00282 -3.13785 D18 0.92055 -0.00013 0.00000 -0.00276 -0.00281 0.91774 D19 -1.18641 -0.00017 0.00000 -0.00286 -0.00295 -1.18936 D20 -1.01410 -0.00021 0.00000 -0.00096 -0.00107 -1.01517 D21 3.04148 -0.00018 0.00000 -0.00105 -0.00106 3.04043 D22 0.93453 -0.00022 0.00000 -0.00115 -0.00121 0.93332 D23 -0.56610 -0.00016 0.00000 -0.01661 -0.01638 -0.58248 D24 2.74676 -0.00018 0.00000 -0.01799 -0.01783 2.72893 D25 2.95217 -0.00003 0.00000 0.00104 0.00116 2.95333 D26 -0.01815 -0.00005 0.00000 -0.00033 -0.00029 -0.01844 D27 1.14013 0.00015 0.00000 0.00728 0.00724 1.14736 D28 -1.83019 0.00013 0.00000 0.00591 0.00579 -1.82441 D29 2.88810 0.00014 0.00000 0.05330 0.05326 2.94136 D30 0.72117 0.00020 0.00000 0.05889 0.05896 0.78013 D31 -1.29875 0.00019 0.00000 0.06226 0.06216 -1.23659 D32 1.11165 0.00002 0.00000 0.05981 0.05973 1.17138 D33 -1.05528 0.00007 0.00000 0.06540 0.06543 -0.98985 D34 -3.07521 0.00006 0.00000 0.06877 0.06863 -3.00657 D35 -0.66073 0.00014 0.00000 0.07027 0.07030 -0.59043 D36 -2.82766 0.00019 0.00000 0.07586 0.07600 -2.75166 D37 1.43560 0.00019 0.00000 0.07923 0.07920 1.51480 D38 1.12343 0.00001 0.00000 -0.01163 -0.01133 1.11210 D39 -1.10728 0.00003 0.00000 -0.00983 -0.00944 -1.11672 D40 -3.05169 0.00006 0.00000 -0.01086 -0.01051 -3.06220 D41 -0.93275 -0.00010 0.00000 -0.00595 -0.00591 -0.93867 D42 3.11972 -0.00009 0.00000 -0.00415 -0.00402 3.11570 D43 1.17531 -0.00006 0.00000 -0.00518 -0.00509 1.17022 D44 -3.05892 -0.00007 0.00000 -0.00383 -0.00384 -3.06275 D45 0.99356 -0.00005 0.00000 -0.00204 -0.00194 0.99161 D46 -0.95086 -0.00002 0.00000 -0.00307 -0.00302 -0.95387 D47 0.60873 -0.00003 0.00000 -0.01585 -0.01608 0.59265 D48 -2.69661 -0.00009 0.00000 -0.02108 -0.02123 -2.71785 D49 -2.95578 -0.00002 0.00000 0.00232 0.00221 -2.95357 D50 0.02206 -0.00007 0.00000 -0.00291 -0.00295 0.01911 D51 -1.15860 -0.00011 0.00000 0.00821 0.00824 -1.15036 D52 1.81924 -0.00016 0.00000 0.00299 0.00309 1.82232 D53 0.12825 -0.00024 0.00000 -0.09074 -0.09077 0.03748 D54 2.29838 -0.00021 0.00000 -0.09788 -0.09800 2.20038 D55 -1.94788 -0.00031 0.00000 -0.10269 -0.10262 -2.05050 D56 -2.02414 -0.00034 0.00000 -0.09661 -0.09653 -2.12068 D57 0.14599 -0.00030 0.00000 -0.10376 -0.10376 0.04223 D58 2.18292 -0.00040 0.00000 -0.10857 -0.10838 2.07454 D59 2.23274 -0.00027 0.00000 -0.10027 -0.10039 2.13236 D60 -1.88031 -0.00023 0.00000 -0.10742 -0.10761 -1.98793 D61 0.15662 -0.00033 0.00000 -0.11223 -0.11223 0.04438 D62 0.01494 0.00014 0.00000 -0.00083 -0.00081 0.01412 D63 1.76847 0.00019 0.00000 0.01298 0.01285 1.78133 D64 -1.85494 0.00006 0.00000 0.00087 0.00078 -1.85415 D65 -1.77477 0.00015 0.00000 0.01230 0.01244 -1.76234 D66 -0.02124 0.00020 0.00000 0.02611 0.02610 0.00487 D67 2.63854 0.00008 0.00000 0.01400 0.01403 2.65257 D68 1.86817 0.00014 0.00000 0.00238 0.00248 1.87064 D69 -2.66148 0.00019 0.00000 0.01619 0.01614 -2.64534 D70 -0.00171 0.00006 0.00000 0.00408 0.00407 0.00237 D71 1.95450 -0.00006 0.00000 -0.00645 -0.00650 1.94800 D72 -1.19553 -0.00006 0.00000 -0.00749 -0.00754 -1.20306 D73 -2.68458 0.00000 0.00000 -0.00636 -0.00631 -2.69089 D74 0.44858 0.00001 0.00000 -0.00740 -0.00735 0.44123 D75 -0.01150 0.00000 0.00000 0.00335 0.00334 -0.00816 D76 3.12166 0.00001 0.00000 0.00231 0.00230 3.12397 D77 -1.92844 -0.00017 0.00000 -0.02071 -0.02068 -1.94912 D78 1.23362 -0.00022 0.00000 -0.02994 -0.02990 1.20373 D79 0.01437 -0.00011 0.00000 -0.01022 -0.01022 0.00415 D80 -3.10675 -0.00016 0.00000 -0.01945 -0.01944 -3.12619 D81 2.70829 -0.00024 0.00000 -0.02250 -0.02257 2.68572 D82 -0.41283 -0.00029 0.00000 -0.03173 -0.03179 -0.44461 D83 0.01520 0.00002 0.00000 -0.00909 -0.00909 0.00611 D84 2.98614 0.00004 0.00000 -0.00765 -0.00758 2.97856 D85 -2.96337 0.00007 0.00000 -0.00387 -0.00394 -2.96731 D86 0.00757 0.00009 0.00000 -0.00244 -0.00244 0.00513 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.172155 0.001800 NO RMS Displacement 0.030290 0.001200 NO Predicted change in Energy=-3.300228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.726357 5.103392 -1.930835 2 6 0 -0.529245 1.582211 -1.741169 3 6 0 -2.942174 1.760319 -2.970770 4 6 0 -0.679078 0.652994 -2.896884 5 1 0 0.130759 0.844942 -3.650402 6 1 0 -0.516495 -0.393880 -2.515569 7 6 0 -2.043512 0.732889 -3.569117 8 1 0 -1.918923 0.921150 -4.668445 9 1 0 -2.560686 -0.262869 -3.471925 10 1 0 -3.859095 1.996287 -3.535374 11 1 0 0.484281 1.671209 -1.316684 12 6 0 -1.755303 3.447669 -3.612374 13 1 0 -1.962442 3.167517 -4.648289 14 6 0 -0.507336 3.366937 -2.964686 15 1 0 0.428290 3.017220 -3.408291 16 6 0 -2.514755 4.549394 -2.958801 17 8 0 -3.615051 5.051047 -3.124692 18 6 0 -0.496241 4.416526 -1.908332 19 8 0 0.316102 4.792444 -1.078570 20 6 0 -2.879405 2.020779 -1.603654 21 6 0 -1.637559 1.925169 -0.970576 22 1 0 -1.515305 2.269317 0.067742 23 1 0 -3.743940 2.445282 -1.071029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.723944 0.000000 3 C 3.706185 2.714013 0.000000 4 C 4.672910 1.490494 2.520562 0.000000 5 H 4.953805 2.150428 3.277611 1.122706 0.000000 6 H 5.659124 2.122451 3.275929 1.125958 1.800407 7 C 4.678232 2.521061 1.490378 1.523141 2.178674 8 H 5.002273 3.307137 2.152522 2.178888 2.289851 9 H 5.645159 3.244471 2.118958 2.170237 2.915987 10 H 4.096000 3.805066 1.102361 3.510642 4.154246 11 H 4.128436 1.102427 3.805856 2.210702 2.500787 12 C 2.360049 2.912827 2.160433 3.079025 3.214477 13 H 3.344833 3.608130 2.398781 3.322239 3.282016 14 C 2.360114 2.163959 2.917138 2.720216 2.690321 15 H 3.343276 2.399045 3.623707 2.660331 2.205885 16 C 1.408972 3.772142 2.821660 4.307607 4.604348 17 O 2.234994 4.844497 3.362342 5.292892 5.656747 18 C 1.409069 2.839432 3.763881 3.895490 4.022952 19 O 2.234878 3.385150 4.836379 4.629438 4.715023 20 C 3.307426 2.394682 1.393121 2.895638 3.825292 21 C 3.321307 1.392764 2.393737 2.499556 3.387522 22 H 3.474311 2.171770 3.395230 3.478618 4.308475 23 H 3.446078 3.395326 2.172790 3.992420 4.922148 6 7 8 9 10 6 H 0.000000 7 C 2.170565 0.000000 8 H 2.886345 1.122269 0.000000 9 H 2.260642 1.126255 1.801506 0.000000 10 H 4.233896 2.212160 2.490790 2.606468 0.000000 11 H 2.589107 3.513352 4.191931 4.202089 4.888065 12 C 4.182718 2.730379 2.743239 3.799535 2.557026 13 H 4.395772 2.664320 2.246879 3.675497 2.491516 14 C 3.787550 3.108598 3.298066 4.201075 3.665876 15 H 3.650366 3.369546 3.389824 4.438132 4.409095 16 C 5.350277 3.893619 4.054880 4.839761 2.942455 17 O 6.294388 4.616680 4.723989 5.428625 3.091889 18 C 4.848624 4.326827 4.675457 5.348224 4.451248 19 O 5.445746 5.315128 5.733189 6.289694 5.593447 20 C 3.499360 2.494078 3.394798 2.967671 2.166087 21 C 3.003628 2.887689 3.842065 3.449120 3.393887 22 H 3.842360 3.983259 4.940843 4.475939 4.307010 23 H 4.534748 3.473354 4.312200 3.807687 2.507559 11 12 13 14 15 11 H 0.000000 12 C 3.666298 0.000000 13 H 4.396020 1.092938 0.000000 14 C 2.564120 1.408346 2.234194 0.000000 15 H 2.487911 2.234953 2.697367 1.092924 0.000000 16 C 4.469309 1.489202 2.251445 2.329801 3.348300 17 O 5.612194 2.503461 2.932601 3.538322 4.534919 18 C 2.974599 2.329737 3.349199 1.489176 2.250042 19 O 3.134819 3.538262 4.535973 2.503509 2.931144 20 C 3.393956 2.708242 3.380182 3.048157 3.897493 21 C 2.164831 3.051388 3.895453 2.707872 3.376797 22 H 2.504538 3.871610 4.821581 3.378815 4.052126 23 H 4.305507 3.379037 4.061053 3.861475 4.816369 16 17 18 19 20 16 C 0.000000 17 O 1.220584 0.000000 18 C 2.279372 3.407216 0.000000 19 O 3.407065 4.439307 1.220541 0.000000 20 C 2.891935 3.469474 3.392920 4.262523 0.000000 21 C 3.407209 4.280397 2.896352 3.471270 1.397180 22 H 3.918880 4.726372 3.090934 3.321785 2.171659 23 H 3.082510 3.320264 3.890299 4.689687 1.100596 21 22 23 21 C 0.000000 22 H 1.100675 0.000000 23 H 2.171969 2.508899 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154233 0.007976 0.219228 2 6 0 -1.308102 -1.361346 0.289613 3 6 0 -1.298359 1.352606 0.305193 4 6 0 -2.393792 -0.756874 -0.533469 5 1 0 -2.316406 -1.117086 -1.594002 6 1 0 -3.375356 -1.141634 -0.138155 7 6 0 -2.405552 0.765891 -0.501724 8 1 0 -2.378609 1.171454 -1.547803 9 1 0 -3.374447 1.117191 -0.047541 10 1 0 -1.142196 2.439134 0.203855 11 1 0 -1.163390 -2.448831 0.181088 12 6 0 0.273165 0.700804 -1.026324 13 1 0 -0.152706 1.341906 -1.802298 14 6 0 0.281086 -0.707519 -1.025572 15 1 0 -0.133327 -1.355391 -1.802106 16 6 0 1.461209 1.143462 -0.245089 17 8 0 1.938696 2.226369 0.053480 18 6 0 1.472173 -1.135881 -0.241056 19 8 0 1.960250 -2.212879 0.061561 20 6 0 -0.843476 0.686344 1.440958 21 6 0 -0.852358 -0.710789 1.433670 22 1 0 -0.362426 -1.273728 2.242714 23 1 0 -0.342531 1.235071 2.252909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573095 0.8582925 0.6512161 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6352658208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.003979 -0.000032 0.006025 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514809385757E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.29D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.30D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=3.73D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=6.04D-08 Max=7.39D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 3 RMS=1.02D-08 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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. Calling FoFJK, ICntrl= 100127 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 8 0.000008309 0.000011127 -0.000017771 2 6 0.000223687 0.000071477 -0.000035972 3 6 -0.000218928 -0.000068554 -0.000046058 4 6 -0.000095966 -0.000146355 -0.000075473 5 1 -0.000030503 -0.000229649 -0.000033676 6 1 -0.000140880 0.000027994 0.000089189 7 6 0.000174913 -0.000081118 -0.000006190 8 1 0.000072267 0.000070301 0.000040633 9 1 0.000066187 -0.000024905 -0.000112633 10 1 -0.000030878 -0.000050625 0.000022359 11 1 0.000013649 0.000026576 -0.000037332 12 6 -0.000100063 0.000078336 -0.000074766 13 1 -0.000022971 0.000035582 -0.000011413 14 6 0.000039049 0.000022910 0.000126877 15 1 0.000045689 0.000092896 0.000004798 16 6 0.000038163 0.000030034 0.000041166 17 8 0.000017891 0.000000058 0.000008078 18 6 -0.000046785 0.000050877 -0.000025425 19 8 -0.000028704 -0.000019654 0.000014830 20 6 -0.000010580 0.000092833 0.000036170 21 6 0.000019825 0.000002103 0.000099227 22 1 0.000001530 0.000001959 -0.000004444 23 1 0.000005098 0.000005796 -0.000002174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229649 RMS 0.000075050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219620 RMS 0.000053748 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06629 0.00129 0.00424 0.00818 0.00876 Eigenvalues --- 0.01083 0.01171 0.01253 0.01808 0.01836 Eigenvalues --- 0.02286 0.02380 0.02496 0.03113 0.03415 Eigenvalues --- 0.03426 0.03525 0.03706 0.03753 0.03842 Eigenvalues --- 0.03872 0.04384 0.04924 0.04973 0.05150 Eigenvalues --- 0.05821 0.07232 0.07264 0.07875 0.07970 Eigenvalues --- 0.08738 0.10434 0.11072 0.11133 0.11740 Eigenvalues --- 0.13289 0.14512 0.16720 0.17277 0.25172 Eigenvalues --- 0.30778 0.31502 0.31741 0.32146 0.33626 Eigenvalues --- 0.34561 0.35179 0.35261 0.35499 0.36198 Eigenvalues --- 0.37227 0.37811 0.38930 0.39523 0.40342 Eigenvalues --- 0.40604 0.44289 0.49762 0.53896 0.60822 Eigenvalues --- 0.67307 1.17458 1.18353 Eigenvectors required to have negative eigenvalues: R9 R5 R17 D69 D67 1 -0.57109 -0.56942 0.14515 0.13614 -0.13431 R23 R10 R6 D47 D74 1 -0.12679 0.12601 0.12563 0.11337 0.11284 RFO step: Lambda0=2.557222890D-08 Lambda=-4.57406268D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01403285 RMS(Int)= 0.00012739 Iteration 2 RMS(Cart)= 0.00015623 RMS(Int)= 0.00003136 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 -0.00001 0.00000 -0.00002 0.00000 2.66257 R2 2.66276 -0.00001 0.00000 -0.00020 -0.00019 2.66257 R3 2.81663 0.00022 0.00000 0.00004 0.00004 2.81666 R4 2.08328 0.00000 0.00000 -0.00010 -0.00010 2.08318 R5 4.08929 0.00010 0.00000 -0.00290 -0.00290 4.08639 R6 2.63194 0.00006 0.00000 0.00050 0.00050 2.63244 R7 2.81641 0.00021 0.00000 0.00024 0.00025 2.81665 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 4.08263 0.00012 0.00000 0.00371 0.00371 4.08634 R10 2.63262 0.00007 0.00000 -0.00016 -0.00015 2.63247 R11 2.12161 -0.00004 0.00000 -0.00049 -0.00049 2.12111 R12 2.12775 -0.00002 0.00000 0.00029 0.00029 2.12804 R13 2.87832 -0.00010 0.00000 -0.00029 -0.00029 2.87803 R14 2.12078 -0.00002 0.00000 0.00030 0.00030 2.12108 R15 2.12831 -0.00002 0.00000 -0.00024 -0.00024 2.12807 R16 2.06535 0.00001 0.00000 -0.00002 -0.00002 2.06533 R17 2.66139 0.00012 0.00000 0.00024 0.00021 2.66159 R18 2.81418 0.00002 0.00000 0.00004 0.00004 2.81422 R19 2.06533 0.00001 0.00000 0.00001 0.00001 2.06534 R20 2.81413 0.00001 0.00000 0.00011 0.00010 2.81424 R21 2.30657 -0.00002 0.00000 -0.00003 -0.00003 2.30654 R22 2.30649 -0.00002 0.00000 0.00005 0.00005 2.30654 R23 2.64029 0.00004 0.00000 0.00012 0.00013 2.64042 R24 2.07983 0.00000 0.00000 0.00007 0.00007 2.07989 R25 2.07998 0.00000 0.00000 -0.00008 -0.00008 2.07990 A1 1.88439 0.00002 0.00000 -0.00006 -0.00005 1.88434 A2 2.02785 0.00004 0.00000 0.00109 0.00113 2.02899 A3 1.64765 0.00017 0.00000 0.00717 0.00714 1.65479 A4 2.09732 -0.00006 0.00000 -0.00400 -0.00406 2.09326 A5 1.71309 -0.00001 0.00000 -0.00195 -0.00194 1.71115 A6 2.09287 0.00001 0.00000 0.00098 0.00099 2.09386 A7 1.68887 -0.00012 0.00000 -0.00017 -0.00014 1.68873 A8 2.03028 0.00003 0.00000 -0.00120 -0.00115 2.02912 A9 1.65884 0.00013 0.00000 -0.00354 -0.00356 1.65528 A10 2.08943 -0.00004 0.00000 0.00353 0.00346 2.09290 A11 1.70890 0.00000 0.00000 0.00207 0.00207 1.71097 A12 2.09448 0.00001 0.00000 -0.00056 -0.00055 2.09393 A13 1.69175 -0.00011 0.00000 -0.00296 -0.00293 1.68882 A14 1.91911 0.00009 0.00000 0.00200 0.00206 1.92117 A15 1.87815 -0.00001 0.00000 -0.00263 -0.00258 1.87557 A16 1.98184 0.00001 0.00000 0.00033 0.00014 1.98198 A17 1.85678 0.00000 0.00000 0.00090 0.00087 1.85765 A18 1.91876 -0.00008 0.00000 0.00013 0.00018 1.91894 A19 1.90454 0.00000 0.00000 -0.00076 -0.00071 1.90383 A20 1.98135 0.00003 0.00000 0.00079 0.00060 1.98196 A21 1.92257 0.00005 0.00000 -0.00127 -0.00121 1.92136 A22 1.87336 0.00000 0.00000 0.00196 0.00201 1.87537 A23 1.91950 -0.00006 0.00000 -0.00060 -0.00055 1.91895 A24 1.90381 -0.00002 0.00000 -0.00004 0.00001 1.90382 A25 1.85858 0.00000 0.00000 -0.00086 -0.00089 1.85769 A26 1.54796 0.00001 0.00000 -0.00122 -0.00120 1.54676 A27 1.88121 0.00000 0.00000 -0.00347 -0.00352 1.87770 A28 1.73890 0.00002 0.00000 0.00644 0.00647 1.74537 A29 2.20080 0.00000 0.00000 0.00089 0.00087 2.20167 A30 2.10477 0.00001 0.00000 -0.00140 -0.00140 2.10337 A31 1.86761 -0.00002 0.00000 -0.00011 -0.00010 1.86750 A32 1.87374 0.00000 0.00000 0.00373 0.00369 1.87743 A33 1.54505 0.00001 0.00000 0.00161 0.00163 1.54668 A34 1.75208 0.00002 0.00000 -0.00617 -0.00614 1.74594 A35 2.20218 0.00000 0.00000 -0.00047 -0.00048 2.20170 A36 1.86756 -0.00002 0.00000 -0.00009 -0.00007 1.86749 A37 2.10258 0.00001 0.00000 0.00069 0.00069 2.10327 A38 1.90258 0.00001 0.00000 0.00014 0.00012 1.90270 A39 2.02859 -0.00002 0.00000 -0.00019 -0.00018 2.02841 A40 2.35199 0.00001 0.00000 0.00005 0.00006 2.35204 A41 1.90259 0.00001 0.00000 0.00013 0.00012 1.90270 A42 2.02835 -0.00002 0.00000 0.00004 0.00005 2.02840 A43 2.35220 0.00001 0.00000 -0.00016 -0.00016 2.35205 A44 2.06225 0.00001 0.00000 0.00100 0.00096 2.06321 A45 2.10787 0.00000 0.00000 -0.00069 -0.00067 2.10721 A46 2.10052 0.00000 0.00000 -0.00040 -0.00038 2.10014 A47 2.06400 0.00002 0.00000 -0.00068 -0.00072 2.06327 A48 2.10661 -0.00001 0.00000 0.00052 0.00054 2.10715 A49 2.09991 -0.00001 0.00000 0.00019 0.00022 2.10013 D1 0.01075 0.00000 0.00000 -0.00150 -0.00150 0.00925 D2 -3.12335 0.00000 0.00000 -0.00096 -0.00097 -3.12432 D3 -0.00927 0.00000 0.00000 0.00009 0.00010 -0.00917 D4 3.12342 0.00000 0.00000 0.00094 0.00095 3.12437 D5 -0.83013 -0.00001 0.00000 0.02415 0.02414 -0.80599 D6 1.18531 0.00003 0.00000 0.02480 0.02482 1.21013 D7 -2.98809 0.00003 0.00000 0.02221 0.02222 -2.96587 D8 0.93833 0.00008 0.00000 0.02585 0.02585 0.96418 D9 2.95377 0.00012 0.00000 0.02651 0.02653 2.98030 D10 -1.21963 0.00012 0.00000 0.02392 0.02393 -1.19570 D11 2.69156 0.00003 0.00000 0.02925 0.02922 2.72078 D12 -1.57619 0.00007 0.00000 0.02991 0.02991 -1.54629 D13 0.53359 0.00007 0.00000 0.02731 0.02731 0.56090 D14 1.09861 -0.00009 0.00000 0.00785 0.00781 1.10641 D15 -1.12899 -0.00009 0.00000 0.00697 0.00693 -1.12206 D16 3.04710 -0.00010 0.00000 0.00644 0.00639 3.05348 D17 -3.13785 -0.00002 0.00000 0.01010 0.01009 -3.12776 D18 0.91774 -0.00002 0.00000 0.00922 0.00921 0.92696 D19 -1.18936 -0.00003 0.00000 0.00868 0.00867 -1.18069 D20 -1.01517 -0.00004 0.00000 0.01064 0.01064 -1.00453 D21 3.04043 -0.00004 0.00000 0.00975 0.00976 3.05019 D22 0.93332 -0.00005 0.00000 0.00922 0.00922 0.94254 D23 -0.58248 -0.00004 0.00000 -0.00511 -0.00508 -0.58756 D24 2.72893 -0.00005 0.00000 -0.00534 -0.00531 2.72362 D25 2.95333 0.00000 0.00000 0.00021 0.00022 2.95355 D26 -0.01844 -0.00001 0.00000 -0.00001 -0.00001 -0.01845 D27 1.14736 0.00008 0.00000 0.00237 0.00235 1.14972 D28 -1.82441 0.00007 0.00000 0.00214 0.00212 -1.82229 D29 2.94136 0.00004 0.00000 0.02231 0.02230 2.96366 D30 0.78013 0.00006 0.00000 0.02350 0.02351 0.80365 D31 -1.23659 0.00003 0.00000 0.02410 0.02409 -1.21251 D32 1.17138 -0.00004 0.00000 0.02205 0.02204 1.19342 D33 -0.98985 -0.00002 0.00000 0.02324 0.02325 -0.96660 D34 -3.00657 -0.00004 0.00000 0.02384 0.02382 -2.98275 D35 -0.59043 0.00003 0.00000 0.02692 0.02692 -0.56351 D36 -2.75166 0.00005 0.00000 0.02811 0.02813 -2.72353 D37 1.51480 0.00002 0.00000 0.02871 0.02871 1.54351 D38 1.11210 0.00007 0.00000 0.00913 0.00917 1.12128 D39 -1.11672 0.00007 0.00000 0.00942 0.00946 -1.10725 D40 -3.06220 0.00008 0.00000 0.00796 0.00801 -3.05419 D41 -0.93867 0.00001 0.00000 0.01072 0.01072 -0.92794 D42 3.11570 0.00001 0.00000 0.01100 0.01101 3.12671 D43 1.17022 0.00003 0.00000 0.00955 0.00956 1.17978 D44 -3.06275 0.00003 0.00000 0.01154 0.01153 -3.05123 D45 0.99161 0.00003 0.00000 0.01182 0.01181 1.00343 D46 -0.95387 0.00005 0.00000 0.01036 0.01037 -0.94351 D47 0.59265 0.00001 0.00000 -0.00464 -0.00467 0.58799 D48 -2.71785 0.00002 0.00000 -0.00527 -0.00530 -2.72314 D49 -2.95357 0.00000 0.00000 0.00005 0.00004 -2.95354 D50 0.01911 0.00001 0.00000 -0.00059 -0.00059 0.01852 D51 -1.15036 -0.00006 0.00000 0.00051 0.00052 -1.14984 D52 1.82232 -0.00006 0.00000 -0.00013 -0.00011 1.82221 D53 0.03748 -0.00007 0.00000 -0.03574 -0.03575 0.00173 D54 2.20038 -0.00003 0.00000 -0.03730 -0.03732 2.16306 D55 -2.05050 -0.00007 0.00000 -0.03870 -0.03869 -2.08919 D56 -2.12068 -0.00012 0.00000 -0.03870 -0.03869 -2.15936 D57 0.04223 -0.00008 0.00000 -0.04026 -0.04026 0.00197 D58 2.07454 -0.00012 0.00000 -0.04166 -0.04163 2.03290 D59 2.13236 -0.00007 0.00000 -0.03941 -0.03943 2.09293 D60 -1.98793 -0.00003 0.00000 -0.04097 -0.04100 -2.02892 D61 0.04438 -0.00007 0.00000 -0.04237 -0.04237 0.00201 D62 0.01412 0.00001 0.00000 -0.01346 -0.01347 0.00066 D63 1.78133 0.00002 0.00000 -0.00853 -0.00855 1.77277 D64 -1.85415 -0.00001 0.00000 -0.00803 -0.00804 -1.86220 D65 -1.76234 0.00001 0.00000 -0.00945 -0.00943 -1.77177 D66 0.00487 0.00001 0.00000 -0.00452 -0.00452 0.00035 D67 2.65257 -0.00001 0.00000 -0.00402 -0.00401 2.64856 D68 1.87064 0.00003 0.00000 -0.00768 -0.00767 1.86298 D69 -2.64534 0.00003 0.00000 -0.00274 -0.00275 -2.64809 D70 0.00237 0.00001 0.00000 -0.00224 -0.00224 0.00012 D71 1.94800 0.00000 0.00000 0.00113 0.00111 1.94911 D72 -1.20306 -0.00001 0.00000 0.00046 0.00044 -1.20263 D73 -2.69089 0.00002 0.00000 0.00329 0.00330 -2.68759 D74 0.44123 0.00002 0.00000 0.00262 0.00263 0.44386 D75 -0.00816 0.00000 0.00000 0.00239 0.00239 -0.00577 D76 3.12397 -0.00001 0.00000 0.00171 0.00172 3.12569 D77 -1.94912 -0.00001 0.00000 -0.00016 -0.00013 -1.94925 D78 1.20373 -0.00001 0.00000 -0.00123 -0.00121 1.20252 D79 0.00415 0.00000 0.00000 0.00141 0.00140 0.00556 D80 -3.12619 -0.00001 0.00000 0.00034 0.00033 -3.12586 D81 2.68572 -0.00003 0.00000 0.00150 0.00149 2.68722 D82 -0.44461 -0.00003 0.00000 0.00043 0.00042 -0.44419 D83 0.00611 -0.00001 0.00000 -0.00580 -0.00580 0.00031 D84 2.97856 0.00000 0.00000 -0.00554 -0.00553 2.97302 D85 -2.96731 -0.00002 0.00000 -0.00514 -0.00514 -2.97246 D86 0.00513 0.00000 0.00000 -0.00488 -0.00488 0.00026 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.065363 0.001800 NO RMS Displacement 0.014030 0.001200 NO Predicted change in Energy=-2.350757D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.720151 5.103348 -1.926203 2 6 0 -0.528146 1.588253 -1.741566 3 6 0 -2.941922 1.753951 -2.972206 4 6 0 -0.679423 0.645217 -2.885868 5 1 0 0.142314 0.810354 -3.632435 6 1 0 -0.540613 -0.397848 -2.484773 7 6 0 -2.034194 0.737259 -3.575518 8 1 0 -1.893676 0.946637 -4.669254 9 1 0 -2.551239 -0.260733 -3.505975 10 1 0 -3.861184 1.982788 -3.535950 11 1 0 0.485694 1.684132 -1.319474 12 6 0 -1.764977 3.451621 -3.611485 13 1 0 -1.980202 3.177318 -4.647307 14 6 0 -0.512755 3.366107 -2.972447 15 1 0 0.418416 3.013812 -3.423341 16 6 0 -2.517733 4.552502 -2.948764 17 8 0 -3.618657 5.056039 -3.104339 18 6 0 -0.491378 4.414015 -1.914505 19 8 0 0.327939 4.786287 -1.089936 20 6 0 -2.880022 2.016728 -1.605575 21 6 0 -1.637564 1.931239 -0.972096 22 1 0 -1.516595 2.282603 0.063909 23 1 0 -3.747405 2.436318 -1.073616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.716296 0.000000 3 C 3.715550 2.714451 0.000000 4 C 4.677499 1.490513 2.521041 0.000000 5 H 4.980944 2.151751 3.292232 1.122445 0.000000 6 H 5.653889 2.120639 3.260999 1.126113 1.800907 7 C 4.677776 2.521061 1.490509 1.522988 2.178478 8 H 4.983240 3.293585 2.151870 2.178470 2.288847 9 H 5.653295 3.259570 2.120493 2.170017 2.901456 10 H 4.112566 3.805865 1.102368 3.512165 4.172757 11 H 4.113989 1.102373 3.805910 2.211432 2.496234 12 C 2.360167 2.915216 2.162397 3.095294 3.257988 13 H 3.343893 3.616203 2.399342 3.347570 3.337298 14 C 2.360177 2.162422 2.915459 2.727364 2.719665 15 H 3.343807 2.399285 3.616994 2.665403 2.230512 16 C 1.408971 3.768627 2.830614 4.318589 4.641867 17 O 2.234853 4.840862 3.373309 5.304920 5.696458 18 C 1.408970 2.831288 3.768267 3.896504 4.042181 19 O 2.234847 3.374156 4.840455 4.624783 4.723009 20 C 3.312903 2.394452 1.393042 2.891855 3.833799 21 C 3.313520 1.393030 2.394415 2.496880 3.391424 22 H 3.458119 2.172301 3.395442 3.476071 4.310737 23 H 3.456835 3.395438 2.172343 3.988084 4.931655 6 7 8 9 10 6 H 0.000000 7 C 2.170018 0.000000 8 H 2.900065 1.122427 0.000000 9 H 2.259263 1.126127 1.800931 0.000000 10 H 4.218837 2.211515 2.495811 2.598122 0.000000 11 H 2.597281 3.512284 4.174485 4.217375 4.888487 12 C 4.193680 2.727916 2.722201 3.796170 2.560714 13 H 4.419364 2.665621 2.232467 3.667277 2.490002 14 C 3.795518 3.096661 3.261891 4.194525 3.666481 15 H 3.666071 3.349798 3.342346 4.421349 4.403483 16 C 5.350724 3.896499 4.043735 4.845496 2.958560 17 O 6.293099 4.624326 4.723526 5.437715 3.112873 18 C 4.845788 4.319465 4.645190 5.350614 4.460441 19 O 5.438310 5.305885 5.700001 6.292800 5.602798 20 C 3.475054 2.496626 3.391770 2.984367 2.165682 21 C 2.985991 2.891489 3.834581 3.472763 3.394185 22 H 3.825329 3.987659 4.932527 4.503678 4.306503 23 H 4.506371 3.475832 4.310925 3.823776 2.506337 11 12 13 14 15 11 H 0.000000 12 C 3.666450 0.000000 13 H 4.402808 1.092927 0.000000 14 C 2.560910 1.408454 2.234770 0.000000 15 H 2.489746 2.234788 2.697812 1.092930 0.000000 16 C 4.461245 1.489221 2.250582 2.329813 3.348695 17 O 5.603677 2.503494 2.931702 3.538346 4.535461 18 C 2.959898 2.329806 3.348763 1.489231 2.250528 19 O 3.114634 3.538340 4.535547 2.503503 2.931661 20 C 3.394189 2.706643 3.377688 3.048461 3.895913 21 C 2.165632 3.048635 3.895804 2.706557 3.377518 22 H 2.506208 3.864818 4.817780 3.376557 4.054608 23 H 4.306432 3.376631 4.055040 3.864328 4.817548 16 17 18 19 20 16 C 0.000000 17 O 1.220569 0.000000 18 C 2.279250 3.407018 0.000000 19 O 3.407014 4.439167 1.220567 0.000000 20 C 2.892327 3.468326 3.398241 4.269351 0.000000 21 C 3.398960 4.270312 2.892414 3.468197 1.397249 22 H 3.902681 4.706209 3.083523 3.316941 2.171819 23 H 3.083262 3.317129 3.901293 4.704365 1.100631 21 22 23 21 C 0.000000 22 H 1.100634 0.000000 23 H 2.171828 2.508805 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154863 0.000325 0.218516 2 6 0 -1.303653 -1.357406 0.296542 3 6 0 -1.303228 1.357045 0.297415 4 6 0 -2.401280 -0.761230 -0.516734 5 1 0 -2.350690 -1.143065 -1.571024 6 1 0 -3.376218 -1.130163 -0.090688 7 6 0 -2.401836 0.761757 -0.515181 8 1 0 -2.353600 1.145779 -1.568766 9 1 0 -3.376198 1.129096 -0.086415 10 1 0 -1.152819 2.444043 0.192401 11 1 0 -1.153802 -2.444444 0.191094 12 6 0 0.277167 0.704104 -1.026209 13 1 0 -0.142700 1.348666 -1.802573 14 6 0 0.277476 -0.704350 -1.026188 15 1 0 -0.141831 -1.349146 -1.802665 16 6 0 1.466744 1.139785 -0.243350 17 8 0 1.949046 2.219860 0.057668 18 6 0 1.467161 -1.139465 -0.243160 19 8 0 1.949836 -2.219308 0.058084 20 6 0 -0.846033 0.698019 1.436372 21 6 0 -0.846445 -0.699229 1.435970 22 1 0 -0.349739 -1.255379 2.245524 23 1 0 -0.348799 1.253426 2.246107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577482 0.8581182 0.6509787 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6230242409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001488 -0.000199 0.001029 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047416480E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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. Calling FoFJK, ICntrl= 100127 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 8 0.000000329 -0.000001656 -0.000001103 2 6 0.000023059 -0.000000468 0.000015810 3 6 -0.000026391 -0.000003274 -0.000002518 4 6 -0.000012707 -0.000017367 -0.000012714 5 1 -0.000007274 -0.000012601 -0.000005380 6 1 -0.000010217 0.000001656 0.000001118 7 6 0.000020229 -0.000011770 -0.000005538 8 1 0.000007387 0.000003989 0.000004516 9 1 0.000007250 -0.000000843 0.000000051 10 1 -0.000000381 -0.000002438 0.000000418 11 1 -0.000000113 0.000001336 -0.000000708 12 6 -0.000016521 0.000007207 -0.000010435 13 1 -0.000003666 0.000000303 -0.000000611 14 6 0.000015262 0.000012639 0.000007196 15 1 0.000004301 0.000002889 0.000003266 16 6 0.000005110 0.000004579 0.000006898 17 8 0.000002817 -0.000000472 0.000001401 18 6 -0.000007036 0.000005883 -0.000000502 19 8 -0.000002835 -0.000000158 -0.000001633 20 6 0.000001074 0.000007012 0.000001440 21 6 -0.000001000 0.000003158 0.000001582 22 1 -0.000000284 0.000000378 -0.000001795 23 1 0.000001608 0.000000017 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026391 RMS 0.000007991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028083 RMS 0.000005233 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06633 0.00127 0.00420 0.00818 0.00875 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05167 Eigenvalues --- 0.05806 0.07203 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10413 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30783 0.31500 0.31747 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37232 0.37824 0.38936 0.39523 0.40345 Eigenvalues --- 0.40588 0.44249 0.49746 0.53873 0.60803 Eigenvalues --- 0.67288 1.17461 1.18355 Eigenvectors required to have negative eigenvalues: R5 R9 R17 D69 D67 1 -0.57040 -0.57039 0.14521 0.13520 -0.13511 R23 R10 R6 D47 D23 1 -0.12682 0.12593 0.12592 0.11277 -0.11273 RFO step: Lambda0=1.271189098D-09 Lambda=-1.22860195D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069551 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R2 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R3 2.81666 0.00003 0.00000 0.00003 0.00003 2.81670 R4 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R5 4.08639 0.00002 0.00000 -0.00007 -0.00007 4.08632 R6 2.63244 0.00000 0.00000 0.00004 0.00004 2.63249 R7 2.81665 0.00002 0.00000 0.00004 0.00004 2.81670 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08634 0.00001 0.00000 -0.00002 -0.00002 4.08632 R10 2.63247 0.00000 0.00000 0.00002 0.00002 2.63249 R11 2.12111 0.00000 0.00000 -0.00003 -0.00003 2.12109 R12 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R13 2.87803 -0.00001 0.00000 -0.00004 -0.00004 2.87799 R14 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R15 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R16 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R17 2.66159 0.00002 0.00000 0.00007 0.00007 2.66166 R18 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.64042 0.00000 0.00000 -0.00001 -0.00001 2.64040 R24 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R25 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 A1 1.88434 0.00000 0.00000 0.00000 0.00000 1.88433 A2 2.02899 0.00001 0.00000 0.00008 0.00008 2.02907 A3 1.65479 0.00001 0.00000 0.00041 0.00041 1.65520 A4 2.09326 -0.00001 0.00000 -0.00024 -0.00024 2.09303 A5 1.71115 0.00000 0.00000 -0.00006 -0.00006 1.71110 A6 2.09386 0.00000 0.00000 0.00006 0.00006 2.09392 A7 1.68873 -0.00001 0.00000 -0.00012 -0.00012 1.68861 A8 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A9 1.65528 0.00001 0.00000 -0.00008 -0.00008 1.65520 A10 2.09290 -0.00001 0.00000 0.00013 0.00013 2.09302 A11 1.71097 0.00000 0.00000 0.00013 0.00013 1.71110 A12 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A13 1.68882 -0.00001 0.00000 -0.00021 -0.00021 1.68861 A14 1.92117 0.00001 0.00000 0.00013 0.00013 1.92130 A15 1.87557 0.00000 0.00000 -0.00011 -0.00011 1.87546 A16 1.98198 0.00000 0.00000 0.00002 0.00002 1.98199 A17 1.85765 0.00000 0.00000 0.00006 0.00006 1.85771 A18 1.91894 -0.00001 0.00000 -0.00004 -0.00004 1.91890 A19 1.90383 0.00000 0.00000 -0.00006 -0.00006 1.90377 A20 1.98196 0.00000 0.00000 0.00004 0.00004 1.98199 A21 1.92136 0.00000 0.00000 -0.00005 -0.00005 1.92130 A22 1.87537 0.00000 0.00000 0.00009 0.00009 1.87546 A23 1.91895 -0.00001 0.00000 -0.00005 -0.00005 1.91890 A24 1.90382 0.00000 0.00000 -0.00004 -0.00004 1.90377 A25 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A26 1.54676 0.00000 0.00000 -0.00005 -0.00005 1.54671 A27 1.87770 0.00000 0.00000 -0.00012 -0.00012 1.87757 A28 1.74537 0.00000 0.00000 0.00035 0.00035 1.74572 A29 2.20167 0.00000 0.00000 0.00003 0.00003 2.20170 A30 2.10337 0.00000 0.00000 -0.00008 -0.00008 2.10329 A31 1.86750 0.00000 0.00000 -0.00003 -0.00003 1.86748 A32 1.87743 0.00000 0.00000 0.00014 0.00014 1.87757 A33 1.54668 0.00000 0.00000 0.00004 0.00004 1.54671 A34 1.74594 0.00000 0.00000 -0.00023 -0.00023 1.74572 A35 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A36 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A37 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329 A38 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A39 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02839 A40 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A41 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A42 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A43 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35203 A44 2.06321 0.00000 0.00000 0.00006 0.00006 2.06326 A45 2.10721 0.00000 0.00000 -0.00004 -0.00004 2.10716 A46 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10013 A47 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A48 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A49 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 D1 0.00925 0.00000 0.00000 -0.00004 -0.00004 0.00921 D2 -3.12432 0.00000 0.00000 -0.00003 -0.00003 -3.12435 D3 -0.00917 0.00000 0.00000 -0.00004 -0.00004 -0.00921 D4 3.12437 0.00000 0.00000 -0.00002 -0.00002 3.12435 D5 -0.80599 0.00000 0.00000 0.00113 0.00113 -0.80486 D6 1.21013 0.00000 0.00000 0.00122 0.00122 1.21134 D7 -2.96587 0.00000 0.00000 0.00108 0.00108 -2.96480 D8 0.96418 0.00000 0.00000 0.00130 0.00130 0.96548 D9 2.98030 0.00001 0.00000 0.00138 0.00138 2.98168 D10 -1.19570 0.00001 0.00000 0.00124 0.00124 -1.19446 D11 2.72078 0.00000 0.00000 0.00136 0.00136 2.72214 D12 -1.54629 0.00000 0.00000 0.00144 0.00144 -1.54484 D13 0.56090 0.00000 0.00000 0.00130 0.00130 0.56220 D14 1.10641 -0.00001 0.00000 0.00032 0.00032 1.10674 D15 -1.12206 -0.00001 0.00000 0.00027 0.00027 -1.12178 D16 3.05348 -0.00001 0.00000 0.00026 0.00026 3.05375 D17 -3.12776 0.00000 0.00000 0.00048 0.00048 -3.12728 D18 0.92696 0.00000 0.00000 0.00043 0.00043 0.92739 D19 -1.18069 0.00000 0.00000 0.00042 0.00042 -1.18027 D20 -1.00453 0.00000 0.00000 0.00051 0.00051 -1.00402 D21 3.05019 0.00000 0.00000 0.00046 0.00046 3.05064 D22 0.94254 0.00000 0.00000 0.00045 0.00045 0.94299 D23 -0.58756 0.00000 0.00000 -0.00021 -0.00021 -0.58778 D24 2.72362 0.00000 0.00000 -0.00023 -0.00023 2.72339 D25 2.95355 0.00000 0.00000 0.00002 0.00002 2.95357 D26 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D27 1.14972 0.00001 0.00000 0.00015 0.00015 1.14986 D28 -1.82229 0.00000 0.00000 0.00013 0.00013 -1.82216 D29 2.96366 0.00000 0.00000 0.00113 0.00113 2.96479 D30 0.80365 0.00000 0.00000 0.00121 0.00121 0.80486 D31 -1.21251 0.00000 0.00000 0.00116 0.00116 -1.21134 D32 1.19342 0.00000 0.00000 0.00104 0.00104 1.19446 D33 -0.96660 0.00000 0.00000 0.00112 0.00112 -0.96548 D34 -2.98275 -0.00001 0.00000 0.00107 0.00107 -2.98168 D35 -0.56351 0.00000 0.00000 0.00130 0.00130 -0.56221 D36 -2.72353 0.00000 0.00000 0.00139 0.00139 -2.72214 D37 1.54351 0.00000 0.00000 0.00134 0.00134 1.54484 D38 1.12128 0.00001 0.00000 0.00051 0.00051 1.12178 D39 -1.10725 0.00001 0.00000 0.00052 0.00052 -1.10674 D40 -3.05419 0.00001 0.00000 0.00044 0.00044 -3.05374 D41 -0.92794 0.00000 0.00000 0.00056 0.00056 -0.92739 D42 3.12671 0.00000 0.00000 0.00057 0.00057 3.12728 D43 1.17978 0.00000 0.00000 0.00049 0.00049 1.18027 D44 -3.05123 0.00000 0.00000 0.00058 0.00058 -3.05064 D45 1.00343 0.00000 0.00000 0.00059 0.00059 1.00402 D46 -0.94351 0.00000 0.00000 0.00052 0.00052 -0.94299 D47 0.58799 0.00000 0.00000 -0.00021 -0.00021 0.58778 D48 -2.72314 0.00000 0.00000 -0.00024 -0.00024 -2.72338 D49 -2.95354 0.00000 0.00000 -0.00004 -0.00004 -2.95357 D50 0.01852 0.00000 0.00000 -0.00007 -0.00007 0.01845 D51 -1.14984 -0.00001 0.00000 -0.00002 -0.00002 -1.14986 D52 1.82221 0.00000 0.00000 -0.00005 -0.00005 1.82216 D53 0.00173 0.00000 0.00000 -0.00173 -0.00173 0.00000 D54 2.16306 0.00000 0.00000 -0.00181 -0.00181 2.16125 D55 -2.08919 0.00000 0.00000 -0.00184 -0.00184 -2.09103 D56 -2.15936 -0.00001 0.00000 -0.00189 -0.00188 -2.16125 D57 0.00197 -0.00001 0.00000 -0.00197 -0.00197 0.00000 D58 2.03290 -0.00001 0.00000 -0.00200 -0.00200 2.03091 D59 2.09293 0.00000 0.00000 -0.00190 -0.00190 2.09103 D60 -2.02892 0.00000 0.00000 -0.00198 -0.00198 -2.03090 D61 0.00201 0.00000 0.00000 -0.00201 -0.00201 0.00000 D62 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 D63 1.77277 0.00000 0.00000 -0.00049 -0.00049 1.77228 D64 -1.86220 0.00000 0.00000 -0.00046 -0.00046 -1.86265 D65 -1.77177 0.00000 0.00000 -0.00051 -0.00051 -1.77228 D66 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D67 2.64856 0.00000 0.00000 -0.00031 -0.00031 2.64825 D68 1.86298 0.00000 0.00000 -0.00032 -0.00032 1.86265 D69 -2.64809 0.00000 0.00000 -0.00016 -0.00016 -2.64825 D70 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D71 1.94911 0.00000 0.00000 0.00010 0.00010 1.94921 D72 -1.20263 0.00000 0.00000 0.00009 0.00009 -1.20254 D73 -2.68759 0.00000 0.00000 0.00024 0.00024 -2.68735 D74 0.44386 0.00000 0.00000 0.00023 0.00023 0.44409 D75 -0.00577 0.00000 0.00000 0.00011 0.00011 -0.00566 D76 3.12569 0.00000 0.00000 0.00009 0.00009 3.12578 D77 -1.94925 0.00000 0.00000 0.00004 0.00004 -1.94921 D78 1.20252 0.00000 0.00000 0.00002 0.00002 1.20254 D79 0.00556 0.00000 0.00000 0.00010 0.00010 0.00566 D80 -3.12586 0.00000 0.00000 0.00008 0.00008 -3.12578 D81 2.68722 0.00000 0.00000 0.00013 0.00013 2.68735 D82 -0.44419 0.00000 0.00000 0.00011 0.00011 -0.44409 D83 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D84 2.97302 0.00000 0.00000 -0.00029 -0.00029 2.97273 D85 -2.97246 0.00000 0.00000 -0.00028 -0.00028 -2.97273 D86 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003452 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-6.079450D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.719888 5.103353 -1.925919 2 6 0 -0.528051 1.588497 -1.741598 3 6 0 -2.941878 1.753670 -2.972355 4 6 0 -0.679456 0.644763 -2.885332 5 1 0 0.142819 0.808527 -3.631586 6 1 0 -0.541883 -0.398100 -2.483276 7 6 0 -2.033721 0.737432 -3.575841 8 1 0 -1.892376 0.947788 -4.669285 9 1 0 -2.550766 -0.260637 -3.507558 10 1 0 -3.861248 1.982135 -3.536068 11 1 0 0.485795 1.684676 -1.319608 12 6 0 -1.765491 3.451808 -3.611384 13 1 0 -1.981092 3.177853 -4.647222 14 6 0 -0.513022 3.366104 -2.972779 15 1 0 0.417941 3.013692 -3.424009 16 6 0 -2.517915 4.552643 -2.948192 17 8 0 -3.618886 5.056243 -3.103237 18 6 0 -0.491157 4.413956 -1.914794 19 8 0 0.328527 4.786129 -1.090541 20 6 0 -2.880011 2.016580 -1.605737 21 6 0 -1.637543 1.931560 -0.972230 22 1 0 -1.516645 2.283308 0.063649 23 1 0 -3.747524 2.435963 -1.073826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.716001 0.000000 3 C 3.716001 2.714518 0.000000 4 C 4.677819 1.490531 2.521071 0.000000 5 H 4.982420 2.151853 3.292907 1.122430 0.000000 6 H 5.653700 2.120576 3.260259 1.126117 1.800939 7 C 4.677820 2.521071 1.490531 1.522966 2.178414 8 H 4.982422 3.292908 2.151853 2.178414 2.288718 9 H 5.653700 3.260258 2.120576 