Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8680. 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=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full gfprint --------------------------------------------------------------------- 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=1,24=100,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27037 0.69662 -0.94599 C 1.30617 1.36705 0.08602 C 1.30521 -1.36745 0.08749 C -0.27073 -0.69719 -0.94554 H -0.05598 1.18071 -1.87052 H -0.05649 -1.18239 -1.86957 C 1.028 0.76331 1.40528 H 1.8965 1.15193 1.99456 H 0.09247 1.15494 1.88202 C 1.02706 -0.76208 1.40602 H 1.89467 -1.15125 1.99623 H 0.09085 -1.15217 1.88266 H 1.14946 -2.40738 -0.04621 H 1.15121 2.40696 -0.04855 C 2.34246 -0.72093 -0.65995 C 2.34319 0.71907 -0.66046 C -1.41156 -1.14279 -0.19691 C -1.41077 1.14319 -0.197 O -1.94904 2.20899 0.05289 O -1.95013 -2.20839 0.05301 O -2.14605 0.00049 0.13321 H 3.13332 -1.31756 -1.05251 H 3.13374 1.31477 -1.05491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3938 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0654 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.4356 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4773 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.06 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.4327 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.0 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4773 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.06 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.4327 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0654 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.4354 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1192 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1207 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5254 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1192 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1207 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.44 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.0656 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0656 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.3984 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.3984 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.5877 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 97.8653 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 104.6368 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 117.0464 calculate D2E/DX2 analytically ! ! A5 A(4,1,18) 108.1013 calculate D2E/DX2 analytically ! ! A6 A(5,1,18) 118.1158 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 100.1011 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 98.5179 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 98.633 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 119.1312 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 114.6304 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 118.9076 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 100.0968 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 98.5024 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 98.6141 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 119.1399 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 114.6481 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 118.9014 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.5784 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 117.0694 calculate D2E/DX2 analytically ! ! A21 A(1,4,17) 108.1075 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 97.8682 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 104.6454 calculate D2E/DX2 analytically ! ! A24 A(6,4,17) 118.0834 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 100.4962 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 113.2206 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 114.1568 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 107.6069 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.3322 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.411 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 114.1571 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 100.4998 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 113.2209 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.3348 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 110.4145 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 107.5957 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 116.8607 calculate D2E/DX2 analytically ! ! A38 A(3,15,22) 118.48 calculate D2E/DX2 analytically ! ! A39 A(16,15,22) 124.0134 calculate D2E/DX2 analytically ! ! A40 A(2,16,15) 116.8554 calculate D2E/DX2 analytically ! ! A41 A(2,16,23) 118.493 calculate D2E/DX2 analytically ! ! A42 A(15,16,23) 124.0251 calculate D2E/DX2 analytically ! ! A43 A(4,17,20) 136.7956 calculate D2E/DX2 analytically ! ! A44 A(4,17,21) 106.6637 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 115.7171 calculate D2E/DX2 analytically ! ! A46 A(1,18,19) 136.8175 calculate D2E/DX2 analytically ! ! A47 A(1,18,21) 106.6604 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 115.6935 calculate D2E/DX2 analytically ! ! A49 A(17,21,18) 109.6434 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7098 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.5094 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.3695 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 177.8524 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 56.0716 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -65.0683 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,7) 55.9978 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -65.783 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 173.0771 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0189 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -110.1586 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,17) 113.5116 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 110.186 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0085 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,17) -136.3213 calculate D2E/DX2 analytically ! ! D16 D(18,1,4,3) -113.4652 calculate D2E/DX2 analytically ! ! D17 D(18,1,4,6) 136.3573 calculate D2E/DX2 analytically ! ! D18 D(18,1,4,17) 0.0275 calculate D2E/DX2 analytically ! ! D19 D(2,1,18,19) 69.2102 calculate D2E/DX2 analytically ! ! D20 D(2,1,18,21) -122.2124 calculate D2E/DX2 analytically ! ! D21 D(4,1,18,19) -174.0522 calculate D2E/DX2 analytically ! ! D22 D(4,1,18,21) -5.4748 calculate D2E/DX2 analytically ! ! D23 D(5,1,18,19) -38.2414 calculate D2E/DX2 analytically ! ! D24 D(5,1,18,21) 130.336 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -178.8984 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,9) -64.4273 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,10) 63.0422 calculate D2E/DX2 analytically ! ! D28 D(14,2,7,8) -73.1438 calculate D2E/DX2 analytically ! ! D29 D(14,2,7,9) 41.3273 calculate D2E/DX2 analytically ! ! D30 D(14,2,7,10) 168.7968 calculate D2E/DX2 analytically ! ! D31 D(16,2,7,8) 76.6593 calculate D2E/DX2 analytically ! ! D32 D(16,2,7,9) -168.8696 calculate D2E/DX2 analytically ! ! D33 D(16,2,7,10) -41.4001 calculate D2E/DX2 analytically ! ! D34 D(1,2,16,15) -62.7954 calculate D2E/DX2 analytically ! ! D35 D(1,2,16,23) 125.9077 calculate D2E/DX2 analytically ! ! D36 D(7,2,16,15) 42.5572 calculate D2E/DX2 analytically ! ! D37 D(7,2,16,23) -128.7396 calculate D2E/DX2 analytically ! ! D38 D(14,2,16,15) -167.5677 calculate D2E/DX2 analytically ! ! D39 D(14,2,16,23) 21.1355 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,1) 59.6858 calculate D2E/DX2 analytically ! ! D41 D(10,3,4,6) -177.8526 calculate D2E/DX2 analytically ! ! D42 D(10,3,4,17) -56.0292 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -178.53 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) -56.0684 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,17) 65.755 calculate D2E/DX2 analytically ! ! D46 D(15,3,4,1) -57.4057 calculate D2E/DX2 analytically ! ! D47 D(15,3,4,6) 65.0559 calculate D2E/DX2 analytically ! ! D48 D(15,3,4,17) -173.1206 calculate D2E/DX2 analytically ! ! D49 D(4,3,10,7) -63.0842 calculate D2E/DX2 analytically ! ! D50 D(4,3,10,11) 178.851 calculate D2E/DX2 analytically ! ! D51 D(4,3,10,12) 64.3907 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,7) -168.8208 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,11) 73.1144 calculate D2E/DX2 analytically ! ! D54 D(13,3,10,12) -41.3458 calculate D2E/DX2 analytically ! ! D55 D(15,3,10,7) 41.3397 calculate D2E/DX2 analytically ! ! D56 D(15,3,10,11) -76.7252 calculate D2E/DX2 analytically ! ! D57 D(15,3,10,12) 168.8146 calculate D2E/DX2 analytically ! ! D58 D(4,3,15,16) 62.8435 calculate D2E/DX2 analytically ! ! D59 D(4,3,15,22) -125.9935 calculate D2E/DX2 analytically ! ! D60 D(10,3,15,16) -42.4996 calculate D2E/DX2 analytically ! ! D61 D(10,3,15,22) 128.6635 calculate D2E/DX2 analytically ! ! D62 D(13,3,15,16) 167.5841 calculate D2E/DX2 analytically ! ! D63 D(13,3,15,22) -21.2529 calculate D2E/DX2 analytically ! ! D64 D(1,4,17,20) 174.045 calculate D2E/DX2 analytically ! ! D65 D(1,4,17,21) 5.4302 calculate D2E/DX2 analytically ! ! D66 D(3,4,17,20) -69.221 calculate D2E/DX2 analytically ! ! D67 D(3,4,17,21) 122.1641 calculate D2E/DX2 analytically ! ! D68 D(6,4,17,20) 38.2253 calculate D2E/DX2 analytically ! ! D69 D(6,4,17,21) -130.3896 calculate D2E/DX2 analytically ! ! D70 D(2,7,10,3) 0.0316 calculate D2E/DX2 analytically ! ! D71 D(2,7,10,11) 112.3168 calculate D2E/DX2 analytically ! ! D72 D(2,7,10,12) -128.8718 calculate D2E/DX2 analytically ! ! D73 D(8,7,10,3) -112.2474 calculate D2E/DX2 analytically ! ! D74 D(8,7,10,11) 0.0378 calculate D2E/DX2 analytically ! ! D75 D(8,7,10,12) 118.8492 calculate D2E/DX2 analytically ! ! D76 D(9,7,10,3) 128.9312 calculate D2E/DX2 analytically ! ! D77 D(9,7,10,11) -118.7835 calculate D2E/DX2 analytically ! ! D78 D(9,7,10,12) 0.0278 calculate D2E/DX2 analytically ! ! D79 D(3,15,16,2) -0.0299 calculate D2E/DX2 analytically ! ! D80 D(3,15,16,23) 170.7365 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,2) -170.6544 calculate D2E/DX2 analytically ! ! D82 D(22,15,16,23) 0.112 calculate D2E/DX2 analytically ! ! D83 D(4,17,21,18) -9.011 calculate D2E/DX2 analytically ! ! D84 D(20,17,21,18) 179.616 calculate D2E/DX2 analytically ! ! D85 D(1,18,21,17) 9.0274 calculate D2E/DX2 analytically ! ! D86 D(19,18,21,17) -179.6226 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 6 0 -0.270371 0.696620 -0.945989 2 6 0 1.306167 1.367050 0.086024 3 6 0 1.305214 -1.367453 0.087494 4 6 0 -0.270729 -0.697192 -0.945536 5 1 0 -0.055982 1.180712 -1.870523 6 1 0 -0.056488 -1.182394 -1.869567 7 6 0 1.028001 0.763306 1.405282 8 1 0 1.896500 1.151930 1.994555 9 1 0 0.092474 1.154942 1.882016 10 6 0 1.027064 -0.762085 1.406019 11 1 0 1.894673 -1.151250 1.996225 12 1 0 0.090849 -1.152173 1.882664 13 1 0 1.149460 -2.407378 -0.046209 14 1 0 1.151208 2.406957 -0.048554 15 6 0 2.342456 -0.720933 -0.659950 16 6 0 2.343188 0.719067 -0.660458 17 6 0 -1.411561 -1.142793 -0.196908 18 6 0 -1.410767 1.143191 -0.197003 19 8 0 -1.949043 2.208991 0.052895 20 8 0 -1.950126 -2.208388 0.053013 21 8 0 -2.146046 0.000495 0.133213 22 1 0 3.133318 -1.317563 -1.052506 23 1 0 3.133741 1.314769 -1.054907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.000000 0.000000 3 C 2.794809 2.734503 0.000000 4 C 1.393812 2.794962 2.000000 0.000000 5 H 1.065397 2.391286 3.489962 2.104339 0.000000 6 H 2.104623 3.490104 2.391352 1.065436 2.363107 7 C 2.686763 1.477270 2.520625 3.057139 3.475650 8 H 3.680957 2.009294 3.214622 4.093931 4.330340 9 H 2.887790 2.177988 3.324685 3.399613 3.755563 10 C 3.056648 2.520615 1.477277 2.686687 3.960199 11 H 4.093735 3.215127 2.009344 3.680909 4.918825 12 H 3.398499 3.324364 2.177996 2.887293 4.421575 13 H 3.529919 3.779993 1.059990 2.398012 4.201857 14 H 2.398235 1.059968 3.780001 3.530188 2.506104 15 C 2.986326 2.447456 1.432666 2.628852 3.291542 16 C 2.629206 1.432665 2.447527 2.986574 2.726425 17 C 2.290606 3.710176 2.740844 1.435445 3.168163 18 C 1.435587 2.740794 3.709560 2.290633 2.153490 19 O 2.470420 3.362493 4.835529 3.501357 2.888005 20 O 3.501236 4.836144 3.362381 2.470058 4.332871 21 O 2.273197 3.713149 3.712757 2.273165 3.126698 22 H 3.956435 3.441203 2.155006 3.461769 4.133058 23 H 3.461496 2.155106 3.441352 3.956055 3.295077 6 7 8 9 10 6 H 0.000000 7 C 3.960619 0.000000 8 H 4.918808 1.119180 0.000000 9 H 4.422636 1.120654 1.807536 0.000000 10 C 3.475659 1.525391 2.183059 2.185182 0.000000 11 H 4.330398 2.183084 2.303181 2.929075 1.119169 12 H 3.755244 2.185225 2.929469 2.307115 1.120651 13 H 2.505899 3.489243 4.170307 4.186334 2.197939 14 H 4.202150 2.197819 2.510947 2.532897 3.489129 15 C 2.725995 2.862856 3.279160 3.878520 2.449526 16 C 3.291799 2.449276 2.726902 3.423431 2.862921 17 C 2.153040 3.485927 4.583834 3.444362 2.942993 18 C 3.168579 2.942656 3.967496 2.565579 3.484649 19 O 4.333488 3.575157 4.435722 2.936749 4.417629 20 O 2.887013 4.419145 5.464235 4.339292 3.575763 21 O 3.126757 3.503514 4.597018 3.066273 3.502882 22 H 3.295561 3.847480 4.112505 4.896063 3.284693 23 H 4.132439 3.284933 3.294921 4.230883 3.848060 11 12 13 14 15 11 H 0.000000 12 H 1.807395 0.000000 13 H 2.510924 2.533130 0.000000 14 H 4.170695 4.185854 4.814336 0.000000 15 C 2.727810 3.423535 2.154997 3.402437 0.000000 16 C 3.279819 3.878407 3.402490 2.155045 1.440000 17 C 3.967504 2.565530 2.860195 4.380699 3.805919 18 C 4.582646 3.442174 4.379959 2.860570 4.216155 19 O 5.462774 4.336662 5.560702 3.108222 5.244957 20 O 4.435775 2.937481 3.107552 5.561475 4.598598 21 O 4.596165 3.064786 4.085389 4.086072 4.614782 22 H 3.294945 4.230744 2.477099 4.336904 1.065613 23 H 4.114115 4.896358 4.336959 2.477107 2.219506 16 17 18 19 20 16 C 0.000000 17 C 4.216579 0.000000 18 C 3.806160 2.285984 0.000000 19 O 4.599130 3.403783 1.219885 0.000000 20 O 5.245148 1.219839 3.403895 4.417379 0.000000 21 O 4.615136 1.398411 1.398368 2.218719 2.219004 22 H 2.219430 4.628015 5.237930 6.284019 5.277987 23 H 1.065563 5.237895 4.627958 5.278405 6.283775 21 22 23 21 O 0.000000 22 H 5.569101 0.000000 23 H 5.569120 2.632333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290633 0.696634 -0.939952 2 6 0 1.307727 1.367037 0.057950 3 6 0 1.306781 -1.367466 0.059406 4 6 0 -0.290994 -0.697177 -0.939508 5 1 0 -0.096158 1.180736 -1.868873 6 1 0 -0.096665 -1.182370 -1.867936 7 6 0 1.057972 0.763279 1.382874 8 1 0 1.938938 1.151888 1.953351 9 1 0 0.132910 1.154917 1.879609 10 6 0 1.057037 -0.762111 1.383612 11 1 0 1.937126 -1.151291 1.955031 12 1 0 0.131278 -1.152197 1.880262 13 1 0 1.148180 -2.407387 -0.070932 14 1 0 1.149921 2.406948 -0.073254 15 6 0 2.327725 -0.720946 -0.710149 16 6 0 2.328460 0.719054 -0.710654 17 6 0 -1.415478 -1.142778 -0.166541 18 6 0 -1.414665 1.143206 -0.166624 19 8 0 -1.947436 2.209007 0.094797 20 8 0 -1.948557 -2.208371 0.094884 21 8 0 -2.142687 0.000512 0.179303 22 1 0 3.109963 -1.317578 -1.119618 23 1 0 3.110358 1.314754 -1.121995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671403 0.8759633 0.6602321 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.549216303596 1.316447993292 -1.776251452333 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.471245597359 2.583325218055 0.109508696648 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.469457900832 -2.584136447345 0.112260736745 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.549898875097 -1.317474461597 -1.775412824744 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.181712167398 2.231268083488 -3.531658908842 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.182669663418 -2.234356132412 -3.529887624702 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.999276698190 1.442388601852 2.613253043592 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.664062514565 2.176752326227 3.691298280502 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 0.251163090591 2.182477222535 3.551945492620 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.997509571111 -1.440181520098 2.614647525821 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.660637259893 -2.175625586067 3.694473511195 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.248079053801 -2.177337232649 3.553180811916 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.169745051284 -4.549302848218 -0.134041584236 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.173035482693 4.548472254464 -0.138430150814 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.398763443970 -1.362389891699 -1.341986784045 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 4.400150987310 1.358815209899 -1.342941674400 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -2.674864972543 -2.159536888982 -0.314716550247 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 -2.673329427467 2.160346709071 -0.314874654416 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 49 - 52 -3.680120871594 4.174419095550 0.179140675220 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 53 - 56 -3.682238988270 -4.173216837384 0.179304719277 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 57 - 60 -4.049091542501 0.000967904450 0.338834378358 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 61 - 61 5.876977523502 -2.489861873801 -2.115771213832 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 5.877725352988 2.484525350815 -2.120263172382 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 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 472.2776587766 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) = -0.272520739916E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.00D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.51D-04 Max=6.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.22D-04 Max=1.40D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.45D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.91D-06 Max=8.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.21D-06 Max=1.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.31D-07 Max=2.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=3.54D-08 Max=3.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.90D-09 Max=8.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58383 -1.46551 -1.44573 -1.37067 -1.24467 Alpha occ. eigenvalues -- -1.20296 -1.17627 -0.99139 -0.89077 -0.87984 Alpha occ. eigenvalues -- -0.83606 -0.81267 -0.68415 -0.66889 -0.66567 Alpha occ. eigenvalues -- -0.66208 -0.63054 -0.59658 -0.58075 -0.56934 Alpha occ. eigenvalues -- -0.55764 -0.54423 -0.54208 -0.53672 -0.52633 Alpha occ. eigenvalues -- -0.48685 -0.47642 -0.46346 -0.45188 -0.44326 Alpha occ. eigenvalues -- -0.43155 -0.42300 -0.36656 -0.36012 Alpha virt. eigenvalues -- -0.03010 -0.00891 0.01958 0.05544 0.06395 Alpha virt. eigenvalues -- 0.07865 0.10990 0.11017 0.11224 0.11840 Alpha virt. eigenvalues -- 0.11913 0.12536 0.13260 0.13603 0.13972 Alpha virt. eigenvalues -- 0.14694 0.15020 0.15290 0.15479 0.15778 Alpha virt. eigenvalues -- 0.15934 0.16290 0.16764 0.17329 0.18611 Alpha virt. eigenvalues -- 0.20012 0.22993 0.23407 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.58383 -1.46551 -1.44573 -1.37067 -1.24467 1 1 C 1S 0.31444 -0.06281 -0.07826 -0.10068 -0.45448 2 1PX -0.05978 -0.08403 0.03645 0.02652 0.04010 3 1PY -0.06083 0.01312 -0.05191 0.06349 0.10569 4 1PZ 0.05828 -0.00426 -0.02472 -0.00466 0.01623 5 2 C 1S 0.16651 -0.32220 -0.03697 0.04842 0.06306 6 1PX -0.01493 -0.03642 0.01138 0.01287 0.06348 7 1PY -0.04469 0.08466 -0.00118 -0.00681 -0.01751 8 1PZ 0.00088 -0.02015 0.00086 0.01042 0.05923 9 3 C 1S 0.16653 -0.32215 0.03706 0.04837 0.06280 10 1PX -0.01492 -0.03646 -0.01138 0.01288 0.06346 11 1PY 0.04470 -0.08466 -0.00116 0.00681 0.01752 12 1PZ 0.00082 -0.02005 -0.00087 0.01041 0.05921 13 4 C 1S 0.31449 -0.06276 0.07831 -0.10071 -0.45456 14 1PX -0.05978 -0.08406 -0.03647 0.02650 0.04005 15 1PY 0.06087 -0.01312 -0.05192 -0.06349 -0.10565 16 1PZ 0.05825 -0.00425 0.02472 -0.00464 0.01629 17 5 H 1S 0.08875 -0.02920 -0.02970 -0.02061 -0.15881 18 6 H 1S 0.08876 -0.02918 0.02975 -0.02060 -0.15883 19 7 C 1S 0.14858 -0.31024 -0.01907 0.05710 0.17757 20 1PX -0.00332 -0.02822 0.00376 0.00741 0.02777 21 1PY -0.01922 0.04204 -0.00996 -0.00558 -0.03010 22 1PZ -0.04327 0.07389 0.00735 -0.00782 0.00036 23 8 H 1S 0.04375 -0.10471 -0.00586 0.02155 0.07264 24 9 H 1S 0.05333 -0.08321 -0.01413 0.01802 0.05093 25 10 C 1S 0.14860 -0.31020 0.01912 0.05706 0.17742 26 1PX -0.00330 -0.02829 -0.00375 0.00743 0.02780 27 1PY 0.01917 -0.04195 -0.00997 0.00559 0.03014 28 1PZ -0.04329 0.07391 -0.00736 -0.00781 0.00039 29 11 H 1S 0.04375 -0.10468 0.00588 0.02153 0.07258 30 12 H 1S 0.05336 -0.08320 0.01413 0.01799 0.05087 31 13 H 1S 0.05152 -0.08955 0.01886 0.01705 0.00822 32 14 H 1S 0.05151 -0.08957 -0.01883 0.01708 0.00833 33 15 C 1S 0.12544 -0.30999 0.01093 0.05049 0.10166 34 1PX -0.03851 0.06419 -0.00553 -0.00504 0.01023 35 1PY 0.01735 -0.04528 -0.00648 0.00662 0.01794 36 1PZ 0.02460 -0.06015 0.00281 0.01120 0.03109 37 16 C 1S 0.12543 -0.31001 -0.01085 0.05051 0.10181 38 1PX -0.03853 0.06427 0.00550 -0.00507 0.01015 39 1PY -0.01730 0.04517 -0.00650 -0.00659 -0.01784 40 1PZ 0.02460 -0.06016 -0.00279 0.01120 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0.00573 0.01176 55 1PY -0.00018 0.03262 -0.00770 -0.00712 0.00620 56 1PZ -0.00788 0.06043 -0.00722 -0.01908 -0.00476 57 21 O 1S 0.00001 0.05337 0.00001 -0.01347 0.00000 58 1PX 0.00001 0.06280 0.00002 -0.01943 0.00001 59 1PY 0.00091 0.00019 0.00722 -0.00004 0.02341 60 1PZ 0.00001 0.00886 0.00000 -0.00431 -0.00001 61 22 H 1S 0.12829 -0.14440 -0.03129 -0.20816 -0.27300 62 23 H 1S -0.12809 -0.14443 0.03114 -0.20846 0.27283 56 57 58 59 60 V V V V V Eigenvalues -- 0.16290 0.16764 0.17329 0.18611 0.20012 1 1 C 1S -0.21295 0.00929 0.00407 -0.01654 0.04496 2 1PX -0.13521 0.00684 0.03309 -0.01525 0.01612 3 1PY 0.02660 0.00766 -0.00563 0.01618 -0.25137 4 1PZ 0.40797 -0.01607 0.01167 -0.01402 0.00907 5 2 C 1S -0.04341 -0.03475 -0.22945 0.05172 0.01039 6 1PX 0.04780 -0.17713 -0.16255 0.08380 -0.00115 7 1PY -0.04156 -0.05104 -0.06423 -0.32713 0.01905 8 1PZ -0.11282 0.28332 0.15707 0.01570 -0.01519 9 3 C 1S 0.04335 -0.03435 0.22944 -0.05172 -0.01038 10 1PX -0.04783 -0.17685 0.16264 -0.08398 0.00120 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0.05320 0.00248 31 13 H 1S -0.05345 0.06768 -0.19399 -0.20199 0.02146 32 14 H 1S 0.05352 0.06792 0.19385 0.20213 -0.02147 33 15 C 1S 0.02590 0.22921 0.10371 0.13324 -0.00273 34 1PX -0.02412 0.02081 0.30280 -0.27589 -0.00637 35 1PY -0.06697 -0.22615 0.36089 0.32767 -0.01474 36 1PZ 0.00216 -0.02008 -0.19457 0.18571 -0.00157 37 16 C 1S -0.02591 0.22909 -0.10402 -0.13314 0.00272 38 1PX 0.02407 0.02009 -0.30241 0.27628 0.00635 39 1PY -0.06700 0.22657 0.36100 0.32739 -0.01476 40 1PZ -0.00205 -0.02034 0.19442 -0.18616 0.00157 41 17 C 1S 0.08450 -0.00011 -0.00568 -0.00213 0.04651 42 1PX 0.06447 -0.01370 0.00459 -0.01100 -0.22066 43 1PY 0.00181 -0.01122 0.01958 0.02436 0.44462 44 1PZ 0.02749 -0.00940 0.01537 -0.00301 0.11332 45 18 C 1S -0.08458 -0.00012 0.00570 0.00212 -0.04648 46 1PX -0.06457 -0.01371 -0.00456 0.01101 0.22062 47 1PY 0.00175 0.01126 0.01957 0.02436 0.44489 48 1PZ -0.02735 -0.00944 -0.01534 0.00301 -0.11320 49 19 O 1S 0.00664 -0.00423 -0.00572 -0.00482 -0.05580 50 1PX 0.03272 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0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264676 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.264679 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.278038 