2.169957 2.900671 10 H 4.113393 3.805953 1.102366 3.512239 4.173611 11 H 4.113393 1.102366 3.805953 2.211498 2.496100 12 C 2.360185 2.915354 2.162387 3.096147 3.260213 13 H 3.343840 3.616632 2.399289 3.348889 3.340093 14 C 2.360185 2.162387 2.915354 2.727828 2.721278 15 H 3.343840 2.399289 3.616632 2.665760 2.231935 16 C 1.408961 3.768500 2.831003 4.319191 4.643807 17 O 2.234835 4.840721 3.373789 5.305552 5.698479 18 C 1.408961 2.831003 3.768500 3.896693 4.043318 19 O 2.234835 3.373789 4.840721 4.624740 4.723634 20 C 3.313091 2.394459 1.393052 2.891658 3.834183 21 C 3.313091 1.393052 2.394459 2.496745 3.391617 22 H 3.457216 2.172326 3.395457 3.475947 4.310866 23 H 3.457216 3.395457 2.172326 3.987855 4.932084 6 7 8 9 10 6 H 0.000000 7 C 2.169957 0.000000 8 H 2.900670 1.122430 0.000000 9 H 2.259128 1.126117 1.800939 0.000000 10 H 4.218066 2.211498 2.496100 2.597730 0.000000 11 H 2.597730 3.512239 4.173612 4.218065 4.888555 12 C 4.194239 2.727828 2.721281 3.796009 2.560822 13 H 4.420568 2.665761 2.231938 3.666957 2.489858 14 C 3.796008 3.096147 3.260215 4.194239 3.666509 15 H 3.666956 3.348889 3.340095 4.420569 4.403195 16 C 5.350767 3.896694 4.043320 4.845785 2.959333 17 O 6.293024 4.624740 4.723636 5.438158 3.113875 18 C 4.845785 4.319191 4.643809 5.350767 4.460919 19 O 5.438157 5.305552 5.698481 6.293024 5.603320 20 C 3.473845 2.496745 3.391617 2.985137 2.165685 21 C 2.985138 2.891658 3.834183 3.473843 3.394213 22 H 3.824518 3.987855 4.932084 4.504951 4.306487 23 H 4.504953 3.475946 4.310866 3.824517 2.506298 11 12 13 14 15 11 H 0.000000 12 C 3.666509 0.000000 13 H 4.403195 1.092929 0.000000 14 C 2.560822 1.408489 2.234822 0.000000 15 H 2.489858 2.234822 2.697880 1.092929 0.000000 16 C 4.460919 1.489229 2.250540 2.329823 3.348734 17 O 5.603320 2.503497 2.931656 3.538358 4.535512 18 C 2.959333 2.329823 3.348734 1.489229 2.250540 19 O 3.113875 3.538358 4.535512 2.503497 2.931656 20 C 3.394213 2.706411 3.377461 3.048386 3.895746 21 C 2.165685 3.048386 3.895746 2.706411 3.377461 22 H 2.506297 3.864348 4.817492 3.376330 4.054608 23 H 4.306487 3.376329 4.054607 3.864348 4.817492 16 17 18 19 20 16 C 0.000000 17 O 1.220568 0.000000 18 C 2.279232 3.406995 0.000000 19 O 3.406995 4.439141 1.220568 0.000000 20 C 2.892217 3.468140 3.398464 4.269724 0.000000 21 C 3.398464 4.269724 2.892217 3.468140 1.397242 22 H 3.901745 4.705077 3.083103 3.316764 2.171811 23 H 3.083103 3.316764 3.901745 4.705077 1.100631 21 22 23 21 C 0.000000 22 H 1.100631 0.000000 23 H 2.171811 2.508780 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154905 0.000000 0.218486 2 6 0 -1.303470 -1.357259 0.296931 3 6 0 -1.303470 1.357259 0.296931 4 6 0 -2.401732 -0.761483 -0.515815 5 1 0 -2.352541 -1.144359 -1.569776 6 1 0 -3.376311 -1.129565 -0.088204 7 6 0 -2.401733 0.761483 -0.515814 8 1 0 -2.352544 1.144359 -1.569776 9 1 0 -3.376312 1.129564 -0.088202 10 1 0 -1.153387 2.444277 0.191687 11 1 0 -1.153387 -2.444277 0.191688 12 6 0 0.277316 0.704245 -1.026173 13 1 0 -0.142231 1.348940 -1.802603 14 6 0 0.277316 -0.704245 -1.026173 15 1 0 -0.142231 -1.348940 -1.802602 16 6 0 1.466982 1.139616 -0.243260 17 8 0 1.949485 2.219570 0.057863 18 6 0 1.466982 -1.139616 -0.243260 19 8 0 1.949485 -2.219570 0.057863 20 6 0 -0.846100 0.698621 1.436054 21 6 0 -0.846100 -0.698621 1.436054 22 1 0 -0.349003 -1.254390 2.245625 23 1 0 -0.349003 1.254390 2.245625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578006 0.8580959 0.6509523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6220998816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 -0.000018 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048024888E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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. Calling FoFJK, ICntrl= 100127 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 8 0.000000009 -0.000000004 0.000000000 2 6 0.000000084 0.000000027 0.000000007 3 6 -0.000000039 0.000000014 -0.000000059 4 6 -0.000000041 -0.000000060 -0.000000024 5 1 -0.000000021 -0.000000025 -0.000000016 6 1 -0.000000014 0.000000003 -0.000000007 7 6 0.000000044 -0.000000025 -0.000000012 8 1 0.000000012 0.000000003 0.000000009 9 1 0.000000017 -0.000000002 0.000000014 10 1 0.000000001 -0.000000001 -0.000000001 11 1 -0.000000001 -0.000000002 0.000000001 12 6 -0.000000088 -0.000000011 -0.000000030 13 1 -0.000000003 0.000000004 -0.000000005 14 6 0.000000065 0.000000005 0.000000057 15 1 0.000000013 0.000000019 0.000000004 16 6 0.000000010 0.000000006 0.000000009 17 8 0.000000006 0.000000002 0.000000005 18 6 -0.000000023 0.000000020 -0.000000001 19 8 -0.000000004 -0.000000003 -0.000000006 20 6 0.000000025 0.000000017 0.000000052 21 6 -0.000000053 0.000000015 0.000000010 22 1 -0.000000002 -0.000000002 -0.000000002 23 1 0.000000003 -0.000000001 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000088 RMS 0.000000027 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000080 RMS 0.000000015 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49745 0.53870 0.60800 Eigenvalues --- 0.67286 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R9 R5 R17 D67 D69 1 -0.57041 -0.57041 0.14524 -0.13514 0.13514 R23 R10 R6 D47 D23 1 -0.12683 0.12595 0.12595 0.11274 -0.11274 RFO step: Lambda0=1.419003803D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R2 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R5 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R6 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R7 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R10 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R11 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R14 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R17 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R24 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R25 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A2 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A3 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A4 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A5 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A6 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A7 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A8 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A9 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A10 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A11 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A12 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A13 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A14 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A15 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A16 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A17 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A18 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A19 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A20 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A21 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A22 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A25 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A26 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A27 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A28 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A29 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A30 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A31 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A32 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A33 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A34 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A35 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A36 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A37 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A38 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A39 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A40 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A41 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A42 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A45 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A46 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A47 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A48 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A49 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 D1 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D2 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D3 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D4 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D5 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D6 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D7 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D8 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D9 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D10 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D11 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D12 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D13 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D14 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D15 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D16 3.05375 0.00000 0.00000 0.00000 0.00000 3.05374 D17 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D18 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D19 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D20 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D21 3.05064 0.00000 0.00000 0.00000 0.00000 3.05064 D22 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D23 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D24 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D25 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D26 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D27 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D28 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D29 2.96479 0.00000 0.00000 0.00000 0.00000 2.96480 D30 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D31 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D32 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D33 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D34 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D35 -0.56221 0.00000 0.00000 0.00000 0.00000 -0.56220 D36 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D37 1.54484 0.00000 0.00000 0.00000 0.00000 1.54484 D38 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D39 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D40 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D41 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D42 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D43 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D44 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D45 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D46 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D47 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D48 -2.72338 0.00000 0.00000 0.00000 0.00000 -2.72339 D49 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D50 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D51 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D52 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D55 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D56 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D59 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D60 -2.03090 0.00000 0.00000 0.00000 0.00000 -2.03091 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D64 -1.86265 0.00000 0.00000 0.00000 0.00000 -1.86266 D65 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D68 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 D69 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D72 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D73 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D74 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D75 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D76 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D77 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D78 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D79 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D80 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D81 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D82 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D85 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.358507D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.409 -DE/DX = 0.0 ! ! R2 R(1,18) 1.409 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,11) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,14) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,21) 1.3931 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,12) 2.1624 -DE/DX = 0.0 ! ! R10 R(3,20) 1.3931 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1224 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1261 -DE/DX = 0.0 ! ! R13 R(4,7) 1.523 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1261 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0929 -DE/DX = 0.0 ! ! R17 R(12,14) 1.4085 -DE/DX = 0.0 ! ! R18 R(12,16) 1.4892 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0929 -DE/DX = 0.0 ! ! R20 R(14,18) 1.4892 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2206 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3972 -DE/DX = 0.0 ! ! R24 R(20,23) 1.1006 -DE/DX = 0.0 ! ! R25 R(21,22) 1.1006 -DE/DX = 0.0 ! ! A1 A(16,1,18) 107.9643 -DE/DX = 0.0 ! ! A2 A(4,2,11) 116.2572 -DE/DX = 0.0 ! ! A3 A(4,2,14) 94.836 -DE/DX = 0.0 ! ! A4 A(4,2,21) 119.9215 -DE/DX = 0.0 ! ! A5 A(11,2,14) 98.0385 -DE/DX = 0.0 ! ! A6 A(11,2,21) 119.9727 -DE/DX = 0.0 ! ! A7 A(14,2,21) 96.7503 -DE/DX = 0.0 ! ! A8 A(7,3,10) 116.2572 -DE/DX = 0.0 ! ! A9 A(7,3,12) 94.836 -DE/DX = 0.0 ! ! A10 A(7,3,20) 119.9215 -DE/DX = 0.0 ! ! A11 A(10,3,12) 98.0385 -DE/DX = 0.0 ! ! A12 A(10,3,20) 119.9727 -DE/DX = 0.0 ! ! A13 A(12,3,20) 96.7502 -DE/DX = 0.0 ! ! A14 A(2,4,5) 110.0826 -DE/DX = 0.0 ! ! A15 A(2,4,6) 107.456 -DE/DX = 0.0 ! ! A16 A(2,4,7) 113.5599 -DE/DX = 0.0 ! ! A17 A(5,4,6) 106.4387 -DE/DX = 0.0 ! ! A18 A(5,4,7) 109.9447 -DE/DX = 0.0 ! ! A19 A(6,4,7) 109.0782 -DE/DX = 0.0 ! ! A20 A(3,7,4) 113.5599 -DE/DX = 0.0 ! ! A21 A(3,7,8) 110.0826 -DE/DX = 0.0 ! ! A22 A(3,7,9) 107.456 -DE/DX = 0.0 ! ! A23 A(4,7,8) 109.9447 -DE/DX = 0.0 ! ! A24 A(4,7,9) 109.0782 -DE/DX = 0.0 ! ! A25 A(8,7,9) 106.4387 -DE/DX = 0.0 ! ! A26 A(3,12,13) 88.6201 -DE/DX = 0.0 ! ! A27 A(3,12,14) 107.577 -DE/DX = 0.0 ! ! A28 A(3,12,16) 100.0222 -DE/DX = 0.0 ! ! A29 A(13,12,14) 126.1484 -DE/DX = 0.0 ! ! A30 A(13,12,16) 120.5096 -DE/DX = 0.0 ! ! A31 A(14,12,16) 106.9985 -DE/DX = 0.0 ! ! A32 A(2,14,12) 107.577 -DE/DX = 0.0 ! ! A33 A(2,14,15) 88.6201 -DE/DX = 0.0 ! ! A34 A(2,14,18) 100.0222 -DE/DX = 0.0 ! ! A35 A(12,14,15) 126.1484 -DE/DX = 0.0 ! ! A36 A(12,14,18) 106.9985 -DE/DX = 0.0 ! ! A37 A(15,14,18) 120.5096 -DE/DX = 0.0 ! ! A38 A(1,16,12) 109.0179 -DE/DX = 0.0 ! ! A39 A(1,16,17) 116.2183 -DE/DX = 0.0 ! ! A40 A(12,16,17) 134.7616 -DE/DX = 0.0 ! ! A41 A(1,18,14) 109.0179 -DE/DX = 0.0 ! ! A42 A(1,18,19) 116.2183 -DE/DX = 0.0 ! ! A43 A(14,18,19) 134.7616 -DE/DX = 0.0 ! ! A44 A(3,20,21) 118.2163 -DE/DX = 0.0 ! ! A45 A(3,20,23) 120.7315 -DE/DX = 0.0 ! ! A46 A(21,20,23) 120.3283 -DE/DX = 0.0 ! ! A47 A(2,21,20) 118.2163 -DE/DX = 0.0 ! ! A48 A(2,21,22) 120.7315 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.3283 -DE/DX = 0.0 ! ! D1 D(18,1,16,12) 0.5275 -DE/DX = 0.0 ! ! D2 D(18,1,16,17) -179.0119 -DE/DX = 0.0 ! ! D3 D(16,1,18,14) -0.5275 -DE/DX = 0.0 ! ! D4 D(16,1,18,19) 179.0119 -DE/DX = 0.0 ! ! D5 D(11,2,4,5) -46.115 -DE/DX = 0.0 ! ! D6 D(11,2,4,6) 69.4048 -DE/DX = 0.0 ! ! D7 D(11,2,4,7) -169.8703 -DE/DX = 0.0 ! ! D8 D(14,2,4,5) 55.318 -DE/DX = 0.0 ! ! D9 D(14,2,4,6) 170.8377 -DE/DX = 0.0 ! ! D10 D(14,2,4,7) -68.4373 -DE/DX = 0.0 ! ! D11 D(21,2,4,5) 155.9672 -DE/DX = 0.0 ! ! D12 D(21,2,4,6) -88.5131 -DE/DX = 0.0 ! ! D13 D(21,2,4,7) 32.2119 -DE/DX = 0.0 ! ! D14 D(4,2,14,12) 63.4114 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -64.2734 -DE/DX = 0.0 ! ! D16 D(4,2,14,18) 174.9667 -DE/DX = 0.0 ! ! D17 D(11,2,14,12) -179.1798 -DE/DX = 0.0 ! ! D18 D(11,2,14,15) 53.1354 -DE/DX = 0.0 ! ! D19 D(11,2,14,18) -67.6245 -DE/DX = 0.0 ! ! D20 D(21,2,14,12) -57.5262 -DE/DX = 0.0 ! ! D21 D(21,2,14,15) 174.7891 -DE/DX = 0.0 ! ! D22 D(21,2,14,18) 54.0291 -DE/DX = 0.0 ! ! D23 D(4,2,21,20) -33.6771 -DE/DX = 0.0 ! ! D24 D(4,2,21,22) 156.0385 -DE/DX = 0.0 ! ! D25 D(11,2,21,20) 169.2274 -DE/DX = 0.0 ! ! D26 D(11,2,21,22) -1.0571 -DE/DX = 0.0 ! ! D27 D(14,2,21,20) 65.8822 -DE/DX = 0.0 ! ! D28 D(14,2,21,22) -104.4022 -DE/DX = 0.0 ! ! D29 D(10,3,7,4) 169.8702 -DE/DX = 0.0 ! ! D30 D(10,3,7,8) 46.1149 -DE/DX = 0.0 ! ! D31 D(10,3,7,9) -69.4048 -DE/DX = 0.0 ! ! D32 D(12,3,7,4) 68.4372 -DE/DX = 0.0 ! ! D33 D(12,3,7,8) -55.3181 -DE/DX = 0.0 ! ! D34 D(12,3,7,9) -170.8378 -DE/DX = 0.0 ! ! D35 D(20,3,7,4) -32.212 -DE/DX = 0.0 ! ! D36 D(20,3,7,8) -155.9673 -DE/DX = 0.0 ! ! D37 D(20,3,7,9) 88.513 -DE/DX = 0.0 ! ! D38 D(7,3,12,13) 64.2734 -DE/DX = 0.0 ! ! D39 D(7,3,12,14) -63.4113 -DE/DX = 0.0 ! ! D40 D(7,3,12,16) -174.9667 -DE/DX = 0.0 ! ! D41 D(10,3,12,13) -53.1354 -DE/DX = 0.0 ! ! D42 D(10,3,12,14) 179.1798 -DE/DX = 0.0 ! ! D43 D(10,3,12,16) 67.6245 -DE/DX = 0.0 ! ! D44 D(20,3,12,13) -174.7891 -DE/DX = 0.0 ! ! D45 D(20,3,12,14) 57.5262 -DE/DX = 0.0 ! ! D46 D(20,3,12,16) -54.0291 -DE/DX = 0.0 ! ! D47 D(7,3,20,21) 33.6771 -DE/DX = 0.0 ! ! D48 D(7,3,20,23) -156.0385 -DE/DX = 0.0 ! ! D49 D(10,3,20,21) -169.2274 -DE/DX = 0.0 ! ! D50 D(10,3,20,23) 1.0571 -DE/DX = 0.0 ! ! D51 D(12,3,20,21) -65.8822 -DE/DX = 0.0 ! ! D52 D(12,3,20,23) 104.4022 -DE/DX = 0.0 ! ! D53 D(2,4,7,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,4,7,8) 123.8304 -DE/DX = 0.0 ! ! D55 D(2,4,7,9) -119.8072 -DE/DX = 0.0 ! ! D56 D(5,4,7,3) -123.8303 -DE/DX = 0.0 ! ! D57 D(5,4,7,8) 0.0001 -DE/DX = 0.0 ! ! D58 D(5,4,7,9) 116.3624 -DE/DX = 0.0 ! ! D59 D(6,4,7,3) 119.8074 -DE/DX = 0.0 ! ! D60 D(6,4,7,8) -116.3623 -DE/DX = 0.0 ! ! D61 D(6,4,7,9) 0.0001 -DE/DX = 0.0 ! ! D62 D(3,12,14,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,12,14,15) 101.5442 -DE/DX = 0.0 ! ! D64 D(3,12,14,18) -106.7223 -DE/DX = 0.0 ! ! D65 D(13,12,14,2) -101.5443 -DE/DX = 0.0 ! ! D66 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D67 D(13,12,14,18) 151.7335 -DE/DX = 0.0 ! ! D68 D(16,12,14,2) 106.7223 -DE/DX = 0.0 ! ! D69 D(16,12,14,15) -151.7335 -DE/DX = 0.0 ! ! D70 D(16,12,14,18) 0.0 -DE/DX = 0.0 ! ! D71 D(3,12,16,1) 111.6816 -DE/DX = 0.0 ! ! D72 D(3,12,16,17) -68.9003 -DE/DX = 0.0 ! ! D73 D(13,12,16,1) -153.9738 -DE/DX = 0.0 ! ! D74 D(13,12,16,17) 25.4443 -DE/DX = 0.0 ! ! D75 D(14,12,16,1) -0.3244 -DE/DX = 0.0 ! ! D76 D(14,12,16,17) 179.0937 -DE/DX = 0.0 ! ! D77 D(2,14,18,1) -111.6816 -DE/DX = 0.0 ! ! D78 D(2,14,18,19) 68.9003 -DE/DX = 0.0 ! ! D79 D(12,14,18,1) 0.3244 -DE/DX = 0.0 ! ! D80 D(12,14,18,19) -179.0937 -DE/DX = 0.0 ! ! D81 D(15,14,18,1) 153.9738 -DE/DX = 0.0 ! ! D82 D(15,14,18,19) -25.4443 -DE/DX = 0.0 ! ! D83 D(3,20,21,2) 0.0 -DE/DX = 0.0 ! ! D84 D(3,20,21,22) 170.3251 -DE/DX = 0.0 ! ! D85 D(23,20,21,2) -170.325 -DE/DX = 0.0 ! ! D86 D(23,20,21,22) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.719888 5.103353 -1.925919 2 6 0 -0.528051 1.588497 -1.741598 3 6 0 -2.941878 1.753670 -2.972355 4 6 0 -0.679456 0.644763 -2.885332 5 1 0 0.142819 0.808527 -3.631586 6 1 0 -0.541883 -0.398100 -2.483276 7 6 0 -2.033721 0.737432 -3.575841 8 1 0 -1.892376 0.947788 -4.669285 9 1 0 -2.550766 -0.260637 -3.507558 10 1 0 -3.861248 1.982135 -3.536068 11 1 0 0.485795 1.684676 -1.319608 12 6 0 -1.765491 3.451808 -3.611384 13 1 0 -1.981092 3.177853 -4.647222 14 6 0 -0.513022 3.366104 -2.972779 15 1 0 0.417941 3.013692 -3.424009 16 6 0 -2.517915 4.552643 -2.948192 17 8 0 -3.618886 5.056243 -3.103237 18 6 0 -0.491157 4.413956 -1.914794 19 8 0 0.328527 4.786129 -1.090541 20 6 0 -2.880011 2.016580 -1.605737 21 6 0 -1.637543 1.931560 -0.972230 22 1 0 -1.516645 2.283308 0.063649 23 1 0 -3.747524 2.435963 -1.073826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.716001 0.000000 3 C 3.716001 2.714518 0.000000 4 C 4.677819 1.490531 2.521071 0.000000 5 H 4.982420 2.151853 3.292907 1.122430 0.000000 6 H 5.653700 2.120576 3.260259 1.126117 1.800939 7 C 4.677820 2.521071 1.490531 1.522966 2.178414 8 H 4.982422 3.292908 2.151853 2.178414 2.288718 9 H 5.653700 3.260258 2.120576 2.169957 2.900671 10 H 4.113393 3.805953 1.102366 3.512239 4.173611 11 H 4.113393 1.102366 3.805953 2.211498 2.496100 12 C 2.360185 2.915354 2.162387 3.096147 3.260213 13 H 3.343840 3.616632 2.399289 3.348889 3.340093 14 C 2.360185 2.162387 2.915354 2.727828 2.721278 15 H 3.343840 2.399289 3.616632 2.665760 2.231935 16 C 1.408961 3.768500 2.831003 4.319191 4.643807 17 O 2.234835 4.840721 3.373789 5.305552 5.698479 18 C 1.408961 2.831003 3.768500 3.896693 4.043318 19 O 2.234835 3.373789 4.840721 4.624740 4.723634 20 C 3.313091 2.394459 1.393052 2.891658 3.834183 21 C 3.313091 1.393052 2.394459 2.496745 3.391617 22 H 3.457216 2.172326 3.395457 3.475947 4.310866 23 H 3.457216 3.395457 2.172326 3.987855 4.932084 6 7 8 9 10 6 H 0.000000 7 C 2.169957 0.000000 8 H 2.900670 1.122430 0.000000 9 H 2.259128 1.126117 1.800939 0.000000 10 H 4.218066 2.211498 2.496100 2.597730 0.000000 11 H 2.597730 3.512239 4.173612 4.218065 4.888555 12 C 4.194239 2.727828 2.721281 3.796009 2.560822 13 H 4.420568 2.665761 2.231938 3.666957 2.489858 14 C 3.796008 3.096147 3.260215 4.194239 3.666509 15 H 3.666956 3.348889 3.340095 4.420569 4.403195 16 C 5.350767 3.896694 4.043320 4.845785 2.959333 17 O 6.293024 4.624740 4.723636 5.438158 3.113875 18 C 4.845785 4.319191 4.643809 5.350767 4.460919 19 O 5.438157 5.305552 5.698481 6.293024 5.603320 20 C 3.473845 2.496745 3.391617 2.985137 2.165685 21 C 2.985138 2.891658 3.834183 3.473843 3.394213 22 H 3.824518 3.987855 4.932084 4.504951 4.306487 23 H 4.504953 3.475946 4.310866 3.824517 2.506298 11 12 13 14 15 11 H 0.000000 12 C 3.666509 0.000000 13 H 4.403195 1.092929 0.000000 14 C 2.560822 1.408489 2.234822 0.000000 15 H 2.489858 2.234822 2.697880 1.092929 0.000000 16 C 4.460919 1.489229 2.250540 2.329823 3.348734 17 O 5.603320 2.503497 2.931656 3.538358 4.535512 18 C 2.959333 2.329823 3.348734 1.489229 2.250540 19 O 3.113875 3.538358 4.535512 2.503497 2.931656 20 C 3.394213 2.706411 3.377461 3.048386 3.895746 21 C 2.165685 3.048386 3.895746 2.706411 3.377461 22 H 2.506297 3.864348 4.817492 3.376330 4.054608 23 H 4.306487 3.376329 4.054607 3.864348 4.817492 16 17 18 19 20 16 C 0.000000 17 O 1.220568 0.000000 18 C 2.279232 3.406995 0.000000 19 O 3.406995 4.439141 1.220568 0.000000 20 C 2.892217 3.468140 3.398464 4.269724 0.000000 21 C 3.398464 4.269724 2.892217 3.468140 1.397242 22 H 3.901745 4.705077 3.083103 3.316764 2.171811 23 H 3.083103 3.316764 3.901745 4.705077 1.100631 21 22 23 21 C 0.000000 22 H 1.100631 0.000000 23 H 2.171811 2.508780 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154905 0.000000 0.218486 2 6 0 -1.303470 -1.357259 0.296931 3 6 0 -1.303470 1.357259 0.296931 4 6 0 -2.401732 -0.761483 -0.515815 5 1 0 -2.352541 -1.144359 -1.569776 6 1 0 -3.376311 -1.129565 -0.088204 7 6 0 -2.401733 0.761483 -0.515814 8 1 0 -2.352544 1.144359 -1.569776 9 1 0 -3.376312 1.129564 -0.088202 10 1 0 -1.153387 2.444277 0.191687 11 1 0 -1.153387 -2.444277 0.191688 12 6 0 0.277316 0.704245 -1.026173 13 1 0 -0.142231 1.348940 -1.802603 14 6 0 0.277316 -0.704245 -1.026173 15 1 0 -0.142231 -1.348940 -1.802602 16 6 0 1.466982 1.139616 -0.243260 17 8 0 1.949485 2.219570 0.057863 18 6 0 1.466982 -1.139616 -0.243260 19 8 0 1.949485 -2.219570 0.057863 20 6 0 -0.846100 0.698621 1.436054 21 6 0 -0.846100 -0.698621 1.436054 22 1 0 -0.349003 -1.254390 2.245625 23 1 0 -0.349003 1.254390 2.245625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578006 0.8580959 0.6509523 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083420 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.206894 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826732 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265265 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265265 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150354 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.150354 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847285 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847285 Mulliken charges: 1 1 O -0.258664 2 C -0.083420 3 C -0.083420 4 C -0.140039 5 H 0.090103 6 H 0.099378 7 C -0.140039 8 H 0.090103 9 H 0.099378 10 H 0.138724 11 H 0.138724 12 C -0.206894 13 H 0.173268 14 C -0.206894 15 H 0.173268 16 C 0.321116 17 O -0.265265 18 C 0.321116 19 O -0.265265 20 C -0.150354 21 C -0.150354 22 H 0.152715 23 H 0.152715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258664 2 C 0.055304 3 C 0.055304 4 C 0.049443 7 C 0.049443 12 C -0.033626 14 C -0.033626 16 C 0.321116 17 O -0.265265 18 C 0.321116 19 O -0.265265 20 C 0.002361 21 C 0.002361 APT charges: 1 1 O -0.809748 2 C -0.066518 3 C -0.066518 4 C -0.041900 5 H 0.036084 6 H 0.050500 7 C -0.041900 8 H 0.036084 9 H 0.050500 10 H 0.098173 11 H 0.098173 12 C -0.150691 13 H 0.116794 14 C -0.150691 15 H 0.116794 16 C 1.115001 17 O -0.711024 18 C 1.115001 19 O -0.711024 20 C -0.188995 21 C -0.188996 22 H 0.147449 23 H 0.147449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.809748 2 C 0.031655 3 C 0.031655 4 C 0.044684 7 C 0.044684 12 C -0.033897 14 C -0.033897 16 C 1.115001 17 O -0.711024 18 C 1.115001 19 O -0.711024 20 C -0.041546 21 C -0.041546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686220998816D+02 E-N=-8.394476051323D+02 KE=-4.711706000120D+01 Exact polarizability: 98.589 0.000 121.594 -0.849 0.000 82.627 Approx polarizability: 66.325 0.000 116.029 -0.815 0.000 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3859 -1.5424 -1.3425 -0.3823 -0.0104 0.5225 Low frequencies --- 1.5207 62.4319 111.7386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5149996 23.5738025 8.9854228 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 -- -806.3859 62.4319 111.7386 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5724 1.5333 3.4382 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.03 0.00 -0.07 0.00 0.17 0.00 -0.10 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 -0.13 0.00 0.05 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 -0.13 0.00 0.05 4 6 0.01 0.00 0.00 0.01 -0.11 0.11 -0.04 0.00 -0.07 5 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 0.06 0.00 -0.06 6 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 -0.09 0.00 -0.17 7 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 -0.04 0.00 -0.07 8 1 0.08 0.01 0.01 0.07 -0.27 -0.17 0.06 0.00 -0.06 9 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 -0.09 0.00 -0.17 10 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 -0.12 0.00 0.07 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 -0.12 0.00 0.07 12 6 0.23 -0.12 -0.23 0.02 0.06 0.03 -0.01 0.00 0.17 13 1 -0.28 0.12 0.26 0.09 0.10 0.03 -0.04 -0.01 0.17 14 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 -0.01 0.00 0.17 15 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 -0.04 0.01 0.17 16 6 0.02 0.00 0.01 0.02 -0.02 0.08 0.11 0.00 -0.01 17 8 -0.01 0.00 0.00 0.03 -0.05 0.19 0.20 -0.01 -0.15 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 0.11 0.00 -0.01 19 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 0.20 0.01 -0.15 20 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 -0.27 0.00 0.11 21 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 -0.27 0.00 0.11 22 1 0.22 0.05 -0.10 0.11 0.27 0.09 -0.38 0.00 0.17 23 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 -0.38 0.00 0.17 4 5 6 A A A Frequencies -- 113.6032 166.3794 188.0492 Red. masses -- 7.1834 15.5206 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 2 6 0.11 -0.07 -0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 3 6 -0.11 -0.07 0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 4 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 5 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 6 1 0.07 -0.16 0.12 0.01 0.00 0.04 -0.11 0.24 0.37 7 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 8 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 9 1 -0.07 -0.16 -0.12 0.01 0.00 0.04 0.11 0.24 -0.37 10 1 -0.24 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 11 1 0.24 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 12 6 0.02 0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 13 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 14 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 15 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 16 6 0.11 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 17 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 18 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 19 8 -0.32 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 20 6 -0.07 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 21 6 0.07 -0.08 -0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 22 1 0.15 -0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 23 1 -0.15 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 7 8 9 A A A Frequencies -- 221.7807 241.4432 340.3415 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 2 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 3 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 4 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 5 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 6 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 7 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 8 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 9 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 10 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 12 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 13 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 14 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 15 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 16 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 17 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 20 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 21 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 22 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 23 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 10 11 12 A A A Frequencies -- 392.2925 447.5280 492.3748 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 2 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 3 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 4 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 5 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 6 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 7 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 8 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 9 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 10 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 11 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 12 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 13 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 14 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 15 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 16 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 17 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 18 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 19 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 20 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 21 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 22 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 23 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 13 14 15 A A A Frequencies -- 549.6575 583.1999 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 2 6 -0.04 0.02 -0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 3 6 0.04 0.02 0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 4 6 -0.06 -0.09 -0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 5 1 -0.05 -0.05 -0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 6 1 -0.08 -0.10 -0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 7 6 0.06 -0.09 0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 8 1 0.05 -0.05 0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 9 1 0.08 -0.10 0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 10 1 -0.03 0.02 -0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 11 1 0.03 0.02 0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 12 6 0.19 0.13 0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 13 1 0.32 0.33 0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 14 6 -0.19 0.13 -0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 15 1 -0.32 0.33 -0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 16 6 0.23 -0.13 0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 17 8 -0.19 0.09 -0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 18 6 -0.23 -0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 19 8 0.19 0.09 0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 20 6 0.01 0.06 0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 21 6 -0.01 0.06 -0.06 0.10 -0.18 0.17 0.11 0.02 0.19 22 1 0.05 0.02 -0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 23 1 -0.05 0.02 0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 16 17 18 A A A Frequencies -- 677.8535 698.3406 732.3192 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9369 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 2 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 3 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 4 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 5 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 6 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 8 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 9 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 10 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 11 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 13 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 14 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 15 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 16 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 17 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 18 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 19 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 20 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 21 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 22 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 23 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 773.3498 800.3256 801.8203 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2953 0.9288 62.5590 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 5 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 6 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 7 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 8 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 9 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 10 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 11 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 12 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 13 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 14 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 15 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 16 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 21 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 22 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 23 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 22 23 24 A A A Frequencies -- 879.6768 895.8292 974.0040 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7496 0.1913 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 2 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 3 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 4 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 5 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 6 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 0.12 0.03 0.14 7 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 8 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 9 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 10 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 11 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 12 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 13 1 -0.02 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 14 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 15 1 0.02 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 21 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 22 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 23 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 25 26 27 A A A Frequencies -- 980.7587 982.9025 995.1549 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.06 0.04 -0.05 0.02 0.02 -0.01 0.00 0.12 0.00 3 6 0.06 -0.04 -0.05 -0.02 0.02 0.01 0.00 0.12 0.00 4 6 0.01 0.03 0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 5 1 0.05 0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 6 1 0.07 -0.16 -0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 7 6 0.01 -0.03 0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 8 1 0.05 -0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 9 1 0.07 0.16 -0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 10 1 -0.38 0.05 0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 11 1 -0.38 -0.05 0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 12 6 0.01 0.00 -0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 13 1 -0.24 0.18 0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 14 6 0.01 0.00 -0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 15 1 -0.24 -0.18 0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 16 6 -0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 21 6 -0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 22 1 0.19 0.01 -0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 23 1 0.19 -0.01 -0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 28 29 30 A A A Frequencies -- 1058.7375 1060.3998 1071.3764 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3208 7.1400 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 2 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 3 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 4 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 5 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 6 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.00 -0.15 7 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 8 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 9 1 0.08 -0.17 0.08 0.11 -0.08 0.20 0.09 0.00 0.15 10 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 11 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 12 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 13 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 14 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 15 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 16 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 17 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 18 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 19 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 20 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 21 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 22 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 23 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 31 32 33 A A A Frequencies -- 1094.0642 1099.5463 1099.6983 Red. masses -- 1.5995 2.3309 1.7799 Frc consts -- 1.1280 1.6604 1.2682 IR Inten -- 5.1847 7.7830 13.9640 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 0.06 0.00 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 4 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 5 1 0.06 -0.05 0.05 -0.01 0.03 -0.01 0.08 -0.25 0.10 6 1 -0.05 0.19 -0.01 -0.01 0.03 -0.03 0.23 -0.18 0.22 7 6 0.03 -0.03 0.02 0.01 -0.02 0.00 -0.10 -0.01 -0.02 8 1 0.06 0.05 0.05 -0.01 -0.03 -0.01 -0.08 -0.25 -0.10 9 1 -0.05 -0.19 -0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.22 10 1 0.03 -0.03 -0.16 -0.03 0.00 -0.05 -0.05 0.11 0.16 11 1 0.03 0.03 -0.16 -0.03 0.00 -0.05 0.05 0.11 -0.16 12 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 13 1 0.27 0.55 0.16 -0.43 -0.42 -0.28 -0.01 0.12 0.14 14 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 15 1 0.27 -0.55 0.16 -0.43 0.42 -0.28 0.01 0.12 -0.14 16 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 17 8 0.02 0.05 0.02 0.04 0.06 0.02 0.00 -0.02 0.00 18 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 19 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 22 1 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.14 -0.34 -0.19 23 1 -0.02 0.03 -0.01 0.00 0.01 -0.01 0.14 -0.34 0.19 34 35 36 A A A Frequencies -- 1165.4637 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 3 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 4 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 5 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 6 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 7 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 8 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 9 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 10 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 11 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 12 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 13 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 15 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 21 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 22 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 23 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 37 38 39 A A A Frequencies -- 1201.5384 1204.1035 1208.9260 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6415 IR Inten -- 1.1213 33.1080 234.0084 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 2 6 -0.03 0.08 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 3 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 4 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 5 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 6 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 7 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 8 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 9 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 10 1 0.14 -0.09 0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 11 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 12 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 13 1 0.07 -0.01 -0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 14 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 15 1 0.07 0.01 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 16 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 18 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 20 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 21 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 22 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 23 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 40 41 42 A A A Frequencies -- 1240.4244 1306.5489 1335.6766 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9639 0.0580 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 4 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 5 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 6 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 7 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 8 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 9 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 10 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 11 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 12 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 13 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 14 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 15 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 16 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 21 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 22 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 23 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 43 44 45 A A A Frequencies -- 1391.4346 1391.4886 1403.8566 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6337 207.6055 10.5640 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.28 0.00 0.19 -0.01 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.04 0.00 3 6 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 0.04 0.00 4 6 0.03 0.05 0.02 -0.02 0.00 -0.01 -0.08 0.08 -0.05 5 1 -0.44 -0.24 0.08 0.15 0.06 -0.02 0.48 0.12 -0.03 6 1 -0.07 -0.25 -0.41 0.02 0.08 0.14 0.11 0.17 0.42 7 6 -0.03 0.05 -0.02 -0.02 0.00 -0.01 -0.08 -0.08 -0.05 8 1 0.44 -0.24 -0.08 0.15 -0.06 -0.02 0.48 -0.12 -0.03 9 1 0.07 -0.25 0.41 0.02 -0.08 0.14 0.11 -0.17 0.42 10 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 0.10 0.04 0.10 11 1 0.02 -0.01 0.01 0.03 -0.01 0.02 0.10 -0.04 0.10 12 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 -0.01 13 1 -0.03 -0.02 0.00 0.23 0.24 0.18 -0.04 -0.02 0.00 14 6 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 -0.01 15 1 0.03 -0.02 0.00 0.23 -0.24 0.18 -0.04 0.02 0.00 16 6 0.00 0.00 0.00 -0.34 0.22 -0.24 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.34 -0.22 -0.24 0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.02 21 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.02 22 1 -0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 -0.04 0.00 23 1 0.01 -0.04 0.03 0.00 0.01 0.01 0.01 0.04 0.00 46 47 48 A A A Frequencies -- 1408.2404 1441.4027 1480.0432 Red. masses -- 2.1024 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5204 3.1193 98.2172 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 3 6 0.03 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 4 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 5 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 6 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 7 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 8 1 -0.21 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 9 1 0.05 0.34 -0.25 0.17 0.30 0.19 0.13 0.16 0.09 10 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 11 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 13 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 15 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 20 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 21 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 22 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 23 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 49 50 51 A A A Frequencies -- 1544.9558 1672.4981 1695.3800 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8013 13.5528 18.2360 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 0.21 0.13 0.34 3 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 4 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 5 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 6 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 7 6 0.06 0.03 0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 8 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 9 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 10 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 11 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 12 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 13 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 14 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 15 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 21 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 22 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 23 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 52 53 54 A A A Frequencies -- 2099.3514 2175.7810 2985.5539 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7940 199.7997 0.5080 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 13 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 14 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 15 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 16 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 17 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 19 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 20 6 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0718 3078.3854 3079.2749 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 2.0285 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 5 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 6 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 7 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 8 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 9 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 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 6 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 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4634 3165.4308 3179.5151 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6864 10.5004 46.0260 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 3 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 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 0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.68 -0.07 0.09 0.67 -0.07 -0.02 -0.16 0.02 11 1 -0.09 0.68 0.07 0.09 -0.67 -0.07 0.02 -0.16 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 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 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 21 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 22 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 23 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 61 62 63 A A A Frequencies -- 3189.8853 3220.1754 3226.9859 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8728 52.8119 86.2489 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 -0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 13 1 -0.01 0.02 -0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 14 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 15 1 -0.01 -0.02 -0.02 -0.28 -0.42 -0.50 0.27 0.42 0.50 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 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 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.30 0.34 -0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 23 1 -0.30 -0.34 -0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.838842103.192862772.46298 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340051D-68 -68.468456 -157.654445 Total V=0 0.421683D+17 16.624986 38.280445 Vib (Bot) 0.351648D-82 -82.453892 -189.857102 Vib (Bot) 1 0.330670D+01 0.519394 1.195950 Vib (Bot) 2 0.183227D+01 0.262990 0.605557 Vib (Bot) 3 0.180147D+01 0.255627 0.588602 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027370 0.063021 Vib (Bot) 6 0.891221D+00 -0.050015 -0.115163 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208766 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383956D+00 -0.415719 -0.957228 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090498 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253151 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436064D+03 2.639550 6.077788 Vib (V=0) 1 0.384429D+01 0.584816 1.346588 Vib (V=0) 2 0.239927D+01 0.380079 0.875164 Vib (V=0) 3 0.236957D+01 0.374669 0.862708 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182385 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000009 -0.000000004 0.000000000 2 6 0.000000084 0.000000027 0.000000007 3 6 -0.000000039 0.000000014 -0.000000059 4 6 -0.000000041 -0.000000060 -0.000000024 5 1 -0.000000021 -0.000000025 -0.000000016 6 1 -0.000000014 0.000000003 -0.000000007 7 6 0.000000044 -0.000000025 -0.000000012 8 1 0.000000012 0.000000003 0.000000009 9 1 0.000000017 -0.000000002 0.000000014 10 1 0.000000001 -0.000000001 -0.000000001 11 1 -0.000000001 -0.000000002 0.000000001 12 6 -0.000000088 -0.000000011 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000003,0.00000001,-0.00000001,0.,0.,-0.00000002,0.,-0.00000001,0.,0.,0 .,0.,0.,0.,0.00000009,0.00000001,0.00000003,0.,0.,0.,-0.00000007,0.,-0 .00000006,-0.00000001,-0.00000002,0.,0.,0.,0.,0.,0.,0.,0.00000002,-0.0 0000002,0.,0.,0.,0.,-0.00000002,-0.00000002,-0.00000005,0.00000005,-0. 00000001,0.,0.,0.,0.,0.,0.,0.|||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 15:33:41 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.7198878882,5.1033531757,-1.9259188235 C,0,-0.5280505811,1.5884969097,-1.7415983218 C,0,-2.9418781475,1.7536700487,-2.9723547042 C,0,-0.6794559449,0.6447634481,-2.8853319947 H,0,0.1428185005,0.8085269548,-3.6315859986 H,0,-0.5418825089,-0.3980998243,-2.4832757431 C,0,-2.0337214184,0.73743228,-3.5758407357 H,0,-1.8923759239,0.9477884438,-4.6692850633 H,0,-2.5507658705,-0.260636817,-3.5075575069 H,0,-3.8612483955,1.9821352007,-3.5360675998 H,0,0.4857953927,1.6846761486,-1.3196076584 C,0,-1.7654910553,3.4518081645,-3.6113843377 H,0,-1.9810921386,3.1778529897,-4.6472216962 C,0,-0.5130218427,3.3661043168,-2.9727785915 H,0,0.4179405156,3.0136921069,-3.4240091459 C,0,-2.5179153075,4.5526433451,-2.9481923017 O,0,-3.6188856153,5.0562426129,-3.1032369243 C,0,-0.4911565669,4.4139564543,-1.9147938181 O,0,0.3285265814,4.7861294055,-1.0905405187 C,0,-2.8800112431,2.0165798526,-1.6057365076 C,0,-1.6375434438,1.9315602782,-0.9722301117 H,0,-1.5166448039,2.2833081945,0.0636493351 H,0,-3.7475238843,2.4359628701,-1.0738257917 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.409 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,11) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.1624 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.3931 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.523 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(14,18) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3972 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.1006 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(16,1,18) 107.9643 calculate D2E/DX2 analytically ! ! A2 A(4,2,11) 116.2572 calculate D2E/DX2 analytically ! ! A3 A(4,2,14) 94.836 calculate D2E/DX2 analytically ! ! A4 A(4,2,21) 119.9215 calculate D2E/DX2 analytically ! ! A5 A(11,2,14) 98.0385 calculate D2E/DX2 analytically ! ! A6 A(11,2,21) 119.9727 calculate D2E/DX2 analytically ! ! A7 A(14,2,21) 96.7503 calculate D2E/DX2 analytically ! ! A8 A(7,3,10) 116.2572 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 94.836 calculate D2E/DX2 analytically ! ! A10 A(7,3,20) 119.9215 calculate D2E/DX2 analytically ! ! A11 A(10,3,12) 98.0385 calculate D2E/DX2 analytically ! ! A12 A(10,3,20) 119.9727 calculate D2E/DX2 analytically ! ! A13 A(12,3,20) 96.7502 calculate D2E/DX2 analytically ! ! A14 A(2,4,5) 110.0826 calculate D2E/DX2 analytically ! ! A15 A(2,4,6) 107.456 calculate D2E/DX2 analytically ! ! A16 A(2,4,7) 113.5599 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 106.4387 calculate D2E/DX2 analytically ! ! A18 A(5,4,7) 109.9447 calculate D2E/DX2 analytically ! ! A19 A(6,4,7) 109.0782 calculate D2E/DX2 analytically ! ! A20 A(3,7,4) 113.5599 calculate D2E/DX2 analytically ! ! A21 A(3,7,8) 110.0826 calculate D2E/DX2 analytically ! ! A22 A(3,7,9) 107.456 calculate D2E/DX2 analytically ! ! A23 A(4,7,8) 109.9447 calculate D2E/DX2 analytically ! ! A24 A(4,7,9) 109.0782 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 106.4387 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 88.6201 