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854598 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854604 Mulliken charges: 1 1 C -0.221780 2 C -0.039301 3 C -0.039219 4 C -0.221991 5 H 0.153081 6 H 0.153075 7 C -0.153549 8 H 0.093746 9 H 0.114219 10 C -0.153539 11 H 0.093749 12 H 0.114210 13 H 0.136650 14 H 0.136629 15 C -0.157161 16 C -0.157128 17 C 0.332462 18 C 0.332443 19 O -0.264676 20 O -0.264679 21 O -0.278038 22 H 0.145402 23 H 0.145396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068699 2 C 0.097328 3 C 0.097431 4 C -0.068916 7 C 0.054416 10 C 0.054420 15 C -0.011759 16 C -0.011733 17 C 0.332462 18 C 0.332443 19 O -0.264676 20 O -0.264679 21 O -0.278038 APT charges: 1 1 C -0.221780 2 C -0.039301 3 C -0.039219 4 C -0.221991 5 H 0.153081 6 H 0.153075 7 C -0.153549 8 H 0.093746 9 H 0.114219 10 C -0.153539 11 H 0.093749 12 H 0.114210 13 H 0.136650 14 H 0.136629 15 C -0.157161 16 C -0.157128 17 C 0.332462 18 C 0.332443 19 O -0.264676 20 O -0.264679 21 O -0.278038 22 H 0.145402 23 H 0.145396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.068699 2 C 0.097328 3 C 0.097431 4 C -0.068916 7 C 0.054416 10 C 0.054420 15 C -0.011759 16 C -0.011733 17 C 0.332462 18 C 0.332443 19 O -0.264676 20 O -0.264679 21 O -0.278038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1870 Y= -0.0015 Z= -1.0476 Tot= 6.2751 N-N= 4.722776587766D+02 E-N=-8.461474087245D+02 KE=-4.732548843156D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.583825 -1.411563 2 O -1.465507 -1.332891 3 O -1.445735 -1.222773 4 O -1.370673 -1.150103 5 O -1.244666 -1.118848 6 O -1.202961 -1.119064 7 O -1.176273 -1.097906 8 O -0.991392 -0.895250 9 O -0.890770 -0.839462 10 O -0.879837 -0.823615 11 O -0.836062 -0.756273 12 O -0.812675 -0.751453 13 O -0.684147 -0.644105 14 O -0.668886 -0.662002 15 O -0.665673 -0.626125 16 O -0.662076 -0.623353 17 O -0.630540 -0.585253 18 O -0.596579 -0.550251 19 O -0.580754 -0.541622 20 O -0.569343 -0.496030 21 O -0.557639 -0.525105 22 O -0.544225 -0.518750 23 O -0.542082 -0.508057 24 O -0.536718 -0.513869 25 O -0.526328 -0.505520 26 O -0.486849 -0.473451 27 O -0.476421 -0.495214 28 O -0.463458 -0.452970 29 O -0.451878 -0.423116 30 O -0.443265 -0.439172 31 O -0.431553 -0.394754 32 O -0.422996 -0.394514 33 O -0.366556 -0.376725 34 O -0.360121 -0.393583 35 V -0.030101 -0.291865 36 V -0.008907 -0.288577 37 V 0.019582 -0.264050 38 V 0.055435 -0.236319 39 V 0.063946 -0.254066 40 V 0.078650 -0.228980 41 V 0.109902 -0.244842 42 V 0.110175 -0.218949 43 V 0.112238 -0.226687 44 V 0.118397 -0.246592 45 V 0.119131 -0.262987 46 V 0.125361 -0.285525 47 V 0.132602 -0.257724 48 V 0.136028 -0.199081 49 V 0.139717 -0.215837 50 V 0.146937 -0.263116 51 V 0.150197 -0.278906 52 V 0.152897 -0.265226 53 V 0.154788 -0.211895 54 V 0.157782 -0.259297 55 V 0.159342 -0.246189 56 V 0.162905 -0.251099 57 V 0.167636 -0.234809 58 V 0.173288 -0.191976 59 V 0.186108 -0.193767 60 V 0.200120 -0.104928 61 V 0.229933 -0.077596 62 V 0.234070 -0.086808 Total kinetic energy from orbitals=-4.732548843156D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.967 0.015 107.213 -0.890 -0.007 44.110 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.076185246 0.072594270 0.010391794 2 6 -0.041901164 -0.046594116 -0.039421954 3 6 -0.041905361 0.046574246 -0.039519829 4 6 0.076195546 -0.072585991 0.010348078 5 1 0.006192593 0.019513003 -0.024172738 6 1 0.006214749 -0.019482931 -0.024151280 7 6 0.004530032 -0.003123250 0.015175650 8 1 0.002162082 -0.002895043 0.014499841 9 1 -0.001154341 0.000049897 -0.002981824 10 6 0.004556087 0.003113406 0.015155251 11 1 0.002174138 0.002910173 0.014490350 12 1 -0.001164283 -0.000048154 -0.002989364 13 1 -0.002602528 -0.031891717 0.000348344 14 1 -0.002591417 0.031904154 0.000294981 15 6 -0.000803129 0.094205425 0.015695622 16 6 -0.001042769 -0.094203244 0.015598073 17 6 -0.041911855 -0.017507199 0.004821854 18 6 -0.041902103 0.017594222 0.004704390 19 8 0.001190504 0.005874904 0.007002433 20 8 0.001078537 -0.005921149 0.007034796 21 8 -0.031058648 -0.000057141 0.033748746 22 1 0.013758186 -0.007315888 -0.018052740 23 1 0.013799897 0.007292124 -0.018020475 ------------------------------------------------------------------- Cartesian Forces: Max 0.094205425 RMS 0.030502621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068951205 RMS 0.014014521 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 --- -0.04824 -0.00080 0.00221 0.00431 0.00933 Eigenvalues --- 0.01136 0.01296 0.01405 0.01884 0.02284 Eigenvalues --- 0.02304 0.02615 0.02873 0.03218 0.03471 Eigenvalues --- 0.03714 0.03714 0.04123 0.04290 0.04414 Eigenvalues --- 0.04480 0.04779 0.05031 0.05297 0.06618 Eigenvalues --- 0.06726 0.07338 0.07768 0.08156 0.08169 Eigenvalues --- 0.08956 0.10246 0.10339 0.10498 0.12385 Eigenvalues --- 0.13663 0.15348 0.17250 0.18496 0.28624 Eigenvalues --- 0.31103 0.32292 0.32364 0.33465 0.36366 Eigenvalues --- 0.38574 0.39490 0.39860 0.40601 0.41363 Eigenvalues --- 0.41411 0.42009 0.42795 0.43711 0.44037 Eigenvalues --- 0.46560 0.47965 0.49039 0.54565 0.60808 Eigenvalues --- 0.73070 1.19471 1.20701 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D37 1 0.56082 0.56066 -0.13513 0.13507 -0.12644 D61 D60 D36 D24 D69 1 0.12641 0.11975 -0.11974 0.11782 -0.11772 RFO step: Lambda0=3.806859397D-02 Lambda=-6.58492506D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.03131866 RMS(Int)= 0.00345225 Iteration 2 RMS(Cart)= 0.00531286 RMS(Int)= 0.00061928 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00061925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 -0.03765 0.00000 -0.01353 -0.01307 3.76638 R2 2.63392 0.06275 0.00000 0.02009 0.02067 2.65460 R3 2.01331 0.03109 0.00000 0.02212 0.02212 2.03542 R4 2.71287 0.05921 0.00000 0.03856 0.03846 2.75132 R5 2.79164 0.02091 0.00000 0.01306 0.01284 2.80447 R6 2.00305 0.03164 0.00000 0.02757 0.02757 2.03062 R7 2.70734 0.01866 0.00000 -0.00685 -0.00684 2.70051 R8 3.77945 -0.03763 0.00000 0.24444 0.24400 4.02345 R9 2.79165 0.02088 0.00000 0.00035 0.00048 2.79213 R10 2.00309 0.03163 0.00000 0.02212 0.02212 2.02521 R11 2.70735 0.01866 0.00000 -0.02192 -0.02183 2.68552 R12 2.01338 0.03107 0.00000 0.01297 0.01297 2.02636 R13 2.71260 0.05936 0.00000 0.02045 0.02088 2.73348 R14 2.11494 0.00831 0.00000 0.00698 0.00698 2.12193 R15 2.11773 -0.00029 0.00000 -0.00009 -0.00009 2.11764 R16 2.88257 -0.01055 0.00000 -0.00561 -0.00573 2.87684 R17 2.11492 0.00832 0.00000 0.00899 0.00899 2.12391 R18 2.11772 -0.00028 0.00000 0.00030 0.00030 2.11802 R19 2.72121 -0.06895 0.00000 -0.04635 -0.04625 2.67496 R20 2.01372 0.02096 0.00000 0.02162 0.02162 2.03534 R21 2.01362 0.02099 0.00000 0.02091 0.02091 2.03454 R22 2.30516 0.00614 0.00000 0.00096 0.00096 2.30612 R23 2.64261 0.03232 0.00000 0.01503 0.01477 2.65738 R24 2.30525 0.00604 0.00000 0.00049 0.00049 2.30574 R25 2.64253 0.03240 0.00000 0.00663 0.00603 2.64856 A1 1.91267 -0.00789 0.00000 0.00570 0.00580 1.91847 A2 1.70807 -0.00127 0.00000 -0.00562 -0.00557 1.70250 A3 1.82626 0.01107 0.00000 -0.01341 -0.01394 1.81232 A4 2.04284 0.00525 0.00000 0.01797 0.01757 2.06041 A5 1.88672 -0.00869 0.00000 -0.01416 -0.01354 1.87318 A6 2.06151 0.00243 0.00000 0.00704 0.00688 2.06839 A7 1.74709 0.01262 0.00000 0.01538 0.01554 1.76264 A8 1.71946 -0.00542 0.00000 -0.00908 -0.00929 1.71017 A9 1.72147 -0.00395 0.00000 0.00360 0.00383 1.72530 A10 2.07923 -0.00547 0.00000 -0.02071 -0.02044 2.05879 A11 2.00068 -0.00234 0.00000 0.01167 0.01100 2.01168 A12 2.07533 0.00626 0.00000 0.00421 0.00441 2.07974 A13 1.74702 0.01261 0.00000 -0.03107 -0.03051 1.71651 A14 1.71919 -0.00541 0.00000 -0.04242 -0.04206 1.67713 A15 1.72114 -0.00395 0.00000 -0.04702 -0.04632 1.67482 A16 2.07938 -0.00547 0.00000 0.00319 0.00008 2.07947 A17 2.00099 -0.00234 0.00000 0.03713 0.03513 2.03611 A18 2.07522 0.00627 0.00000 0.02334 0.02018 2.09540 A19 1.91250 -0.00787 0.00000 -0.03549 -0.03584 1.87666 A20 2.04325 0.00523 0.00000 0.04654 0.04379 2.08704 A21 1.88683 -0.00871 0.00000 0.00145 0.00024 1.88707 A22 1.70812 -0.00128 0.00000 -0.05109 -0.04945 1.65867 A23 1.82641 0.01105 0.00000 -0.02685 -0.02699 1.79942 A24 2.06094 0.00247 0.00000 0.04129 0.03847 2.09941 A25 1.75399 0.01180 0.00000 0.02365 0.02367 1.77766 A26 1.97607 -0.00284 0.00000 -0.00960 -0.00925 1.96682 A27 1.99241 -0.00494 0.00000 -0.00174 -0.00223 1.99018 A28 1.87809 -0.00186 0.00000 -0.00419 -0.00422 1.87388 A29 1.92566 -0.00721 0.00000 -0.01467 -0.01450 1.91116 A30 1.92704 0.00513 0.00000 0.00672 0.00678 1.93381 A31 1.99242 -0.00492 0.00000 -0.00160 -0.00167 1.99074 A32 1.75405 0.01179 0.00000 0.01909 0.01930 1.77335 A33 1.97608 -0.00284 0.00000 -0.00696 -0.00708 1.96900 A34 1.92571 -0.00721 0.00000 -0.01414 -0.01416 1.91154 A35 1.92710 0.00512 0.00000 0.00830 0.00837 1.93547 A36 1.87790 -0.00185 0.00000 -0.00517 -0.00517 1.87273 A37 2.03960 0.00693 0.00000 0.01102 0.01092 2.05052 A38 2.06787 0.00344 0.00000 0.01177 0.01167 2.07954 A39 2.16444 -0.00997 0.00000 -0.01886 -0.01901 2.14543 A40 2.03951 0.00695 0.00000 0.00998 0.00972 2.04924 A41 2.06809 0.00342 0.00000 0.01150 0.01138 2.07947 A42 2.16465 -0.00998 0.00000 -0.01660 -0.01680 2.14784 A43 2.38753 -0.00353 0.00000 -0.00104 -0.00165 2.38588 A44 1.86163 0.00850 0.00000 0.00877 0.00943 1.87107 A45 2.01964 -0.00368 0.00000 -0.00220 -0.00280 2.01685 A46 2.38792 -0.00362 0.00000 -0.01113 -0.01132 2.37659 A47 1.86157 0.00854 0.00000 0.01351 0.01341 1.87499 A48 2.01923 -0.00361 0.00000 0.00278 0.00263 2.02187 A49 1.91364 0.00121 0.00000 -0.00793 -0.00811 1.90553 D1 -1.04213 -0.00237 0.00000 -0.02066 -0.02083 -1.06296 D2 3.11558 0.00142 0.00000 -0.00047 -0.00080 3.11477 D3 1.00129 -0.00262 0.00000 -0.00339 -0.00393 0.99735 D4 3.10411 -0.00458 0.00000 -0.04034 -0.04015 3.06396 D5 0.97863 -0.00079 0.00000 -0.02015 -0.02013 0.95850 D6 -1.13566 -0.00483 0.00000 -0.02307 -0.02326 -1.15892 D7 0.97735 -0.01030 0.00000 -0.04140 -0.04103 0.93631 D8 -1.14813 -0.00651 0.00000 -0.02120 -0.02101 -1.16914 D9 3.02076 -0.01056 0.00000 -0.02413 -0.02414 2.99663 D10 0.00033 0.00000 0.00000 0.01079 0.01024 0.01057 D11 -1.92263 0.00395 0.00000 0.07265 0.07335 -1.84928 D12 1.98115 0.00438 0.00000 -0.03821 -0.03857 1.94258 D13 1.92311 -0.00395 0.00000 0.01775 0.01732 1.94043 D14 0.00015 0.00001 0.00000 0.07961 0.08042 0.08057 D15 -2.37925 0.00044 0.00000 -0.03125 -0.03149 -2.41075 D16 -1.98034 -0.00440 0.00000 0.03118 0.03081 -1.94953 D17 2.37988 -0.00044 0.00000 0.09303 0.09392 2.47380 D18 0.00048 -0.00002 0.00000 -0.01782 -0.01800 -0.01752 D19 1.20795 0.00144 0.00000 -0.01059 -0.01082 1.19713 D20 -2.13301 0.01038 0.00000 0.02587 0.02569 -2.10731 D21 -3.03778 -0.00608 0.00000 -0.01720 -0.01696 -3.05474 D22 -0.09555 0.00286 0.00000 0.01926 0.01956 -0.07600 D23 -0.66744 -0.00519 0.00000 0.00175 0.00192 -0.66552 D24 2.27479 0.00375 0.00000 0.03821 0.03843 2.31323 D25 -3.12237 0.00030 0.00000 0.02824 0.02842 -3.09394 D26 -1.12447 0.00357 0.00000 0.03270 0.03289 -1.09158 D27 1.10029 0.00389 0.00000 0.03204 0.03222 1.13252 D28 -1.27660 -0.00011 0.00000 0.01998 0.01991 -1.25668 D29 0.72130 0.00316 0.00000 0.02443 0.02438 0.74568 D30 2.94606 0.00348 0.00000 0.02378 0.02372 2.96978 D31 1.33796 -0.00104 0.00000 0.01262 0.01230 1.35025 D32 -2.94733 0.00223 0.00000 0.01708 0.01676 -2.93057 D33 -0.72257 0.00255 0.00000 0.01643 0.01610 -0.70647 D34 -1.09599 -0.00905 0.00000 -0.04263 -0.04288 -1.13887 D35 2.19750 -0.01081 0.00000 -0.07473 -0.07505 2.12245 D36 0.74276 0.00258 0.00000 -0.01999 -0.01989 0.72287 D37 -2.24693 0.00082 0.00000 -0.05209 -0.05206 -2.29899 D38 -2.92461 -0.00212 0.00000 -0.03537 -0.03557 -2.96018 D39 0.36888 -0.00388 0.00000 -0.06747 -0.06774 0.30114 D40 1.04171 0.00237 0.00000 0.00358 0.00396 1.04567 D41 -3.10411 0.00456 0.00000 0.01634 0.01673 -3.08739 D42 -0.97789 0.01032 0.00000 0.03226 0.03212 -0.94578 D43 -3.11594 -0.00143 0.00000 -0.01476 -0.01479 -3.13072 D44 -0.97858 0.00076 0.00000 -0.00200 -0.00202 -0.98060 D45 1.14764 0.00652 0.00000 0.01392 0.01337 1.16101 D46 -1.00192 0.00263 0.00000 -0.01420 -0.01397 -1.01589 D47 1.13544 0.00482 0.00000 -0.00143 -0.00120 1.13424 D48 -3.02152 0.01058 0.00000 0.01448 0.01419 -3.00734 D49 -1.10103 -0.00389 0.00000 -0.01374 -0.01324 -1.11426 D50 3.12154 -0.00029 0.00000 -0.00786 -0.00742 3.11412 D51 1.12383 -0.00357 0.00000 -0.00970 -0.00926 1.11457 D52 -2.94648 -0.00349 0.00000 0.05541 0.05531 -2.89117 D53 1.27609 0.00011 0.00000 0.06129 0.06112 1.33721 D54 -0.72162 -0.00317 0.00000 0.05945 0.05928 -0.66234 D55 0.72151 -0.00254 0.00000 -0.07232 -0.07268 0.64884 D56 -1.33911 0.00105 0.00000 -0.06644 -0.06686 -1.40597 D57 2.94637 -0.00222 0.00000 -0.06827 -0.06870 2.87767 D58 1.09683 0.00901 0.00000 0.01220 0.01184 1.10866 D59 -2.19900 0.01082 0.00000 0.03706 0.03701 -2.16199 D60 -0.74176 -0.00261 0.00000 0.06131 0.06214 -0.67962 D61 2.24560 -0.00081 0.00000 0.08617 0.08731 2.33291 D62 2.92489 0.00210 0.00000 -0.05959 -0.06068 2.86422 D63 -0.37093 0.00391 0.00000 -0.03473 -0.03551 -0.40644 D64 3.03766 0.00606 0.00000 0.04713 0.04743 3.08509 D65 0.09477 -0.00284 0.00000 0.00916 0.00952 0.10429 D66 -1.20813 -0.00145 0.00000 -0.00629 -0.00607 -1.21421 D67 2.13217 -0.01035 0.00000 -0.04426 -0.04398 2.08818 D68 0.66716 0.00518 0.00000 -0.06742 -0.06794 0.59922 D69 -2.27573 -0.00372 0.00000 -0.10540 -0.10585 -2.38158 D70 0.00055 0.00000 0.00000 0.03537 0.03501 0.03556 D71 1.96030 0.00718 0.00000 0.04914 0.04895 2.00925 D72 -2.24924 0.00357 0.00000 0.03905 0.03887 -2.21036 D73 -1.95909 -0.00718 0.00000 0.01634 0.01621 -1.94288 D74 0.00066 0.00000 0.00000 0.03012 0.03014 0.03080 D75 2.07431 -0.00361 0.00000 0.02003 0.02007 2.09438 D76 2.25027 -0.00357 0.00000 0.02654 0.02629 2.27657 D77 -2.07316 0.00361 0.00000 0.04031 0.04023 -2.03293 D78 0.00049 0.00000 0.00000 0.03022 0.03015 0.03064 D79 -0.00052 0.00002 0.00000 -0.02152 -0.02134 -0.02186 D80 2.97991 0.00330 0.00000 0.01540 0.01502 2.99493 D81 -2.97848 -0.00332 0.00000 -0.05108 -0.05065 -3.02913 D82 0.00196 -0.00004 0.00000 -0.01415 -0.01430 -0.01234 D83 -0.15727 0.00416 0.00000 0.00373 0.00358 -0.15369 D84 3.13489 -0.00225 0.00000 -0.02488 -0.02498 3.10991 D85 0.15756 -0.00416 0.00000 -0.01420 -0.01438 0.14318 D86 -3.13501 0.00225 0.00000 0.01124 0.01151 -3.12350 Item Value Threshold Converged? Maximum Force 0.068951 0.000450 NO RMS Force 0.014015 0.000300 NO Maximum Displacement 0.151947 0.001800 NO RMS Displacement 0.032193 0.001200 NO Predicted change in Energy=-9.304313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272750 0.714135 -0.970755 2 6 0 1.302375 1.345444 0.074621 3 6 0 1.372378 -1.382658 0.126842 4 6 0 -0.297795 -0.690139 -0.997474 5 1 0 -0.051728 1.234356 -1.887633 6 1 0 -0.026775 -1.207342 -1.896851 7 6 0 1.013685 0.755433 1.405405 8 1 0 1.867742 1.145924 2.020994 9 1 0 0.067485 1.150596 1.857409 10 6 0 1.027480 -0.766738 1.424833 11 1 0 1.869491 -1.126440 2.076632 12 1 0 0.075381 -1.169615 1.857735 13 1 0 1.184213 -2.427206 -0.021630 14 1 0 1.151600 2.401862 -0.051563 15 6 0 2.359362 -0.719538 -0.651427 16 6 0 2.334948 0.695664 -0.669526 17 6 0 -1.428492 -1.134954 -0.212612 18 6 0 -1.413923 1.153172 -0.180362 19 8 0 -1.923497 2.222810 0.111111 20 8 0 -1.951935 -2.201653 0.065612 21 8 0 -2.150988 0.011557 0.162872 22 1 0 3.152811 -1.297072 -1.095209 23 1 0 3.112133 1.290832 -1.117735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.993083 0.000000 3 C 2.882309 2.729499 0.000000 4 C 1.404751 2.802415 2.129119 0.000000 5 H 1.077100 2.386708 3.596519 2.134622 0.000000 6 H 2.147145 3.488561 2.466515 1.072301 2.441843 7 C 2.702361 1.484062 2.516906 3.095720 3.494076 8 H 3.703877 2.036618 3.197956 4.143891 4.355404 9 H 2.881800 2.177441 3.333914 3.416444 3.747874 10 C 3.102003 2.521894 1.477529 2.762208 4.017648 11 H 4.154934 3.231080 2.028411 3.786505 4.997983 12 H 3.416149 3.318212 2.173380 2.919140 4.452305 13 H 3.590488 3.775727 1.071696 2.483148 4.291452 14 H 2.392093 1.074558 3.795149 3.543440 2.486407 15 C 3.014199 2.430744 1.421115 2.679757 3.340548 16 C 2.625103 1.429047 2.424905 2.993215 2.733166 17 C 2.308604 3.700339 2.832219 1.446494 3.211667 18 C 1.455937 2.735006 3.779984 2.304606 2.185621 19 O 2.484251 3.343255 4.884920 3.515273 2.911277 20 O 3.520730 4.813784 3.424261 2.480122 4.385443 21 O 2.303586 3.703074 3.789359 2.296324 3.179103 22 H 3.974281 3.431545 2.161174 3.504940 4.159945 23 H 3.436802 2.167929 3.423925 3.945417 3.256678 6 7 8 9 10 6 H 0.000000 7 C 3.979942 0.000000 8 H 4.947379 1.122875 0.000000 9 H 4.434323 1.120605 1.807680 0.000000 10 C 3.512715 1.522357 2.172492 2.187437 0.000000 11 H 4.403514 2.173567 2.273046 2.912074 1.123926 12 H 3.756165 2.188796 2.932735 2.320225 1.120807 13 H 2.543819 3.492091 4.172144 4.192676 2.207708 14 H 4.221375 2.202840 2.527000 2.526884 3.497881 15 C 2.735449 2.866521 3.295978 3.878706 2.467183 16 C 3.271925 2.460619 2.767655 3.425456 2.869569 17 C 2.192422 3.486512 4.588743 3.427342 2.974661 18 C 3.231492 2.926795 3.951625 2.519342 3.496162 19 O 4.404023 3.529225 4.379592 2.857132 4.401310 20 O 2.923381 4.397079 5.442401 4.304204 3.575386 21 O 3.200071 3.480286 4.570514 3.015043 3.507271 22 H 3.280312 3.878364 4.162974 4.922222 3.338996 23 H 4.086641 3.325112 3.379515 4.259228 3.878662 11 12 13 14 15 11 H 0.000000 12 H 1.807930 0.000000 13 H 2.562089 2.518542 0.000000 14 H 4.182522 4.190360 4.829271 0.000000 15 C 2.801402 3.422723 2.166507 3.400244 0.000000 16 C 3.328378 3.869362 3.390616 2.166403 1.415528 17 C 4.014648 2.559135 2.921064 4.380854 3.835749 18 C 4.590365 3.430336 4.426580 2.856173 4.238705 19 O 5.428398 4.307524 5.594473 3.084598 5.251834 20 O 4.450122 2.896001 3.145458 5.553198 4.614986 21 O 4.595842 3.037178 4.135840 4.082478 4.641211 22 H 3.425872 4.266931 2.511007 4.333146 1.077056 23 H 4.194203 4.912136 4.329218 2.492950 2.196746 16 17 18 19 20 16 C 0.000000 17 C 4.209918 0.000000 18 C 3.808231 2.288399 0.000000 19 O 4.590852 3.409458 1.220143 0.000000 20 O 5.226111 1.220348 3.406584 4.424789 0.000000 21 O 4.613514 1.406227 1.401556 2.223527 2.224271 22 H 2.195701 4.668362 5.262670 6.293940 5.312646 23 H 1.076630 5.226946 4.624153 5.266518 6.264387 21 22 23 21 O 0.000000 22 H 5.605851 0.000000 23 H 5.565693 2.588321 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300781 0.705807 -0.974418 2 6 0 1.277476 1.367451 0.047204 3 6 0 1.396227 -1.358852 0.104957 4 6 0 -0.301470 -0.698756 -0.997425 5 1 0 -0.101822 1.227412 -1.895553 6 1 0 -0.034013 -1.213487 -1.899284 7 6 0 1.017893 0.775970 1.383320 8 1 0 1.873484 1.183031 1.985909 9 1 0 0.071308 1.155637 1.847632 10 6 0 1.058758 -0.745666 1.406191 11 1 0 1.916021 -1.088797 2.046950 12 1 0 0.120059 -1.164069 1.853395 13 1 0 1.224420 -2.406934 -0.038357 14 1 0 1.106371 2.420720 -0.079374 15 6 0 2.360381 -0.680547 -0.688691 16 6 0 2.310802 0.733955 -0.709828 17 6 0 -1.413052 -1.161299 -0.195687 18 6 0 -1.438321 1.126807 -0.169115 19 8 0 -1.962516 2.188091 0.126933 20 8 0 -1.913683 -2.236294 0.092415 21 8 0 -2.150290 -0.026674 0.187173 22 1 0 3.157580 -1.245218 -1.142198 23 1 0 3.071031 1.341503 -1.170337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2555476 0.8678427 0.6585493 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 470.9196866361 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000219 0.001979 -0.007425 Ang= -0.88 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) = -0.364607400879E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054734652 0.047943877 0.009573023 2 6 -0.035393871 -0.033385819 -0.031584536 3 6 -0.035224108 0.032156931 -0.032705969 4 6 0.053489421 -0.047532735 0.008841988 5 1 0.003925949 0.014142456 -0.014484716 6 1 0.004980863 -0.014342824 -0.014321908 7 6 0.005810381 0.000068694 0.010355874 8 1 0.000212564 -0.001862471 0.010535738 9 1 -0.001157397 -0.000329447 -0.002596984 10 6 0.005318524 0.000495301 0.010605019 11 1 -0.000212821 0.002139990 0.010567424 12 1 -0.001153507 0.000222732 -0.002716350 13 1 -0.001090802 -0.021416663 0.000943716 14 1 -0.000487083 0.020991790 0.001083499 15 6 0.001878559 0.060137906 0.013834052 16 6 0.003183217 -0.059233229 0.015052865 17 6 -0.029665262 -0.009202916 0.000143108 18 6 -0.029653375 0.009551773 0.000408387 19 8 0.001806452 0.003671144 0.005306670 20 8 0.001730799 -0.003836801 0.005310485 21 8 -0.016752093 -0.000230359 0.025432710 22 1 0.006827012 -0.004987082 -0.014781512 23 1 0.006891927 0.004837750 -0.014802584 ------------------------------------------------------------------- Cartesian Forces: Max 0.060137906 RMS 0.021085826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043222401 RMS 0.009313174 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04860 0.00082 0.00228 0.00432 0.00934 Eigenvalues --- 0.01136 0.01296 0.01392 0.01883 0.02282 Eigenvalues --- 0.02323 0.02614 0.02871 0.03217 0.03483 Eigenvalues --- 0.03711 0.03717 0.04122 0.04294 0.04400 Eigenvalues --- 0.04475 0.04771 0.05011 0.05295 0.06603 Eigenvalues --- 0.06723 0.07335 0.07763 0.08149 0.08168 Eigenvalues --- 0.08944 0.10243 0.10326 0.10487 0.12377 Eigenvalues --- 0.13654 0.15335 0.17237 0.18479 0.28646 Eigenvalues --- 0.31098 0.32292 0.32365 0.33463 0.36445 Eigenvalues --- 0.38580 0.39487 0.39857 0.40589 0.41404 Eigenvalues --- 0.41409 0.42008 0.42803 0.43688 0.44032 Eigenvalues --- 0.46568 0.47960 0.49037 0.54553 0.60807 Eigenvalues --- 0.73011 1.19471 1.20698 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D61 1 -0.56899 -0.54928 -0.13706 0.13523 -0.13057 D37 D60 D36 D69 D24 1 0.12944 -0.12217 0.12167 0.12099 -0.11924 RFO step: Lambda0=2.581660366D-02 Lambda=-3.83899620D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.04452477 RMS(Int)= 0.00192051 Iteration 2 RMS(Cart)= 0.00197796 RMS(Int)= 0.00070016 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00070016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76638 -0.03023 0.00000 0.17161 0.17157 3.93795 R2 2.65460 0.04089 0.00000 0.01817 0.01942 2.67401 R3 2.03542 0.01997 0.00000 0.01789 0.01789 2.05332 R4 2.75132 0.03789 0.00000 0.03315 0.03353 2.78486 R5 2.80447 0.01377 0.00000 0.00518 0.00520 2.80967 R6 2.03062 0.02058 0.00000 0.02943 0.02943 2.06005 R7 2.70051 0.01204 0.00000 -0.02745 -0.02747 2.67303 R8 4.02345 -0.03117 0.00000 0.13336 0.13349 4.15694 R9 2.79213 0.01398 0.00000 0.00834 0.00829 2.80042 R10 2.02521 0.02093 0.00000 0.03115 0.03115 2.05636 R11 2.68552 0.01230 0.00000 -0.02432 -0.02440 2.66112 R12 2.02636 0.02019 0.00000 0.01991 0.01991 2.04626 R13 2.73348 0.03775 0.00000 0.03532 0.03559 2.76907 R14 2.12193 0.00529 0.00000 0.00808 0.00808 2.13000 R15 2.11764 -0.00019 0.00000 0.00123 0.00123 2.11887 R16 2.87684 -0.00617 0.00000 -0.00384 -0.00387 2.87297 R17 2.12391 0.00528 0.00000 0.00767 0.00767 2.13158 R18 2.11802 -0.00015 0.00000 0.00138 0.00138 2.11939 R19 2.67496 -0.04322 0.00000 -0.04225 -0.04236 2.63260 R20 2.03534 0.01379 0.00000 0.02503 0.02503 2.06037 R21 2.03454 0.01381 0.00000 0.02513 0.02513 2.05966 R22 2.30612 0.00382 0.00000 0.00104 0.00104 2.30716 R23 2.65738 0.01965 0.00000 0.00878 0.00784 2.66523 R24 2.30574 0.00373 0.00000 0.00094 0.00094 2.30667 R25 2.64856 0.01965 0.00000 0.00909 0.00822 2.65677 A1 1.91847 -0.00479 0.00000 -0.02264 -0.02272 1.89575 A2 1.70250 -0.00094 0.00000 -0.04477 -0.04318 1.65932 A3 1.81232 0.00664 0.00000 -0.04063 -0.04159 1.77073 A4 2.06041 0.00389 0.00000 0.05478 0.05271 2.11312 A5 1.87318 -0.00594 0.00000 -0.00604 -0.00675 1.86643 A6 2.06839 0.00168 0.00000 0.03444 0.03121 2.09960 A7 1.76264 0.00816 0.00000 -0.01548 -0.01522 1.74742 A8 1.71017 -0.00304 0.00000 -0.03428 -0.03451 1.67566 A9 1.72530 -0.00276 0.00000 -0.03514 -0.03422 1.69108 A10 2.05879 -0.00400 0.00000 -0.01268 -0.01409 2.04471 A11 2.01168 -0.00096 0.00000 0.04029 0.03917 2.05085 A12 2.07974 0.00381 0.00000 0.01816 0.01646 2.09620 A13 1.71651 0.00835 0.00000 -0.01040 -0.01020 1.70631 