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 107.577 calculate D2E/DX2 analytically ! ! A28 A(3,12,16) 100.0222 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 126.1484 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 120.5096 calculate D2E/DX2 analytically ! ! A31 A(14,12,16) 106.9985 calculate D2E/DX2 analytically ! ! A32 A(2,14,12) 107.577 calculate D2E/DX2 analytically ! ! A33 A(2,14,15) 88.6201 calculate D2E/DX2 analytically ! ! A34 A(2,14,18) 100.0222 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 126.1484 calculate D2E/DX2 analytically ! ! A36 A(12,14,18) 106.9985 calculate D2E/DX2 analytically ! ! A37 A(15,14,18) 120.5096 calculate D2E/DX2 analytically ! ! A38 A(1,16,12) 109.0179 calculate D2E/DX2 analytically ! ! A39 A(1,16,17) 116.2183 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 134.7616 calculate D2E/DX2 analytically ! ! A41 A(1,18,14) 109.0179 calculate D2E/DX2 analytically ! ! A42 A(1,18,19) 116.2183 calculate D2E/DX2 analytically ! ! A43 A(14,18,19) 134.7616 calculate D2E/DX2 analytically ! ! A44 A(3,20,21) 118.2163 calculate D2E/DX2 analytically ! ! A45 A(3,20,23) 120.7315 calculate D2E/DX2 analytically ! ! A46 A(21,20,23) 120.3283 calculate D2E/DX2 analytically ! ! A47 A(2,21,20) 118.2163 calculate D2E/DX2 analytically ! ! A48 A(2,21,22) 120.7315 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 120.3283 calculate D2E/DX2 analytically ! ! D1 D(18,1,16,12) 0.5275 calculate D2E/DX2 analytically ! ! D2 D(18,1,16,17) -179.0119 calculate D2E/DX2 analytically ! ! D3 D(16,1,18,14) -0.5275 calculate D2E/DX2 analytically ! ! D4 D(16,1,18,19) 179.0119 calculate D2E/DX2 analytically ! ! D5 D(11,2,4,5) -46.115 calculate D2E/DX2 analytically ! ! D6 D(11,2,4,6) 69.4048 calculate D2E/DX2 analytically ! ! D7 D(11,2,4,7) -169.8703 calculate D2E/DX2 analytically ! ! D8 D(14,2,4,5) 55.318 calculate D2E/DX2 analytically ! ! D9 D(14,2,4,6) 170.8377 calculate D2E/DX2 analytically ! ! D10 D(14,2,4,7) -68.4373 calculate D2E/DX2 analytically ! ! D11 D(21,2,4,5) 155.9672 calculate D2E/DX2 analytically ! ! D12 D(21,2,4,6) -88.5131 calculate D2E/DX2 analytically ! ! D13 D(21,2,4,7) 32.2119 calculate D2E/DX2 analytically ! ! D14 D(4,2,14,12) 63.4114 calculate D2E/DX2 analytically ! ! D15 D(4,2,14,15) -64.2734 calculate D2E/DX2 analytically ! ! D16 D(4,2,14,18) 174.9667 calculate D2E/DX2 analytically ! ! D17 D(11,2,14,12) -179.1798 calculate D2E/DX2 analytically ! ! D18 D(11,2,14,15) 53.1354 calculate D2E/DX2 analytically ! ! D19 D(11,2,14,18) -67.6245 calculate D2E/DX2 analytically ! ! D20 D(21,2,14,12) -57.5262 calculate D2E/DX2 analytically ! ! D21 D(21,2,14,15) 174.7891 calculate D2E/DX2 analytically ! ! D22 D(21,2,14,18) 54.0291 calculate D2E/DX2 analytically ! ! D23 D(4,2,21,20) -33.6771 calculate D2E/DX2 analytically ! ! D24 D(4,2,21,22) 156.0385 calculate D2E/DX2 analytically ! ! D25 D(11,2,21,20) 169.2274 calculate D2E/DX2 analytically ! ! D26 D(11,2,21,22) -1.0571 calculate D2E/DX2 analytically ! ! D27 D(14,2,21,20) 65.8822 calculate D2E/DX2 analytically ! ! D28 D(14,2,21,22) -104.4022 calculate D2E/DX2 analytically ! ! D29 D(10,3,7,4) 169.8702 calculate D2E/DX2 analytically ! ! D30 D(10,3,7,8) 46.1149 calculate D2E/DX2 analytically ! ! D31 D(10,3,7,9) -69.4048 calculate D2E/DX2 analytically ! ! D32 D(12,3,7,4) 68.4372 calculate D2E/DX2 analytically ! ! D33 D(12,3,7,8) -55.3181 calculate D2E/DX2 analytically ! ! D34 D(12,3,7,9) -170.8378 calculate D2E/DX2 analytically ! ! D35 D(20,3,7,4) -32.212 calculate D2E/DX2 analytically ! ! D36 D(20,3,7,8) -155.9673 calculate D2E/DX2 analytically ! ! D37 D(20,3,7,9) 88.513 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,13) 64.2734 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,14) -63.4113 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,16) -174.9667 calculate D2E/DX2 analytically ! ! D41 D(10,3,12,13) -53.1354 calculate D2E/DX2 analytically ! ! D42 D(10,3,12,14) 179.1798 calculate D2E/DX2 analytically ! ! D43 D(10,3,12,16) 67.6245 calculate D2E/DX2 analytically ! ! D44 D(20,3,12,13) -174.7891 calculate D2E/DX2 analytically ! ! D45 D(20,3,12,14) 57.5262 calculate D2E/DX2 analytically ! ! D46 D(20,3,12,16) -54.0291 calculate D2E/DX2 analytically ! ! D47 D(7,3,20,21) 33.6771 calculate D2E/DX2 analytically ! ! D48 D(7,3,20,23) -156.0385 calculate D2E/DX2 analytically ! ! D49 D(10,3,20,21) -169.2274 calculate D2E/DX2 analytically ! ! D50 D(10,3,20,23) 1.0571 calculate D2E/DX2 analytically ! ! D51 D(12,3,20,21) -65.8822 calculate D2E/DX2 analytically ! ! D52 D(12,3,20,23) 104.4022 calculate D2E/DX2 analytically ! ! D53 D(2,4,7,3) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,4,7,8) 123.8304 calculate D2E/DX2 analytically ! ! D55 D(2,4,7,9) -119.8072 calculate D2E/DX2 analytically ! ! D56 D(5,4,7,3) -123.8303 calculate D2E/DX2 analytically ! ! D57 D(5,4,7,8) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(5,4,7,9) 116.3624 calculate D2E/DX2 analytically ! ! D59 D(6,4,7,3) 119.8074 calculate D2E/DX2 analytically ! ! D60 D(6,4,7,8) -116.3623 calculate D2E/DX2 analytically ! ! D61 D(6,4,7,9) 0.0001 calculate D2E/DX2 analytically ! ! D62 D(3,12,14,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,12,14,15) 101.5442 calculate D2E/DX2 analytically ! ! D64 D(3,12,14,18) -106.7223 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,2) -101.5443 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D67 D(13,12,14,18) 151.7335 calculate D2E/DX2 analytically ! ! D68 D(16,12,14,2) 106.7223 calculate D2E/DX2 analytically ! ! D69 D(16,12,14,15) -151.7335 calculate D2E/DX2 analytically ! ! D70 D(16,12,14,18) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,12,16,1) 111.6816 calculate D2E/DX2 analytically ! ! D72 D(3,12,16,17) -68.9003 calculate D2E/DX2 analytically ! ! D73 D(13,12,16,1) -153.9738 calculate D2E/DX2 analytically ! ! D74 D(13,12,16,17) 25.4443 calculate D2E/DX2 analytically ! ! D75 D(14,12,16,1) -0.3244 calculate D2E/DX2 analytically ! ! D76 D(14,12,16,17) 179.0937 calculate D2E/DX2 analytically ! ! D77 D(2,14,18,1) -111.6816 calculate D2E/DX2 analytically ! ! D78 D(2,14,18,19) 68.9003 calculate D2E/DX2 analytically ! ! D79 D(12,14,18,1) 0.3244 calculate D2E/DX2 analytically ! ! D80 D(12,14,18,19) -179.0937 calculate D2E/DX2 analytically ! ! D81 D(15,14,18,1) 153.9738 calculate D2E/DX2 analytically ! ! D82 D(15,14,18,19) -25.4443 calculate D2E/DX2 analytically ! ! D83 D(3,20,21,2) 0.0 calculate D2E/DX2 analytically ! ! D84 D(3,20,21,22) 170.3251 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,2) -170.325 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,22) 0.0 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.719888 5.103353 -1.925919 2 6 0 -0.528051 1.588497 -1.741598 3 6 0 -2.941878 1.753670 -2.972355 4 6 0 -0.679456 0.644763 -2.885332 5 1 0 0.142819 0.808527 -3.631586 6 1 0 -0.541883 -0.398100 -2.483276 7 6 0 -2.033721 0.737432 -3.575841 8 1 0 -1.892376 0.947788 -4.669285 9 1 0 -2.550766 -0.260637 -3.507558 10 1 0 -3.861248 1.982135 -3.536068 11 1 0 0.485795 1.684676 -1.319608 12 6 0 -1.765491 3.451808 -3.611384 13 1 0 -1.981092 3.177853 -4.647222 14 6 0 -0.513022 3.366104 -2.972779 15 1 0 0.417941 3.013692 -3.424009 16 6 0 -2.517915 4.552643 -2.948192 17 8 0 -3.618886 5.056243 -3.103237 18 6 0 -0.491157 4.413956 -1.914794 19 8 0 0.328527 4.786129 -1.090541 20 6 0 -2.880011 2.016580 -1.605737 21 6 0 -1.637543 1.931560 -0.972230 22 1 0 -1.516645 2.283308 0.063649 23 1 0 -3.747524 2.435963 -1.073826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 3.716001 0.000000 3 C 3.716001 2.714518 0.000000 4 C 4.677819 1.490531 2.521071 0.000000 5 H 4.982420 2.151853 3.292907 1.122430 0.000000 6 H 5.653700 2.120576 3.260259 1.126117 1.800939 7 C 4.677820 2.521071 1.490531 1.522966 2.178414 8 H 4.982422 3.292908 2.151853 2.178414 2.288718 9 H 5.653700 3.260258 2.120576 2.169957 2.900671 10 H 4.113393 3.805953 1.102366 3.512239 4.173611 11 H 4.113393 1.102366 3.805953 2.211498 2.496100 12 C 2.360185 2.915354 2.162387 3.096147 3.260213 13 H 3.343840 3.616632 2.399289 3.348889 3.340093 14 C 2.360185 2.162387 2.915354 2.727828 2.721278 15 H 3.343840 2.399289 3.616632 2.665760 2.231935 16 C 1.408961 3.768500 2.831003 4.319191 4.643807 17 O 2.234835 4.840721 3.373789 5.305552 5.698479 18 C 1.408961 2.831003 3.768500 3.896693 4.043318 19 O 2.234835 3.373789 4.840721 4.624740 4.723634 20 C 3.313091 2.394459 1.393052 2.891658 3.834183 21 C 3.313091 1.393052 2.394459 2.496745 3.391617 22 H 3.457216 2.172326 3.395457 3.475947 4.310866 23 H 3.457216 3.395457 2.172326 3.987855 4.932084 6 7 8 9 10 6 H 0.000000 7 C 2.169957 0.000000 8 H 2.900670 1.122430 0.000000 9 H 2.259128 1.126117 1.800939 0.000000 10 H 4.218066 2.211498 2.496100 2.597730 0.000000 11 H 2.597730 3.512239 4.173612 4.218065 4.888555 12 C 4.194239 2.727828 2.721281 3.796009 2.560822 13 H 4.420568 2.665761 2.231938 3.666957 2.489858 14 C 3.796008 3.096147 3.260215 4.194239 3.666509 15 H 3.666956 3.348889 3.340095 4.420569 4.403195 16 C 5.350767 3.896694 4.043320 4.845785 2.959333 17 O 6.293024 4.624740 4.723636 5.438158 3.113875 18 C 4.845785 4.319191 4.643809 5.350767 4.460919 19 O 5.438157 5.305552 5.698481 6.293024 5.603320 20 C 3.473845 2.496745 3.391617 2.985137 2.165685 21 C 2.985138 2.891658 3.834183 3.473843 3.394213 22 H 3.824518 3.987855 4.932084 4.504951 4.306487 23 H 4.504953 3.475946 4.310866 3.824517 2.506298 11 12 13 14 15 11 H 0.000000 12 C 3.666509 0.000000 13 H 4.403195 1.092929 0.000000 14 C 2.560822 1.408489 2.234822 0.000000 15 H 2.489858 2.234822 2.697880 1.092929 0.000000 16 C 4.460919 1.489229 2.250540 2.329823 3.348734 17 O 5.603320 2.503497 2.931656 3.538358 4.535512 18 C 2.959333 2.329823 3.348734 1.489229 2.250540 19 O 3.113875 3.538358 4.535512 2.503497 2.931656 20 C 3.394213 2.706411 3.377461 3.048386 3.895746 21 C 2.165685 3.048386 3.895746 2.706411 3.377461 22 H 2.506297 3.864348 4.817492 3.376330 4.054608 23 H 4.306487 3.376329 4.054607 3.864348 4.817492 16 17 18 19 20 16 C 0.000000 17 O 1.220568 0.000000 18 C 2.279232 3.406995 0.000000 19 O 3.406995 4.439141 1.220568 0.000000 20 C 2.892217 3.468140 3.398464 4.269724 0.000000 21 C 3.398464 4.269724 2.892217 3.468140 1.397242 22 H 3.901745 4.705077 3.083103 3.316764 2.171811 23 H 3.083103 3.316764 3.901745 4.705077 1.100631 21 22 23 21 C 0.000000 22 H 1.100631 0.000000 23 H 2.171811 2.508780 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 2.154905 0.000000 0.218486 2 6 0 -1.303470 -1.357259 0.296931 3 6 0 -1.303470 1.357259 0.296931 4 6 0 -2.401732 -0.761483 -0.515815 5 1 0 -2.352541 -1.144359 -1.569776 6 1 0 -3.376311 -1.129565 -0.088204 7 6 0 -2.401733 0.761483 -0.515814 8 1 0 -2.352544 1.144359 -1.569776 9 1 0 -3.376312 1.129564 -0.088202 10 1 0 -1.153387 2.444277 0.191687 11 1 0 -1.153387 -2.444277 0.191688 12 6 0 0.277316 0.704245 -1.026173 13 1 0 -0.142231 1.348940 -1.802603 14 6 0 0.277316 -0.704245 -1.026173 15 1 0 -0.142231 -1.348940 -1.802602 16 6 0 1.466982 1.139616 -0.243260 17 8 0 1.949485 2.219570 0.057863 18 6 0 1.466982 -1.139616 -0.243260 19 8 0 1.949485 -2.219570 0.057863 20 6 0 -0.846100 0.698621 1.436054 21 6 0 -0.846100 -0.698621 1.436054 22 1 0 -0.349003 -1.254390 2.245625 23 1 0 -0.349003 1.254390 2.245625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578006 0.8580959 0.6509523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6220998816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\3rd Year Comp\Transition Structures\Diels Alder\dielsalderendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048024900E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083420 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140039 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.206894 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826732 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678884 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265265 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265265 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.150354 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.150354 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847285 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847285 Mulliken charges: 1 1 O -0.258664 2 C -0.083420 3 C -0.083420 4 C -0.140039 5 H 0.090103 6 H 0.099378 7 C -0.140039 8 H 0.090103 9 H 0.099378 10 H 0.138724 11 H 0.138724 12 C -0.206894 13 H 0.173268 14 C -0.206894 15 H 0.173268 16 C 0.321116 17 O -0.265265 18 C 0.321116 19 O -0.265265 20 C -0.150354 21 C -0.150354 22 H 0.152715 23 H 0.152715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258664 2 C 0.055304 3 C 0.055304 4 C 0.049443 7 C 0.049443 12 C -0.033626 14 C -0.033626 16 C 0.321116 17 O -0.265265 18 C 0.321116 19 O -0.265265 20 C 0.002361 21 C 0.002361 APT charges: 1 1 O -0.809748 2 C -0.066518 3 C -0.066518 4 C -0.041900 5 H 0.036084 6 H 0.050500 7 C -0.041900 8 H 0.036084 9 H 0.050500 10 H 0.098173 11 H 0.098173 12 C -0.150691 13 H 0.116794 14 C -0.150691 15 H 0.116794 16 C 1.115001 17 O -0.711024 18 C 1.115001 19 O -0.711024 20 C -0.188996 21 C -0.188996 22 H 0.147449 23 H 0.147449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.809748 2 C 0.031655 3 C 0.031655 4 C 0.044684 7 C 0.044684 12 C -0.033897 14 C -0.033897 16 C 1.115001 17 O -0.711024 18 C 1.115001 19 O -0.711024 20 C -0.041546 21 C -0.041546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686220998816D+02 E-N=-8.394476051369D+02 KE=-4.711706000092D+01 Exact polarizability: 98.589 0.000 121.594 -0.849 0.000 82.627 Approx polarizability: 66.325 0.000 116.029 -0.815 0.000 72.225 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 --- -806.3860 -1.5424 -1.3424 -0.3823 -0.0104 0.5225 Low frequencies --- 1.5206 62.4319 111.7386 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5149995 23.5738027 8.9854228 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 -- -806.3860 62.4319 111.7386 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5724 1.5333 3.4382 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.03 0.00 -0.07 0.00 0.17 0.00 -0.10 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 -0.13 0.00 0.05 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 -0.13 0.00 0.05 4 6 0.01 0.00 0.00 0.01 -0.11 0.11 -0.04 0.00 -0.07 5 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 0.06 0.00 -0.06 6 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 -0.09 0.00 -0.17 7 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 -0.04 0.00 -0.07 8 1 0.08 0.01 0.01 0.07 -0.27 -0.17 0.06 0.00 -0.06 9 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 -0.09 0.00 -0.17 10 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 -0.12 0.00 0.07 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 -0.12 0.00 0.07 12 6 0.23 -0.12 -0.23 0.02 0.06 0.03 -0.01 0.00 0.17 13 1 -0.28 0.12 0.26 0.09 0.10 0.03 -0.04 -0.01 0.17 14 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 -0.01 0.00 0.17 15 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 -0.04 0.01 0.17 16 6 0.02 0.00 0.01 0.02 -0.02 0.08 0.11 0.00 -0.01 17 8 -0.01 0.00 0.00 0.03 -0.05 0.19 0.20 -0.01 -0.15 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 0.11 0.00 -0.01 19 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 0.20 0.01 -0.15 20 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 -0.27 0.00 0.11 21 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 -0.27 0.00 0.11 22 1 0.22 0.05 -0.10 0.11 0.27 0.09 -0.38 0.00 0.17 23 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 -0.38 0.00 0.17 4 5 6 A A A Frequencies -- 113.6032 166.3794 188.0492 Red. masses -- 7.1834 15.5206 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 2 6 0.11 -0.07 -0.06 0.02 0.00 -0.01 -0.09 -0.05 0.03 3 6 -0.11 -0.07 0.06 0.02 0.00 -0.01 0.09 -0.05 -0.03 4 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 5 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 6 1 0.07 -0.16 0.12 0.01 0.00 0.04 -0.11 0.24 0.37 7 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 8 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 9 1 -0.07 -0.16 -0.12 0.01 0.00 0.04 0.11 0.24 -0.37 10 1 -0.24 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 11 1 0.24 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 12 6 0.02 0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 13 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 14 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 15 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 16 6 0.11 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 17 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 18 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 19 8 -0.32 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 20 6 -0.07 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 21 6 0.07 -0.08 -0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 22 1 0.15 -0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 23 1 -0.15 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 7 8 9 A A A Frequencies -- 221.7807 241.4432 340.3415 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 2 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 3 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 4 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 5 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 6 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.33 7 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 8 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 9 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.33 10 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 12 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 13 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 14 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 15 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 16 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 17 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 20 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 21 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 22 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 23 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 10 11 12 A A A Frequencies -- 392.2925 447.5280 492.3748 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 2 6 0.03 0.01 -0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 3 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 4 6 -0.05 0.00 0.05 0.00 0.04 0.03 0.01 -0.01 0.01 5 1 -0.17 -0.01 0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 6 1 0.01 0.00 0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 7 6 -0.05 0.00 0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 8 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 9 1 0.01 0.00 0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 10 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 11 1 0.10 0.02 -0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 12 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 0.01 0.02 13 1 0.20 0.01 0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 14 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 15 1 0.20 -0.01 0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 16 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 17 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 18 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 19 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 0.01 0.00 0.02 20 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 21 6 -0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 22 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 23 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 13 14 15 A A A Frequencies -- 549.6575 583.1999 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 2 6 -0.04 0.02 -0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 3 6 0.04 0.02 0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 4 6 -0.06 -0.09 -0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 5 1 -0.05 -0.05 -0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 6 1 -0.08 -0.10 -0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 7 6 0.06 -0.09 0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 8 1 0.05 -0.05 0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 9 1 0.08 -0.10 0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 10 1 -0.03 0.02 -0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 11 1 0.03 0.02 0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 12 6 0.19 0.13 0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 13 1 0.32 0.33 0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 14 6 -0.19 0.13 -0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 15 1 -0.32 0.33 -0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 16 6 0.23 -0.13 0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 17 8 -0.19 0.09 -0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 18 6 -0.23 -0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 19 8 0.19 0.09 0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 20 6 0.01 0.06 0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 21 6 -0.01 0.06 -0.06 0.10 -0.18 0.17 0.11 0.02 0.19 22 1 0.05 0.02 -0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 23 1 -0.05 0.02 0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 16 17 18 A A A Frequencies -- 677.8535 698.3406 732.3192 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9369 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 2 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 3 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 4 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 5 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 6 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 8 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 9 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 10 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 11 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 13 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 14 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 15 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 16 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 17 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 18 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 19 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 20 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 21 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 22 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 23 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 773.3498 800.3256 801.8203 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2953 0.9288 62.5590 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 5 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 6 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 7 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 8 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 9 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 10 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 11 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 12 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 13 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 14 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 15 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 16 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 21 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 22 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 23 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 22 23 24 A A A Frequencies -- 879.6768 895.8292 974.0040 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7496 0.1913 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 2 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 3 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 4 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 5 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 6 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 0.12 0.03 0.14 7 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 8 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 9 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 10 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 11 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 12 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 13 1 -0.02 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 14 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 15 1 0.02 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 21 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 22 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 23 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 25 26 27 A A A Frequencies -- 980.7587 982.9025 995.1549 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.06 0.04 -0.05 0.02 0.02 -0.01 0.00 0.12 0.00 3 6 0.06 -0.04 -0.05 -0.02 0.02 0.01 0.00 0.12 0.00 4 6 0.01 0.03 0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 5 1 0.05 0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 6 1 0.07 -0.16 -0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 7 6 0.01 -0.03 0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 8 1 0.05 -0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 9 1 0.07 0.16 -0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 10 1 -0.38 0.05 0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 11 1 -0.38 -0.05 0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 12 6 0.01 0.00 -0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 13 1 -0.24 0.18 0.27 -0.22 0.11 0.22 0.33 -0.15 -0.31 14 6 0.01 0.00 -0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 15 1 -0.24 -0.18 0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 16 6 -0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 -0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 21 6 -0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 22 1 0.19 0.01 -0.14 0.49 0.03 -0.26 0.10 -0.08 0.02 23 1 0.19 -0.01 -0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 28 29 30 A A A Frequencies -- 1058.7375 1060.3998 1071.3764 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3208 7.1400 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 2 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 3 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 4 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 5 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 6 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.00 -0.15 7 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 8 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 9 1 0.08 -0.17 0.08 0.11 -0.08 0.20 0.09 0.00 0.15 10 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 11 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 12 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 13 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 14 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 15 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 16 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 17 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 18 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 19 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 20 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 21 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 22 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 23 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 31 32 33 A A A Frequencies -- 1094.0642 1099.5463 1099.6983 Red. masses -- 1.5995 2.3309 1.7799 Frc consts -- 1.1280 1.6604 1.2682 IR Inten -- 5.1847 7.7830 13.9640 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 0.06 0.00 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 4 6 0.03 0.03 0.02 0.01 0.02 0.00 0.10 -0.01 0.02 5 1 0.06 -0.05 0.05 -0.01 0.03 -0.01 0.08 -0.25 0.10 6 1 -0.05 0.19 -0.01 -0.01 0.03 -0.03 0.23 -0.18 0.22 7 6 0.03 -0.03 0.02 0.01 -0.02 0.00 -0.10 -0.01 -0.02 8 1 0.06 0.05 0.05 -0.01 -0.03 -0.01 -0.08 -0.25 -0.10 9 1 -0.05 -0.19 -0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.22 10 1 0.03 -0.03 -0.16 -0.03 0.00 -0.05 -0.05 0.11 0.16 11 1 0.03 0.03 -0.16 -0.03 0.00 -0.05 0.05 0.11 -0.16 12 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 13 1 0.27 0.55 0.16 -0.43 -0.42 -0.28 -0.01 0.12 0.14 14 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 15 1 0.27 -0.55 0.16 -0.43 0.42 -0.28 0.01 0.12 -0.14 16 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 17 8 0.02 0.05 0.02 0.04 0.06 0.02 0.00 -0.02 0.00 18 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 19 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 22 1 -0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.14 -0.34 -0.19 23 1 -0.02 0.03 -0.01 0.00 0.01 -0.01 0.14 -0.34 0.19 34 35 36 A A A Frequencies -- 1165.4637 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 3 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 4 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 5 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 6 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 7 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 8 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 9 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 10 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 11 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 12 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 13 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 14 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 15 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 21 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 22 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 23 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 37 38 39 A A A Frequencies -- 1201.5384 1204.1035 1208.9260 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6415 IR Inten -- 1.1213 33.1080 234.0084 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 2 6 -0.03 0.08 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 3 6 -0.03 -0.08 0.02 0.01 -0.01 0.02 -0.02 0.00 0.00 4 6 0.02 0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 5 1 0.02 0.08 -0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 6 1 0.13 -0.12 0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 7 6 0.02 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 8 1 0.02 -0.08 -0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 9 1 0.13 0.12 0.13 -0.01 0.01 0.00 0.03 0.04 0.01 10 1 0.14 -0.09 0.15 0.33 -0.01 0.46 -0.18 0.00 -0.31 11 1 0.14 0.09 0.15 -0.33 -0.01 -0.46 0.18 0.00 0.31 12 6 -0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 13 1 0.07 -0.01 -0.04 -0.04 -0.08 -0.06 -0.33 -0.33 -0.16 14 6 -0.02 0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 15 1 0.07 0.01 -0.04 0.04 -0.08 0.06 0.33 -0.33 0.16 16 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 18 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 20 6 -0.02 -0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 21 6 -0.02 0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 22 1 0.04 0.56 0.24 0.06 0.30 0.15 -0.02 -0.14 -0.08 23 1 0.04 -0.56 0.24 -0.06 0.30 -0.15 0.02 -0.14 0.08 40 41 42 A A A Frequencies -- 1240.4244 1306.5489 1335.6766 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9639 0.0580 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 4 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 5 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 6 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 7 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 8 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 9 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 10 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 11 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 12 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 13 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 14 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 15 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 16 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 20 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 21 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 22 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 23 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 43 44 45 A A A Frequencies -- 1391.4346 1391.4886 1403.8566 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6337 207.6055 10.5640 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.28 0.00 0.19 -0.01 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.04 0.00 3 6 -0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 0.04 0.00 4 6 0.03 0.05 0.02 -0.02 0.00 -0.01 -0.08 0.08 -0.05 5 1 -0.44 -0.24 0.08 0.15 0.06 -0.02 0.48 0.12 -0.03 6 1 -0.07 -0.25 -0.41 0.02 0.08 0.14 0.11 0.17 0.42 7 6 -0.03 0.05 -0.02 -0.02 0.00 -0.01 -0.08 -0.08 -0.05 8 1 0.44 -0.24 -0.08 0.15 -0.06 -0.02 0.48 -0.12 -0.03 9 1 0.07 -0.25 0.41 0.02 -0.08 0.14 0.11 -0.17 0.42 10 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 0.10 0.04 0.10 11 1 0.02 -0.01 0.01 0.03 -0.01 0.02 0.10 -0.04 0.10 12 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 -0.01 13 1 -0.03 -0.02 0.00 0.23 0.24 0.18 -0.04 -0.02 0.00 14 6 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 -0.01 15 1 0.03 -0.02 0.00 0.23 -0.24 0.18 -0.04 0.02 0.00 16 6 0.00 0.00 0.00 -0.34 0.22 -0.24 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.34 -0.22 -0.24 0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.02 0.02 21 6 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 0.02 22 1 -0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 -0.04 0.00 23 1 0.01 -0.04 0.03 0.00 0.01 0.01 0.01 0.04 0.00 46 47 48 A A A Frequencies -- 1408.2404 1441.4027 1480.0432 Red. masses -- 2.1024 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5204 3.1193 98.2172 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 3 6 0.03 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 4 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 5 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 6 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 7 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 8 1 -0.21 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 9 1 0.05 0.34 -0.25 0.17 0.30 0.19 0.13 0.16 0.09 10 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 11 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 13 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 15 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 20 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 21 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 22 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 23 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 49 50 51 A A A Frequencies -- 1544.9558 1672.4981 1695.3800 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8013 13.5528 18.2360 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 0.21 0.13 0.34 3 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 4 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 5 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 6 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 7 6 0.06 0.03 0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 8 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 9 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 10 1 0.19 0.05 0.34 0.04 -0.10 0.12 0.11 0.15 0.08 11 1 0.19 -0.05 0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 12 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 13 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 14 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 15 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.05 0.24 0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 21 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 22 1 0.13 0.15 0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 23 1 0.13 -0.15 0.32 -0.02 0.02 0.06 0.04 0.30 0.00 52 53 54 A A A Frequencies -- 2099.3514 2175.7810 2985.5539 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7940 199.7997 0.5080 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 9 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 13 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 14 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 15 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 16 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 17 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 19 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 20 6 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0718 3078.3854 3079.2749 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 2.0285 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 5 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 6 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 7 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 8 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 9 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 