A14 1.67713 -0.00326 0.00000 -0.03330 -0.03368 1.64345 A15 1.67482 -0.00269 0.00000 -0.02925 -0.02842 1.64640 A16 2.07947 -0.00381 0.00000 -0.01958 -0.02050 2.05897 A17 2.03611 -0.00108 0.00000 0.03530 0.03432 2.07043 A18 2.09540 0.00402 0.00000 0.01380 0.01252 2.10792 A19 1.87666 -0.00439 0.00000 -0.01319 -0.01317 1.86349 A20 2.08704 0.00380 0.00000 0.04886 0.04706 2.13410 A21 1.88707 -0.00599 0.00000 -0.01019 -0.01055 1.87651 A22 1.65867 -0.00115 0.00000 -0.04465 -0.04340 1.61527 A23 1.79942 0.00652 0.00000 -0.04062 -0.04150 1.75792 A24 2.09941 0.00186 0.00000 0.02855 0.02544 2.12485 A25 1.77766 0.00876 0.00000 0.03499 0.03530 1.81296 A26 1.96682 -0.00228 0.00000 -0.01304 -0.01276 1.95406 A27 1.99018 -0.00344 0.00000 -0.00388 -0.00470 1.98548 A28 1.87388 -0.00138 0.00000 -0.00771 -0.00776 1.86611 A29 1.91116 -0.00452 0.00000 -0.01518 -0.01509 1.89607 A30 1.93381 0.00309 0.00000 0.00593 0.00616 1.93997 A31 1.99074 -0.00355 0.00000 -0.00325 -0.00416 1.98658 A32 1.77335 0.00894 0.00000 0.03761 0.03794 1.81129 A33 1.96900 -0.00237 0.00000 -0.01560 -0.01524 1.95375 A34 1.91154 -0.00468 0.00000 -0.01668 -0.01660 1.89494 A35 1.93547 0.00329 0.00000 0.00698 0.00721 1.94268 A36 1.87273 -0.00140 0.00000 -0.00784 -0.00787 1.86486 A37 2.05052 0.00396 0.00000 0.01080 0.00995 2.06047 A38 2.07954 0.00237 0.00000 0.01766 0.01694 2.09648 A39 2.14543 -0.00595 0.00000 -0.01995 -0.02075 2.12468 A40 2.04924 0.00411 0.00000 0.00995 0.00918 2.05842 A41 2.07947 0.00226 0.00000 0.01780 0.01708 2.09655 A42 2.14784 -0.00602 0.00000 -0.01999 -0.02079 2.12706 A43 2.38588 -0.00286 0.00000 -0.01153 -0.01259 2.37330 A44 1.87107 0.00612 0.00000 0.01734 0.01772 1.88879 A45 2.01685 -0.00243 0.00000 0.00215 0.00115 2.01800 A46 2.37659 -0.00292 0.00000 -0.01017 -0.01131 2.36529 A47 1.87499 0.00610 0.00000 0.01541 0.01594 1.89093 A48 2.02187 -0.00231 0.00000 0.00289 0.00180 2.02367 A49 1.90553 0.00046 0.00000 -0.01170 -0.01196 1.89357 D1 -1.06296 -0.00182 0.00000 -0.01699 -0.01734 -1.08030 D2 3.11477 0.00107 0.00000 0.01128 0.01103 3.12581 D3 0.99735 -0.00139 0.00000 0.01058 0.00995 1.00731 D4 3.06396 -0.00383 0.00000 -0.04679 -0.04652 3.01743 D5 0.95850 -0.00094 0.00000 -0.01851 -0.01815 0.94036 D6 -1.15892 -0.00340 0.00000 -0.01921 -0.01923 -1.17814 D7 0.93631 -0.00735 0.00000 -0.05457 -0.05391 0.88240 D8 -1.16914 -0.00446 0.00000 -0.02629 -0.02553 -1.19467 D9 2.99663 -0.00692 0.00000 -0.02699 -0.02661 2.97001 D10 0.01057 -0.00014 0.00000 -0.00064 -0.00057 0.01000 D11 -1.84928 0.00242 0.00000 0.04002 0.04072 -1.80856 D12 1.94258 0.00252 0.00000 -0.05820 -0.05830 1.88428 D13 1.94043 -0.00243 0.00000 -0.04159 -0.04240 1.89802 D14 0.08057 0.00013 0.00000 -0.00093 -0.00111 0.07946 D15 -2.41075 0.00023 0.00000 -0.09914 -0.10013 -2.51088 D16 -1.94953 -0.00249 0.00000 0.06100 0.06123 -1.88831 D17 2.47380 0.00008 0.00000 0.10166 0.10252 2.57632 D18 -0.01752 0.00017 0.00000 0.00345 0.00350 -0.01402 D19 1.19713 0.00017 0.00000 -0.00746 -0.00801 1.18912 D20 -2.10731 0.00743 0.00000 0.06106 0.06040 -2.04691 D21 -3.05474 -0.00468 0.00000 -0.05480 -0.05457 -3.10931 D22 -0.07600 0.00258 0.00000 0.01372 0.01385 -0.06215 D23 -0.66552 -0.00365 0.00000 0.05843 0.05906 -0.60646 D24 2.31323 0.00361 0.00000 0.12694 0.12748 2.44070 D25 -3.09394 0.00028 0.00000 0.02931 0.02912 -3.06482 D26 -1.09158 0.00259 0.00000 0.03430 0.03413 -1.05745 D27 1.13252 0.00191 0.00000 0.02772 0.02758 1.16009 D28 -1.25668 0.00022 0.00000 -0.02501 -0.02470 -1.28139 D29 0.74568 0.00253 0.00000 -0.02001 -0.01970 0.72598 D30 2.96978 0.00185 0.00000 -0.02659 -0.02625 2.94353 D31 1.35025 -0.00065 0.00000 0.06493 0.06487 1.41512 D32 -2.93057 0.00166 0.00000 0.06993 0.06987 -2.86070 D33 -0.70647 0.00098 0.00000 0.06334 0.06332 -0.64315 D34 -1.13887 -0.00548 0.00000 -0.03678 -0.03642 -1.17529 D35 2.12245 -0.00823 0.00000 -0.10500 -0.10527 2.01719 D36 0.72287 0.00210 0.00000 -0.06124 -0.06178 0.66109 D37 -2.29899 -0.00065 0.00000 -0.12945 -0.13063 -2.42962 D38 -2.96018 -0.00134 0.00000 0.01996 0.02095 -2.93923 D39 0.30114 -0.00409 0.00000 -0.04826 -0.04790 0.25324 D40 1.04567 0.00157 0.00000 0.01732 0.01754 1.06321 D41 -3.08739 0.00385 0.00000 0.04724 0.04674 -3.04065 D42 -0.94578 0.00709 0.00000 0.05224 0.05165 -0.89413 D43 -3.13072 -0.00137 0.00000 -0.01289 -0.01263 3.13983 D44 -0.98060 0.00092 0.00000 0.01703 0.01656 -0.96403 D45 1.16101 0.00416 0.00000 0.02203 0.02147 1.18249 D46 -1.01589 0.00163 0.00000 -0.01048 -0.00982 -1.02571 D47 1.13424 0.00391 0.00000 0.01944 0.01937 1.15361 D48 -3.00734 0.00715 0.00000 0.02444 0.02428 -2.98305 D49 -1.11426 -0.00210 0.00000 -0.03189 -0.03182 -1.14608 D50 3.11412 -0.00036 0.00000 -0.03354 -0.03343 3.08068 D51 1.11457 -0.00271 0.00000 -0.03883 -0.03871 1.07586 D52 -2.89117 -0.00227 0.00000 0.01872 0.01831 -2.87286 D53 1.33721 -0.00052 0.00000 0.01706 0.01669 1.35390 D54 -0.66234 -0.00287 0.00000 0.01178 0.01142 -0.65092 D55 0.64884 -0.00094 0.00000 -0.06230 -0.06215 0.58669 D56 -1.40597 0.00081 0.00000 -0.06395 -0.06376 -1.46973 D57 2.87767 -0.00154 0.00000 -0.06924 -0.06904 2.80863 D58 1.10866 0.00577 0.00000 0.03892 0.03867 1.14733 D59 -2.16199 0.00850 0.00000 0.10835 0.10872 -2.05327 D60 -0.67962 -0.00206 0.00000 0.05880 0.05919 -0.62044 D61 2.33291 0.00066 0.00000 0.12823 0.12924 2.46215 D62 2.86422 0.00117 0.00000 -0.01504 -0.01589 2.84833 D63 -0.40644 0.00390 0.00000 0.05439 0.05416 -0.35228 D64 3.08509 0.00444 0.00000 0.05000 0.04964 3.13472 D65 0.10429 -0.00265 0.00000 -0.01878 -0.01908 0.08521 D66 -1.21421 0.00011 0.00000 0.01247 0.01307 -1.20114 D67 2.08818 -0.00698 0.00000 -0.05632 -0.05565 2.03254 D68 0.59922 0.00371 0.00000 -0.05783 -0.05837 0.54084 D69 -2.38158 -0.00338 0.00000 -0.12662 -0.12709 -2.50867 D70 0.03556 -0.00007 0.00000 -0.00207 -0.00203 0.03354 D71 2.00925 0.00598 0.00000 0.03198 0.03186 2.04110 D72 -2.21036 0.00333 0.00000 0.01616 0.01623 -2.19413 D73 -1.94288 -0.00604 0.00000 -0.03346 -0.03331 -1.97619 D74 0.03080 0.00000 0.00000 0.00059 0.00057 0.03138 D75 2.09438 -0.00264 0.00000 -0.01523 -0.01505 2.07933 D76 2.27657 -0.00340 0.00000 -0.01814 -0.01817 2.25840 D77 -2.03293 0.00264 0.00000 0.01590 0.01572 -2.01722 D78 0.03064 -0.00001 0.00000 0.00008 0.00009 0.03073 D79 -0.02186 0.00002 0.00000 0.00320 0.00318 -0.01867 D80 2.99493 0.00354 0.00000 0.07721 0.07616 3.07110 D81 -3.02913 -0.00352 0.00000 -0.07217 -0.07111 -3.10025 D82 -0.01234 0.00000 0.00000 0.00184 0.00187 -0.01048 D83 -0.15369 0.00398 0.00000 0.02857 0.02879 -0.12491 D84 3.10991 -0.00115 0.00000 -0.02180 -0.02230 3.08761 D85 0.14318 -0.00400 0.00000 -0.02682 -0.02695 0.11623 D86 -3.12350 0.00131 0.00000 0.02410 0.02460 -3.09890 Item Value Threshold Converged? Maximum Force 0.043222 0.000450 NO RMS Force 0.009313 0.000300 NO Maximum Displacement 0.170689 0.001800 NO RMS Displacement 0.044344 0.001200 NO Predicted change in Energy=-6.209453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288990 0.718887 -1.029475 2 6 0 1.349128 1.343321 0.097103 3 6 0 1.408378 -1.373918 0.143809 4 6 0 -0.308348 -0.695814 -1.052839 5 1 0 -0.021098 1.290763 -1.913681 6 1 0 0.008696 -1.264204 -1.918256 7 6 0 0.997498 0.756205 1.417052 8 1 0 1.809962 1.128857 2.103707 9 1 0 0.027754 1.159015 1.810188 10 6 0 1.006959 -0.763986 1.433354 11 1 0 1.802723 -1.110601 2.153749 12 1 0 0.031301 -1.173638 1.804999 13 1 0 1.198172 -2.430714 -0.008285 14 1 0 1.177071 2.411790 -0.033871 15 6 0 2.361414 -0.707294 -0.650150 16 6 0 2.341271 0.685572 -0.666999 17 6 0 -1.421050 -1.135691 -0.206912 18 6 0 -1.411534 1.149625 -0.177362 19 8 0 -1.880962 2.222040 0.168360 20 8 0 -1.900121 -2.208177 0.126037 21 8 0 -2.126250 0.007303 0.223694 22 1 0 3.121858 -1.276365 -1.185533 23 1 0 3.089367 1.265452 -1.207400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.083873 0.000000 3 C 2.938960 2.718286 0.000000 4 C 1.415026 2.868390 2.199759 0.000000 5 H 1.086568 2.433832 3.657485 2.184045 0.000000 6 H 2.193445 3.557755 2.494646 1.082835 2.555146 7 C 2.764405 1.486813 2.515431 3.148643 3.523787 8 H 3.793482 2.069981 3.204115 4.216686 4.417964 9 H 2.890974 2.171327 3.331470 3.427868 3.726520 10 C 3.153399 2.518609 1.481918 2.813509 4.059747 11 H 4.225542 3.233771 2.065115 3.861460 5.063286 12 H 3.423226 3.314915 2.167026 2.917347 4.461457 13 H 3.629665 3.778523 1.088181 2.524000 4.355060 14 H 2.450812 1.090130 3.796927 3.591930 2.495195 15 C 3.033565 2.405853 1.408203 2.699985 3.356353 16 C 2.655329 1.414508 2.401915 3.012902 2.738843 17 C 2.323280 3.729855 2.861018 1.465329 3.280337 18 C 1.473682 2.781026 3.797805 2.321448 2.228910 19 O 2.495727 3.348239 4.873528 3.532466 2.943003 20 O 3.535344 4.813688 3.412106 2.492134 4.464724 21 O 2.335019 3.725484 3.795754 2.329952 3.263022 22 H 3.954651 3.413280 2.170871 3.481517 4.122926 23 H 3.426906 2.176287 3.408484 3.926184 3.189744 6 7 8 9 10 6 H 0.000000 7 C 4.022942 0.000000 8 H 5.014728 1.127148 0.000000 9 H 4.446758 1.121256 1.806468 0.000000 10 C 3.532710 1.520309 2.162648 2.190612 0.000000 11 H 4.452342 2.162424 2.240029 2.901673 1.127985 12 H 3.724425 2.192791 2.924781 2.332662 1.121535 13 H 2.534480 3.496900 4.183938 4.190809 2.211982 14 H 4.292894 2.208706 2.572102 2.508172 3.502462 15 C 2.730114 2.876703 3.355485 3.870703 2.485709 16 C 3.287579 2.480723 2.855802 3.422421 2.879773 17 C 2.233694 3.473601 4.572372 3.381332 2.953619 18 C 3.297626 2.915539 3.947372 2.453975 3.479285 19 O 4.480924 3.463153 4.308542 2.732914 4.342424 20 O 2.951914 4.341713 5.367652 4.229781 3.499411 21 O 3.280651 3.426771 4.504010 2.912584 3.446036 22 H 3.198251 3.926538 4.280802 4.947616 3.404982 23 H 4.049076 3.394554 3.552319 4.300075 3.927929 11 12 13 14 15 11 H 0.000000 12 H 1.806525 0.000000 13 H 2.604336 2.495961 0.000000 14 H 4.193371 4.189215 4.842617 0.000000 15 C 2.887324 3.416819 2.176074 3.392809 0.000000 16 C 3.387166 3.860492 3.384053 2.176245 1.393113 17 C 3.995756 2.481643 2.928629 4.400545 3.832365 18 C 4.568823 3.377733 4.433732 2.883491 4.231644 19 O 5.349560 4.226815 5.582149 3.070580 5.220029 20 O 4.362034 2.760358 3.109178 5.553267 4.584298 21 O 4.517926 2.924068 4.129107 4.093877 4.627459 22 H 3.594217 4.301787 2.533575 4.325623 1.090300 23 H 4.312587 4.937152 4.321589 2.519552 2.175355 16 17 18 19 20 16 C 0.000000 17 C 4.205204 0.000000 18 C 3.812956 2.285527 0.000000 19 O 4.570100 3.409796 1.220639 0.000000 20 O 5.195392 1.220897 3.406700 4.430461 0.000000 21 O 4.605663 1.410377 1.405904 2.228967 2.229130 22 H 2.174256 4.649248 5.239607 6.253005 5.273401 23 H 1.089927 5.206758 4.618713 5.245183 6.224078 21 22 23 21 O 0.000000 22 H 5.583580 0.000000 23 H 5.552805 2.542118 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310451 0.711169 -1.048938 2 6 0 1.315530 1.363491 0.079419 3 6 0 1.416254 -1.352394 0.133299 4 6 0 -0.308109 -0.703717 -1.068671 5 1 0 -0.049469 1.284812 -1.934066 6 1 0 0.019428 -1.269404 -1.931950 7 6 0 0.970129 0.774446 1.400153 8 1 0 1.775340 1.161249 2.087527 9 1 0 -0.006495 1.163370 1.790226 10 6 0 1.002817 -0.745376 1.420419 11 1 0 1.802264 -1.077922 2.143364 12 1 0 0.032758 -1.168962 1.791096 13 1 0 1.222567 -2.412670 -0.016489 14 1 0 1.127420 2.428862 -0.054684 15 6 0 2.360657 -0.673296 -0.660404 16 6 0 2.319238 0.719050 -0.680909 17 6 0 -1.415739 -1.158407 -0.223921 18 6 0 -1.441257 1.126855 -0.200281 19 8 0 -1.927772 2.192841 0.141681 20 8 0 -1.879046 -2.237244 0.110813 21 8 0 -2.139258 -0.025243 0.202251 22 1 0 3.130853 -1.232030 -1.192727 23 1 0 3.059516 1.308927 -1.221257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397190 0.8688195 0.6636787 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 470.1792138855 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000135 0.004995 0.000680 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) = -0.430191985893E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023876193 0.012020962 0.002962551 2 6 -0.017927220 -0.014449990 -0.018755667 3 6 -0.021644980 0.015332337 -0.021846271 4 6 0.026295206 -0.012426041 0.005375151 5 1 0.002604486 0.007558754 -0.003948330 6 1 0.002604484 -0.007639244 -0.004139096 7 6 0.005359007 0.001629282 0.004813971 8 1 -0.001512972 -0.000573192 0.005134471 9 1 -0.000823083 -0.000655242 -0.001679118 10 6 0.005583412 -0.001584405 0.005599434 11 1 -0.001783612 0.000577760 0.005069848 12 1 -0.000893620 0.000724088 -0.001799374 13 1 0.001627026 -0.009506859 0.001862505 14 1 0.001012936 0.008889439 0.001355770 15 6 0.003694971 0.014908364 0.012110437 16 6 0.003233701 -0.014288134 0.012531125 17 6 -0.015243748 -0.003909178 -0.002324477 18 6 -0.015056676 0.004003246 -0.002398502 19 8 0.001512762 0.001372450 0.002524147 20 8 0.001556395 -0.001390050 0.002518454 21 8 -0.003449043 -0.000327226 0.014088885 22 1 -0.000354648 -0.002375830 -0.009495663 23 1 -0.000270976 0.002108709 -0.009560250 ------------------------------------------------------------------- Cartesian Forces: Max 0.026295206 RMS 0.009220865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017090404 RMS 0.003764058 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. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05888 0.00075 0.00226 0.00432 0.00946 Eigenvalues --- 0.01136 0.01294 0.01385 0.01881 0.02276 Eigenvalues --- 0.02419 0.02608 0.02862 0.03215 0.03615 Eigenvalues --- 0.03705 0.03720 0.04118 0.04327 0.04409 Eigenvalues --- 0.04461 0.04750 0.04948 0.05281 0.06548 Eigenvalues --- 0.06706 0.07324 0.07803 0.08165 0.08245 Eigenvalues --- 0.08934 0.10185 0.10359 0.10388 0.12340 Eigenvalues --- 0.13613 0.15275 0.17157 0.18424 0.28714 Eigenvalues --- 0.31087 0.32292 0.32368 0.33459 0.36582 Eigenvalues --- 0.38574 0.39475 0.39845 0.40546 0.41397 Eigenvalues --- 0.41416 0.42003 0.42870 0.43602 0.44018 Eigenvalues --- 0.46566 0.47941 0.49027 0.54503 0.60797 Eigenvalues --- 0.72883 1.19470 1.20690 Eigenvectors required to have negative eigenvalues: R1 R8 D37 D61 D15 1 0.57635 0.53316 -0.14047 0.13868 -0.13569 D17 D24 D69 D36 D60 1 0.13518 0.12843 -0.12627 -0.12398 0.12180 RFO step: Lambda0=5.585307140D-03 Lambda=-1.42447727D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05055808 RMS(Int)= 0.00280724 Iteration 2 RMS(Cart)= 0.00265633 RMS(Int)= 0.00086489 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00086486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93795 -0.01468 0.00000 0.15563 0.15515 4.09309 R2 2.67401 0.01290 0.00000 -0.00756 -0.00774 2.66627 R3 2.05332 0.00783 0.00000 0.01035 0.01035 2.06366 R4 2.78486 0.01592 0.00000 0.02326 0.02371 2.80856 R5 2.80967 0.00623 0.00000 0.00347 0.00346 2.81313 R6 2.06005 0.00839 0.00000 0.01996 0.01996 2.08000 R7 2.67303 0.00166 0.00000 -0.03529 -0.03480 2.63824 R8 4.15694 -0.01709 0.00000 -0.03385 -0.03378 4.12316 R9 2.80042 0.00647 0.00000 0.01285 0.01264 2.81305 R10 2.05636 0.00866 0.00000 0.02485 0.02485 2.08121 R11 2.66112 0.00214 0.00000 -0.02320 -0.02277 2.63835 R12 2.04626 0.00808 0.00000 0.01776 0.01776 2.06402 R13 2.76907 0.01600 0.00000 0.03466 0.03452 2.80359 R14 2.13000 0.00185 0.00000 0.00128 0.00128 2.13129 R15 2.11887 -0.00011 0.00000 0.00251 0.00251 2.12138 R16 2.87297 -0.00072 0.00000 0.00316 0.00289 2.87585 R17 2.13158 0.00180 0.00000 -0.00073 -0.00073 2.13086 R18 2.11939 -0.00008 0.00000 0.00274 0.00274 2.12213 R19 2.63260 -0.00964 0.00000 0.01151 0.01249 2.64510 R20 2.06037 0.00566 0.00000 0.01492 0.01492 2.07529 R21 2.05966 0.00568 0.00000 0.01550 0.01550 2.07517 R22 2.30716 0.00130 0.00000 -0.00036 -0.00036 2.30680 R23 2.66523 0.00682 0.00000 -0.00019 -0.00082 2.66441 R24 2.30667 0.00134 0.00000 -0.00015 -0.00015 2.30653 R25 2.65677 0.00702 0.00000 0.00660 0.00636 2.66314 A1 1.89575 -0.00116 0.00000 -0.02339 -0.02368 1.87207 A2 1.65932 -0.00114 0.00000 -0.06083 -0.05922 1.60010 A3 1.77073 0.00196 0.00000 -0.02724 -0.02721 1.74352 A4 2.11312 0.00235 0.00000 0.06504 0.06306 2.17618 A5 1.86643 -0.00230 0.00000 0.00048 -0.00053 1.86590 A6 2.09960 0.00029 0.00000 0.00878 0.00479 2.10440 A7 1.74742 0.00330 0.00000 -0.01061 -0.01006 1.73736 A8 1.67566 -0.00040 0.00000 -0.00576 -0.00585 1.66982 A9 1.69108 -0.00191 0.00000 -0.05442 -0.05373 1.63735 A10 2.04471 -0.00167 0.00000 -0.01435 -0.01530 2.02940 A11 2.05085 0.00011 0.00000 0.03439 0.03369 2.08454 A12 2.09620 0.00116 0.00000 0.01190 0.01063 2.10683 A13 1.70631 0.00363 0.00000 0.01904 0.01960 1.72591 A14 1.64345 -0.00049 0.00000 0.00878 0.00865 1.65210 A15 1.64640 -0.00160 0.00000 -0.02221 -0.02213 1.62426 A16 2.05897 -0.00159 0.00000 -0.02556 -0.02564 2.03333 A17 2.07043 -0.00012 0.00000 0.01953 0.01950 2.08993 A18 2.10792 0.00124 0.00000 0.00441 0.00445 2.11237 A19 1.86349 -0.00049 0.00000 0.01463 0.01444 1.87793 A20 2.13410 0.00220 0.00000 0.04831 0.04798 2.18208 A21 1.87651 -0.00229 0.00000 -0.00709 -0.00672 1.86979 A22 1.61527 -0.00130 0.00000 -0.04545 -0.04547 1.56979 A23 1.75792 0.00182 0.00000 -0.02525 -0.02557 1.73235 A24 2.12485 0.00021 0.00000 -0.00839 -0.01020 2.11466 A25 1.81296 0.00441 0.00000 0.03942 0.03956 1.85252 A26 1.95406 -0.00122 0.00000 -0.01637 -0.01667 1.93739 A27 1.98548 -0.00144 0.00000 -0.00288 -0.00296 1.98252 A28 1.86611 -0.00077 0.00000 -0.00806 -0.00790 1.85822 A29 1.89607 -0.00134 0.00000 -0.00014 -0.00048 1.89559 A30 1.93997 0.00061 0.00000 -0.00859 -0.00879 1.93118 A31 1.98658 -0.00149 0.00000 -0.00367 -0.00408 1.98250 A32 1.81129 0.00462 0.00000 0.04733 0.04723 1.85852 A33 1.95375 -0.00138 0.00000 -0.02223 -0.02212 1.93164 A34 1.89494 -0.00150 0.00000 -0.00231 -0.00249 1.89245 A35 1.94268 0.00077 0.00000 -0.00741 -0.00783 1.93485 A36 1.86486 -0.00077 0.00000 -0.00755 -0.00732 1.85754 A37 2.06047 0.00098 0.00000 0.00177 0.00100 2.06147 A38 2.09648 0.00086 0.00000 0.01655 0.01277 2.10925 A39 2.12468 -0.00166 0.00000 -0.01115 -0.01478 2.10990 A40 2.05842 0.00103 0.00000 0.00189 0.00136 2.05977 A41 2.09655 0.00081 0.00000 0.01684 0.01319 2.10973 A42 2.12706 -0.00169 0.00000 -0.01272 -0.01624 2.11081 A43 2.37330 -0.00169 0.00000 -0.01620 -0.01677 2.35653 A44 1.88879 0.00286 0.00000 0.01354 0.01250 1.90129 A45 2.01800 -0.00090 0.00000 0.00784 0.00730 2.02529 A46 2.36529 -0.00169 0.00000 -0.00976 -0.01078 2.35451 A47 1.89093 0.00285 0.00000 0.01106 0.01086 1.90180 A48 2.02367 -0.00087 0.00000 0.00412 0.00311 2.02678 A49 1.89357 -0.00068 0.00000 -0.00863 -0.00933 1.88424 D1 -1.08030 -0.00037 0.00000 -0.00229 -0.00272 -1.08302 D2 3.12581 0.00074 0.00000 0.01646 0.01673 -3.14064 D3 1.00731 0.00001 0.00000 0.01615 0.01641 1.02371 D4 3.01743 -0.00204 0.00000 -0.03753 -0.03819 2.97925 D5 0.94036 -0.00093 0.00000 -0.01878 -0.01873 0.92162 D6 -1.17814 -0.00166 0.00000 -0.01908 -0.01906 -1.19720 D7 0.88240 -0.00247 0.00000 -0.02236 -0.02274 0.85966 D8 -1.19467 -0.00135 0.00000 -0.00360 -0.00329 -1.19796 D9 2.97001 -0.00209 0.00000 -0.00391 -0.00362 2.96640 D10 0.01000 -0.00006 0.00000 -0.00012 0.00033 0.01032 D11 -1.80856 0.00091 0.00000 0.02435 0.02525 -1.78331 D12 1.88428 0.00083 0.00000 -0.02531 -0.02525 1.85903 D13 1.89802 -0.00109 0.00000 -0.06018 -0.06178 1.83624 D14 0.07946 -0.00012 0.00000 -0.03571 -0.03685 0.04261 D15 -2.51088 -0.00020 0.00000 -0.08537 -0.08736 -2.59823 D16 -1.88831 -0.00074 0.00000 0.04097 0.04137 -1.84694 D17 2.57632 0.00023 0.00000 0.06544 0.06629 2.64261 D18 -0.01402 0.00015 0.00000 0.01578 0.01579 0.00177 D19 1.18912 -0.00115 0.00000 -0.01423 -0.01366 1.17545 D20 -2.04691 0.00312 0.00000 0.06382 0.06406 -1.98285 D21 -3.10931 -0.00242 0.00000 -0.05137 -0.05092 3.12296 D22 -0.06215 0.00185 0.00000 0.02667 0.02681 -0.03534 D23 -0.60646 -0.00114 0.00000 0.07381 0.07306 -0.53340 D24 2.44070 0.00312 0.00000 0.15186 0.15078 2.59149 D25 -3.06482 -0.00019 0.00000 0.01461 0.01466 -3.05016 D26 -1.05745 0.00082 0.00000 0.01970 0.01953 -1.03793 D27 1.16009 -0.00060 0.00000 -0.00855 -0.00868 1.15141 D28 -1.28139 0.00071 0.00000 -0.00227 -0.00192 -1.28331 D29 0.72598 0.00172 0.00000 0.00282 0.00295 0.72893 D30 2.94353 0.00030 0.00000 -0.02543 -0.02527 2.91826 D31 1.41512 0.00010 0.00000 0.07377 0.07393 1.48905 D32 -2.86070 0.00111 0.00000 0.07886 0.07880 -2.78189 D33 -0.64315 -0.00031 0.00000 0.05061 0.05059 -0.59256 D34 -1.17529 -0.00155 0.00000 -0.01799 -0.01744 -1.19273 D35 2.01719 -0.00484 0.00000 -0.14865 -0.14886 1.86833 D36 0.66109 0.00121 0.00000 -0.05226 -0.05259 0.60851 D37 -2.42962 -0.00208 0.00000 -0.18292 -0.18400 -2.61362 D38 -2.93923 -0.00018 0.00000 0.01943 0.02024 -2.91899 D39 0.25324 -0.00346 0.00000 -0.11124 -0.11117 0.14207 D40 1.06321 0.00033 0.00000 0.00323 0.00336 1.06656 D41 -3.04065 0.00205 0.00000 0.04105 0.04055 -3.00010 D42 -0.89413 0.00226 0.00000 0.01637 0.01649 -0.87764 D43 3.13983 -0.00081 0.00000 -0.01814 -0.01784 3.12199 D44 -0.96403 0.00091 0.00000 0.01967 0.01936 -0.94468 D45 1.18249 0.00112 0.00000 -0.00501 -0.00470 1.17779 D46 -1.02571 0.00017 0.00000 -0.01543 -0.01515 -1.04087 D47 1.15361 0.00189 0.00000 0.02238 0.02204 1.17566 D48 -2.98305 0.00210 0.00000 -0.00230 -0.00202 -2.98507 D49 -1.14608 0.00025 0.00000 -0.01638 -0.01665 -1.16274 D50 3.08068 -0.00009 0.00000 -0.04147 -0.04194 3.03874 D51 1.07586 -0.00113 0.00000 -0.04887 -0.04901 1.02685 D52 -2.87286 -0.00086 0.00000 -0.03148 -0.03131 -2.90418 D53 1.35390 -0.00120 0.00000 -0.05658 -0.05660 1.29730 D54 -0.65092 -0.00225 0.00000 -0.06397 -0.06367 -0.71459 D55 0.58669 0.00045 0.00000 -0.02679 -0.02639 0.56030 D56 -1.46973 0.00012 0.00000 -0.05188 -0.05168 -1.52140 D57 2.80863 -0.00093 0.00000 -0.05928 -0.05874 2.74989 D58 1.14733 0.00190 0.00000 0.03877 0.03893 1.18626 D59 -2.05327 0.00517 0.00000 0.17350 0.17423 -1.87904 D60 -0.62044 -0.00136 0.00000 0.02586 0.02558 -0.59486 D61 2.46215 0.00192 0.00000 0.16058 0.16088 2.62302 D62 2.84833 0.00054 0.00000 0.03620 0.03618 2.88451 D63 -0.35228 0.00381 0.00000 0.17093 0.17148 -0.18080 D64 3.13472 0.00210 0.00000 0.02540 0.02488 -3.12358 D65 0.08521 -0.00201 0.00000 -0.05225 -0.05287 0.03234 D66 -1.20114 0.00157 0.00000 0.02869 0.02819 -1.17295 D67 2.03254 -0.00254 0.00000 -0.04896 -0.04956 1.98297 D68 0.54084 0.00125 0.00000 -0.04564 -0.04547 0.49537 D69 -2.50867 -0.00285 0.00000 -0.12329 -0.12323 -2.63190 D70 0.03354 -0.00016 0.00000 -0.01436 -0.01400 0.01954 D71 2.04110 0.00372 0.00000 0.04053 0.04066 2.08176 D72 -2.19413 0.00231 0.00000 0.02561 0.02580 -2.16834 D73 -1.97619 -0.00391 0.00000 -0.06135 -0.06112 -2.03731 D74 0.03138 -0.00003 0.00000 -0.00646 -0.00647 0.02491 D75 2.07933 -0.00143 0.00000 -0.02138 -0.02133 2.05800 D76 2.25840 -0.00251 0.00000 -0.04646 -0.04622 2.21218 D77 -2.01722 0.00137 0.00000 0.00843 0.00843 -2.00878 D78 0.03073 -0.00003 0.00000 -0.00649 -0.00643 0.02430 D79 -0.01867 0.00011 0.00000 0.01616 0.01618 -0.00249 D80 3.07110 0.00354 0.00000 0.15017 0.14859 -3.06350 D81 -3.10025 -0.00331 0.00000 -0.12187 -0.12015 3.06278 D82 -0.01048 0.00012 0.00000 0.01214 0.01225 0.00177 D83 -0.12491 0.00317 0.00000 0.07013 0.07042 -0.05448 D84 3.08761 0.00010 0.00000 0.01185 0.01077 3.09838 D85 0.11623 -0.00311 0.00000 -0.06046 -0.06063 0.05560 D86 -3.09890 0.00012 0.00000 -0.00063 -0.00027 -3.09917 Item Value Threshold Converged? Maximum Force 0.017090 0.000450 NO RMS Force 0.003764 0.000300 NO Maximum Displacement 0.239766 0.001800 NO RMS Displacement 0.050415 0.001200 NO Predicted change in Energy=-6.294559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282382 0.710993 -1.072671 2 6 0 1.397105 1.354153 0.134433 3 6 0 1.401641 -1.359209 0.148421 4 6 0 -0.278278 -0.699920 -1.077883 5 1 0 0.037679 1.336477 -1.908668 6 1 0 0.079429 -1.322700 -1.900780 7 6 0 1.001031 0.764373 1.442619 8 1 0 1.765816 1.120072 2.191335 9 1 0 0.010588 1.168644 1.782893 10 6 0 0.989303 -0.757414 1.446020 11 1 0 1.730294 -1.117891 2.215742 12 1 0 -0.014234 -1.148838 1.763502 13 1 0 1.193135 -2.432504 0.016160 14 1 0 1.213633 2.432343 0.010479 15 6 0 2.339720 -0.704342 -0.651829 16 6 0 2.338821 0.695367 -0.658192 17 6 0 -1.396303 -1.143394 -0.209316 18 6 0 -1.404711 1.136752 -0.196329 19 8 0 -1.849656 2.211705 0.172817 20 8 0 -1.834432 -2.224809 0.149443 21 8 0 -2.081243 -0.008110 0.270195 22 1 0 3.009724 -1.270700 -1.312412 23 1 0 3.006520 1.257375 -1.324690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.165972 0.000000 3 C 2.934747 2.713402 0.000000 4 C 1.410928 2.914761 2.181882 0.000000 5 H 1.092044 2.454101 3.654960 2.221924 0.000000 6 H 2.225439 3.611635 2.439017 1.092232 2.659517 7 C 2.824302 1.488645 2.518936 3.183349 3.533620 8 H 3.875075 2.102758 3.233104 4.263622 4.454584 9 H 2.906807 2.162005 3.316108 3.429142 3.695474 10 C 3.180756 2.518984 1.488604 2.824916 4.067419 11 H 4.267241 3.248671 2.107146 3.880338 5.089167 12 H 3.402169 3.303137 2.158112 2.888721 4.434447 13 H 3.639269 3.793991 1.101331 2.522664 4.386942 14 H 2.524743 1.100691 3.798716 3.636124 2.503381 15 C 3.009269 2.396692 1.396152 2.652442 3.323248 16 C 2.653817 1.396096 2.397961 2.995358 2.696288 17 C 2.329153 3.762850 2.828965 1.483597 3.330745 18 C 1.486227 2.829636 3.771510 2.327951 2.247773 19 O 2.501945 3.358323 4.829385 3.537095 2.942896 20 O 3.538553 4.822036 3.349841 2.500646 4.519224 21 O 2.357180 3.738061 3.737751 2.355122 3.323430 22 H 3.850006 3.403491 2.174350 3.345407 3.998242 23 H 3.343490 2.174540 3.404733 3.831685 3.026765 6 7 8 9 10 6 H 0.000000 7 C 4.047659 0.000000 8 H 5.055339 1.127828 0.000000 9 H 4.447582 1.122586 1.802779 0.000000 10 C 3.514042 1.521836 2.164122 2.186565 0.000000 11 H 4.439939 2.161588 2.238378 2.893612 1.127601 12 H 3.669600 2.189545 2.915403 2.317696 1.122985 13 H 2.479247 3.505954 4.204777 4.181870 2.211781 14 H 4.363449 2.208698 2.604437 2.487108 3.505089 15 C 2.655402 2.887200 3.426578 3.854972 2.495478 16 C 3.274366 2.491556 2.937434 3.406400 2.891277 17 C 2.251886 3.480758 4.570055 3.360619 2.929203 18 C 3.340170 2.934691 3.969063 2.433394 3.466479 19 O 4.529150 3.439998 4.282257 2.672233 4.300745 20 O 2.946198 4.318260 5.321593 4.193780 3.436254 21 O 3.333135 3.386993 4.445609 2.837034 3.372280 22 H 2.989232 3.970713 4.420333 4.952386 3.457529 23 H 3.944177 3.452975 3.731037 4.317472 3.975597 11 12 13 14 15 11 H 0.000000 12 H 1.802458 0.000000 13 H 2.618188 2.481682 0.000000 14 H 4.211209 4.172003 4.864894 0.000000 15 C 2.960639 3.401838 2.178855 3.397870 0.000000 16 C 3.452203 3.847410 3.398665 2.174916 1.399724 17 C 3.956913 2.408766 2.901350 4.432378 3.787671 18 C 4.552994 3.316366 4.419677 2.928660 4.197365 19 O 5.298660 4.146360 5.554440 3.075512 5.170517 20 O 4.266396 2.660079 3.037609 5.567682 4.514133 21 O 4.420925 2.793519 4.082129 4.108463 4.569439 22 H 3.756083 4.315138 2.532762 4.323021 1.098197 23 H 4.450315 4.944871 4.324517 2.525405 2.178463 16 17 18 19 20 16 C 0.000000 17 C 4.187325 0.000000 18 C 3.797654 2.280199 0.000000 19 O 4.531358 3.407088 1.220561 0.000000 20 O 5.157107 1.220706 3.406510 4.436602 0.000000 21 O 4.570968 1.409945 1.409272 2.233986 2.233664 22 H 2.177965 4.543798 5.150602 6.160083 5.149096 23 H 1.098132 5.137373 4.554856 5.170660 6.142760 21 22 23 21 O 0.000000 22 H 5.478752 0.000000 23 H 5.480004 2.528107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300520 0.707995 -1.100611 2 6 0 1.367859 1.357533 0.118425 3 6 0 1.374550 -1.355745 0.143517 4 6 0 -0.295185 -0.702922 -1.100033 5 1 0 0.026280 1.330352 -1.936335 6 1 0 0.070192 -1.328734 -1.917241 7 6 0 0.960910 0.772736 1.425510 8 1 0 1.718851 1.132149 2.179395 9 1 0 -0.032796 1.177523 1.755504 10 6 0 0.950430 -0.749034 1.435014 11 1 0 1.684996 -1.105727 2.212617 12 1 0 -0.055504 -1.140040 1.745348 13 1 0 1.168104 -2.429751 0.013825 14 1 0 1.184567 2.435049 -0.011516 15 6 0 2.319007 -0.703321 -0.651206 16 6 0 2.316990 0.696350 -0.663285 17 6 0 -1.420355 -1.143836 -0.239424 18 6 0 -1.430789 1.136337 -0.235809 19 8 0 -1.879832 2.212394 0.125066 20 8 0 -1.860682 -2.224164 0.119916 21 8 0 -2.110395 -0.007208 0.229477 22 1 0 2.995210 -1.271776 -1.303621 23 1 0 2.989992 1.256224 -1.326235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243043 0.8797765 0.6735757 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 470.4793458836 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001307 0.003044 0.005558 Ang= 0.74 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) = -0.490333571585E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002433297 -0.001366649 -0.000506928 2 6 -0.005063796 -0.001473595 -0.005086598 3 6 -0.005784890 0.003094709 -0.006098417 4 6 0.003768678 0.000512491 -0.000983051 5 1 0.001565911 0.001815985 0.001004035 6 1 -0.000105408 -0.001208148 0.000517922 7 6 0.002403687 0.000245936 0.000988797 8 1 -0.001054789 0.000149056 0.000986206 9 1 -0.000434186 -0.000357152 -0.000754724 10 6 0.003076545 -0.000792463 0.000898077 11 1 -0.000925778 -0.000505978 0.000710951 12 1 -0.000229932 0.000724511 -0.000255297 13 1 0.002691988 -0.001006953 0.001782006 14 1 0.001427813 0.001302019 0.001019960 15 6 0.002653895 0.003675379 0.005678024 16 6 0.002626204 -0.004667147 0.004782946 17 6 -0.003201074 -0.001016091 -0.001261122 18 6 -0.002682437 0.001029559 -0.001353808 19 8 -0.000092134 0.000087682 0.000196367 20 8 -0.000086323 -0.000197348 0.000096079 21 8 0.001241115 0.000060749 0.003633115 22 1 -0.002182623 0.000240788 -0.003037480 23 1 -0.002045763 -0.000347340 -0.002957063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006098417 RMS 0.002329186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004121539 RMS 0.000777275 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. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05894 0.00157 0.00298 0.00443 0.00938 Eigenvalues --- 0.01135 0.01293 0.01394 0.01893 0.02268 Eigenvalues --- 0.02416 0.02598 0.02849 0.03215 0.03634 Eigenvalues --- 0.03702 0.03727 0.04112 0.04268 0.04427 Eigenvalues --- 0.04445 0.04738 0.04917 0.05270 0.06523 Eigenvalues --- 0.06701 0.07311 0.07801 0.08156 0.08276 Eigenvalues --- 0.08898 0.09940 0.09985 0.10369 0.12267 Eigenvalues --- 0.13534 0.15161 0.16974 0.18356 0.28659 Eigenvalues --- 0.31071 0.32292 0.32367 0.33456 0.36520 Eigenvalues --- 0.38508 0.39441 0.39814 0.40527 0.41387 Eigenvalues --- 0.41398 0.41995 0.42860 0.43540 0.44002 Eigenvalues --- 0.46526 0.47909 0.49005 0.54469 0.60815 Eigenvalues --- 0.72860 1.19466 1.20689 Eigenvectors required to have negative eigenvalues: R1 R8 D37 D61 D15 1 -0.56264 -0.55124 0.14051 -0.13982 0.13944 D17 D24 D69 D36 D60 1 -0.13846 -0.12800 0.12708 0.12217 -0.12185 RFO step: Lambda0=5.409162983D-05 Lambda=-2.46603045D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02803160 RMS(Int)= 0.00083341 Iteration 2 RMS(Cart)= 0.00076944 RMS(Int)= 0.00026230 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00026230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09309 -0.00235 0.00000 -0.04289 -0.04288 4.05022 R2 2.66627 0.00013 0.00000 -0.00638 -0.00642 2.65984 R3 2.06366 0.00073 0.00000 0.00401 0.00401 2.06768 R4 2.80856 0.00225 0.00000 0.00778 0.00776 2.81632 R5 2.81313 0.00072 0.00000 0.00429 0.00421 2.81734 R6 2.08000 0.00092 0.00000 0.00442 0.00442 2.08443 R7 2.63824 -0.00021 0.00000 -0.00037 -0.00022 2.63801 R8 4.12316 -0.00126 0.00000 0.01452 0.01447 4.13763 R9 2.81305 0.00047 0.00000 0.00129 0.00119 2.81425 R10 2.08121 0.00026 0.00000 0.00165 0.00165 2.08286 R11 2.63835 -0.00130 0.00000 -0.00613 -0.00601 2.63233 R12 2.06402 0.00026 0.00000 0.00056 0.00056 2.06458 R13 2.80359 0.00255 0.00000 0.00629 0.00632 2.80991 R14 2.13129 -0.00001 0.00000 -0.00332 -0.00332 2.12796 R15 2.12138 0.00003 0.00000 0.00190 0.00190 2.12328 R16 2.87585 -0.00006 0.00000 0.00028 0.00005 2.87591 R17 2.13086 0.00004 0.00000 -0.00208 -0.00208 2.12877 R18 2.12213 -0.00012 0.00000 0.00106 0.00106 2.12320 R19 2.64510 -0.00412 0.00000 -0.00526 -0.00498 2.64011 R20 2.07529 0.00037 0.00000 0.00195 0.00195 2.07724 R21 2.07517 0.00037 0.00000 0.00179 0.00179 2.07696 R22 2.30680 0.00023 0.00000 -0.00024 -0.00024 2.30656 R23 2.66441 0.00071 0.00000 0.00171 0.00171 2.66612 R24 2.30653 0.00017 0.00000 -0.00017 -0.00017 2.30636 R25 2.66314 0.00071 0.00000 -0.00043 -0.00045 2.66268 A1 1.87207 0.00023 0.00000 0.01309 0.01307 1.88515 A2 1.60010 -0.00096 0.00000 -0.03015 -0.03018 1.56992 A3 1.74352 0.00034 0.00000 0.00655 0.00656 1.75009 A4 2.17618 0.00058 0.00000 0.01625 0.01637 2.19255 A5 1.86590 -0.00012 0.00000 0.00039 0.00016 1.86606 A6 2.10440 -0.00020 0.00000 -0.00979 -0.00978 2.09462 A7 1.73736 0.00131 0.00000 0.01376 0.01381 1.75117 A8 1.66982 0.00004 0.00000 0.03132 0.03140 1.70121 A9 1.63735 -0.00080 0.00000 -0.01204 -0.01205 1.62531 A10 2.02940 -0.00019 0.00000 -0.00939 -0.00996 2.01944 A11 2.08454 -0.00046 0.00000 0.00048 0.00063 2.08517 A12 2.10683 0.00046 0.00000 -0.00319 -0.00335 2.10348 A13 1.72591 0.00134 0.00000 0.01108 0.01108 1.73699 A14 1.65210 0.00040 0.00000 0.03796 0.03805 1.69014 A15 1.62426 -0.00065 0.00000 -0.01712 -0.01710 1.60717 A16 2.03333 -0.00035 0.00000 -0.00840 -0.00902 2.02431 A17 2.08993 -0.00017 0.00000 0.00239 0.00254 2.09247 A18 2.11237 0.00017 0.00000 -0.00419 -0.00426 2.10811 A19 1.87793 -0.00054 0.00000 -0.01052 -0.01054 1.86739 A20 2.18208 0.00052 0.00000 0.01782 0.01777 2.19985 A21 1.86979 -0.00010 0.00000 0.00108 0.00098 1.87077 A22 1.56979 -0.00017 0.00000 -0.01454 -0.01440 1.55539 A23 1.73235 0.00066 0.00000 0.01062 0.01072 1.74308 A24 2.11466 -0.00039 0.00000 -0.01132 -0.01129 2.10336 A25 1.85252 0.00098 0.00000 0.01851 0.01845 1.87097 A26 1.93739 -0.00025 0.00000 -0.01236 -0.01248 1.92491 A27 1.98252 -0.00054 0.00000 -0.00218 -0.00221 1.98031 A28 1.85822 -0.00021 0.00000 -0.00078 -0.00066 1.85755 A29 1.89559 -0.00004 0.00000 0.00807 0.00802 1.90361 A30 1.93118 0.00012 0.00000 -0.00934 -0.00955 1.92164 A31 1.98250 -0.00046 0.00000 -0.00053 -0.00053 1.98197 A32 1.85852 0.00078 0.00000 0.01129 0.01120 1.86971 A33 1.93164 0.00000 0.00000 -0.00465 -0.00475 1.92688 A34 1.89245 0.00020 0.00000 0.01150 0.01148 1.90393 A35 1.93485 -0.00020 0.00000 -0.01322 -0.01334 1.92151 A36 1.85754 -0.00027 0.00000 -0.00300 -0.00292 1.85462 A37 2.06147 0.00060 0.00000 0.00042 0.00025 2.06172 A38 2.10925 -0.00005 0.00000 -0.00169 -0.00311 2.10613 A39 2.10990 -0.00066 0.00000 -0.00428 -0.00570 2.10420 A40 2.05977 0.00054 0.00000 0.00115 0.00098 2.06076 A41 2.10973 0.00008 0.00000 -0.00202 -0.00350 2.10624 A42 2.11081 -0.00073 0.00000 -0.00511 -0.00657 2.10424 A43 2.35653 -0.00003 0.00000 -0.00056 -0.00040 2.35613 A44 1.90129 0.00013 0.00000 0.00045 0.00012 1.90141 A45 2.02529 -0.00009 0.00000 0.00019 0.00034 2.02564 A46 2.35451 0.00002 0.00000 -0.00184 -0.00168 2.35283 A47 1.90180 0.00028 0.00000 0.00101 0.00061 1.90241 A48 2.02678 -0.00029 0.00000 0.00100 0.00116 2.02794 A49 1.88424 -0.00012 0.00000 0.00039 -0.00014 1.88409 D1 -1.08302 0.00000 0.00000 0.00654 0.00658 -1.07644 D2 -3.14064 -0.00008 0.00000 0.00587 0.00571 -3.13493 D3 1.02371 -0.00043 0.00000 0.00665 0.00676 1.03047 D4 2.97925 -0.00029 0.00000 -0.00218 -0.00212 2.97713 D5 0.92162 -0.00037 0.00000 -0.00285 -0.00299 0.91863 D6 -1.19720 -0.00072 0.00000 -0.00207 -0.00194 -1.19915 D7 0.85966 0.00008 0.00000 0.01363 0.01360 0.87326 D8 -1.19796 0.00000 0.00000 0.01296 0.01273 -1.18523 D9 2.96640 -0.00035 0.00000 0.01374 0.01377 2.98017 D10 0.01032 -0.00002 0.00000 -0.00399 -0.00401 0.00632 D11 -1.78331 0.00037 0.00000 0.01480 0.01496 -1.76835 D12 1.85903 0.00045 0.00000 0.00411 0.00413 1.86316 D13 1.83624 -0.00082 0.00000 -0.02507 -0.02516 1.81108 D14 0.04261 -0.00042 0.00000 -0.00629 -0.00620 0.03641 D15 -2.59823 -0.00034 0.00000 -0.01697 -0.01703 -2.61526 D16 -1.84694 -0.00045 0.00000 -0.01686 -0.01688 -1.86382 D17 2.64261 -0.00005 0.00000 0.00192 0.00208 2.64470 D18 0.00177 0.00002 0.00000 -0.00876 -0.00875 -0.00698 D19 1.17545 -0.00060 0.00000 0.00861 0.00867 1.18412 D20 -1.98285 0.00032 0.00000 0.02207 0.02215 -1.96070 D21 3.12296 -0.00025 0.00000 0.02559 0.02562 -3.13461 D22 -0.03534 0.00067 0.00000 0.03905 0.03910 0.00375 D23 -0.53340 0.00038 0.00000 0.04294 0.04287 -0.49052 D24 2.59149 0.00130 0.00000 0.05641 0.05635 2.64784 D25 -3.05016 -0.00003 0.00000 0.02163 0.02173 -3.02844 D26 -1.03793 0.00014 0.00000 0.02490 0.02490 -1.01303 D27 1.15141 -0.00031 0.00000 0.00066 0.00065 1.15205 D28 -1.28331 0.00067 0.00000 0.06242 0.06237 -1.22094 D29 0.72893 0.00084 0.00000 0.06569 0.06554 0.79446 D30 2.91826 0.00038 0.00000 0.04145 0.04129 2.95955 D31 1.48905 0.00026 0.00000 0.02741 0.02745 1.51650 D32 -2.78189 0.00043 0.00000 0.03068 0.03062 -2.75128 D33 -0.59256 -0.00003 0.00000 0.00644 0.00637 -0.58619 D34 -1.19273 -0.00049 0.00000 -0.00678 -0.00682 -1.19956 D35 1.86833 -0.00203 0.00000 -0.09082 -0.09084 1.77749 D36 0.60851 0.00046 0.00000 0.00219 0.00223 0.61073 D37 -2.61362 -0.00108 0.00000 -0.08185 -0.08179 -2.69541 D38 -2.91899 -0.00012 0.00000 -0.03568 -0.03576 -2.95475 D39 0.14207 -0.00166 0.00000 -0.11972 -0.11978 0.02229 D40 1.06656 0.00005 0.00000 -0.00211 -0.00226 1.06431 D41 -3.00010 0.00041 0.00000 0.00880 0.00885 -2.99125 D42 -0.87764 0.00005 0.00000 -0.00444 -0.00443 -0.88206 D43 3.12199 0.00001 0.00000 -0.00046 -0.00037 3.12161 D44 -0.94468 0.00037 0.00000 0.01044 0.01073 -0.93394 D45 1.17779 0.00001 0.00000 -0.00280 -0.00254 1.17524 D46 -1.04087 0.00015 0.00000 -0.00261 -0.00283 -1.04369 D47 1.17566 0.00051 0.00000 0.00830 0.00828 1.18394 D48 -2.98507 0.00015 0.00000 -0.00495 -0.00499 -2.99006 D49 -1.16274 0.00041 0.00000 0.01613 0.01617 -1.14657 D50 3.03874 -0.00010 0.00000 -0.00533 -0.00539 3.03335 D51 1.02685 -0.00021 0.00000 -0.00571 -0.00574 1.02111 D52 -2.90418 -0.00068 0.00000 -0.03114 -0.03097 -2.93514 D53 1.29730 -0.00119 0.00000 -0.05259 -0.05252 1.24478 D54 -0.71459 -0.00131 0.00000 -0.05298 -0.05287 -0.76746 D55 0.56030 0.00041 0.00000 0.00323 0.00333 0.56363 D56 -1.52140 -0.00009 0.00000 -0.01822 -0.01823 -1.53964 D57 2.74989 -0.00021 0.00000 -0.01861 -0.01858 2.73131 D58 1.18626 0.00042 0.00000 0.00727 0.00727 1.19353 D59 -1.87904 0.00203 0.00000 0.08988 0.08983 -1.78921 D60 -0.59486 -0.00073 0.00000 0.00414 0.00412 -0.59074 D61 2.62302 0.00088 0.00000 0.08675 0.08668 2.70971 D62 2.88451 0.00052 0.00000 0.04080 0.04088 2.92539 D63 -0.18080 0.00213 0.00000 0.12341 0.12345 -0.05735 D64 -3.12358 0.00030 0.00000 -0.01632 -0.01637 -3.13995 D65 0.03234 -0.00071 0.00000 -0.02429 -0.02430 0.00804 D66 -1.17295 -0.00006 0.00000 -0.02323 -0.02328 -1.19623 D67 1.98297 -0.00107 0.00000 -0.03119 -0.03122 1.95176 D68 0.49537 0.00006 0.00000 -0.03642 -0.03629 0.45908 D69 -2.63190 -0.00094 0.00000 -0.04439 -0.04423 -2.67613 D70 0.01954 -0.00008 0.00000 -0.00719 -0.00719 0.01235 D71 2.08176 0.00076 0.00000 0.01436 0.01443 2.09619 D72 -2.16834 0.00044 0.00000 0.01010 0.01009 -2.15825 D73 -2.03731 -0.00095 0.00000 -0.03443 -0.03448 -2.07180 D74 0.02491 -0.00011 0.00000 -0.01288 -0.01287 0.01205 D75 2.05800 -0.00043 0.00000 -0.01714 -0.01720 2.04080 D76 2.21218 -0.00073 0.00000 -0.03297 -0.03297 2.17921 D77 -2.00878 0.00011 0.00000 -0.01142 -0.01135 -2.02013 D78 0.02430 -0.00021 0.00000 -0.01568 -0.01568 0.00862 D79 -0.00249 0.00007 0.00000 -0.00721 -0.00723 -0.00972 D80 -3.06350 0.00157 0.00000 0.07674 0.07654 -2.98696 D81 3.06278 -0.00152 0.00000 -0.08973 -0.08958 2.97321 D82 0.00177 -0.00002 0.00000 -0.00578 -0.00581 -0.00404 D83 -0.05448 0.00113 0.00000 0.04881 0.04884 -0.00564 D84 3.09838 0.00034 0.00000 0.04255 0.04260 3.14098 D85 0.05560 -0.00111 0.00000 -0.05430 -0.05431 0.00129 D86 -3.09917 -0.00039 0.00000 -0.04371 -0.04368 3.14033 Item Value Threshold Converged? Maximum Force 0.004122 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.134577 0.001800 NO RMS Displacement 0.028113 0.001200 NO Predicted change in Energy=-1.372703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259683 0.708108 -1.066392 2 6 0 1.390194 1.350330 0.141548 3 6 0 1.411148 -1.360271 0.161117 4 6 0 -0.268084 -0.699341 -1.078820 5 1 0 0.087906 1.350572 -1.881023 6 1 0 0.098980 -1.337265 -1.886249 7 6 0 1.004382 0.761901 1.455930 8 1 0 1.744922 1.134766 2.217903 9 1 0 -0.001527 1.147469 1.775212 10 6 0 1.007484 -0.759945 1.462841 11 1 0 1.740468 -1.123315 2.237242 12 1 0 0.000411 -1.146586 1.776959 13 1 0 1.235516 -2.443060 0.053547 14 1 0 1.229465 2.436666 0.038032 15 6 0 2.334225 -0.703716 -0.649582 16 6 0 2.328733 0.693344 -0.656114 17 6 0 -1.403625 -1.139505 -0.225715 18 6 0 -1.400218 1.141060 -0.210337 19 8 0 -1.855102 2.219475 0.135572 20 8 0 -1.863346 -2.219392 0.109410 21 8 0 -2.066714 -0.000447 0.277635 22 1 0 2.942359 -1.263647 -1.374118 23 1 0 2.935305 1.251226 -1.383309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143283 0.000000 3 C 2.928592 2.710753 0.000000 4 C 1.407529 2.905225 2.189542 0.000000 5 H 1.094167 2.405565 3.642798 2.229888 0.000000 6 H 2.232567 3.605878 2.431876 1.092531 2.687865 7 C 2.821854 1.490872 2.519050 3.190510 3.510230 8 H 3.871315 2.117440 3.250690 4.276041 4.426451 9 H 2.886936 2.155667 3.299957 3.409877 3.662964 10 C 3.187148 2.519036 1.489236 2.844431 4.059721 11 H 4.274191 3.260911 2.115394 3.900039 5.080470 12 H 3.404730 3.292515 2.155641 2.903032 4.429931 13 H 3.663297 3.797562 1.102202 2.565857 4.410353 14 H 2.534803 1.103030 3.803274 3.650281 2.483048 15 C 2.982506 2.395034 1.392971 2.637476 3.283672 16 C 2.620772 1.395977 2.393149 2.976863 2.636979 17 C 2.330025 3.760263 2.849793 1.486939 3.341436 18 C 1.490334 2.820286 3.781325 2.328748 2.247132 19 O 2.504856 3.359671 4.845990 3.537352 2.932051 20 O 3.538998 4.830059 3.385716 2.503459 4.529222 21 O 2.360893 3.713937 3.736070 2.358706 3.335782 22 H 3.773008 3.396960 2.170459 3.273009 3.903716 23 H 3.256281 2.173104 3.395324 3.762861 2.892277 6 7 8 9 10 6 H 0.000000 7 C 4.049248 0.000000 8 H 5.065977 1.126069 0.000000 9 H 4.426093 1.123591 1.801727 0.000000 10 C 3.517824 1.521865 2.168839 2.180345 0.000000 11 H 4.443358 2.169404 2.258168 2.899047 1.126499 12 H 3.669492 2.180216 2.905567 2.294056 1.123547 13 H 2.505455 3.505978 4.212455 4.169689 2.207031 14 H 4.384451 2.205886 2.590845 2.489009 3.506804 15 C 2.631929 2.889585 3.456844 3.842168 2.495143 16 C 3.257054 2.493860 2.965749 3.398189 2.889242 17 C 2.248178 3.498824 4.588783 3.346616 2.967951 18 C 3.346396 2.949967 3.973449 2.428741 3.494335 19 O 4.533938 3.470520 4.298008 2.696916 4.339698 20 O 2.934541 4.350298 5.358705 4.192496 3.493341 21 O 3.340614 3.376564 4.425146 2.797400 3.381160 22 H 2.890069 3.983438 4.482060 4.939456 3.470706 23 H 3.872721 3.468311 3.794642 4.314163 3.982697 11 12 13 14 15 11 H 0.000000 12 H 1.800056 0.000000 13 H 2.601005 2.485253 0.000000 14 H 4.215580 4.168230 4.879755 0.000000 15 C 2.976972 3.395722 2.174136 3.399311 0.000000 16 C 3.466671 3.837483 3.396435 2.174719 1.397086 17 C 3.993962 2.445827 2.956739 4.448789 3.786964 18 C 4.580605 3.338328 4.456753 2.942026 4.188342 19 O 5.340354 4.179407 5.594451 3.093742 5.168363 20 O 4.326260 2.721254 3.107426 5.590121 4.526914 21 O 4.426683 2.799038 4.113550 4.106303 4.552207 22 H 3.808695 4.312546 2.518443 4.315147 1.099228 23 H 4.491600 4.934613 4.312956 2.517016 2.172891 16 17 18 19 20 16 C 0.000000 17 C 4.180320 0.000000 18 C 3.782096 2.280619 0.000000 19 O 4.523309 3.408387 1.220471 0.000000 20 O 5.161743 1.220577 3.407252 4.438952 0.000000 21 O 4.546778 1.410851 1.409032 2.234505 2.234586 22 H 2.172989 4.496868 5.098527 6.117756 5.119483 23 H 1.099079 5.087429 4.492745 5.117861 6.107410 21 22 23 21 O 0.000000 22 H 5.423539 0.000000 23 H 5.417159 2.514900 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290536 0.703135 -1.087824 2 6 0 1.357701 1.356214 0.116528 3 6 0 1.388492 -1.354192 0.147053 4 6 0 -0.293842 -0.704374 -1.094552 5 1 0 0.054251 1.343550 -1.905254 6 1 0 0.075066 -1.344228 -1.899610 7 6 0 0.974785 0.771718 1.433509 8 1 0 1.714410 1.150345 2.193528 9 1 0 -0.032330 1.154929 1.751825 10 6 0 0.983408 -0.750066 1.446577 11 1 0 1.718152 -1.107640 2.222006 12 1 0 -0.022075 -1.139078 1.762854 13 1 0 1.216724 -2.438036 0.043970 14 1 0 1.192976 2.441533 0.008712 15 6 0 2.308714 -0.697585 -0.666843 16 6 0 2.298155 0.699408 -0.679025 17 6 0 -1.427286 -1.145191 -0.238999 18 6 0 -1.432137 1.135414 -0.232852 19 8 0 -1.890726 2.213566 0.108960 20 8 0 -1.882896 -2.225371 0.100766 21 8 0 -2.094208 -0.006514 0.260130 22 1 0 2.918455 -1.258238 -1.389468 23 1 0 2.902279 1.256535 -1.408832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204211 0.8779636 0.6735267 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 470.3353856986 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000100 -0.002387 -0.000496 Ang= -0.28 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) = -0.502929265926E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899368 0.003959635 -0.001191756 2 6 -0.000408773 0.000176220 0.000596157 3 6 -0.003402695 0.000146807 -0.000776265 4 6 0.001372700 -0.004045052 0.000929160 5 1 -0.000241839 -0.000140491 0.000219801 6 1 -0.000204369 -0.000044657 0.000128445 7 6 0.000384266 0.000053781 -0.000466454 8 1 -0.000155788 0.000123904 0.000183727 9 1 -0.000114928 0.000006807 -0.000081815 10 6 0.000642793 -0.000319083 0.000140836 11 1 -0.000128674 -0.000006544 0.000145966 12 1 -0.000363654 -0.000083700 -0.000453713 13 1 0.000817492 -0.000014603 0.000342610 14 1 0.000379145 -0.000301832 0.000050888 15 6 0.001253268 0.001220819 0.000287178 16 6 0.000655568 -0.000894072 0.000368684 17 6 -0.000347045 0.000527172 -0.000256181 18 6 -0.000043222 -0.000421034 0.000004927 19 8 0.000010070 -0.000175407 -0.000129534 20 8 0.000174315 0.000284576 -0.000011640 21 8 0.000639353 -0.000127209 0.000750813 22 1 0.000002942 0.000201977 -0.000396604 23 1 -0.000021555 -0.000128016 -0.000385232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004045052 RMS 0.000924908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465409 RMS 0.000345402 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. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05854 0.00135 0.00355 0.00468 0.00871 Eigenvalues --- 0.01141 0.01292 0.01362 0.01953 0.02265 Eigenvalues --- 0.02403 0.02599 0.02856 0.03225 0.03607 Eigenvalues --- 0.03697 0.03732 0.04109 0.04296 0.04417 Eigenvalues --- 0.04447 0.04747 0.04930 0.05275 0.06562 Eigenvalues --- 0.06726 0.07309 0.07796 0.08152 0.08294 Eigenvalues --- 0.08866 0.09510 0.09796 0.10372 0.12250 Eigenvalues --- 0.13508 0.15131 0.16929 0.18339 0.28646 Eigenvalues --- 0.31078 0.32292 0.32367 0.33456 0.36460 Eigenvalues --- 0.38465 0.39413 0.39793 0.40527 0.41386 Eigenvalues --- 0.41395 0.41992 0.42859 0.43513 0.43998 Eigenvalues --- 0.46518 0.47894 0.48985 0.54470 0.60821 Eigenvalues --- 0.72865 1.19459 1.20690 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D37 1 -0.56990 -0.54761 -0.14067 0.14031 0.13446 D61 D24 D69 D36 D60 1 -0.13258 -0.12374 0.12306 0.12290 -0.12094 RFO step: Lambda0=1.499256965D-05 Lambda=-6.32679537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02544874 RMS(Int)= 0.00056948 Iteration 2 RMS(Cart)= 0.00056325 RMS(Int)= 0.00031348 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05022 0.00033 0.00000 0.14723 0.14724 4.19745 R2 2.65984 0.00247 0.00000 0.00652 0.00659 2.66643 R3 2.06768 -0.00032 0.00000 -0.00716 -0.00716 2.06051 R4 2.81632 -0.00029 0.00000 -0.00881 -0.00862 2.80770 R5 2.81734 -0.00028 0.00000 -0.00616 -0.00632 2.81102 R6 2.08443 -0.00036 0.00000 -0.00357 -0.00357 2.08085 R7 2.63801 0.00066 0.00000 -0.00882 -0.00879 2.62923 R8 4.13763 -0.00134 0.00000 -0.13887 -0.13895 3.99868 R9 2.81425 -0.00042 0.00000 0.00657 0.00658 2.82083 R10 2.08286 -0.00015 0.00000 0.00207 0.00207 2.08493 R11 2.63233 0.00136 0.00000 0.00941 0.00967 2.64200 R12 2.06458 -0.00014 0.00000 0.00315 0.00315 2.06773 R13 2.80991 -0.00031 0.00000 0.00944 0.00937 2.81927 R14 2.12796 0.00006 0.00000 0.00032 0.00032 2.12828 R15 2.12328 0.00008 0.00000 0.00151 0.00151 2.12479 R16 2.87591 0.00010 0.00000 0.00106 0.00088 2.87678 R17 2.12877 0.00002 0.00000 -0.00197 -0.00197 2.12681 R18 2.12320 0.00023 0.00000 0.00114 0.00114 2.12433 R19 2.64011 -0.00049 0.00000 -0.00701 -0.00670 2.63341 R20 2.07724 0.00016 0.00000 0.00032 0.00032 2.07756 R21 2.07696 0.00018 0.00000 0.00128 0.00128 2.07824 R22 2.30656 -0.00032 0.00000 -0.00019 -0.00019 2.30637 R23 2.66612 0.00002 0.00000 -0.00782 -0.00806 2.65806 R24 2.30636 -0.00020 0.00000 0.00041 0.00041 2.30676 R25 2.66268 0.00013 0.00000 0.00420 0.00412 2.66681 A1 1.88515 -0.00056 0.00000 -0.02795 -0.02818 1.85697 A2 1.56992 0.00042 0.00000 -0.01526 -0.01472 1.55520 A3 1.75009 -0.00002 0.00000 -0.02296 -0.02300 1.72709 A4 2.19255 0.00006 0.00000 0.01614 0.01505 2.20759 A5 1.86606 -0.00023 0.00000 0.00326 0.00275 1.86882 A6 2.09462 0.00026 0.00000 0.01627 0.01537 2.10999 A7 1.75117 -0.00045 0.00000 -0.03001 -0.02958 1.72159 A8 1.70121 0.00000 0.00000 -0.00486 -0.00484 1.69637 A9 1.62531 0.00049 0.00000 -0.02047 -0.02041 1.60490 A10 2.01944 0.00003 0.00000 0.00813 0.00758 2.02701 A11 2.08517 -0.00012 0.00000 0.01333 0.01242 2.09759 A12 2.10348 0.00006 0.00000 0.00111 0.00078 2.10426 A13 1.73699 -0.00023 0.00000 0.02326 0.02355 1.76054 A14 1.69014 0.00002 0.00000 0.03166 0.03192 1.72206 A15 1.60717 0.00054 0.00000 0.03450 0.03471 1.64187 A16 2.02431 -0.00002 0.00000 -0.00814 -0.00976 2.01455 A17 2.09247 -0.00027 0.00000 -0.01357 -0.01486 2.07761 A18 2.10811 0.00016 0.00000 -0.01081 -0.01259 2.09552 A19 1.86739 0.00017 0.00000 0.02482 0.02455 1.89194 A20 2.19985 0.00001 0.00000 -0.00672 -0.00769 2.19216 A21 1.87077 -0.00035 0.00000 -0.00707 -0.00693 1.86384 A22 1.55539 0.00010 0.00000 0.02456 0.02469 1.58008 A23 1.74308 -0.00017 0.00000 -0.00684 -0.00668 1.73639 A24 2.10336 0.00031 0.00000 -0.00859 -0.00891 2.09446 A25 1.87097 0.00007 0.00000 0.00345 0.00340 1.87437 A26 1.92491 -0.00018 0.00000 -0.00276 -0.00269 1.92222 A27 1.98031 0.00020 0.00000 0.00020 0.00015 1.98045 A28 1.85755 -0.00001 0.00000 -0.00216 -0.00216 1.85539 A29 1.90361 -0.00012 0.00000 0.00360 0.00366 1.90727 A30 1.92164 0.00003 0.00000 -0.00223 -0.00227 1.91936 A31 1.98197 0.00010 0.00000 -0.00241 -0.00229 1.97969 A32 1.86971 0.00020 0.00000 0.00598 0.00599 1.87570 A33 1.92688 -0.00040 0.00000 -0.00462 -0.00473 1.92215 A34 1.90393 -0.00024 0.00000 0.00341 0.00338 1.90732 A35 1.92151 0.00024 0.00000 -0.00378 -0.00386 1.91765 A36 1.85462 0.00009 0.00000 0.00215 0.00218 1.85680 A37 2.06172 0.00003 0.00000 -0.00061 -0.00029 2.06143 A38 2.10613 0.00027 0.00000 0.00048 0.00028 2.10641 A39 2.10420 -0.00031 0.00000 -0.00205 -0.00227 2.10193 A40 2.06076 0.00004 0.00000 0.00133 0.00144 2.06220 A41 2.10624 0.00021 0.00000 0.00069 0.00061 2.10685 A42 2.10424 -0.00025 0.00000 -0.00321 -0.00327 2.10098 A43 2.35613 -0.00007 0.00000 -0.00589 -0.00580 2.35032 A44 1.90141 0.00015 0.00000 0.00309 0.00291 1.90431 A45 2.02564 -0.00008 0.00000 0.00280 0.00290 2.02854 A46 2.35283 -0.00001 0.00000 0.00396 0.00385 2.35668 A47 1.90241 0.00004 0.00000 0.00145 0.00166 1.90408 A48 2.02794 -0.00003 0.00000 -0.00541 -0.00552 2.02242 A49 1.88409 0.00039 0.00000 -0.00049 -0.00077 1.88332 D1 -1.07644 -0.00004 0.00000 0.01254 0.01210 -1.06434 D2 -3.13493 0.00004 0.00000 0.01273 0.01239 -3.12254 D3 1.03047 -0.00011 0.00000 0.01612 0.01585 1.04632 D4 2.97713 -0.00013 0.00000 0.00836 0.00813 2.98526 D5 0.91863 -0.00005 0.00000 0.00856 0.00843 0.92706 D6 -1.19915 -0.00021 0.00000 0.01194 0.01188 -1.18727 D7 0.87326 -0.00048 0.00000 -0.00263 -0.00258 0.87067 D8 -1.18523 -0.00040 0.00000 -0.00243 -0.00229 -1.18752 D9 2.98017 -0.00055 0.00000 0.00095 0.00117 2.98133 D10 0.00632 0.00005 0.00000 -0.01834 -0.01832 -0.01201 D11 -1.76835 -0.00022 0.00000 -0.06766 -0.06736 -1.83571 D12 1.86316 -0.00022 0.00000 -0.01870 -0.01867 1.84449 D13 1.81108 0.00018 0.00000 -0.05323 -0.05359 1.75750 D14 0.03641 -0.00009 0.00000 -0.10256 -0.10262 -0.06620 D15 -2.61526 -0.00009 0.00000 -0.05359 -0.05393 -2.66919 D16 -1.86382 0.00041 0.00000 0.01793 0.01787 -1.84595 D17 2.64470 0.00014 0.00000 -0.03140 -0.03116 2.61354 D18 -0.00698 0.00014 0.00000 0.01757 0.01753 0.01055 D19 1.18412 0.00047 0.00000 0.04332 0.04335 1.22747 D20 -1.96070 0.00073 0.00000 0.04124 0.04126 -1.91945 D21 -3.13461 -0.00023 0.00000 0.00451 0.00442 -3.13019 D22 0.00375 0.00003 0.00000 0.00243 0.00233 0.00608 D23 -0.49052 -0.00007 0.00000 0.07115 0.07124 -0.41929 D24 2.64784 0.00019 0.00000 0.06907 0.06914 2.71698 D25 -3.02844 0.00032 0.00000 0.00943 0.00932 -3.01911 D26 -1.01303 0.00024 0.00000 0.00736 0.00725 -1.00578 D27 1.15205 0.00029 0.00000 0.00244 0.00230 1.15435 D28 -1.22094 0.00008 0.00000 -0.00987 -0.00999 -1.23093 D29 0.79446 0.00001 0.00000 -0.01194 -0.01206 0.78241 D30 2.95955 0.00006 0.00000 -0.01686 -0.01701 2.94254 D31 1.51650 0.00004 0.00000 0.04802 0.04814 1.56464 D32 -2.75128 -0.00003 0.00000 0.04595 0.04607 -2.70521 D33 -0.58619 0.00002 0.00000 0.04103 0.04112 -0.54508 D34 -1.19956 0.00014 0.00000 0.02061 0.02056 -1.17899 D35 1.77749 0.00007 0.00000 0.01212 0.01209 1.78958 D36 0.61073 -0.00011 0.00000 -0.02394 -0.02397 0.58677 D37 -2.69541 -0.00018 0.00000 -0.03243 -0.03243 -2.72784 D38 -2.95475 -0.00016 0.00000 0.03861 0.03850 -2.91625 D39 0.02229 -0.00023 0.00000 0.03012 0.03003 0.05233 D40 1.06431 0.00007 0.00000 0.01858 0.01876 1.08306 D41 -2.99125 0.00016 0.00000 0.02596 0.02638 -2.96487 D42 -0.88206 0.00048 0.00000 0.02137 0.02151 -0.86056 D43 3.12161 0.00001 0.00000 0.02337 0.02324 -3.13833 D44 -0.93394 0.00009 0.00000 0.03075 0.03086 -0.90308 D45 1.17524 0.00041 0.00000 0.02616 0.02599 1.20123 D46 -1.04369 0.00026 0.00000 0.02169 0.02171 -1.02198 D47 1.18394 0.00035 0.00000 0.02906 0.02934 1.21327 D48 -2.99006 0.00066 0.00000 0.02448 0.02446 -2.96560 D49 -1.14657 -0.00043 0.00000 -0.00597 -0.00585 -1.15242 D50 3.03335 -0.00033 0.00000 -0.01287 -0.01281 3.02054 D51 1.02111 -0.00035 0.00000 -0.01636 -0.01627 1.00485 D52 -2.93514 -0.00032 0.00000 -0.05248 -0.05233 -2.98748 D53 1.24478 -0.00022 0.00000 -0.05939 -0.05929 1.18548 D54 -0.76746 -0.00024 0.00000 -0.06287 -0.06275 -0.83022 D55 0.56363 0.00001 0.00000 0.04540 0.04524 0.60887 D56 -1.53964 0.00010 0.00000 0.03850 0.03828 -1.50136 D57 2.73131 0.00009 0.00000 0.03501 0.03483 2.76613 D58 1.19353 -0.00002 0.00000 0.01596 0.01593 1.20946 D59 -1.78921 0.00008 0.00000 0.03162 0.03159 -1.75762 D60 -0.59074 -0.00003 0.00000 -0.02950 -0.02928 -0.62002 D61 2.70971 0.00007 0.00000 -0.01384 -0.01362 2.69609 D62 2.92539 0.00035 0.00000 0.07263 0.07235 2.99773 D63 -0.05735 0.00045 0.00000 0.08829 0.08801 0.03066 D64 -3.13995 0.00003 0.00000 -0.03111 -0.03104 3.11220 D65 0.00804 -0.00027 0.00000 -0.03205 -0.03202 -0.02399 D66 -1.19623 0.00004 0.00000 -0.00895 -0.00907 -1.20530 D67 1.95176 -0.00026 0.00000 -0.00989 -0.01006 1.94170 D68 0.45908 0.00012 0.00000 0.01400 0.01401 0.47308 D69 -2.67613 -0.00019 0.00000 0.01306 0.01302 -2.66310 D70 0.01235 -0.00007 0.00000 -0.05209 -0.05219 -0.03984 D71 2.09619 0.00009 0.00000 -0.04370 -0.04371 2.05248 D72 -2.15825 0.00020 0.00000 -0.04127 -0.04132 -2.19957 D73 -2.07180 -0.00020 0.00000 -0.05907 -0.05915 -2.13094 D74 0.01205 -0.00005 0.00000 -0.05068 -0.05067 -0.03862 D75 2.04080 0.00007 0.00000 -0.04825 -0.04828 1.99252 D76 2.17921 -0.00013 0.00000 -0.05729 -0.05737 2.12184 D77 -2.02013 0.00002 0.00000 -0.04889 -0.04889 -2.06902 D78 0.00862 0.00014 0.00000 -0.04647 -0.04650 -0.03788 D79 -0.00972 0.00008 0.00000 0.02099 0.02095 0.01123 D80 -2.98696 0.00011 0.00000 0.02909 0.02901 -2.95795 D81 2.97321 0.00004 0.00000 0.00558 0.00557 2.97878 D82 -0.00404 0.00006 0.00000 0.01368 0.01363 0.00959 D83 -0.00564 0.00028 0.00000 0.03343 0.03341 0.02777 D84 3.14098 0.00005 0.00000 0.03273 0.03267 -3.10954 D85 0.00129 -0.00020 0.00000 -0.02250 -0.02246 -0.02117 D86 3.14033 0.00001 0.00000 -0.02413 -0.02409 3.11624 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.095347 0.001800 NO RMS Displacement 0.025371 0.001200 NO Predicted change in Energy=-3.606722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274190 0.695688 -1.094022 2 6 0 1.427150 1.364129 0.167859 3 6 0 1.371108 -1.343808 0.125338 4 6 0 -0.259446 -0.715005 -1.067729 5 1 0 0.094178 1.333059 -1.898375 6 1 0 0.073892 -1.363851 -1.883297 7 6 0 0.997939 0.762268 1.458704 8 1 0 1.708766 1.126366 2.252790 9 1 0 -0.019246 1.146121 1.745489 10 6 0 0.994829 -0.760010 1.446626 11 1 0 1.733630 -1.139191 2.206263 12 1 0 -0.012856 -1.142636 1.765810 13 1 0 1.233734 -2.434621 0.033047 14 1 0 1.262268 2.447408 0.059089 15 6 0 2.325955 -0.689313 -0.658597 16 6 0 2.347651 0.703937 -0.639986 17 6 0 -1.386562 -1.141447 -0.188237 18 6 0 -1.394814 1.136560 -0.223760 19 8 0 -1.861806 2.216225 0.102303 20 8 0 -1.843024 -2.218496 0.159866 21 8 0 -2.032378 0.000556 0.318948 22 1 0 2.926926 -1.245852 -1.391925 23 1 0 2.959495 1.260343 -1.364915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221197 0.000000 3 C 2.890223 2.708850 0.000000 4 C 1.411015 2.948573 2.116012 0.000000 5 H 1.090377 2.459085 3.590485 2.238211 0.000000 6 H 2.232894 3.671569 2.391188 1.094197 2.697029 7 C 2.852920 1.487528 2.520451 3.185312 3.523146 8 H 3.913917 2.117257 3.277473 4.276722 4.458899 9 H 2.886296 2.151396 3.279896 3.381668 3.650418 10 C 3.191294 2.516766 1.492719 2.810198 4.047362 11 H 4.276681 3.242781 2.122155 3.856334 5.064373 12 H 3.409745 3.303170 2.155684 2.876216 4.423434 13 H 3.652801 3.806059 1.103296 2.529501 4.384563 14 H 2.599787 1.101140 3.793356 3.685944 2.537295 15 C 2.978016 2.389038 1.398088 2.617699 3.256972 16 C 2.660877 1.391326 2.394288 2.998885 2.656591 17 C 2.330854 3.784400 2.782808 1.491895 3.352662 18 C 1.485773 2.858082 3.731543 2.330158 2.249454 19 O 2.502748 3.398175 4.808959 3.539581 2.934035 20 O 3.539201 4.850701 3.331203 2.505034 4.539015 21 O 2.360279 3.721625 3.664494 2.361819 3.348781 22 H 3.755725 3.390318 2.175374 3.246517 3.864161 23 H 3.293773 2.169850 3.394912 3.788390 2.915460 6 7 8 9 10 6 H 0.000000 7 C 4.067335 0.000000 8 H 5.097177 1.126240 0.000000 9 H 4.413244 1.124390 1.801047 0.000000 10 C 3.507297 1.522329 2.172101 2.179679 0.000000 11 H 4.419242 2.171551 2.266171 2.916768 1.125457 12 H 3.656835 2.178228 2.889551 2.288856 1.124148 13 H 2.482772 3.508304 4.222978 4.162226 2.204451 14 H 4.439684 2.206465 2.599392 2.485874 3.504898 15 C 2.650788 2.890273 3.486228 3.827325 2.491758 16 C 3.315350 2.495921 2.992453 3.389427 2.885692 17 C 2.248470 3.467331 4.547817 3.292691 2.913639 18 C 3.341140 2.948906 3.970594 2.402129 3.478154 19 O 4.528407 3.483095 4.308291 2.690764 4.338840 20 O 2.929078 4.317755 5.308828 4.142586 3.440399 21 O 3.338842 3.325969 4.359284 2.720302 3.318750 22 H 2.897442 3.984924 4.516114 4.923904 3.467912 23 H 3.934694 3.473990 3.830152 4.308196 3.980767 11 12 13 14 15 11 H 0.000000 12 H 1.801173 0.000000 13 H 2.578934 2.495131 0.000000 14 H 4.206689 4.174596 4.882181 0.000000 15 C 2.959842 3.399013 2.171962 3.389029 0.000000 16 C 3.446052 3.843133 3.397694 2.169436 1.393543 17 C 3.933094 2.388591 2.930395 4.467365 3.769409 18 C 4.568503 3.326098 4.441683 2.976309 4.167376 19 O 5.349077 4.179451 5.587264 3.132914 5.153490 20 O 4.259706 2.661963 3.086946 5.605681 4.515382 21 O 4.363920 2.734733 4.084032 4.112093 4.519578 22 H 3.792399 4.315584 2.512094 4.303103 1.099396 23 H 4.473681 4.940710 4.311068 2.513461 2.168275 16 17 18 19 20 16 C 0.000000 17 C 4.189733 0.000000 18 C 3.790310 2.278298 0.000000 19 O 4.534041 3.403561 1.220686 0.000000 20 O 5.171280 1.220479 3.406532 4.435134 0.000000 21 O 4.538607 1.406586 1.411214 2.232760 2.232791 22 H 2.168559 4.479503 5.071285 6.095133 5.109454 23 H 1.099756 5.103075 4.503062 5.129462 6.123028 21 22 23 21 O 0.000000 22 H 5.392154 0.000000 23 H 5.416757 2.506552 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290540 0.706409 -1.113651 2 6 0 1.406848 1.349562 0.166562 3 6 0 1.326440 -1.357343 0.102774 4 6 0 -0.288873 -0.704519 -1.098098 5 1 0 0.089945 1.346483 -1.910180 6 1 0 0.044938 -1.350164 -1.916009 7 6 0 0.962022 0.741847 1.449352 8 1 0 1.669872 1.093340 2.251735 9 1 0 -0.053843 1.132828 1.731143 10 6 0 0.945120 -0.780201 1.425540 11 1 0 1.674432 -1.171929 2.187975 12 1 0 -0.068494 -1.155979 1.733904 13 1 0 1.179851 -2.446113 0.001026 14 1 0 1.252716 2.435107 0.064847 15 6 0 2.293357 -0.705688 -0.668634 16 6 0 2.327615 0.687121 -0.639136 17 6 0 -1.426716 -1.127283 -0.230727 18 6 0 -1.413907 1.150907 -0.248787 19 8 0 -1.873580 2.232299 0.081921 20 8 0 -1.895710 -2.202718 0.105510 21 8 0 -2.066058 0.016703 0.280178 22 1 0 2.894976 -1.262117 -1.401514 23 1 0 2.950193 1.243395 -1.354971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214284 0.8834638 0.6772269 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 470.8548650716 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.003177 0.002722 0.005723 Ang= -0.81 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) = -0.500685483594E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001849712 0.000447254 0.003951131 2 6 -0.004004325 0.000408171 -0.001676713 3 6 0.002416869 -0.000406215 0.002497313 4 6 -0.000279613 -0.000857557 -0.000846212 5 1 0.000262963 0.000233635 -0.000258888 6 1 -0.000483986 0.000289035 -0.000281969 7 6 0.000039060 -0.000310898 0.000463488 8 1 -0.000038096 -0.000138870 0.000016754 9 1 0.000178569 0.000069458 0.000346775 10 6 -0.000588570 0.000156928 -0.000660718 11 1 0.000170885 0.000019731 -0.000058455 12 1 0.000343680 -0.000084612 0.000465304 13 1 -0.000906418 0.000399740 -0.000572377 14 1 0.000177952 0.000606032 0.000287911 15 6 0.000164378 -0.002720037 -0.000487790 16 6 0.000370794 0.001608308 -0.001647359 17 6 -0.000023114 -0.000534245 -0.000963057 18 6 0.000149504 0.000538424 -0.000992110 19 8 0.000202233 0.000139786 0.000100067 20 8 0.000028442 -0.000358703 0.000047108 21 8 -0.000492575 0.000610180 0.000033484 22 1 0.000182786 -0.000198742 0.000071974 23 1 0.000278872 0.000083199 0.000164340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004004325 RMS 0.001026389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544259 RMS 0.000432148 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. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05818 0.00124 0.00397 0.00799 0.00879 Eigenvalues --- 0.01151 0.01293 0.01387 0.01960 0.02270 Eigenvalues --- 0.02460 0.02611 0.02858 0.03247 0.03607 Eigenvalues --- 0.03698 0.03785 0.04112 0.04301 0.04429 Eigenvalues --- 0.04444 0.04752 0.04929 0.05319 0.06578 Eigenvalues --- 0.06864 0.07333 0.07800 0.08150 0.08315 Eigenvalues --- 0.08878 0.09441 0.09768 0.10388 0.12247 Eigenvalues --- 0.13511 0.15116 0.16926 0.18330 0.28645 Eigenvalues --- 0.31073 0.32292 0.32366 0.33455 0.36473 Eigenvalues --- 0.38434 0.39396 0.39792 0.40523 0.41386 Eigenvalues --- 0.41394 0.41989 0.42859 0.43489 0.43997 Eigenvalues --- 0.46511 0.47925 0.48966 0.54471 0.60906 Eigenvalues --- 0.72885 1.19456 1.20693 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D61 1 -0.56556 -0.55153 -0.14269 0.13623 -0.13318 D37 D69 D60 D36 D55 1 0.13273 0.12491 -0.12298 0.12185 0.11871 RFO step: Lambda0=1.924480821D-05 Lambda=-6.68755230D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01411799 RMS(Int)= 0.00019453 Iteration 2 RMS(Cart)= 0.00018782 RMS(Int)= 0.00012292 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19745 -0.00254 0.00000 -0.08999 -0.08999 4.10746 R2 2.66643 0.00108 0.00000 -0.00140 -0.00141 2.66502 R3 2.06051 0.00042 0.00000 0.00398 0.00398 2.06450 R4 2.80770 -0.00059 0.00000 0.00457 0.00461 2.81231 R5 2.81102 0.00081 0.00000 0.00414 0.00409 2.81511 R6 2.08085 0.00054 0.00000 0.00234 0.00234 2.08319 R7 2.62923 0.00156 0.00000 0.00547 0.00548 2.63471 R8 3.99868 0.00126 0.00000 0.10084 0.10080 4.09949 R9 2.82083 0.00011 0.00000 -0.00532 -0.00531 2.81552 R10 2.08493 -0.00023 0.00000 -0.00176 -0.00176 2.08317 R11 2.64200 -0.00003 0.00000 -0.00693 -0.00682 2.63518 R12 2.06773 -0.00011 0.00000 -0.00298 -0.00298 2.06475 R13 2.81927 -0.00016 0.00000 -0.00618 -0.00619 2.81308 R14 2.12828 -0.00006 0.00000 -0.00022 -0.00022 2.12807 R15 2.12479 -0.00005 0.00000 -0.00051 -0.00051 2.12428 R16 2.87678 0.00035 0.00000 -0.00032 -0.00037 2.87641 R17 2.12681 0.00007 0.00000 0.00138 0.00138 2.12819 R18 2.12433 -0.00015 0.00000 -0.00023 -0.00023 2.12410 R19 2.63341 0.00205 0.00000 0.00648 0.00660 2.64001 R20 2.07756 0.00015 0.00000 0.00018 0.00018 2.07774 R21 2.07824 0.00009 0.00000 -0.00042 -0.00042 2.07781 R22 2.30637 0.00032 0.00000 0.00015 0.00015 2.30652 R23 2.65806 0.00084 0.00000 0.00532 0.00526 2.66332 R24 2.30676 0.00007 0.00000 -0.00019 -0.00019 2.30657 R25 2.66681 0.00015 0.00000 -0.00308 -0.00311 2.66370 A1 1.85697 0.00079 0.00000 0.01783 0.01774 1.87471 A2 1.55520 -0.00058 0.00000 0.00771 0.00785 1.56305 A3 1.72709 0.00009 0.00000 0.00832 0.00831 1.73540 A4 2.20759 0.00002 0.00000 -0.00744 -0.00777 2.19982 A5 1.86882 0.00018 0.00000 -0.00151 -0.00162 1.86720 A6 2.10999 -0.00033 0.00000 -0.00699 -0.00722 2.10277 A7 1.72159 0.00048 0.00000 0.01788 0.01804 1.73963 A8 1.69637 0.00003 0.00000 0.00644 0.00645 1.70282 A9 1.60490 -0.00024 0.00000 0.01272 0.01275 1.61765 A10 2.02701 0.00018 0.00000 -0.00484 -0.00510 2.02191 A11 2.09759 -0.00024 0.00000 -0.00670 -0.00707 2.09052 A12 2.10426 -0.00003 0.00000 -0.00140 -0.00158 2.10268 A13 1.76054 0.00005 0.00000 -0.01783 -0.01769 1.74286 A14 1.72206 -0.00002 0.00000 -0.01952 -0.01941 1.70266 A15 1.64187 -0.00043 0.00000 -0.02131 -0.02119 1.62068 A16 2.01455 0.00011 0.00000 0.00831 0.00762 2.02217 A17 2.07761 0.00040 0.00000 0.01129 0.01073 2.08835 A18 2.09552 -0.00033 0.00000 0.00738 0.00665 2.10217 A19 1.89194 -0.00056 0.00000 -0.01671 -0.01680 1.87514 A20 2.19216 0.00025 0.00000 0.00727 0.00689 2.19906 A21 1.86384 -0.00017 0.00000 0.00307 0.00306 1.86690 A22 1.58008 0.00024 0.00000 -0.01409 -0.01399 1.56609 A23 1.73639 0.00058 0.00000 0.00087 0.00092 1.73732 A24 2.09446 -0.00021 0.00000 0.00671 0.00654 2.10100 A25 1.87437 0.00013 0.00000 -0.00040 -0.00043 1.87394 A26 1.92222 0.00006 0.00000 0.00123 0.00125 1.92347 A27 1.98045 0.00000 0.00000 0.00085 0.00086 1.98131 A28 1.85539 -0.00010 0.00000 -0.00070 -0.00070 1.85469 A29 1.90727 -0.00007 0.00000 -0.00212 -0.00210 1.90517 A30 1.91936 -0.00002 0.00000 0.00096 0.00093 1.92030 A31 1.97969 0.00033 0.00000 0.00123 0.00131 1.98100 A32 1.87570 -0.00040 0.00000 -0.00321 -0.00321 1.87249 A33 1.92215 0.00031 0.00000 0.00249 0.00244 1.92458 A34 1.90732 0.00018 0.00000 -0.00188 -0.00190 1.90542 A35 1.91765 -0.00038 0.00000 0.00247 0.00243 1.92008 A36 1.85680 -0.00005 0.00000 -0.00147 -0.00145 1.85534 A37 2.06143 -0.00033 0.00000 -0.00032 -0.00016 2.06126 A38 2.10641 0.00009 0.00000 0.00188 0.00180 2.10821 A39 2.10193 0.00024 0.00000 -0.00087 -0.00095 2.10098 A40 2.06220 -0.00019 0.00000 -0.00083 -0.00076 2.06143 A41 2.10685 0.00006 0.00000 0.00109 0.00105 2.10790 A42 2.10098 0.00017 0.00000 0.00019 0.00015 2.10113 A43 2.35032 -0.00013 0.00000 0.00290 0.00290 2.35323 A44 1.90431 -0.00011 0.00000 -0.00079 -0.00080 1.90351 A45 2.02854 0.00024 0.00000 -0.00210 -0.00209 2.02644 A46 2.35668 -0.00019 0.00000 -0.00308 -0.00310 2.35358 A47 1.90408 0.00005 0.00000 -0.00058 -0.00053 1.90355 A48 2.02242 0.00015 0.00000 0.00366 0.00364 2.02606 A49 1.88332 0.00006 0.00000 0.00018 0.00012 1.88345 D1 -1.06434 0.00032 0.00000 -0.00390 -0.00401 -1.06836 D2 -3.12254 0.00001 0.00000 -0.00442 -0.00451 -3.12705 D3 1.04632 0.00008 0.00000 -0.00588 -0.00596 1.04036 D4 2.98526 0.00034 0.00000 -0.00252 -0.00260 2.98266 D5 0.92706 0.00004 0.00000 -0.00304 -0.00310 0.92396 D6 -1.18727 0.00011 0.00000 -0.00450 -0.00455 -1.19181 D7 0.87067 0.00077 0.00000 0.00259 0.00261 0.87328 D8 -1.18752 0.00047 0.00000 0.00207 0.00211 -1.18541 D9 2.98133 0.00054 0.00000 0.00061 0.00067 2.98200 D10 -0.01201 0.00004 0.00000 0.00712 0.00711 -0.00489 D11 -1.83571 0.00005 0.00000 0.03593 0.03606 -1.79965 D12 1.84449 0.00038 0.00000 0.00255 0.00256 1.84705 D13 1.75750 -0.00008 0.00000 0.02848 0.02834 1.78584 D14 -0.06620 -0.00007 0.00000 0.05729 0.05729 -0.00891 D15 -2.66919 0.00026 0.00000 0.02391 0.02379 -2.64540 D16 -1.84595 -0.00045 0.00000 -0.00866 -0.00869 -1.85464 D17 2.61354 -0.00044 0.00000 0.02015 0.02026 2.63379 D18 0.01055 -0.00010 0.00000 -0.01323 -0.01324 -0.00269 D19 1.22747 -0.00070 0.00000 -0.01833 -0.01829 1.20918 D20 -1.91945 -0.00084 0.00000 -0.01539 -0.01536 -1.93480 D21 -3.13019 0.00024 0.00000 0.00377 0.00374 -3.12644 D22 0.00608 0.00010 0.00000 0.00670 0.00668 0.01276 D23 -0.41929 0.00000 0.00000 -0.03111 -0.03110 -0.45039 D24 2.71698 -0.00014 0.00000 -0.02818 -0.02817 2.68881 D25 -3.01911 -0.00020 0.00000 -0.00027 -0.00031 -3.01942 D26 -1.00578 -0.00021 0.00000 -0.00069 -0.00072 -1.00650 D27 1.15435 -0.00019 0.00000 0.00214 0.00210 1.15645 D28 -1.23093 0.00014 0.00000 0.01540 0.01536 -1.21556 D29 0.78241 0.00013 0.00000 0.01499 0.01494 0.79735 D30 2.94254 0.00015 0.00000 0.01782 0.01776 2.96030 D31 1.56464 -0.00015 0.00000 -0.02458 -0.02454 1.54010 D32 -2.70521 -0.00016 0.00000 -0.02499 -0.02496 -2.73017 D33 -0.54508 -0.00015 0.00000 -0.02216 -0.02214 -0.56722 D34 -1.17899 -0.00042 0.00000 -0.01612 -0.01615 -1.19514 D35 1.78958 -0.00016 0.00000 -0.01321 -0.01322 1.77637 D36 0.58677 -0.00004 0.00000 0.01137 0.01136 0.59812 D37 -2.72784 0.00022 0.00000 0.01427 0.01429 -2.71355 D38 -2.91625 -0.00031 0.00000 -0.03114 -0.03118 -2.94743 D39 0.05233 -0.00005 0.00000 -0.02823 -0.02825 0.02408 D40 1.08306 -0.00038 0.00000 -0.00736 -0.00728 1.07578 D41 -2.96487 -0.00016 0.00000 -0.01005 -0.00989 -2.97476 D42 -0.86056 -0.00026 0.00000 -0.00592 -0.00587 -0.86643 D43 -3.13833 -0.00025 0.00000 -0.00934 -0.00937 3.13549 D44 -0.90308 -0.00003 0.00000 -0.01203 -0.01197 -0.91505 D45 1.20123 -0.00014 0.00000 -0.00790 -0.00795 1.19328 D46 -1.02198 -0.00069 0.00000 -0.00991 -0.00993 -1.03191 D47 1.21327 -0.00047 0.00000 -0.01261 -0.01253 1.20074 D48 -2.96560 -0.00058 0.00000 -0.00848 -0.00852 -2.97412 D49 -1.15242 0.00048 0.00000 0.00396 0.00400 -1.14841 D50 3.02054 0.00033 0.00000 0.00777 0.00779 3.02833 D51 1.00485 0.00045 0.00000 0.01000 0.01003 1.01487 D52 -2.98748 0.00044 0.00000 0.03349 0.03358 -2.95390 D53 1.18548 0.00029 0.00000 0.03730 0.03736 1.22285 D54 -0.83022 0.00041 0.00000 0.03952 0.03960 -0.79061 D55 0.60887 0.00012 0.00000 -0.02858 -0.02866 0.58021 D56 -1.50136 -0.00003 0.00000 -0.02476 -0.02487 -1.52623 D57 2.76613 0.00010 0.00000 -0.02254 -0.02263 2.74350 D58 1.20946 -0.00014 0.00000 -0.01188 -0.01190 1.19756 D59 -1.75762 -0.00014 0.00000 -0.01627 -0.01629 -1.77391 D60 -0.62002 -0.00003 0.00000 0.01904 0.01913 -0.60088 D61 2.69609 -0.00003 0.00000 0.01465 0.01474 2.71083 D62 2.99773 -0.00049 0.00000 -0.04626 -0.04631 2.95142 D63 0.03066 -0.00049 0.00000 -0.05064 -0.05071 -0.02005 D64 3.11220 0.00012 0.00000 0.01825 0.01828 3.13048 D65 -0.02399 0.00009 0.00000 0.01576 0.01578 -0.00821 D66 -1.20530 -0.00032 0.00000 0.00134 0.00129 -1.20401 D67 1.94170 -0.00035 0.00000 -0.00114 -0.00121 1.94049 D68 0.47308 0.00026 0.00000 -0.01318 -0.01317 0.45992 D69 -2.66310 0.00023 0.00000 -0.01566 -0.01567 -2.67877 D70 -0.03984 0.00028 0.00000 0.03131 0.03126 -0.00858 D71 2.05248 0.00011 0.00000 0.02672 0.02671 2.07919 D72 -2.19957 -0.00007 0.00000 0.02527 0.02525 -2.17432 D73 -2.13094 0.00017 0.00000 0.03276 0.03272 -2.09822 D74 -0.03862 0.00000 0.00000 0.02817 0.02818 -0.01045 D75 1.99252 -0.00018 0.00000 0.02672 0.02671 2.01923 D76 2.12184 0.00034 0.00000 0.03429 0.03425 2.15610 D77 -2.06902 0.00017 0.00000 0.02970 0.02971 -2.03932 D78 -0.03788 -0.00001 0.00000 0.02825 0.02824 -0.00964 D79 0.01123 -0.00002 0.00000 -0.01226 -0.01225 -0.00101 D80 -2.95795 -0.00027 0.00000 -0.01525 -0.01526 -2.97321 D81 2.97878 -0.00003 0.00000 -0.00760 -0.00759 2.97119 D82 0.00959 -0.00028 0.00000 -0.01059 -0.01060 -0.00100 D83 0.02777 -0.00002 0.00000 -0.01156 -0.01157 0.01620 D84 -3.10954 -0.00004 0.00000 -0.01354 -0.01356 -3.12310 D85 -0.02117 -0.00005 0.00000 0.00327 