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 6 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 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4634 3165.4308 3179.5151 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6864 10.5004 46.0260 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 3 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 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 0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.68 -0.07 0.09 0.67 -0.07 -0.02 -0.16 0.02 11 1 -0.09 0.68 0.07 0.09 -0.67 -0.07 0.02 -0.16 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 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 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 21 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 22 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 0.31 -0.35 0.51 23 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 -0.31 -0.35 -0.51 61 62 63 A A A Frequencies -- 3189.8853 3220.1754 3226.9859 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8728 52.8119 86.2489 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.18 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 -0.03 0.18 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 13 1 -0.01 0.02 -0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 14 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 15 1 -0.01 -0.02 -0.02 -0.28 -0.42 -0.50 0.27 0.42 0.50 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 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 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.30 0.34 -0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 23 1 -0.30 -0.34 -0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 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: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.838842103.192862772.46298 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340051D-68 -68.468456 -157.654445 Total V=0 0.421683D+17 16.624986 38.280445 Vib (Bot) 0.351648D-82 -82.453892 -189.857102 Vib (Bot) 1 0.330670D+01 0.519394 1.195950 Vib (Bot) 2 0.183227D+01 0.262990 0.605557 Vib (Bot) 3 0.180147D+01 0.255627 0.588602 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027370 0.063021 Vib (Bot) 6 0.891221D+00 -0.050015 -0.115163 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208766 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383956D+00 -0.415719 -0.957228 Vib (Bot) 11 0.336049D+00 -0.473597 -1.090498 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253151 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436064D+03 2.639550 6.077788 Vib (V=0) 1 0.384429D+01 0.584816 1.346588 Vib (V=0) 2 0.239927D+01 0.380079 0.875164 Vib (V=0) 3 0.236957D+01 0.374669 0.862708 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182385 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000010 -0.000000005 0.000000002 2 6 0.000000085 0.000000028 0.000000005 3 6 -0.000000039 0.000000015 -0.000000060 4 6 -0.000000040 -0.000000059 -0.000000025 5 1 -0.000000021 -0.000000026 -0.000000016 6 1 -0.000000014 0.000000003 -0.000000007 7 6 0.000000044 -0.000000025 -0.000000012 8 1 0.000000012 0.000000003 0.000000009 9 1 0.000000017 -0.000000002 0.000000014 10 1 0.000000001 -0.000000001 -0.000000001 11 1 -0.000000001 -0.000000002 0.000000001 12 6 -0.000000090 -0.000000011 -0.000000031 13 1 -0.000000002 0.000000005 -0.000000005 14 6 0.000000066 0.000000003 0.000000059 15 1 0.000000013 0.000000020 0.000000003 16 6 0.000000010 0.000000006 0.000000007 17 8 0.000000006 0.000000001 0.000000005 18 6 -0.000000023 0.000000020 -0.000000001 19 8 -0.000000004 -0.000000002 -0.000000006 20 6 0.000000026 0.000000016 0.000000054 21 6 -0.000000055 0.000000016 0.000000009 22 1 -0.000000002 -0.000000002 -0.000000002 23 1 0.000000003 -0.000000001 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000090 RMS 0.000000027 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000080 RMS 0.000000015 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38937 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49745 0.53870 0.60800 Eigenvalues --- 0.67286 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R9 R5 R17 D67 D69 1 -0.57041 -0.57041 0.14524 -0.13514 0.13514 R23 R10 R6 D47 D23 1 -0.12683 0.12595 0.12595 0.11274 -0.11274 Angle between quadratic step and forces= 75.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R2 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R5 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R6 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R7 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R10 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R11 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R14 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R17 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R24 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R25 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A1 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A2 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A3 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A4 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A5 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A6 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A7 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A8 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A9 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A10 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A11 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A12 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A13 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A14 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A15 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A16 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A17 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A18 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A19 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A20 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A21 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A22 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A25 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A26 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A27 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A28 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A29 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A30 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A31 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A32 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A33 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A34 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A35 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A36 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A37 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A38 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A39 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A40 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A41 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A42 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A45 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A46 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A47 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A48 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A49 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 D1 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D2 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D3 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D4 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D5 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D6 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D7 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D8 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D9 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D10 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D11 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D12 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D13 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D14 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D15 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D16 3.05375 0.00000 0.00000 0.00000 0.00000 3.05374 D17 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D18 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D19 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D20 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D21 3.05064 0.00000 0.00000 0.00000 0.00000 3.05064 D22 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D23 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D24 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D25 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D26 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D27 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D28 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D29 2.96479 0.00000 0.00000 0.00000 0.00000 2.96480 D30 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D31 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D32 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D33 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D34 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D35 -0.56221 0.00000 0.00000 0.00000 0.00000 -0.56220 D36 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D37 1.54484 0.00000 0.00000 0.00000 0.00000 1.54484 D38 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D39 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D40 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D41 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D42 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D43 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D44 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D45 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D46 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D47 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D48 -2.72338 0.00000 0.00000 0.00000 0.00000 -2.72339 D49 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D50 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D51 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D52 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D55 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D56 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D59 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D60 -2.03090 0.00000 0.00000 0.00000 0.00000 -2.03091 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D64 -1.86265 0.00000 0.00000 0.00000 0.00000 -1.86266 D65 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D68 1.86265 0.00000 0.00000 0.00000 0.00000 1.86265 D69 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D72 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D73 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D74 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D75 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D76 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D77 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D78 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D79 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D80 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D81 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D82 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D85 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.368854D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.409 -DE/DX = 0.0 ! ! R2 R(1,18) 1.409 -DE/DX = 0.0 ! ! R3 R(2,4) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,11) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,14) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,21) 1.3931 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,12) 2.1624 -DE/DX = 0.0 ! ! R10 R(3,20) 1.3931 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1224 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1261 -DE/DX = 0.0 ! ! R13 R(4,7) 1.523 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1224 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1261 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0929 -DE/DX = 0.0 ! ! R17 R(12,14) 1.4085 -DE/DX = 0.0 ! ! R18 R(12,16) 1.4892 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0929 -DE/DX = 0.0 ! ! R20 R(14,18) 1.4892 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2206 -DE/DX = 0.0 ! ! R22 R(18,19) 1.2206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3972 -DE/DX = 0.0 ! ! R24 R(20,23) 1.1006 -DE/DX = 0.0 ! ! R25 R(21,22) 1.1006 -DE/DX = 0.0 ! ! A1 A(16,1,18) 107.9643 -DE/DX = 0.0 ! ! A2 A(4,2,11) 116.2572 -DE/DX = 0.0 ! ! A3 A(4,2,14) 94.836 -DE/DX = 0.0 ! ! A4 A(4,2,21) 119.9215 -DE/DX = 0.0 ! ! A5 A(11,2,14) 98.0385 -DE/DX = 0.0 ! ! A6 A(11,2,21) 119.9727 -DE/DX = 0.0 ! ! A7 A(14,2,21) 96.7503 -DE/DX = 0.0 ! ! A8 A(7,3,10) 116.2572 -DE/DX = 0.0 ! ! A9 A(7,3,12) 94.836 -DE/DX = 0.0 ! ! A10 A(7,3,20) 119.9215 -DE/DX = 0.0 ! ! A11 A(10,3,12) 98.0385 -DE/DX = 0.0 ! ! A12 A(10,3,20) 119.9727 -DE/DX = 0.0 ! ! A13 A(12,3,20) 96.7502 -DE/DX = 0.0 ! ! A14 A(2,4,5) 110.0826 -DE/DX = 0.0 ! ! A15 A(2,4,6) 107.456 -DE/DX = 0.0 ! ! A16 A(2,4,7) 113.5599 -DE/DX = 0.0 ! ! A17 A(5,4,6) 106.4387 -DE/DX = 0.0 ! ! A18 A(5,4,7) 109.9447 -DE/DX = 0.0 ! ! A19 A(6,4,7) 109.0782 -DE/DX = 0.0 ! ! A20 A(3,7,4) 113.5599 -DE/DX = 0.0 ! ! A21 A(3,7,8) 110.0826 -DE/DX = 0.0 ! ! A22 A(3,7,9) 107.456 -DE/DX = 0.0 ! ! A23 A(4,7,8) 109.9447 -DE/DX = 0.0 ! ! A24 A(4,7,9) 109.0782 -DE/DX = 0.0 ! ! A25 A(8,7,9) 106.4387 -DE/DX = 0.0 ! ! A26 A(3,12,13) 88.6201 -DE/DX = 0.0 ! ! A27 A(3,12,14) 107.577 -DE/DX = 0.0 ! ! A28 A(3,12,16) 100.0222 -DE/DX = 0.0 ! ! A29 A(13,12,14) 126.1484 -DE/DX = 0.0 ! ! A30 A(13,12,16) 120.5096 -DE/DX = 0.0 ! ! A31 A(14,12,16) 106.9985 -DE/DX = 0.0 ! ! A32 A(2,14,12) 107.577 -DE/DX = 0.0 ! ! A33 A(2,14,15) 88.6201 -DE/DX = 0.0 ! ! A34 A(2,14,18) 100.0222 -DE/DX = 0.0 ! ! A35 A(12,14,15) 126.1484 -DE/DX = 0.0 ! ! A36 A(12,14,18) 106.9985 -DE/DX = 0.0 ! ! A37 A(15,14,18) 120.5096 -DE/DX = 0.0 ! ! A38 A(1,16,12) 109.0179 -DE/DX = 0.0 ! ! A39 A(1,16,17) 116.2183 -DE/DX = 0.0 ! ! A40 A(12,16,17) 134.7616 -DE/DX = 0.0 ! ! A41 A(1,18,14) 109.0179 -DE/DX = 0.0 ! ! A42 A(1,18,19) 116.2183 -DE/DX = 0.0 ! ! A43 A(14,18,19) 134.7616 -DE/DX = 0.0 ! ! A44 A(3,20,21) 118.2163 -DE/DX = 0.0 ! ! A45 A(3,20,23) 120.7315 -DE/DX = 0.0 ! ! A46 A(21,20,23) 120.3283 -DE/DX = 0.0 ! ! A47 A(2,21,20) 118.2163 -DE/DX = 0.0 ! ! A48 A(2,21,22) 120.7315 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.3283 -DE/DX = 0.0 ! ! D1 D(18,1,16,12) 0.5275 -DE/DX = 0.0 ! ! D2 D(18,1,16,17) -179.0119 -DE/DX = 0.0 ! ! D3 D(16,1,18,14) -0.5275 -DE/DX = 0.0 ! ! D4 D(16,1,18,19) 179.0119 -DE/DX = 0.0 ! ! D5 D(11,2,4,5) -46.115 -DE/DX = 0.0 ! ! D6 D(11,2,4,6) 69.4048 -DE/DX = 0.0 ! ! D7 D(11,2,4,7) -169.8703 -DE/DX = 0.0 ! ! D8 D(14,2,4,5) 55.318 -DE/DX = 0.0 ! ! D9 D(14,2,4,6) 170.8377 -DE/DX = 0.0 ! ! D10 D(14,2,4,7) -68.4373 -DE/DX = 0.0 ! ! D11 D(21,2,4,5) 155.9672 -DE/DX = 0.0 ! ! D12 D(21,2,4,6) -88.5131 -DE/DX = 0.0 ! ! D13 D(21,2,4,7) 32.2119 -DE/DX = 0.0 ! ! D14 D(4,2,14,12) 63.4114 -DE/DX = 0.0 ! ! D15 D(4,2,14,15) -64.2734 -DE/DX = 0.0 ! ! D16 D(4,2,14,18) 174.9667 -DE/DX = 0.0 ! ! D17 D(11,2,14,12) -179.1798 -DE/DX = 0.0 ! ! D18 D(11,2,14,15) 53.1354 -DE/DX = 0.0 ! ! D19 D(11,2,14,18) -67.6245 -DE/DX = 0.0 ! ! D20 D(21,2,14,12) -57.5262 -DE/DX = 0.0 ! ! D21 D(21,2,14,15) 174.7891 -DE/DX = 0.0 ! ! D22 D(21,2,14,18) 54.0291 -DE/DX = 0.0 ! ! D23 D(4,2,21,20) -33.6771 -DE/DX = 0.0 ! ! D24 D(4,2,21,22) 156.0385 -DE/DX = 0.0 ! ! D25 D(11,2,21,20) 169.2274 -DE/DX = 0.0 ! ! D26 D(11,2,21,22) -1.0571 -DE/DX = 0.0 ! ! D27 D(14,2,21,20) 65.8822 -DE/DX = 0.0 ! ! D28 D(14,2,21,22) -104.4022 -DE/DX = 0.0 ! ! D29 D(10,3,7,4) 169.8702 -DE/DX = 0.0 ! ! D30 D(10,3,7,8) 46.1149 -DE/DX = 0.0 ! ! D31 D(10,3,7,9) -69.4048 -DE/DX = 0.0 ! ! D32 D(12,3,7,4) 68.4372 -DE/DX = 0.0 ! ! D33 D(12,3,7,8) -55.3181 -DE/DX = 0.0 ! ! D34 D(12,3,7,9) -170.8378 -DE/DX = 0.0 ! ! D35 D(20,3,7,4) -32.212 -DE/DX = 0.0 ! ! D36 D(20,3,7,8) -155.9673 -DE/DX = 0.0 ! ! D37 D(20,3,7,9) 88.513 -DE/DX = 0.0 ! ! D38 D(7,3,12,13) 64.2734 -DE/DX = 0.0 ! ! D39 D(7,3,12,14) -63.4113 -DE/DX = 0.0 ! ! D40 D(7,3,12,16) -174.9667 -DE/DX = 0.0 ! ! D41 D(10,3,12,13) -53.1354 -DE/DX = 0.0 ! ! D42 D(10,3,12,14) 179.1798 -DE/DX = 0.0 ! ! D43 D(10,3,12,16) 67.6245 -DE/DX = 0.0 ! ! D44 D(20,3,12,13) -174.7891 -DE/DX = 0.0 ! ! D45 D(20,3,12,14) 57.5262 -DE/DX = 0.0 ! ! D46 D(20,3,12,16) -54.0291 -DE/DX = 0.0 ! ! D47 D(7,3,20,21) 33.6771 -DE/DX = 0.0 ! ! D48 D(7,3,20,23) -156.0385 -DE/DX = 0.0 ! ! D49 D(10,3,20,21) -169.2274 -DE/DX = 0.0 ! ! D50 D(10,3,20,23) 1.0571 -DE/DX = 0.0 ! ! D51 D(12,3,20,21) -65.8822 -DE/DX = 0.0 ! ! D52 D(12,3,20,23) 104.4022 -DE/DX = 0.0 ! ! D53 D(2,4,7,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,4,7,8) 123.8304 -DE/DX = 0.0 ! ! D55 D(2,4,7,9) -119.8072 -DE/DX = 0.0 ! ! D56 D(5,4,7,3) -123.8303 -DE/DX = 0.0 ! ! D57 D(5,4,7,8) 0.0001 -DE/DX = 0.0 ! ! D58 D(5,4,7,9) 116.3624 -DE/DX = 0.0 ! ! D59 D(6,4,7,3) 119.8074 -DE/DX = 0.0 ! ! D60 D(6,4,7,8) -116.3623 -DE/DX = 0.0 ! ! D61 D(6,4,7,9) 0.0001 -DE/DX = 0.0 ! ! D62 D(3,12,14,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,12,14,15) 101.5442 -DE/DX = 0.0 ! ! D64 D(3,12,14,18) -106.7223 -DE/DX = 0.0 ! ! D65 D(13,12,14,2) -101.5443 -DE/DX = 0.0 ! ! D66 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D67 D(13,12,14,18) 151.7335 -DE/DX = 0.0 ! ! D68 D(16,12,14,2) 106.7223 -DE/DX = 0.0 ! ! D69 D(16,12,14,15) -151.7335 -DE/DX = 0.0 ! ! D70 D(16,12,14,18) 0.0 -DE/DX = 0.0 ! ! D71 D(3,12,16,1) 111.6816 -DE/DX = 0.0 ! ! D72 D(3,12,16,17) -68.9003 -DE/DX = 0.0 ! ! D73 D(13,12,16,1) -153.9738 -DE/DX = 0.0 ! ! D74 D(13,12,16,17) 25.4443 -DE/DX = 0.0 ! ! D75 D(14,12,16,1) -0.3244 -DE/DX = 0.0 ! ! D76 D(14,12,16,17) 179.0937 -DE/DX = 0.0 ! ! D77 D(2,14,18,1) -111.6816 -DE/DX = 0.0 ! ! D78 D(2,14,18,19) 68.9003 -DE/DX = 0.0 ! ! D79 D(12,14,18,1) 0.3244 -DE/DX = 0.0 ! ! D80 D(12,14,18,19) -179.0937 -DE/DX = 0.0 ! ! D81 D(15,14,18,1) 153.9738 -DE/DX = 0.0 ! ! D82 D(15,14,18,19) -25.4443 -DE/DX = 0.0 ! ! D83 D(3,20,21,2) 0.0 -DE/DX = 0.0 ! ! D84 D(3,20,21,22) 170.3251 -DE/DX = 0.0 ! ! D85 D(23,20,21,2) -170.325 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 15:33:45 2016.