0.00328 -0.01789 D86 3.11624 -0.00016 0.00000 0.00555 0.00558 3.12182 Item Value Threshold Converged? Maximum Force 0.002544 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.055409 0.001800 NO RMS Displacement 0.014149 0.001200 NO Predicted change in Energy=-3.440978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265738 0.703773 -1.081169 2 6 0 1.401867 1.355078 0.151440 3 6 0 1.400429 -1.355752 0.147980 4 6 0 -0.267811 -0.706489 -1.077392 5 1 0 0.093425 1.343851 -1.890380 6 1 0 0.082489 -1.351351 -1.886875 7 6 0 0.997001 0.759294 1.455397 8 1 0 1.720314 1.131541 2.234120 9 1 0 -0.016022 1.140660 1.758704 10 6 0 1.002422 -0.762828 1.455599 11 1 0 1.736439 -1.129972 2.226781 12 1 0 -0.004885 -1.151043 1.768743 13 1 0 1.242302 -2.441789 0.044416 14 1 0 1.242512 2.441063 0.049098 15 6 0 2.334370 -0.698221 -0.652004 16 6 0 2.335399 0.698810 -0.649621 17 6 0 -1.395823 -1.136867 -0.206556 18 6 0 -1.394394 1.142431 -0.216017 19 8 0 -1.853486 2.222946 0.117972 20 8 0 -1.854990 -2.214263 0.137165 21 8 0 -2.043825 0.005211 0.305374 22 1 0 2.939327 -1.253426 -1.383204 23 1 0 2.941879 1.255771 -1.378282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173576 0.000000 3 C 2.920370 2.710832 0.000000 4 C 1.410269 2.923682 2.169356 0.000000 5 H 1.092484 2.425114 3.626435 2.235025 0.000000 6 H 2.234716 3.635965 2.424380 1.092620 2.695226 7 C 2.834036 1.489691 2.519029 3.187992 3.514595 8 H 3.888256 2.118710 3.262044 4.277512 4.438845 9 H 2.884113 2.153992 3.291327 3.393936 3.656375 10 C 3.192858 2.519109 1.489911 2.834203 4.057086 11 H 4.279471 3.254912 2.117851 3.887662 5.076447 12 H 3.410335 3.297766 2.154921 2.892619 4.429824 13 H 3.665472 3.801724 1.102364 2.559328 4.403910 14 H 2.563299 1.102376 3.801384 3.668398 2.507160 15 C 2.985018 2.393976 1.394477 2.636735 3.274976 16 C 2.636697 1.394227 2.394068 2.989073 2.642349 17 C 2.330234 3.763644 2.827124 1.488620 3.347698 18 C 1.488211 2.828306 3.766224 2.330163 2.248926 19 O 2.503352 3.369220 4.836935 3.539047 2.932021 20 O 3.539066 4.831926 3.366736 2.503531 4.535133 21 O 2.360526 3.703867 3.706734 2.360675 3.343820 22 H 3.767532 3.394585 2.173293 3.267782 3.886160 23 H 3.268300 2.172912 3.394937 3.774005 2.895461 6 7 8 9 10 6 H 0.000000 7 C 4.057331 0.000000 8 H 5.082304 1.126126 0.000000 9 H 4.417020 1.124123 1.800268 0.000000 10 C 3.516356 1.522132 2.170276 2.179993 0.000000 11 H 4.439226 2.170514 2.261583 2.906198 1.126188 12 H 3.662144 2.179759 2.898806 2.291752 1.124027 13 H 2.502819 3.506846 4.218054 4.166065 2.206329 14 H 4.413168 2.205970 2.591807 2.489520 3.507251 15 C 2.649991 2.890336 3.472003 3.836318 2.494042 16 C 3.287789 2.495209 2.980193 3.394767 2.888800 17 C 2.248306 3.476078 4.562114 3.309566 2.941809 18 C 3.345429 2.942649 3.962914 2.408201 3.488414 19 O 4.532440 3.472212 4.294333 2.690654 4.342845 20 O 2.931754 4.325925 5.326764 4.155321 3.465505 21 O 3.341770 3.337337 4.376919 2.741058 3.345522 22 H 2.902550 3.985138 4.501010 4.933287 3.471467 23 H 3.902801 3.472575 3.815377 4.313133 3.983355 11 12 13 14 15 11 H 0.000000 12 H 1.800681 0.000000 13 H 2.593791 2.488936 0.000000 14 H 4.211718 4.173297 4.882854 0.000000 15 C 2.971756 3.396642 2.172013 3.396882 0.000000 16 C 3.460764 3.840231 3.397044 2.172109 1.397034 17 C 3.966389 2.415929 2.953897 4.452837 3.782218 18 C 4.575280 3.336169 4.457198 2.951272 4.181119 19 O 5.345718 4.186427 5.599023 3.104436 5.163741 20 O 4.294245 2.686144 3.107022 5.592346 4.524589 21 O 4.389857 2.763268 4.105428 4.098666 4.536516 22 H 3.807121 4.314352 2.515988 4.310443 1.099490 23 H 4.487910 4.937605 4.310983 2.515985 2.171321 16 17 18 19 20 16 C 0.000000 17 C 4.181869 0.000000 18 C 3.781027 2.279318 0.000000 19 O 4.523157 3.406335 1.220585 0.000000 20 O 5.163757 1.220558 3.406505 4.437251 0.000000 21 O 4.535493 1.409369 1.409567 2.233763 2.233835 22 H 2.171197 4.493507 5.087592 6.108171 5.120566 23 H 1.099532 5.090512 4.490765 5.115636 6.111274 21 22 23 21 O 0.000000 22 H 5.409923 0.000000 23 H 5.408867 2.509203 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293063 0.706844 -1.100571 2 6 0 1.366893 1.357604 0.142606 3 6 0 1.373643 -1.353175 0.127018 4 6 0 -0.290902 -0.703421 -1.103110 5 1 0 0.067881 1.351618 -1.905249 6 1 0 0.065055 -1.343593 -1.913846 7 6 0 0.957840 0.754768 1.442007 8 1 0 1.676444 1.125683 2.225710 9 1 0 -0.057710 1.131735 1.742347 10 6 0 0.967849 -0.767317 1.435428 11 1 0 1.699421 -1.135717 2.208333 12 1 0 -0.039710 -1.159947 1.742190 13 1 0 1.219268 -2.439205 0.017871 14 1 0 1.204736 2.443556 0.044388 15 6 0 2.309261 -0.689269 -0.665707 16 6 0 2.306068 0.707734 -0.657074 17 6 0 -1.421598 -1.141076 -0.239412 18 6 0 -1.426997 1.138236 -0.238673 19 8 0 -1.890874 2.215862 0.098025 20 8 0 -1.879089 -2.221373 0.097371 21 8 0 -2.075385 -0.003251 0.274630 22 1 0 2.919241 -1.239375 -1.396589 23 1 0 2.914206 1.269771 -1.380436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200487 0.8813422 0.6757530 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 470.5954785193 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000419 -0.001043 -0.005329 Ang= 0.62 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) = -0.504158707558E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243721 -0.000496027 0.000046813 2 6 0.000272931 0.000054839 -0.000044881 3 6 0.000454324 -0.000114548 0.000046971 4 6 -0.000213807 0.000533556 0.000055178 5 1 -0.000070068 -0.000034227 -0.000001844 6 1 0.000137471 0.000025463 0.000100735 7 6 0.000008593 -0.000038306 -0.000014732 8 1 0.000040985 0.000005550 -0.000045466 9 1 0.000066259 -0.000015909 0.000106813 10 6 -0.000023426 0.000033157 -0.000120511 11 1 -0.000028695 0.000020190 0.000005220 12 1 0.000040026 -0.000010913 -0.000007858 13 1 -0.000067870 0.000080508 0.000006066 14 1 -0.000001782 -0.000089821 -0.000003111 15 6 -0.000289274 0.000018831 0.000052810 16 6 -0.000273683 0.000000477 0.000106352 17 6 0.000112393 -0.000145209 -0.000204639 18 6 0.000146165 0.000218603 -0.000085450 19 8 0.000028545 -0.000036800 -0.000045368 20 8 0.000004333 0.000021033 -0.000024266 21 8 -0.000090029 -0.000003435 -0.000014289 22 1 0.000002540 -0.000015595 0.000047486 23 1 -0.000012213 -0.000011415 0.000037971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533556 RMS 0.000141474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335685 RMS 0.000070142 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. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05876 0.00121 0.00396 0.00873 0.00889 Eigenvalues --- 0.01157 0.01296 0.01384 0.01958 0.02273 Eigenvalues --- 0.02455 0.02612 0.02856 0.03254 0.03622 Eigenvalues --- 0.03700 0.03802 0.04113 0.04301 0.04428 Eigenvalues --- 0.04451 0.04759 0.04930 0.05324 0.06581 Eigenvalues --- 0.06885 0.07338 0.07801 0.08151 0.08318 Eigenvalues --- 0.08881 0.09463 0.09781 0.10393 0.12248 Eigenvalues --- 0.13511 0.15118 0.16919 0.18335 0.28647 Eigenvalues --- 0.31080 0.32292 0.32367 0.33456 0.36481 Eigenvalues --- 0.38445 0.39400 0.39796 0.40526 0.41388 Eigenvalues --- 0.41397 0.41990 0.42863 0.43496 0.43998 Eigenvalues --- 0.46525 0.47926 0.48972 0.54473 0.60940 Eigenvalues --- 0.72905 1.19457 1.20694 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D61 D15 1 -0.57088 -0.54460 -0.14410 -0.13742 0.13452 D37 D69 D60 D55 D36 1 0.13299 0.12733 -0.12472 0.12106 0.12022 RFO step: Lambda0=1.129495065D-06 Lambda=-1.41966021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744703 RMS(Int)= 0.00002854 Iteration 2 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10746 0.00017 0.00000 -0.00648 -0.00648 4.10098 R2 2.66502 -0.00034 0.00000 -0.00071 -0.00071 2.66431 R3 2.06450 -0.00004 0.00000 0.00032 0.00032 2.06481 R4 2.81231 -0.00016 0.00000 0.00015 0.00015 2.81246 R5 2.81511 0.00000 0.00000 0.00032 0.00032 2.81543 R6 2.08319 -0.00009 0.00000 -0.00027 -0.00027 2.08292 R7 2.63471 -0.00031 0.00000 0.00033 0.00033 2.63503 R8 4.09949 0.00014 0.00000 0.00053 0.00053 4.10002 R9 2.81552 -0.00008 0.00000 -0.00031 -0.00031 2.81522 R10 2.08317 -0.00007 0.00000 -0.00011 -0.00011 2.08306 R11 2.63518 -0.00033 0.00000 -0.00023 -0.00023 2.63495 R12 2.06475 -0.00005 0.00000 0.00003 0.00003 2.06478 R13 2.81308 -0.00015 0.00000 -0.00074 -0.00074 2.81234 R14 2.12807 0.00000 0.00000 0.00018 0.00018 2.12825 R15 2.12428 -0.00004 0.00000 -0.00035 -0.00035 2.12393 R16 2.87641 -0.00002 0.00000 -0.00014 -0.00014 2.87627 R17 2.12819 -0.00002 0.00000 -0.00018 -0.00018 2.12800 R18 2.12410 -0.00003 0.00000 0.00004 0.00004 2.12414 R19 2.64001 -0.00014 0.00000 -0.00078 -0.00078 2.63923 R20 2.07774 -0.00002 0.00000 -0.00001 -0.00001 2.07773 R21 2.07781 -0.00004 0.00000 -0.00011 -0.00011 2.07771 R22 2.30652 -0.00003 0.00000 -0.00004 -0.00004 2.30648 R23 2.66332 0.00006 0.00000 0.00048 0.00048 2.66380 R24 2.30657 -0.00006 0.00000 -0.00014 -0.00014 2.30643 R25 2.66370 0.00005 0.00000 0.00030 0.00030 2.66399 A1 1.87471 -0.00005 0.00000 0.00025 0.00023 1.87494 A2 1.56305 0.00000 0.00000 0.00179 0.00180 1.56485 A3 1.73540 0.00004 0.00000 0.00484 0.00485 1.74025 A4 2.19982 -0.00002 0.00000 -0.00150 -0.00150 2.19833 A5 1.86720 0.00011 0.00000 0.00030 0.00029 1.86749 A6 2.10277 -0.00009 0.00000 -0.00223 -0.00224 2.10053 A7 1.73963 0.00014 0.00000 0.00325 0.00325 1.74287 A8 1.70282 -0.00001 0.00000 0.00033 0.00033 1.70315 A9 1.61765 -0.00011 0.00000 0.00099 0.00099 1.61864 A10 2.02191 0.00003 0.00000 0.00030 0.00030 2.02221 A11 2.09052 -0.00003 0.00000 -0.00243 -0.00244 2.08808 A12 2.10268 0.00000 0.00000 0.00034 0.00034 2.10302 A13 1.74286 0.00010 0.00000 -0.00129 -0.00130 1.74156 A14 1.70266 0.00000 0.00000 0.00018 0.00018 1.70284 A15 1.62068 -0.00013 0.00000 -0.00281 -0.00281 1.61787 A16 2.02217 0.00000 0.00000 -0.00055 -0.00054 2.02163 A17 2.08835 0.00000 0.00000 0.00141 0.00140 2.08975 A18 2.10217 0.00001 0.00000 0.00073 0.00073 2.10289 A19 1.87514 0.00006 0.00000 0.00048 0.00047 1.87561 A20 2.19906 0.00000 0.00000 -0.00013 -0.00013 2.19892 A21 1.86690 0.00004 0.00000 0.00037 0.00037 1.86726 A22 1.56609 -0.00010 0.00000 -0.00350 -0.00349 1.56260 A23 1.73732 0.00006 0.00000 0.00108 0.00109 1.73840 A24 2.10100 -0.00004 0.00000 0.00098 0.00098 2.10198 A25 1.87394 -0.00001 0.00000 -0.00169 -0.00168 1.87226 A26 1.92347 0.00007 0.00000 0.00138 0.00139 1.92486 A27 1.98131 -0.00006 0.00000 0.00030 0.00027 1.98158 A28 1.85469 -0.00002 0.00000 0.00012 0.00012 1.85481 A29 1.90517 0.00004 0.00000 0.00006 0.00007 1.90524 A30 1.92030 -0.00001 0.00000 -0.00023 -0.00022 1.92008 A31 1.98100 -0.00001 0.00000 -0.00009 -0.00012 1.98087 A32 1.87249 -0.00002 0.00000 0.00122 0.00123 1.87372 A33 1.92458 0.00003 0.00000 -0.00118 -0.00117 1.92342 A34 1.90542 0.00000 0.00000 -0.00025 -0.00024 1.90518 A35 1.92008 0.00000 0.00000 0.00032 0.00033 1.92040 A36 1.85534 -0.00001 0.00000 0.00002 0.00001 1.85536 A37 2.06126 0.00003 0.00000 0.00042 0.00041 2.06168 A38 2.10821 -0.00004 0.00000 -0.00066 -0.00066 2.10756 A39 2.10098 0.00001 0.00000 0.00023 0.00023 2.10121 A40 2.06143 0.00006 0.00000 0.00000 0.00000 2.06143 A41 2.10790 -0.00004 0.00000 -0.00009 -0.00009 2.10781 A42 2.10113 -0.00002 0.00000 0.00028 0.00028 2.10141 A43 2.35323 0.00000 0.00000 0.00033 0.00033 2.35356 A44 1.90351 -0.00002 0.00000 -0.00025 -0.00025 1.90326 A45 2.02644 0.00002 0.00000 -0.00008 -0.00008 2.02636 A46 2.35358 0.00000 0.00000 0.00020 0.00020 2.35377 A47 1.90355 -0.00006 0.00000 -0.00052 -0.00052 1.90303 A48 2.02606 0.00006 0.00000 0.00032 0.00032 2.02638 A49 1.88345 -0.00007 0.00000 0.00016 0.00015 1.88360 D1 -1.06836 0.00002 0.00000 -0.00515 -0.00514 -1.07350 D2 -3.12705 -0.00004 0.00000 -0.00633 -0.00633 -3.13338 D3 1.04036 -0.00002 0.00000 -0.00691 -0.00691 1.03345 D4 2.98266 0.00005 0.00000 -0.00430 -0.00429 2.97836 D5 0.92396 -0.00001 0.00000 -0.00549 -0.00548 0.91847 D6 -1.19181 0.00002 0.00000 -0.00606 -0.00606 -1.19787 D7 0.87328 0.00014 0.00000 -0.00281 -0.00281 0.87048 D8 -1.18541 0.00008 0.00000 -0.00400 -0.00400 -1.18941 D9 2.98200 0.00010 0.00000 -0.00457 -0.00457 2.97743 D10 -0.00489 0.00000 0.00000 0.00818 0.00819 0.00329 D11 -1.79965 0.00009 0.00000 0.01250 0.01251 -1.78714 D12 1.84705 0.00011 0.00000 0.00975 0.00976 1.85681 D13 1.78584 -0.00005 0.00000 0.01004 0.01004 1.79588 D14 -0.00891 0.00004 0.00000 0.01436 0.01436 0.00545 D15 -2.64540 0.00006 0.00000 0.01161 0.01161 -2.63379 D16 -1.85464 -0.00007 0.00000 0.00252 0.00252 -1.85212 D17 2.63379 0.00002 0.00000 0.00684 0.00684 2.64064 D18 -0.00269 0.00004 0.00000 0.00409 0.00409 0.00140 D19 1.20918 0.00001 0.00000 -0.00531 -0.00531 1.20387 D20 -1.93480 -0.00003 0.00000 -0.00668 -0.00667 -1.94148 D21 -3.12644 0.00001 0.00000 -0.00305 -0.00305 -3.12950 D22 0.01276 -0.00004 0.00000 -0.00442 -0.00442 0.00834 D23 -0.45039 0.00000 0.00000 -0.00987 -0.00987 -0.46026 D24 2.68881 -0.00004 0.00000 -0.01124 -0.01123 2.67758 D25 -3.01942 -0.00005 0.00000 -0.00979 -0.00980 -3.02922 D26 -1.00650 -0.00005 0.00000 -0.00987 -0.00987 -1.01637 D27 1.15645 -0.00006 0.00000 -0.00888 -0.00889 1.14756 D28 -1.21556 0.00001 0.00000 -0.00757 -0.00758 -1.22314 D29 0.79735 0.00001 0.00000 -0.00765 -0.00765 0.78970 D30 2.96030 0.00001 0.00000 -0.00667 -0.00667 2.95363 D31 1.54010 0.00000 0.00000 -0.01229 -0.01229 1.52781 D32 -2.73017 0.00000 0.00000 -0.01237 -0.01236 -2.74253 D33 -0.56722 0.00000 0.00000 -0.01138 -0.01138 -0.57860 D34 -1.19514 -0.00007 0.00000 -0.00189 -0.00188 -1.19702 D35 1.77637 -0.00005 0.00000 -0.00063 -0.00063 1.77574 D36 0.59812 0.00002 0.00000 0.00206 0.00205 0.60018 D37 -2.71355 0.00003 0.00000 0.00332 0.00331 -2.71025 D38 -2.94743 0.00001 0.00000 -0.00293 -0.00293 -2.95036 D39 0.02408 0.00003 0.00000 -0.00167 -0.00167 0.02241 D40 1.07578 -0.00002 0.00000 -0.00642 -0.00643 1.06935 D41 -2.97476 -0.00005 0.00000 -0.00783 -0.00784 -2.98259 D42 -0.86643 -0.00010 0.00000 -0.00741 -0.00741 -0.87384 D43 3.13549 0.00001 0.00000 -0.00726 -0.00726 3.12822 D44 -0.91505 -0.00002 0.00000 -0.00867 -0.00867 -0.92372 D45 1.19328 -0.00008 0.00000 -0.00824 -0.00824 1.18504 D46 -1.03191 0.00000 0.00000 -0.00702 -0.00702 -1.03893 D47 1.20074 -0.00003 0.00000 -0.00842 -0.00842 1.19232 D48 -2.97412 -0.00009 0.00000 -0.00800 -0.00800 -2.98211 D49 -1.14841 0.00006 0.00000 -0.00696 -0.00696 -1.15537 D50 3.02833 0.00007 0.00000 -0.00743 -0.00743 3.02091 D51 1.01487 0.00007 0.00000 -0.00752 -0.00752 1.00736 D52 -2.95390 0.00000 0.00000 -0.00631 -0.00631 -2.96021 D53 1.22285 0.00001 0.00000 -0.00678 -0.00678 1.21607 D54 -0.79061 0.00002 0.00000 -0.00687 -0.00687 -0.79748 D55 0.58021 -0.00003 0.00000 -0.01069 -0.01069 0.56952 D56 -1.52623 -0.00002 0.00000 -0.01116 -0.01116 -1.53739 D57 2.74350 -0.00002 0.00000 -0.01125 -0.01125 2.73225 D58 1.19756 0.00004 0.00000 -0.00171 -0.00172 1.19584 D59 -1.77391 0.00002 0.00000 -0.00164 -0.00164 -1.77556 D60 -0.60088 0.00000 0.00000 0.00121 0.00122 -0.59966 D61 2.71083 -0.00002 0.00000 0.00129 0.00130 2.71212 D62 2.95142 -0.00004 0.00000 -0.00309 -0.00309 2.94833 D63 -0.02005 -0.00006 0.00000 -0.00302 -0.00302 -0.02307 D64 3.13048 -0.00004 0.00000 -0.00258 -0.00258 3.12790 D65 -0.00821 -0.00003 0.00000 -0.00250 -0.00250 -0.01071 D66 -1.20401 0.00006 0.00000 -0.00152 -0.00153 -1.20554 D67 1.94049 0.00007 0.00000 -0.00144 -0.00145 1.93904 D68 0.45992 -0.00003 0.00000 -0.00478 -0.00477 0.45514 D69 -2.67877 -0.00002 0.00000 -0.00469 -0.00469 -2.68346 D70 -0.00858 0.00003 0.00000 0.01485 0.01485 0.00627 D71 2.07919 0.00001 0.00000 0.01616 0.01616 2.09535 D72 -2.17432 0.00000 0.00000 0.01622 0.01622 -2.15810 D73 -2.09822 0.00005 0.00000 0.01676 0.01676 -2.08146 D74 -0.01045 0.00003 0.00000 0.01807 0.01807 0.00762 D75 2.01923 0.00002 0.00000 0.01813 0.01813 2.03736 D76 2.15610 0.00007 0.00000 0.01671 0.01670 2.17280 D77 -2.03932 0.00005 0.00000 0.01802 0.01801 -2.02131 D78 -0.00964 0.00004 0.00000 0.01807 0.01807 0.00843 D79 -0.00101 0.00000 0.00000 0.00259 0.00259 0.00158 D80 -2.97321 -0.00002 0.00000 0.00138 0.00138 -2.97183 D81 2.97119 0.00001 0.00000 0.00243 0.00243 2.97362 D82 -0.00100 0.00000 0.00000 0.00121 0.00121 0.00021 D83 0.01620 0.00000 0.00000 -0.00027 -0.00028 0.01592 D84 -3.12310 0.00001 0.00000 -0.00021 -0.00021 -3.12331 D85 -0.01789 0.00003 0.00000 0.00284 0.00284 -0.01504 D86 3.12182 -0.00001 0.00000 0.00176 0.00177 3.12359 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.035356 0.001800 NO RMS Displacement 0.007448 0.001200 NO Predicted change in Energy=-6.579087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266771 0.704884 -1.076857 2 6 0 1.401763 1.355894 0.148590 3 6 0 1.400035 -1.355053 0.151814 4 6 0 -0.265181 -0.705007 -1.077750 5 1 0 0.086131 1.347342 -1.887162 6 1 0 0.093418 -1.346157 -1.886566 7 6 0 1.004459 0.762907 1.456336 8 1 0 1.739024 1.130159 2.226992 9 1 0 -0.002306 1.151384 1.770575 10 6 0 0.998839 -0.759139 1.456912 11 1 0 1.724707 -1.131097 2.233342 12 1 0 -0.013362 -1.140307 1.762921 13 1 0 1.240198 -2.440973 0.050273 14 1 0 1.243336 2.441755 0.045036 15 6 0 2.333531 -0.699388 -0.650008 16 6 0 2.333846 0.697232 -0.652493 17 6 0 -1.396309 -1.141603 -0.214756 18 6 0 -1.397641 1.138173 -0.211754 19 8 0 -1.858252 2.216400 0.127226 20 8 0 -1.855825 -2.221294 0.121130 21 8 0 -2.048233 -0.002834 0.300257 22 1 0 2.938728 -1.257043 -1.379135 23 1 0 2.939066 1.252194 -1.383637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170147 0.000000 3 C 2.920824 2.710949 0.000000 4 C 1.409892 2.920603 2.169638 0.000000 5 H 1.092651 2.423891 3.631350 2.233988 0.000000 6 H 2.234309 3.626942 2.421223 1.092635 2.693509 7 C 2.834865 1.489860 2.518732 3.191919 3.516229 8 H 3.888378 2.117653 3.255389 4.278550 4.439086 9 H 2.894334 2.155010 3.296843 3.410021 3.664050 10 C 3.188278 2.519408 1.489749 2.832876 4.056245 11 H 4.277174 3.261227 2.118567 3.886455 5.079974 12 H 3.396069 3.292364 2.153943 2.884841 4.418303 13 H 3.665760 3.801574 1.102307 2.559722 4.408725 14 H 2.560427 1.102233 3.801540 3.665840 2.504047 15 C 2.985925 2.393770 1.394357 2.633685 3.281838 16 C 2.635024 1.394400 2.393906 2.983632 2.645614 17 C 2.329933 3.768118 2.828335 1.488229 3.345058 18 C 1.488290 2.830885 3.765016 2.330177 2.247737 19 O 2.503459 3.371738 4.834492 3.538991 2.931492 20 O 3.538754 4.838275 3.369264 2.503315 4.532062 21 O 2.360279 3.711013 3.706897 2.360345 3.341151 22 H 3.770378 3.394649 2.172783 3.265058 3.895923 23 H 3.266658 2.172965 3.394696 3.767147 2.898591 6 7 8 9 10 6 H 0.000000 7 C 4.056247 0.000000 8 H 5.075581 1.126219 0.000000 9 H 4.429622 1.123938 1.800276 0.000000 10 C 3.513292 1.522056 2.170333 2.179627 0.000000 11 H 4.436326 2.170195 2.261310 2.899387 1.126091 12 H 3.656847 2.179949 2.905380 2.291730 1.124047 13 H 2.503012 3.506770 4.211878 4.172323 2.205777 14 H 4.404733 2.206210 2.593631 2.488808 3.506978 15 C 2.639222 2.888152 3.460897 3.839364 2.494812 16 C 3.273819 2.493741 2.971982 3.396339 2.890130 17 C 2.248572 3.490472 4.577482 3.338049 2.945757 18 C 3.346662 2.948463 3.973186 2.424203 3.482435 19 O 4.533893 3.474808 4.304570 2.698034 4.334151 20 O 2.931937 4.343898 5.346946 4.187022 3.474380 21 O 3.342661 3.352880 4.397646 2.771258 3.345818 22 H 2.891577 3.982648 4.488003 4.936686 3.471921 23 H 3.886140 3.470958 3.806788 4.314033 3.984804 11 12 13 14 15 11 H 0.000000 12 H 1.800628 0.000000 13 H 2.591585 2.489238 0.000000 14 H 4.217306 4.166724 4.882732 0.000000 15 C 2.978380 3.394782 2.172301 3.396820 0.000000 16 C 3.470141 3.836686 3.396804 2.172353 1.396622 17 C 3.966615 2.413245 2.951232 4.458214 3.781099 18 C 4.569150 3.317686 4.453890 2.956354 4.182145 19 O 5.336576 4.164925 5.594411 3.110850 5.164974 20 O 4.297694 2.694194 3.104615 5.599519 4.523445 21 O 4.386897 2.752078 4.101316 4.107990 4.537406 22 H 3.813095 4.312885 2.515930 4.310884 1.099485 23 H 4.498586 4.933733 4.310654 2.516279 2.171072 16 17 18 19 20 16 C 0.000000 17 C 4.181744 0.000000 18 C 3.783210 2.279778 0.000000 19 O 4.526535 3.406835 1.220509 0.000000 20 O 5.164265 1.220536 3.406869 4.437698 0.000000 21 O 4.538771 1.409624 1.409724 2.234061 2.233981 22 H 2.170962 4.490173 5.089590 6.111050 5.115497 23 H 1.099475 5.088420 4.493699 5.121196 6.109044 21 22 23 21 O 0.000000 22 H 5.409545 0.000000 23 H 5.411446 2.509241 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291702 0.704322 -1.099294 2 6 0 1.374299 1.354326 0.130127 3 6 0 1.367774 -1.356605 0.137612 4 6 0 -0.292599 -0.705570 -1.097963 5 1 0 0.064761 1.344876 -1.909547 6 1 0 0.067289 -1.348627 -1.904689 7 6 0 0.972032 0.764106 1.437606 8 1 0 1.704931 1.131280 2.209883 9 1 0 -0.034983 1.154851 1.748212 10 6 0 0.963722 -0.757925 1.440561 11 1 0 1.686601 -1.129934 2.219749 12 1 0 -0.050063 -1.136826 1.744132 13 1 0 1.206324 -2.442401 0.037301 14 1 0 1.218102 2.440300 0.024389 15 6 0 2.304826 -0.703852 -0.662438 16 6 0 2.307614 0.692759 -0.667120 17 6 0 -1.427078 -1.138809 -0.237680 18 6 0 -1.424392 1.140967 -0.238270 19 8 0 -1.884112 2.220538 0.097629 20 8 0 -1.889504 -2.217157 0.098525 21 8 0 -2.078530 0.001918 0.273583 22 1 0 2.911219 -1.263723 -1.388867 23 1 0 2.916002 1.245499 -1.397317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201097 0.8803946 0.6751262 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 470.5260566907 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002201 -0.000521 0.001863 Ang= 0.34 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) = -0.504172095370E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078088 0.000428473 0.000005222 2 6 -0.000161876 -0.000050816 0.000077416 3 6 -0.000077458 -0.000100243 0.000090800 4 6 -0.000015053 -0.000375965 0.000031531 5 1 0.000085369 0.000010596 0.000055712 6 1 -0.000155448 0.000028126 -0.000062375 7 6 -0.000030696 0.000090857 0.000055530 8 1 -0.000005556 -0.000020737 0.000014330 9 1 -0.000076789 0.000027028 -0.000131979 10 6 0.000006817 0.000063633 -0.000094885 11 1 0.000008183 -0.000016919 -0.000003578 12 1 0.000029853 0.000006070 0.000088138 13 1 0.000034394 0.000011903 -0.000013083 14 1 -0.000027321 -0.000017863 -0.000021343 15 6 0.000069950 -0.000023178 -0.000093839 16 6 0.000086245 0.000052366 -0.000046728 17 6 0.000008884 0.000021680 -0.000019355 18 6 0.000018295 -0.000155412 0.000007742 19 8 0.000030089 -0.000021959 0.000021831 20 8 0.000005216 0.000004818 -0.000000528 21 8 0.000040493 0.000049397 0.000033349 22 1 0.000033991 -0.000012264 0.000007959 23 1 0.000014331 0.000000409 -0.000001868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428473 RMS 0.000089575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244005 RMS 0.000048099 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. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05931 0.00127 0.00398 0.00834 0.00894 Eigenvalues --- 0.01154 0.01297 0.01395 0.01967 0.02273 Eigenvalues --- 0.02526 0.02618 0.02864 0.03259 0.03641 Eigenvalues --- 0.03700 0.03803 0.04114 0.04308 0.04439 Eigenvalues --- 0.04465 0.04759 0.04930 0.05330 0.06615 Eigenvalues --- 0.06895 0.07339 0.07806 0.08154 0.08352 Eigenvalues --- 0.08885 0.09466 0.09784 0.10415 0.12250 Eigenvalues --- 0.13516 0.15126 0.16922 0.18338 0.28648 Eigenvalues --- 0.31090 0.32292 0.32367 0.33459 0.36486 Eigenvalues --- 0.38452 0.39402 0.39797 0.40531 0.41389 Eigenvalues --- 0.41399 0.41990 0.42869 0.43498 0.44000 Eigenvalues --- 0.46540 0.47927 0.48973 0.54475 0.60969 Eigenvalues --- 0.72923 1.19458 1.20696 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D61 1 -0.56653 -0.54883 -0.14122 0.13837 -0.13763 D37 D69 D24 D60 D36 1 0.13495 0.12733 -0.12430 -0.12331 0.12132 RFO step: Lambda0=1.835135633D-07 Lambda=-5.51759067D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288262 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10098 -0.00020 0.00000 -0.00030 -0.00030 4.10069 R2 2.66431 0.00024 0.00000 0.00039 0.00039 2.66470 R3 2.06481 -0.00001 0.00000 -0.00011 -0.00011 2.06470 R4 2.81246 -0.00006 0.00000 -0.00004 -0.00004 2.81242 R5 2.81543 -0.00010 0.00000 -0.00013 -0.00013 2.81530 R6 2.08292 -0.00001 0.00000 0.00006 0.00006 2.08298 R7 2.63503 0.00014 0.00000 -0.00002 -0.00002 2.63501 R8 4.10002 0.00005 0.00000 0.00210 0.00210 4.10213 R9 2.81522 0.00005 0.00000 0.00002 0.00003 2.81524 R10 2.08306 -0.00002 0.00000 -0.00011 -0.00011 2.08295 R11 2.63495 0.00015 0.00000 -0.00001 -0.00001 2.63494 R12 2.06478 -0.00002 0.00000 -0.00013 -0.00013 2.06465 R13 2.81234 -0.00005 0.00000 -0.00008 -0.00008 2.81227 R14 2.12825 0.00000 0.00000 -0.00012 -0.00012 2.12813 R15 2.12393 0.00004 0.00000 0.00016 0.00016 2.12410 R16 2.87627 0.00001 0.00000 0.00006 0.00006 2.87633 R17 2.12800 0.00001 0.00000 0.00015 0.00015 2.12815 R18 2.12414 0.00000 0.00000 -0.00006 -0.00006 2.12408 R19 2.63923 0.00012 0.00000 0.00026 0.00026 2.63949 R20 2.07773 0.00002 0.00000 0.00001 0.00001 2.07774 R21 2.07771 0.00001 0.00000 0.00002 0.00002 2.07772 R22 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R23 2.66380 0.00001 0.00000 0.00001 0.00001 2.66381 R24 2.30643 -0.00002 0.00000 0.00004 0.00004 2.30647 R25 2.66399 -0.00003 0.00000 -0.00024 -0.00024 2.66376 A1 1.87494 0.00008 0.00000 0.00048 0.00047 1.87541 A2 1.56485 -0.00004 0.00000 -0.00043 -0.00043 1.56442 A3 1.74025 -0.00006 0.00000 -0.00205 -0.00205 1.73820 A4 2.19833 0.00002 0.00000 0.00038 0.00038 2.19871 A5 1.86749 -0.00008 0.00000 -0.00031 -0.00031 1.86718 A6 2.10053 0.00007 0.00000 0.00093 0.00093 2.10145 A7 1.74287 -0.00006 0.00000 -0.00104 -0.00104 1.74183 A8 1.70315 -0.00002 0.00000 -0.00040 -0.00040 1.70275 A9 1.61864 0.00006 0.00000 0.00023 0.00023 1.61888 A10 2.02221 -0.00002 0.00000 -0.00015 -0.00015 2.02206 A11 2.08808 0.00003 0.00000 0.00090 0.00090 2.08898 A12 2.10302 0.00000 0.00000 -0.00028 -0.00028 2.10274 A13 1.74156 -0.00009 0.00000 0.00018 0.00018 1.74174 A14 1.70284 0.00001 0.00000 -0.00025 -0.00025 1.70259 A15 1.61787 0.00007 0.00000 0.00056 0.00056 1.61843 A16 2.02163 0.00003 0.00000 0.00047 0.00048 2.02210 A17 2.08975 -0.00003 0.00000 -0.00064 -0.00064 2.08910 A18 2.10289 0.00000 0.00000 -0.00004 -0.00004 2.10286 A19 1.87561 -0.00010 0.00000 -0.00070 -0.00070 1.87491 A20 2.19892 -0.00001 0.00000 -0.00002 -0.00002 2.19890 A21 1.86726 0.00001 0.00000 0.00006 0.00006 1.86732 A22 1.56260 0.00011 0.00000 0.00151 0.00151 1.56411 A23 1.73840 -0.00001 0.00000 -0.00046 -0.00046 1.73794 A24 2.10198 0.00000 0.00000 -0.00031 -0.00031 2.10167 A25 1.87226 0.00000 0.00000 0.00073 0.00073 1.87299 A26 1.92486 -0.00006 0.00000 -0.00079 -0.00079 1.92408 A27 1.98158 0.00002 0.00000 -0.00040 -0.00041 1.98118 A28 1.85481 0.00004 0.00000 0.00036 0.00036 1.85518 A29 1.90524 -0.00003 0.00000 -0.00008 -0.00008 1.90516 A30 1.92008 0.00004 0.00000 0.00024 0.00024 1.92032 A31 1.98087 0.00004 0.00000 0.00043 0.00043 1.98130 A32 1.87372 0.00000 0.00000 -0.00070 -0.00070 1.87302 A33 1.92342 0.00000 0.00000 0.00077 0.00077 1.92418 A34 1.90518 -0.00001 0.00000 -0.00005 -0.00005 1.90513 A35 1.92040 -0.00002 0.00000 -0.00011 -0.00011 1.92029 A36 1.85536 -0.00002 0.00000 -0.00041 -0.00041 1.85494 A37 2.06168 -0.00003 0.00000 -0.00015 -0.00016 2.06152 A38 2.10756 0.00002 0.00000 0.00023 0.00023 2.10778 A39 2.10121 0.00002 0.00000 0.00010 0.00010 2.10131 A40 2.06143 -0.00001 0.00000 0.00007 0.00007 2.06150 A41 2.10781 0.00001 0.00000 0.00004 0.00004 2.10785 A42 2.10141 0.00000 0.00000 -0.00015 -0.00015 2.10126 A43 2.35356 0.00001 0.00000 0.00003 0.00003 2.35359 A44 1.90326 -0.00002 0.00000 0.00003 0.00003 1.90329 A45 2.02636 0.00001 0.00000 -0.00006 -0.00006 2.02630 A46 2.35377 -0.00002 0.00000 -0.00026 -0.00026 2.35351 A47 1.90303 0.00005 0.00000 0.00030 0.00030 1.90332 A48 2.02638 -0.00003 0.00000 -0.00003 -0.00003 2.02635 A49 1.88360 0.00003 0.00000 -0.00008 -0.00008 1.88352 D1 -1.07350 -0.00002 0.00000 0.00127 0.00127 -1.07223 D2 -3.13338 0.00002 0.00000 0.00178 0.00178 -3.13160 D3 1.03345 0.00002 0.00000 0.00208 0.00208 1.03554 D4 2.97836 -0.00004 0.00000 0.00092 0.00092 2.97928 D5 0.91847 0.00000 0.00000 0.00143 0.00143 0.91991 D6 -1.19787 -0.00001 0.00000 0.00173 0.00173 -1.19614 D7 0.87048 -0.00010 0.00000 0.00025 0.00025 0.87073 D8 -1.18941 -0.00006 0.00000 0.00077 0.00077 -1.18864 D9 2.97743 -0.00006 0.00000 0.00107 0.00107 2.97849 D10 0.00329 -0.00002 0.00000 -0.00266 -0.00266 0.00064 D11 -1.78714 -0.00008 0.00000 -0.00408 -0.00408 -1.79122 D12 1.85681 -0.00007 0.00000 -0.00344 -0.00344 1.85337 D13 1.79588 0.00001 0.00000 -0.00266 -0.00266 1.79322 D14 0.00545 -0.00005 0.00000 -0.00409 -0.00408 0.00136 D15 -2.63379 -0.00004 0.00000 -0.00344 -0.00344 -2.63723 D16 -1.85212 0.00005 0.00000 -0.00042 -0.00042 -1.85254 D17 2.64064 -0.00001 0.00000 -0.00184 -0.00184 2.63879 D18 0.00140 0.00000 0.00000 -0.00120 -0.00120 0.00020 D19 1.20387 -0.00005 0.00000 0.00079 0.00079 1.20466 D20 -1.94148 -0.00003 0.00000 0.00172 0.00172 -1.93975 D21 -3.12950 -0.00001 0.00000 0.00040 0.00040 -3.12910 D22 0.00834 0.00001 0.00000 0.00134 0.00133 0.00968 D23 -0.46026 0.00001 0.00000 0.00233 0.00233 -0.45794 D24 2.67758 0.00003 0.00000 0.00326 0.00326 2.68084 D25 -3.02922 0.00003 0.00000 0.00432 0.00432 -3.02490 D26 -1.01637 0.00005 0.00000 0.00475 0.00475 -1.01162 D27 1.14756 0.00006 0.00000 0.00416 0.00416 1.15172 D28 -1.22314 -0.00003 0.00000 0.00325 0.00325 -1.21989 D29 0.78970 -0.00001 0.00000 0.00368 0.00368 0.79338 D30 2.95363 0.00000 0.00000 0.00309 0.00309 2.95673 D31 1.52781 -0.00001 0.00000 0.00444 0.00444 1.53225 D32 -2.74253 0.00000 0.00000 0.00486 0.00487 -2.73767 D33 -0.57860 0.00002 0.00000 0.00428 0.00428 -0.57432 D34 -1.19702 0.00002 0.00000 0.00069 0.00069 -1.19633 D35 1.77574 0.00002 0.00000 0.00043 0.00043 1.77617 D36 0.60018 -0.00001 0.00000 -0.00022 -0.00022 0.59996 D37 -2.71025 -0.00001 0.00000 -0.00048 -0.00048 -2.71073 D38 -2.95036 0.00001 0.00000 0.00107 0.00107 -2.94929 D39 0.02241 0.00001 0.00000 0.00080 0.00080 0.02321 D40 1.06935 -0.00001 0.00000 0.00174 0.00174 1.07109 D41 -2.98259 0.00000 0.00000 0.00215 0.00215 -2.98045 D42 -0.87384 0.00002 0.00000 0.00208 0.00208 -0.87176 D43 3.12822 0.00000 0.00000 0.00222 0.00222 3.13044 D44 -0.92372 0.00001 0.00000 0.00262 0.00262 -0.92110 D45 1.18504 0.00003 0.00000 0.00255 0.00255 1.18759 D46 -1.03893 0.00002 0.00000 0.00225 0.00225 -1.03668 D47 1.19232 0.00003 0.00000 0.00265 0.00265 1.19497 D48 -2.98211 0.00004 0.00000 0.00258 0.00258 -2.97953 D49 -1.15537 -0.00002 0.00000 0.00342 0.00342 -1.15195 D50 3.02091 -0.00003 0.00000 0.00370 0.00370 3.02461 D51 1.00736 -0.00001 0.00000 0.00418 0.00418 1.01153 D52 -2.96021 0.00001 0.00000 0.00347 0.00347 -2.95674 D53 1.21607 -0.00001 0.00000 0.00375 0.00375 1.21982 D54 -0.79748 0.00001 0.00000 0.00423 0.00423 -0.79325 D55 0.56952 0.00001 0.00000 0.00402 0.00402 0.57354 D56 -1.53739 -0.00001 0.00000 0.00430 0.00430 -1.53309 D57 2.73225 0.00001 0.00000 0.00478 0.00478 2.73703 D58 1.19584 -0.00003 0.00000 0.00051 0.00051 1.19635 D59 -1.77556 -0.00005 0.00000 -0.00065 -0.00065 -1.77621 D60 -0.59966 0.00004 0.00000 0.00008 0.00008 -0.59958 D61 2.71212 0.00002 0.00000 -0.00108 -0.00108 2.71105 D62 2.94833 0.00003 0.00000 0.00056 0.00056 2.94888 D63 -0.02307 0.00001 0.00000 -0.00061 -0.00061 -0.02368 D64 3.12790 0.00003 0.00000 0.00068 0.00068 3.12857 D65 -0.01071 0.00000 0.00000 0.00069 0.00069 -0.01001 D66 -1.20554 -0.00008 0.00000 -0.00025 -0.00025 -1.20579 D67 1.93904 -0.00011 0.00000 -0.00023 -0.00023 1.93881 D68 0.45514 0.00004 0.00000 0.00119 0.00119 0.45633 D69 -2.68346 0.00001 0.00000 0.00120 0.00120 -2.68226 D70 0.00627 -0.00002 0.00000 -0.00580 -0.00580 0.00047 D71 2.09535 0.00000 0.00000 -0.00644 -0.00644 2.08891 D72 -2.15810 -0.00004 0.00000 -0.00704 -0.00703 -2.16513 D73 -2.08146 -0.00002 0.00000 -0.00641 -0.00641 -2.08787 D74 0.00762 0.00000 0.00000 -0.00705 -0.00705 0.00057 D75 2.03736 -0.00004 0.00000 -0.00765 -0.00764 2.02972 D76 2.17280 -0.00007 0.00000 -0.00694 -0.00694 2.16586 D77 -2.02131 -0.00005 0.00000 -0.00758 -0.00759 -2.02889 D78 0.00843 -0.00009 0.00000 -0.00818 -0.00818 0.00026 D79 0.00158 0.00000 0.00000 -0.00166 -0.00166 -0.00008 D80 -2.97183 0.00000 0.00000 -0.00141 -0.00141 -2.97324 D81 2.97362 0.00002 0.00000 -0.00048 -0.00048 2.97313 D82 0.00021 0.00001 0.00000 -0.00024 -0.00024 -0.00003 D83 0.01592 0.00001 0.00000 0.00015 0.00014 0.01607 D84 -3.12331 -0.00002 0.00000 0.00016 0.00016 -3.12315 D85 -0.01504 -0.00001 0.00000 -0.00090 -0.00090 -0.01594 D86 3.12359 0.00000 0.00000 -0.00016 -0.00016 3.12343 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.014830 0.001800 NO RMS Displacement 0.002883 0.001200 NO Predicted change in Energy=-2.667056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266158 0.704748 -1.078095 2 6 0 1.401140 1.355274 0.149010 3 6 0 1.400614 -1.355696 0.150813 4 6 0 -0.266465 -0.705352 -1.078034 5 1 0 0.088645 1.346483 -1.888063 6 1 0 0.089101 -1.347470 -1.887327 7 6 0 1.001069 0.761808 1.455615 8 1 0 1.731176 1.131513 2.229240 9 1 0 -0.008423 1.147319 1.765025 10 6 0 1.000446 -0.760279 1.456468 11 1 0 1.729821 -1.129683 2.230940 12 1 0 -0.009446 -1.144583 1.766052 13 1 0 1.241021 -2.441528 0.048548 14 1 0 1.242400 2.441128 0.045504 15 6 0 2.333911 -0.699322 -0.650650 16 6 0 2.334231 0.697436 -0.651556 17 6 0 -1.396387 -1.139911 -0.212504 18 6 0 -1.395825 1.139700 -0.212294 19 8 0 -1.854964 2.218764 0.126092 20 8 0 -1.856294 -2.218778 0.125487 21 8 0 -2.046382 0.000024 0.302378 22 1 0 2.939677 -1.256254 -1.379864 23 1 0 2.940290 1.253087 -1.381495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.169990 0.000000 3 C 2.921262 2.710971 0.000000 4 C 1.410100 2.921083 2.170752 0.000000 5 H 1.092593 2.423301 3.630434 2.234341 0.000000 6 H 2.234427 3.629455 2.423664 1.092565 2.693953 7 C 2.833515 1.489791 2.519121 3.190389 3.514903 8 H 3.887150 2.118101 3.258119 4.278166 4.438052 9 H 2.888880 2.154442 3.294867 3.403228 3.659800 10 C 3.189764 2.519041 1.489762 2.834039 4.056565 11 H 4.277707 3.258447 2.118109 3.887740 5.078488 12 H 3.402219 3.294521 2.154492 2.889257 4.423527 13 H 3.666055 3.801505 1.102252 2.560470 4.407659 14 H 2.559930 1.102266 3.801578 3.665972 2.503613 15 C 2.985713 2.393926 1.394351 2.635270 3.279898 16 C 2.635150 1.394387 2.393907 2.985519 2.644403 17 C 2.330113 3.766006 2.828741 1.488189 3.345889 18 C 1.488267 2.828432 3.765490 2.330059 2.248246 19 O 2.503321 3.368732 4.834891 3.538885 2.931775 20 O 3.538946 4.835833 3.369421 2.503292 4.533018 21 O 2.360410 3.707510 3.707119 2.360338 3.342053 22 H 3.770142 3.394795 2.172919 3.267100 3.893699 23 H 3.267115 2.172986 3.394748 3.769728 2.897795 6 7 8 9 10 6 H 0.000000 7 C 4.056600 0.000000 8 H 5.078178 1.126158 0.000000 9 H 4.424156 1.124023 1.800541 0.000000 10 C 3.515154 1.522088 2.170258 2.179897 0.000000 11 H 4.438413 2.170241 2.261197 2.902293 1.126168 12 H 3.660335 2.179872 2.902571 2.291902 1.124017 13 H 2.504295 3.506961 4.214533 4.169799 2.206063 14 H 4.406746 2.206076 2.592816 2.489027 3.506903 15 C 2.643603 2.889243 3.465402 3.838242 2.494352 16 C 3.278625 2.494321 2.975077 3.395628 2.889236 17 C 2.248286 3.485248 4.571993 3.326932 2.945232 18 C 3.346155 2.944457 3.967277 2.415519 3.483791 19 O 4.533351 3.470919 4.297179 2.691433 4.335662 20 O 2.931750 4.337932 5.340427 4.175322 3.472707 21 O 3.342280 3.346226 4.388964 2.758423 3.345616 22 H 2.896829 3.983807 4.493054 4.935462 3.471511 23 H 3.892048 3.471473 3.809743 4.313546 3.983801 11 12 13 14 15 11 H 0.000000 12 H 1.800387 0.000000 13 H 2.592816 2.489087 0.000000 14 H 4.214784 4.169500 4.882657 0.000000 15 C 2.975516 3.395590 2.172227 3.396830 0.000000 16 C 3.465900 3.838058 3.396815 2.172199 1.396759 17 C 3.967832 2.416259 2.952673 4.455738 3.781694 18 C 4.570465 3.324733 4.454906 2.953034 4.181517 19 O 5.337899 4.172231 5.595486 3.106381 5.163839 20 O 4.298753 2.693732 3.106267 5.596698 4.524263 21 O 4.388086 2.757095 4.102758 4.103786 4.536994 22 H 3.810207 4.313536 2.516081 4.310807 1.099490 23 H 4.493608 4.935263 4.310767 2.516068 2.171112 16 17 18 19 20 16 C 0.000000 17 C 4.181641 0.000000 18 C 3.781781 2.279610 0.000000 19 O 4.524216 3.406705 1.220530 0.000000 20 O 5.164165 1.220535 3.406684 4.437542 0.000000 21 O 4.537195 1.409627 1.409599 2.233948 2.233944 22 H 2.171153 4.491961 5.089242 6.110011 5.117995 23 H 1.099484 5.089179 4.492413 5.118575 6.109996 21 22 23 21 O 0.000000 22 H 5.410079 0.000000 23 H 5.410405 2.509341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291717 0.704711 -1.100095 2 6 0 1.371151 1.355084 0.133087 3 6 0 1.369993 -1.355886 0.135393 4 6 0 -0.292350 -0.705389 -1.099773 5 1 0 0.066247 1.346214 -1.908856 6 1 0 0.066079 -1.347740 -1.907617 7 6 0 0.966081 0.761954 1.438305 8 1 0 1.693387 1.131635 2.214573 9 1 0 -0.044467 1.147754 1.743882 10 6 0 0.965104 -0.760133 1.439438 11 1 0 1.691505 -1.129560 2.216689 12 1 0 -0.046023 -1.144147 1.745332 13 1 0 1.210532 -2.441700 0.032736 14 1 0 1.213048 2.440955 0.028789 15 6 0 2.306419 -0.699876 -0.662712 16 6 0 2.307064 0.696882 -0.663877 17 6 0 -1.425586 -1.139526 -0.238375 18 6 0 -1.424499 1.140084 -0.238588 19 8 0 -1.884646 2.219318 0.097886 20 8 0 -1.886997 -2.218224 0.098102 21 8 0 -2.077231 0.000655 0.273871 22 1 0 2.914767 -1.257084 -1.389562 23 1 0 2.915964 1.252256 -1.391657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201081 0.8809004 0.6754363 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 470.5640734793 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000521 0.000232 -0.000526 Ang= -0.09 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) = -0.504197934456E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038719 0.000014132 0.000000801 2 6 0.000009836 0.000020466 0.000021526 3 6 -0.000026703 -0.000003748 0.000007025 4 6 0.000021576 -0.000019512 0.000040268 5 1 0.000008353 0.000000059 0.000008108 6 1 -0.000010976 0.000002347 -0.000004887 7 6 -0.000000970 -0.000008618 -0.000029019 8 1 -0.000006705 0.000001046 0.000003940 9 1 0.000013365 -0.000001993 0.000018678 10 6 -0.000000825 -0.000002200 0.000012912 11 1 0.000005354 0.000000277 -0.000003458 12 1 -0.000004623 -0.000000985 -0.000005769 13 1 0.000002018 0.000004074 0.000000099 14 1 -0.000005910 -0.000009151 0.000000281 15 6 0.000007589 0.000003144 -0.000005472 16 6 0.000005005 -0.000015014 -0.000014060 17 6 0.000018361 -0.000008693 -0.000023167 18 6 0.000021787 0.000004428 -0.000035596 19 8 -0.000010588 0.000009730 -0.000001940 20 8 0.000004298 -0.000000313 0.000001896 21 8 -0.000006954 0.000002845 0.000011387 22 1 -0.000001546 0.000003143 -0.000001766 23 1 -0.000003023 0.000004537 -0.000001786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040268 RMS 0.000013105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023401 RMS 0.000005848 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. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05953 0.00062 0.00427 0.00836 0.00908 Eigenvalues --- 0.01160 0.01301 0.01388 0.01972 0.02272 Eigenvalues --- 0.02539 0.02626 0.02870 0.03276 0.03635 Eigenvalues --- 0.03692 0.03809 0.04115 0.04311 0.04441 Eigenvalues --- 0.04468 0.04760 0.04928 0.05336 0.06638 Eigenvalues --- 0.06924 0.07348 0.07806 0.08158 0.08369 Eigenvalues --- 0.08887 0.09470 0.09787 0.10425 0.12251 Eigenvalues --- 0.13516 0.15126 0.16920 0.18337 0.28648 Eigenvalues --- 0.31095 0.32293 0.32367 0.33460 0.36486 Eigenvalues --- 0.38453 0.39402 0.39797 0.40533 0.41390 Eigenvalues --- 0.41401 0.41990 0.42872 0.43496 0.44000 Eigenvalues --- 0.46551 0.47927 0.48973 0.54471 0.60991 Eigenvalues --- 0.72934 1.19458 1.20696 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D61 1 -0.56967 -0.54670 -0.14112 0.13779 -0.13561 D37 D69 D60 D24 D36 1 0.13219 0.12654 -0.12357 -0.12305 0.12117 RFO step: Lambda0=9.835583355D-10 Lambda=-4.18253991D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238183 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10069 0.00001 0.00000 0.00266 0.00266 4.10334 R2 2.66470 0.00002 0.00000 -0.00011 -0.00011 2.66460 R3 2.06470 0.00000 0.00000 -0.00007 -0.00007 2.06463 R4 2.81242 -0.00002 0.00000 -0.00035 -0.00035 2.81207 R5 2.81530 0.00000 0.00000 -0.00019 -0.00019 2.81511 R6 2.08298 -0.00001 0.00000 -0.00005 -0.00005 2.08293 R7 2.63501 0.00001 0.00000 -0.00003 -0.00003 2.63498 R8 4.10213 -0.00001 0.00000 -0.00221 -0.00221 4.09992 R9 2.81524 0.00000 0.00000 -0.00001 -0.00001 2.81523 R10 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R11 2.63494 0.00001 0.00000 0.00022 0.00022 2.63517 R12 2.06465 0.00000 0.00000 0.00013 0.00013 2.06478 R13 2.81227 -0.00002 0.00000 0.00010 0.00010 2.81237 R14 2.12813 0.00000 0.00000 0.00005 0.00005 2.12818 R15 2.12410 -0.00001 0.00000 -0.00004 -0.00004 2.12406 R16 2.87633 0.00000 0.00000 -0.00007 -0.00007 2.87626 R17 2.12815 0.00000 0.00000 0.00003 0.00003 2.12818 R18 2.12408 0.00000 0.00000 -0.00005 -0.00005 2.12404 R19 2.63949 -0.00001 0.00000 0.00004 0.00005 2.63954 R20 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07771 R21 2.07772 0.00000 0.00000 0.00002 0.00002 2.07774 R22 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R23 2.66381 0.00001 0.00000 0.00000 0.00000 2.66381 R24 2.30647 0.00001 0.00000 0.00002 0.00002 2.30649 R25 2.66376 0.00001 0.00000 0.00024 0.00024 2.66400 A1 1.87541 -0.00001 0.00000 -0.00078 -0.00078 1.87463 A2 1.56442 0.00000 0.00000 -0.00064 -0.00064 1.56378 A3 1.73820 0.00001 0.00000 0.00002 0.00002 1.73822 A4 2.19871 0.00000 0.00000 0.00019 0.00019 2.19890 A5 1.86718 0.00000 0.00000 0.00022 0.00022 1.86740 A6 2.10145 -0.00001 0.00000 0.00033 0.00033 2.10179 A7 1.74183 0.00001 0.00000 -0.00006 -0.00006 1.74177 A8 1.70275 0.00000 0.00000 -0.00018 -0.00018 1.70256 A9 1.61888 -0.00001 0.00000 -0.00136 -0.00136 1.61752 A10 2.02206 0.00000 0.00000 0.00003 0.00002 2.02209 A11 2.08898 0.00000 0.00000 0.00042 0.00042 2.08940 A12 2.10274 0.00000 0.00000 0.00020 0.00020 2.10294 A13 1.74174 0.00001 0.00000 0.00083 0.00083 1.74256 A14 1.70259 0.00000 0.00000 -0.00036 -0.00036 1.70223 A15 1.61843 -0.00001 0.00000 0.00037 0.00037 1.61880 A16 2.02210 0.00000 0.00000 0.00012 0.00012 2.02222 A17 2.08910 0.00000 0.00000 -0.00044 -0.00044 2.08867 A18 2.10286 0.00000 0.00000 -0.00002 -0.00002 2.10284 A19 1.87491 0.00001 0.00000 0.00082 0.00081 1.87573 A20 2.19890 0.00000 0.00000 -0.00036 -0.00036 2.19854 A21 1.86732 0.00000 0.00000 -0.00007 -0.00007 1.86725 A22 1.56411 0.00000 0.00000 -0.00005 -0.00005 1.56406 A23 1.73794 0.00000 0.00000 0.00120 0.00120 1.73914 A24 2.10167 0.00000 0.00000 -0.00053 -0.00053 2.10114 A25 1.87299 0.00000 0.00000 0.00007 0.00007 1.87306 A26 1.92408 0.00001 0.00000 0.00027 0.00027 1.92434 A27 1.98118 0.00000 0.00000 0.00025 0.00025 1.98142 A28 1.85518 -0.00001 0.00000 -0.00056 -0.00056 1.85461 A29 1.90516 0.00000 0.00000 -0.00009 -0.00009 1.90508 A30 1.92032 -0.00001 0.00000 0.00000 0.00000 1.92032 A31 1.98130 0.00000 0.00000 -0.00013 -0.00013 1.98117 A32 1.87302 0.00000 0.00000 -0.00027 -0.00027 1.87276 A33 1.92418 0.00000 0.00000 0.00014 0.00014 1.92433 A34 1.90513 0.00000 0.00000 -0.00008 -0.00008 1.90504 A35 1.92029 0.00000 0.00000 0.00012 0.00012 1.92042 A36 1.85494 0.00000 0.00000 0.00023 0.00023 1.85517 A37 2.06152 0.00000 0.00000 -0.00005 -0.00005 2.06147 A38 2.10778 0.00000 0.00000 0.00010 0.00010 2.10788 A39 2.10131 0.00000 0.00000 -0.00005 -0.00005 2.10127 A40 2.06150 0.00000 0.00000 0.00006 0.00006 2.06156 A41 2.10785 0.00000 0.00000 -0.00014 -0.00014 2.10771 A42 2.10126 0.00001 0.00000 0.00007 0.00007 2.10133 A43 2.35359 0.00000 0.00000 -0.00006 -0.00006 2.35353 A44 1.90329 0.00000 0.00000 -0.00006 -0.00006 1.90323 A45 2.02630 0.00000 0.00000 0.00012 0.00012 2.02642 A46 2.35351 0.00000 0.00000 0.00019 0.00019 2.35370 A47 1.90332 0.00000 0.00000 -0.00011 -0.00011 1.90321 A48 2.02635 0.00000 0.00000 -0.00008 -0.00008 2.02627 A49 1.88352 0.00000 0.00000 0.00002 0.00002 1.88353 D1 -1.07223 0.00001 0.00000 0.00278 0.00278 -1.06945 D2 -3.13160 0.00000 0.00000 0.00281 0.00281 -3.12879 D3 1.03554 0.00000 0.00000 0.00289 0.00289 1.03842 D4 2.97928 0.00001 0.00000 0.00300 0.00300 2.98229 D5 0.91991 0.00000 0.00000 0.00304 0.00304 0.92295 D6 -1.19614 0.00000 0.00000 0.00312 0.00312 -1.19302 D7 0.87073 0.00001 0.00000 0.00279 0.00279 0.87352 D8 -1.18864 0.00001 0.00000 0.00283 0.00283 -1.18582 D9 2.97849 0.00001 0.00000 0.00290 0.00290 2.98139 D10 0.00064 0.00000 0.00000 -0.00308 -0.00308 -0.00244 D11 -1.79122 0.00000 0.00000 -0.00351 -0.00350 -1.79472 D12 1.85337 0.00001 0.00000 -0.00142 -0.00142 1.85195 D13 1.79322 -0.00001 0.00000 -0.00447 -0.00447 1.78875 D14 0.00136 -0.00001 0.00000 -0.00490 -0.00490 -0.00353 D15 -2.63723 0.00000 0.00000 -0.00282 -0.00282 -2.64005 D16 -1.85254 -0.00001 0.00000 -0.00288 -0.00288 -1.85541 D17 2.63879 -0.00001 0.00000 -0.00330 -0.00330 2.63549 D18 0.00020 0.00000 0.00000 -0.00122 -0.00122 -0.00102 D19 1.20466 0.00001 0.00000 0.00234 0.00234 1.20699 D20 -1.93975 0.00001 0.00000 0.00190 0.00191 -1.93785 D21 -3.12910 0.00000 0.00000 0.00156 0.00156 -3.12754 D22 0.00968 0.00000 0.00000 0.00113 0.00113 0.01081 D23 -0.45794 0.00000 0.00000 0.00300 0.00300 -0.45493 D24 2.68084 0.00000 0.00000 0.00257 0.00257 2.68341 D25 -3.02490 0.00000 0.00000 0.00148 0.00148 -3.02342 D26 -1.01162 -0.00001 0.00000 0.00099 0.00099 -1.01064 D27 1.15172 0.00000 0.00000 0.00138 0.00138 1.15310 D28 -1.21989 0.00000 0.00000 0.00124 0.00124 -1.21865 D29 0.79338 0.00000 0.00000 0.00075 0.00075 0.79413 D30 2.95673 0.00000 0.00000 0.00114 0.00114 2.95787 D31 1.53225 0.00000 0.00000 0.00301 0.00301 1.53525 D32 -2.73767 0.00000 0.00000 0.00252 0.00252 -2.73515 D33 -0.57432 0.00000 0.00000 0.00291 0.00291 -0.57141 D34 -1.19633 -0.00001 0.00000 -0.00012 -0.00012 -1.19645 D35 1.77617 -0.00001 0.00000 -0.00013 -0.00013 1.77604 D36 0.59996 0.00000 0.00000 -0.00093 -0.00093 0.59903 D37 -2.71073 0.00000 0.00000 -0.00093 -0.00093 -2.71166 D38 -2.94929 0.00000 0.00000 0.00089 0.00089 -2.94840 D39 0.02321 0.00000 0.00000 0.00088 0.00088 0.02409 D40 1.07109 0.00000 0.00000 0.00228 0.00228 1.07338 D41 -2.98045 0.00000 0.00000 0.00207 0.00207 -2.97838 D42 -0.87176 -0.00001 0.00000 0.00163 0.00163 -0.87013 D43 3.13044 0.00000 0.00000 0.00251 0.00251 3.13295 D44 -0.92110 0.00000 0.00000 0.00230 0.00230 -0.91880 D45 1.18759 0.00000 0.00000 0.00186 0.00186 1.18945 D46 -1.03668 0.00000 0.00000 0.00252 0.00252 -1.03416 D47 1.19497 0.00000 0.00000 0.00230 0.00230 1.19727 D48 -2.97953 -0.00001 0.00000 0.00186 0.00186 -2.97767 D49 -1.15195 0.00000 0.00000 0.00189 0.00189 -1.15006 D50 3.02461 0.00000 0.00000 0.00226 0.00226 3.02687 D51 1.01153 0.00000 0.00000 0.00206 0.00206 1.01360 D52 -2.95674 0.00000 0.00000 0.00182 0.00182 -2.95492 D53 1.21982 0.00000 0.00000 0.00220 0.00220 1.22201 D54 -0.79325 0.00000 0.00000 0.00200 0.00200 -0.79126 D55 0.57354 0.00000 0.00000 0.00271 0.00271 0.57625 D56 -1.53309 0.00000 0.00000 0.00308 0.00308 -1.53001 D57 2.73703 0.00000 0.00000 0.00288 0.00288 2.73991 D58 1.19635 0.00001 0.00000 0.00043 0.00042 1.19678 D59 -1.77621 0.00001 0.00000 0.00044 0.00044 -1.77577 D60 -0.59958 0.00000 0.00000 -0.00068 -0.00068 -0.60026 D61 2.71105 0.00000 0.00000 -0.00067 -0.00067 2.71038 D62 2.94888 0.00000 0.00000 0.00022 0.00022 2.94911 D63 -0.02368 0.00000 0.00000 0.00023 0.00023 -0.02344 D64 3.12857 0.00000 0.00000 0.00102 0.00102 3.12959 D65 -0.01001 0.00000 0.00000 0.00093 0.00093 -0.00908 D66 -1.20579 0.00001 0.00000 0.00236 0.00236 -1.20343 D67 1.93881 0.00001 0.00000 0.00228 0.00227 1.94109 D68 0.45633 0.00000 0.00000 0.00291 0.00291 0.45924 D69 -2.68226 0.00001 0.00000 0.00283 0.00283 -2.67943 D70 0.00047 0.00000 0.00000 -0.00361 -0.00361 -0.00314 D71 2.08891 0.00000 0.00000 -0.00410 -0.00410 2.08481 D72 -2.16513 0.00000 0.00000 -0.00380 -0.00380 -2.16893 D73 -2.08787 0.00000 0.00000 -0.00381 -0.00381 -2.09167 D74 0.00057 -0.00001 0.00000 -0.00429 -0.00429 -0.00372 D75 2.02972 0.00000 0.00000 -0.00399 -0.00399 2.02573 D76 2.16586 0.00001 0.00000 -0.00308 -0.00308 2.16278 D77 -2.02889 0.00001 0.00000 -0.00356 -0.00356 -2.03245 D78 0.00026 0.00001 0.00000 -0.00326 -0.00326 -0.00301 D79 -0.00008 0.00000 0.00000 -0.00019 -0.00019 -0.00027 D80 -2.97324 0.00000 0.00000 -0.00016 -0.00016 -2.97340 D81 2.97313 0.00000 0.00000 -0.00018 -0.00018 2.97295 D82 -0.00003 0.00000 0.00000 -0.00015 -0.00015 -0.00018 D83 0.01607 0.00000 0.00000 -0.00022 -0.00022 0.01584 D84 -3.12315 0.00000 0.00000 -0.00029 -0.00029 -3.12344 D85 -0.01594 0.00000 0.00000 -0.00054 -0.00054 -0.01648 D86 3.12343 0.00000 0.00000 -0.00088 -0.00088 3.12255 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.013317 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-2.087104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265839 0.704353 -1.079074 2 6 0 1.401191 1.355166 0.150726 3 6 0 1.400668 -1.355890 0.149904 4 6 0 -0.266649 -0.705689 -1.076631 5 1 0 0.091567 1.344740 -1.888914 6 1 0 0.087277 -1.349019 -1.885773 7 6 0 1.000392 0.760287 1.456354 8 1 0 1.728682 1.130903 2.231296 9 1 0 -0.010002 1.143964 1.765022 10 6 0 1.002368 -0.761760 1.456711 11 1 0 1.734499 -1.130084 2.229117 12 1 0 -0.006050 -1.148009 1.768580 13 1 0 1.241131 -2.441641 0.046734 14 1 0 1.241716 2.440956 0.047997 15 6 0 2.333586 -0.698659 -0.651506 16 6 0 2.333907 0.698123 -0.650905 17 6 0 -1.396959 -1.138294 -0.210537 18 6 0 -1.396358 1.141428 -0.215778 19 8 0 -1.856387 2.221236 0.119045 20 8 0 -1.856789 -2.216424 0.129891 21 8 0 -2.047290 0.002860 0.301214 22 1 0 2.938922 -1.254754 -1.381696 23 1 0 2.939618 1.254635 -1.380488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171395 0.000000 3 C 2.920999 2.711055 0.000000 4 C 1.410044 2.921509 2.169584 0.000000 5 H 1.092554 2.423914 3.628213 2.234364 0.000000 6 H 2.234231 3.631297 2.422607 1.092633 2.693765 7 C 2.834585 1.489693 2.518975 3.189121 3.515447 8 H 3.888266 2.118092 3.259435 4.277475 4.438694 9 H 2.889221 2.154535 3.293609 3.400305 3.660857 10 C 3.191872 2.519133 1.489758 2.833967 4.057106 11 H 4.279094 3.256880 2.117914 3.887503 5.077614 12 H 3.407033 3.296007 2.154572 2.891156 4.427255 13 H 3.665472 3.801602 1.102249 2.559078 4.405101 14 H 2.561016 1.102237 3.801538 3.666241 2.505226 15 C 2.984672 2.393978 1.394469 2.634768 3.276173 16 C 2.634776 1.394373 2.393992 2.985770 2.641755 17 C 2.330051 3.765302 2.829132 1.488243 3.346359 18 C 1.488082 2.829539 3.767449 2.330053 2.248253 19 O 2.503251 3.370890 4.837891 3.538898 2.931666 20 O 3.538879 4.834369 3.369265 2.503310 4.533603 21 O 2.360266 3.707209 3.709112 2.360335 3.342456 22 H 3.768312 3.394792 2.173075 3.266530 3.888711 23 H 3.266285 2.172897 3.394894 3.770324 2.894480 6 7 8 9 10 6 H 0.000000 7 C 4.056201 0.000000 8 H 5.078826 1.126186 0.000000 9 H 4.421847 1.124002 1.800167 0.000000 10 C 3.514892 1.522049 2.170181 2.179847 0.000000 11 H 4.437747 2.170157 2.260996 2.903440 1.126184 12 H 3.661066 2.179910 2.901179 2.291980 1.123991 13 H 2.501956 3.506755 4.215814 4.168263 2.206138 14 H 4.408640 2.205982 2.592329 2.489410 3.507015 15 C 2.644293 2.889464 3.467528 3.837613 2.494134 16 C 3.280707 2.494528 2.976689 3.395495 2.888997 17 C 2.248061 3.482877 4.569621 3.321925 2.945889 18 C 3.345501 2.947152 3.969150 2.417759 3.489015 19 O 4.532532 3.476199 4.301529 2.697943 4.342821 20 O 2.931669 4.334029 5.336301 4.168512 3.471495 21 O 3.341686 3.346104 4.388127 2.755975 3.349661 22 H 2.897388 3.984071 4.495526 4.934758 3.471289 23 H 3.894891 3.471693 3.811386 4.313553 3.983527 11 12 13 14 15 11 H 0.000000 12 H 1.800535 0.000000 13 H 2.593529 2.488714 0.000000 14 H 4.213366 4.171091 4.882598 0.000000 15 C 2.973722 3.395971 2.172322 3.396862 0.000000 16 C 3.463548 3.838946 3.396908 2.172283 1.396783 17 C 3.969636 2.419014 2.953714 4.454265 3.782155 18 C 4.575975 3.333490 4.456865 2.952590 4.181896 19 O 5.345860 4.182885 5.598417 3.106697 5.164824 20 O 4.299330 2.692963 3.107209 5.594518 4.524758 21 O 4.393438 2.764837 4.105369 4.101950 4.537827 22 H 3.808432 4.313756 2.516269 4.310778 1.099478 23 H 4.490930 4.936222 4.310949 2.516108 2.171186 16 17 18 19 20 16 C 0.000000 17 C 4.181592 0.000000 18 C 3.781631 2.279728 0.000000 19 O 4.524518 3.406778 1.220541 0.000000 20 O 5.163929 1.220533 3.406854 4.437674 0.000000 21 O 4.537048 1.409628 1.409727 2.234015 2.234024 22 H 2.171135 4.492777 5.088782 6.109805 5.119429 23 H 1.099492 5.089283 4.491108 5.117087 6.110239 21 22 23 21 O 0.000000 22 H 5.410738 0.000000 23 H 5.409650 2.509389 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293351 0.706181 -1.098652 2 6 0 1.368554 1.356960 0.138083 3 6 0 1.373297 -1.354079 0.130107 4 6 0 -0.291431 -0.703861 -1.099932 5 1 0 0.065345 1.349398 -1.905675 6 1 0 0.066274 -1.344364 -1.909654 7 6 0 0.964825 0.757858 1.440874 8 1 0 1.689964 1.127830 2.219070 9 1 0 -0.047273 1.138764 1.747382 10 6 0 0.969754 -0.764178 1.437221 11 1 0 1.700177 -1.133128 2.210945 12 1 0 -0.038883 -1.153200 1.744905 13 1 0 1.216191 -2.439861 0.023572 14 1 0 1.207294 2.442709 0.037719 15 6 0 2.307441 -0.692930 -0.666637 16 6 0 2.305049 0.703844 -0.662350 17 6 0 -1.423606 -1.140939 -0.238531 18 6 0 -1.427413 1.138785 -0.237755 19 8 0 -1.890584 2.216813 0.098471 20 8 0 -1.882405 -2.220853 0.097607 21 8 0 -2.077749 -0.002402 0.274187 22 1 0 2.916139 -1.245920 -1.396390 23 1 0 2.911960 1.263453 -1.388560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199915 0.8805498 0.6752428 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 470.5326311146 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001036 -0.000197 -0.000952 Ang= -0.16 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) = -0.504192238410E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019254 0.000047499 0.000007050 2 6 -0.000005729 -0.000039062 -0.000069252 3 6 0.000067994 0.000020446 -0.000038448 4 6 -0.000024862 -0.000063963 -0.000079074 5 1 -0.000026531 0.000005078 -0.000011723 6 1 0.000020363 0.000003526 0.000015181 7 6 0.000004035 0.000028062 0.000058594 8 1 0.000018940 -0.000004285 -0.000010672 9 1 -0.000036925 0.000005650 -0.000045849 10 6 -0.000003696 -0.000009945 -0.000014493 11 1 -0.000015804 -0.000007813 0.000010166 12 1 -0.000017756 0.000004340 -0.000031085 13 1 0.000015648 -0.000000934 0.000013810 14 1 0.000010326 0.000001876 -0.000005112 15 6 -0.000024338 -0.000010305 0.000037889 16 6 -0.000020799 0.000018279 0.000059410 17 6 -0.000005285 0.000046708 0.000036115 18 6 -0.000011089 -0.000025779 0.000069624 19 8 0.000027060 -0.000031280 0.000007358 20 8 -0.000002469 0.000014571 0.000000033 21 8 0.000019754 0.000008797 -0.000006245 22 1 -0.000006521 -0.000004310 -0.000002174 23 1 -0.000001568 -0.000007155 -0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079074 RMS 0.000028757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059644 RMS 0.000018888 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. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06004 0.00099 0.00435 0.00813 0.00914 Eigenvalues --- 0.01163 0.01308 0.01397 0.01980 0.02273 Eigenvalues --- 0.02599 0.02636 0.02895 0.03283 0.03665 Eigenvalues --- 0.03692 0.03818 0.04116 0.04317 0.04444 Eigenvalues --- 0.04506 0.04760 0.04929 0.05336 0.06703 Eigenvalues --- 0.06944 0.07354 0.07815 0.08159 0.08501 Eigenvalues --- 0.08919 0.09471 0.09788 0.10523 0.12252 Eigenvalues --- 0.13515 0.15130 0.16922 0.18339 0.28650 Eigenvalues --- 0.31105 0.32293 0.32367 0.33460 0.36486 Eigenvalues --- 0.38454 0.39402 0.39797 0.40536 0.41390 Eigenvalues --- 0.41405 0.41990 0.42874 0.43495 0.44000 Eigenvalues --- 0.46565 0.47927 0.48973 0.54478 0.61009 Eigenvalues --- 0.72939 1.19459 1.20703 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D61 1 -0.57091 -0.54559 -0.14051 0.13856 -0.13517 D37 D69 D24 D60 D36 1 0.13164 0.12672 -0.12431 -0.12318 0.12105 RFO step: Lambda0=1.490754260D-09 Lambda=-1.25619937D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197964 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10334 -0.00005 0.00000 -0.00192 -0.00192 4.10143 R2 2.66460 0.00000 0.00000 0.00012 0.00012 2.66471 R3 2.06463 0.00000 0.00000 0.00005 0.00005 2.06468 R4 2.81207 0.00001 0.00000 0.00022 0.00022 2.81229 R5 2.81511 -0.00002 0.00000 0.00013 0.00013 2.81524 R6 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R7 2.63498 -0.00003 0.00000 0.00002 0.00002 2.63500 R8 4.09992 0.00000 0.00000 0.00155 0.00155 4.10147 R9 2.81523 -0.00001 0.00000 0.00001 0.00001 2.81524 R10 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R11 2.63517 -0.00005 0.00000 -0.00018 -0.00018 2.63499 R12 2.06478 -0.00001 0.00000 -0.00010 -0.00010 2.06467 R13 2.81237 0.00001 0.00000 -0.00009 -0.00009 2.81228 R14 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 R15 2.12406 0.00002 0.00000 0.00003 0.00003 2.12408 R16 2.87626 0.00000 0.00000 0.00006 0.00006 2.87631 R17 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 R18 2.12404 0.00001 0.00000 0.00005 0.00005 2.12409 R19 2.63954 0.00002 0.00000 -0.00004 -0.00004 2.63950 R20 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R21 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R22 2.30647 -0.00001 0.00000 0.00000 0.00000 2.30648 R23 2.66381 -0.00001 0.00000 0.00001 0.00001 2.66382 R24 2.30649 -0.00004 0.00000 -0.00001 -0.00001 2.30648 R25 2.66400 -0.00003 0.00000 -0.00017 -0.00017 2.66382 A1 1.87463 0.00001 0.00000 0.00059 0.00059 1.87521 A2 1.56378 0.00002 0.00000 0.00041 0.00041 1.56420 A3 1.73822 -0.00004 0.00000 -0.00002 -0.00002 1.73820 A4 2.19890 -0.00001 0.00000 -0.00012 -0.00012 2.19877 A5 1.86740 0.00000 0.00000 -0.00015 -0.00015 1.86725 A6 2.10179 0.00002 0.00000 -0.00025 -0.00025 2.10154 A7 1.74177 -0.00005 0.00000 0.00009 0.00009 1.74186 A8 1.70256 0.00000 0.00000 0.00009 0.00009 1.70265 A9 1.61752 0.00004 0.00000 0.00101 0.00101 1.61852 A10 2.02209 -0.00001 0.00000 0.00001 0.00001 2.02210 A11 2.08940 0.00000 0.00000 -0.00036 -0.00036 2.08904 A12 2.10294 0.00001 0.00000 -0.00012 -0.00012 2.10281 A13 1.74256 -0.00006 0.00000 -0.00073 -0.00073 1.74183 A14 1.70223 0.00001 0.00000 0.00039 0.00039 1.70262 A15 1.61880 0.00004 0.00000 -0.00027 -0.00027 1.61854 A16 2.02222 -0.00001 0.00000 -0.00013 -0.00013 2.02209 A17 2.08867 0.00000 0.00000 0.00041 0.00041 2.08908 A18 2.10284 0.00001 0.00000 -0.00003 -0.00003 2.10281 A19 1.87573 -0.00001 0.00000 -0.00061 -0.00061 1.87511 A20 2.19854 0.00000 0.00000 0.00026 0.00026 2.19880 A21 1.86725 -0.00002 0.00000 0.00003 0.00003 1.86727 A22 1.56406 0.00002 0.00000 0.00016 0.00016 1.56423 A23 1.73914 -0.00002 0.00000 -0.00100 -0.00100 1.73815 A24 2.10114 0.00003 0.00000 0.00042 0.00042 2.10155 A25 1.87306 0.00001 0.00000 -0.00008 -0.00008 1.87298 A26 1.92434 -0.00003 0.00000 -0.00017 -0.00017 1.92417 A27 1.98142 0.00000 0.00000 -0.00016 -0.00017 1.98126 A28 1.85461 0.00002 0.00000 0.00041 0.00041 1.85502 A29 1.90508 -0.00001 0.00000 0.00005 0.00005 1.90513 A30 1.92032 0.00002 0.00000 -0.00001 -0.00001 1.92031 A31 1.98117 0.00001 0.00000 0.00008 0.00008 1.98125 A32 1.87276 0.00001 0.00000 0.00025 0.00025 1.87301 A33 1.92433 -0.00002 0.00000 -0.00018 -0.00018 1.92415 A34 1.90504 -0.00001 0.00000 0.00010 0.00010 1.90514 A35 1.92042 0.00001 0.00000 -0.00011 -0.00011 1.92031 A36 1.85517 0.00000 0.00000 -0.00014 -0.00014 1.85503 A37 2.06147 0.00000 0.00000 0.00005 0.00005 2.06152 A38 2.10788 0.00000 0.00000 -0.00009 -0.00009 2.10779 A39 2.10127 0.00001 0.00000 0.00002 0.00002 2.10128 A40 2.06156 0.00001 0.00000 -0.00005 -0.00006 2.06151 A41 2.10771 0.00000 0.00000 0.00009 0.00009 2.10780 A42 2.10133 -0.00001 0.00000 -0.00003 -0.00003 2.10130 A43 2.35353 0.00001 0.00000 0.00004 0.00004 2.35357 A44 1.90323 0.00001 0.00000 0.00006 0.00006 1.90329 A45 2.02642 -0.00001 0.00000 -0.00010 -0.00010 2.02632 A46 2.35370 0.00000 0.00000 -0.00013 -0.00013 2.35357 A47 1.90321 0.00000 0.00000 0.00008 0.00008 1.90330 A48 2.02627 0.00000 0.00000 0.00004 0.00004 2.02631 A49 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88351 D1 -1.06945 -0.00003 0.00000 -0.00218 -0.00218 -1.07163 D2 -3.12879 -0.00001 0.00000 -0.00223 -0.00223 -3.13102 D3 1.03842 -0.00002 0.00000 -0.00231 -0.00231 1.03612 D4 2.98229 -0.00002 0.00000 -0.00234 -0.00234 2.97994 D5 0.92295 -0.00001 0.00000 -0.00240 -0.00240 0.92055 D6 -1.19302 -0.00002 0.00000 -0.00247 -0.00247 -1.19550 D7 0.87352 -0.00004 0.00000 -0.00217 -0.00217 0.87135 D8 -1.18582 -0.00002 0.00000 -0.00223 -0.00223 -1.18804 D9 2.98139 -0.00004 0.00000 -0.00230 -0.00230 2.97909 D10 -0.00244 0.00000 0.00000 0.00249 0.00249 0.00004 D11 -1.79472 -0.00001 0.00000 0.00264 0.00264 -1.79208 D12 1.85195 -0.00003 0.00000 0.00112 0.00112 1.85307 D13 1.78875 0.00003 0.00000 0.00345 0.00345 1.79220 D14 -0.00353 0.00001 0.00000 0.00361 0.00361 0.00007 D15 -2.64005 -0.00001 0.00000 0.00209 0.00209 -2.63796 D16 -1.85541 0.00005 0.00000 0.00233 0.00233 -1.85308 D17 2.63549 0.00003 0.00000 0.00249 0.00249 2.63798 D18 -0.00102 0.00001 0.00000 0.00097 0.00097 -0.00005 D19 1.20699 -0.00001 0.00000 -0.00174 -0.00174 1.20525 D20 -1.93785 0.00000 0.00000 -0.00142 -0.00142 -1.93927 D21 -3.12754 -0.00002 0.00000 -0.00116 -0.00116 -3.12870 D22 0.01081 -0.00001 0.00000 -0.00084 -0.00084 0.00997 D23 -0.45493 0.00000 0.00000 -0.00216 -0.00216 -0.45710 D24 2.68341 0.00000 0.00000 -0.00184 -0.00184 2.68157 D25 -3.02342 0.00002 0.00000 -0.00151 -0.00151 -3.02493 D26 -1.01064 0.00003 0.00000 -0.00116 -0.00116 -1.01180 D27 1.15310 0.00003 0.00000 -0.00142 -0.00142 1.15168 D28 -1.21865 -0.00001 0.00000 -0.00136 -0.00136 -1.22001 D29 0.79413 0.00000 0.00000 -0.00101 -0.00101 0.79313 D30 2.95787 0.00000 0.00000 -0.00127 -0.00127 2.95660 D31 1.53525 0.00000 0.00000 -0.00266 -0.00266 1.53259 D32 -2.73515 0.00001 0.00000 -0.00231 -0.00231 -2.73746 D33 -0.57141 0.00001 0.00000 -0.00257 -0.00257 -0.57398 D34 -1.19645 0.00002 0.00000 0.00004 0.00004 -1.19641 D35 1.77604 0.00002 0.00000 0.00003 0.00003 1.77607 D36 0.59903 -0.00001 0.00000 0.00068 0.00068 0.59971 D37 -2.71166 -0.00001 0.00000 0.00068 0.00068 -2.71099 D38 -2.94840 0.00000 0.00000 -0.00066 -0.00066 -2.94906 D39 0.02409 -0.00001 0.00000 -0.00066 -0.00066 0.02343 D40 1.07338 0.00002 0.00000 -0.00178 -0.00178 1.07159 D41 -2.97838 0.00002 0.00000 -0.00158 -0.00158 -2.97996 D42 -0.87013 0.00005 0.00000 -0.00122 -0.00122 -0.87135 D43 3.13295 0.00000 0.00000 -0.00200 -0.00199 3.13096 D44 -0.91880 -0.00001 0.00000 -0.00180 -0.00180 -0.92060 D45 1.18945 0.00002 0.00000 -0.00144 -0.00144 1.18801 D46 -1.03416 0.00001 0.00000 -0.00203 -0.00203 -1.03619 D47 1.19727 0.00001 0.00000 -0.00183 -0.00183 1.19544 D48 -2.97767 0.00004 0.00000 -0.00147 -0.00147 -2.97914 D49 -1.15006 -0.00003 0.00000 -0.00185 -0.00185 -1.15191 D50 3.02687 -0.00002 0.00000 -0.00219 -0.00219 3.02468 D51 1.01360 -0.00002 0.00000 -0.00207 -0.00207 1.01153 D52 -2.95492 0.00000 0.00000 -0.00186 -0.00186 -2.95677 D53 1.22201 0.00000 0.00000 -0.00220 -0.00220 1.21981 D54 -0.79126 0.00000 0.00000 -0.00208 -0.00208 -0.79333 D55 0.57625 -0.00002 0.00000 -0.00249 -0.00249 0.57376 D56 -1.53001 -0.00001 0.00000 -0.00284 -0.00284 -1.53284 D57 2.73991 -0.00001 0.00000 -0.00272 -0.00272 2.73719 D58 1.19678 -0.00003 0.00000 -0.00036 -0.00036 1.19641 D59 -1.77577 -0.00003 0.00000 -0.00027 -0.00027 -1.77604 D60 -0.60026 0.00002 0.00000 0.00057 0.00057 -0.59969 D61 2.71038 0.00002 0.00000 0.00066 0.00066 2.71104 D62 2.94911 0.00001 0.00000 -0.00008 -0.00008 2.94903 D63 -0.02344 0.00001 0.00000 0.00001 0.00001 -0.02343 D64 3.12959 0.00001 0.00000 -0.00082 -0.00082 3.12877 D65 -0.00908 -0.00001 0.00000 -0.00080 -0.00080 -0.00988 D66 -1.20343 -0.00001 0.00000 -0.00187 -0.00187 -1.20530 D67 1.94109 -0.00003 0.00000 -0.00186 -0.00186 1.93923 D68 0.45924 0.00000 0.00000 -0.00219 -0.00219 0.45705 D69 -2.67943 -0.00002 0.00000 -0.00217 -0.00217 -2.68160 D70 -0.00314 0.00001 0.00000 0.00330 0.00330 0.00015 D71 2.08481 0.00001 0.00000 0.00373 0.00373 2.08854 D72 -2.16893 0.00002 0.00000 0.00355 0.00355 -2.16537 D73 -2.09167 0.00001 0.00000 0.00347 0.00347 -2.08821 D74 -0.00372 0.00001 0.00000 0.00390 0.00390 0.00018 D75 2.02573 0.00002 0.00000 0.00372 0.00372 2.02945 D76 2.16278 -0.00002 0.00000 0.00294 0.00294 2.16572 D77 -2.03245 -0.00001 0.00000 0.00338 0.00338 -2.02907 D78 -0.00301 -0.00001 0.00000 0.00320 0.00320 0.00020 D79 -0.00027 0.00000 0.00000 0.00030 0.00030 0.00003 D80 -2.97340 0.00000 0.00000 0.00029 0.00029 -2.97311 D81 2.97295 -0.00001 0.00000 0.00020 0.00020 2.97315 D82 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00001 D83 0.01584 0.00000 0.00000 0.00028 0.00028 0.01612 D84 -3.12344 -0.00001 0.00000 0.00029 0.00029 -3.12315 D85 -0.01648 0.00001 0.00000 0.00033 0.00033 -0.01615 D86 3.12255 0.00001 0.00000 0.00058 0.00059 3.12313 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010399 0.001800 NO RMS Displacement 0.001980 0.001200 NO Predicted change in Energy=-6.273577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266121 0.704630 -1.078311 2 6 0 1.401190 1.355309 0.149388 3 6 0 1.400604 -1.355686 0.150624 4 6 0 -0.266434 -0.705475 -1.077733 5 1 0 0.089268 1.346119 -1.888200 6 1 0 0.088725 -1.347804 -1.887056 7 6 0 1.001085 0.761528 1.455808 8 1 0 1.731068 1.131192 2.229582 9 1 0 -0.008423 1.146869 1.765352 10 6 0 1.000642 -0.760551 1.456470 11 1 0 1.730264 -1.129978 2.230696 12 1 0 -0.009157 -1.145029 1.766153 13 1 0 1.241160 -2.441525 0.048229 14 1 0 1.242204 2.441123 0.046012 15 6 0 2.333849 -0.699136 -0.650801 16 6 0 2.334143 0.697627 -0.651458 17 6 0 -1.396396 -1.139652 -0.212053 18 6 0 -1.395945 1.139986 -0.213037 19 8 0 -1.855375 2.219183 0.124548 20 8 0 -1.856229 -2.218381 0.126474 21 8 0 -2.046467 0.000516 0.302230 22 1 0 2.939512 -1.255898 -1.380227 23 1 0 2.940031 1.253462 -1.381403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170381 0.000000 3 C 2.921156 2.710995 0.000000 4 C 1.410105 2.921237 2.170403 0.000000 5 H 1.092579 2.423425 3.629897 2.234372 0.000000 6 H 2.234384 3.629944 2.423474 1.092578 2.693923 7 C 2.833868 1.489763 2.519070 3.190224 3.515046 8 H 3.887528 2.118078 3.258195 4.278048 4.438224 9 H 2.889361 2.154483 3.294766 3.403070 3.660285 10 C 3.190072 2.519081 1.489761 2.833849 4.056535 11 H 4.277951 3.258340 2.118093 3.887507 5.078309 12 H 3.402682 3.294647 2.154468 2.889133 4.423777 13 H 3.665962 3.801551 1.102249 2.560176 4.407137 14 H 2.560186 1.102250 3.801551 3.666043 2.503891 15 C 2.985493 2.393930 1.394377 2.635106 3.279080 16 C 2.635076 1.394382 2.393935 2.985533 2.643773 17 C 2.330086 3.765894 2.828677 1.488195 3.346001 18 C 1.488200 2.828725 3.765809 2.330069 2.248226 19 O 2.503292 3.369290 4.835470 3.538904 2.931728 20 O 3.538919 4.835552 3.369241 2.503288 4.533159 21 O 2.360360 3.707447 3.707366 2.360347 3.342154 22 H 3.769736 3.394784 2.172948 3.266888 3.892611 23 H 3.266878 2.172953 3.394789 3.769757 2.896943 6 7 8 9 10 6 H 0.000000 7 C 4.056651 0.000000 8 H 5.078329 1.126168 0.000000 9 H 4.424129 1.124016 1.800440 0.000000 10 C 3.515057 1.522079 2.170235 2.179879 0.000000 11 H 4.438240 2.170241 2.261171 2.902345 1.126166 12 H 3.660141 2.179876 2.902470 2.291898 1.124019 13 H 2.503929 3.506916 4.214572 4.169717 2.206052 14 H 4.407180 2.206060 2.592853 2.489034 3.506916 15 C 2.643800 2.889222 3.465553 3.838199 2.494355 16 C 3.279085 2.494333 2.975243 3.395645 2.889268 17 C 2.248231 3.484847 4.571580 3.326376 2.945077 18 C 3.345995 2.945170 3.967956 2.416462 3.484670 19 O 4.533152 3.472229 4.298543 2.693201 4.337011 20 O 2.931732 4.337191 5.339608 4.174353 3.472156 21 O 3.342152 3.346259 4.388950 2.758347 3.346097 22 H 2.896949 3.983792 4.493246 4.935411 3.471518 23 H 3.892585 3.471495 3.809955 4.313561 3.983842 11 12 13 14 15 11 H 0.000000 12 H 1.800447 0.000000 13 H 2.592786 2.489067 0.000000 14 H 4.214713 4.169565 4.882648 0.000000 15 C 2.975393 3.395609 2.172218 3.396831 0.000000 16 C 3.465778 3.838135 3.396829 2.172228 1.396763 17 C 3.967760 2.416146 2.952850 4.455418 3.781703 18 C 4.571406 3.325909 4.455312 2.952947 4.181552 19 O 5.339433 4.173885 5.596120 3.106513 5.164044 20 O 4.298291 2.693011 3.106402 5.596225 4.524270 21 O 4.388701 2.757894 4.103239 4.103360 4.537064 22 H 3.810105 4.313542 2.516068 4.310797 1.099488 23 H 4.493503 4.935339 4.310793 2.516082 2.171146 16 17 18 19 20 16 C 0.000000 17 C 4.181578 0.000000 18 C 3.781727 2.279638 0.000000 19 O 4.524310 3.406719 1.220535 0.000000 20 O 5.164059 1.220534 3.406722 4.437565 0.000000 21 O 4.537095 1.409632 1.409634 2.233959 2.233962 22 H 2.171137 4.492020 5.089085 6.109949 5.118169 23 H 1.099487 5.089103 4.492065 5.118244 6.109950 21 22 23 21 O 0.000000 22 H 5.410104 0.000000 23 H 5.410143 2.509359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292039 0.705043 -1.099805 2 6 0 1.370721 1.355459 0.134189 3 6 0 1.370551 -1.355536 0.134278 4 6 0 -0.292135 -0.705062 -1.099824 5 1 0 0.066176 1.346929 -1.908133 6 1 0 0.066047 -1.346994 -1.908128 7 6 0 0.965986 0.761064 1.438903 8 1 0 1.693109 1.130514 2.215468 9 1 0 -0.044694 1.146119 1.744958 10 6 0 0.965777 -0.761015 1.438921 11 1 0 1.692653 -1.130657 2.215624 12 1 0 -0.045075 -1.145779 1.744788 13 1 0 1.211647 -2.441356 0.030849 14 1 0 1.211941 2.441292 0.030698 15 6 0 2.306586 -0.698504 -0.663490 16 6 0 2.306665 0.698260 -0.663556 17 6 0 -1.425153 -1.139778 -0.238419 18 6 0 -1.425053 1.139860 -0.238438 19 8 0 -1.885868 2.218843 0.097938 20 8 0 -1.886040 -2.218722 0.097987 21 8 0 -2.077256 0.000072 0.273991 22 1 0 2.914969 -1.254864 -1.390956 23 1 0 2.915102 1.254496 -1.391070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200801 0.8808504 0.6754100 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 470.5594195978 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000816 0.000162 0.000773 Ang= 0.13 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) = -0.504198495582E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009806 0.000007470 -0.000000592 2 6 0.000002148 -0.000002962 -0.000001665 3 6 0.000000560 -0.000002643 -0.000001561 4 6 0.000005616 -0.000007455 0.000006981 5 1 -0.000000443 0.000000178 -0.000000385 6 1 -0.000000707 0.000000758 -0.000000021 7 6 -0.000000200 0.000002132 0.000002444 8 1 -0.000000067 0.000000430 0.000000298 9 1 -0.000002497 -0.000000297 -0.000003531 10 6 -0.000001343 0.000000314 -0.000000779 11 1 -0.000000039 0.000000076 -0.000000107 12 1 0.000001056 -0.000000163 0.000001363 13 1 0.000000352 -0.000000032 0.000000345 14 1 -0.000000433 -0.000001562 -0.000000147 15 6 0.000000144 0.000004215 -0.000002007 16 6 -0.000002365 -0.000002602 0.000003406 17 6 0.000002307 0.000003665 -0.000006735 18 6 0.000005790 -0.000000562 0.000001910 19 8 0.000000924 -0.000001318 -0.000000062 20 8 -0.000000197 -0.000000302 0.000000848 21 8 -0.000000022 0.000001374 0.000000319 22 1 -0.000000354 0.000000201 0.000000265 23 1 -0.000000424 -0.000000915 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009806 RMS 0.000002713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005275 RMS 0.000001168 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06032 0.00142 0.00420 0.00787 0.00916 Eigenvalues --- 0.01161 0.01324 0.01397 0.01981 0.02275 Eigenvalues --- 0.02626 0.02674 0.02919 0.03296 0.03682 Eigenvalues --- 0.03695 0.03826 0.04118 0.04316 0.04445 Eigenvalues --- 0.04541 0.04759 0.04930 0.05333 0.06770 Eigenvalues --- 0.06959 0.07363 0.07821 0.08164 0.08565 Eigenvalues --- 0.08961 0.09473 0.09790 0.10609 0.12252 Eigenvalues --- 0.13515 0.15128 0.16922 0.18334 0.28649 Eigenvalues --- 0.31110 0.32293 0.32367 0.33463 0.36487 Eigenvalues --- 0.38455 0.39402 0.39797 0.40539 0.41390 Eigenvalues --- 0.41407 0.41990 0.42875 0.43494 0.44000 Eigenvalues --- 0.46575 0.47927 0.48973 0.54471 0.61019 Eigenvalues --- 0.72945 1.19460 1.20705 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D61 1 -0.57166 -0.54527 -0.14033 0.13809 -0.13448 D37 D69 D24 D60 D36 1 0.13065 0.12686 -0.12422 -0.12301 0.12117 RFO step: Lambda0=5.736387754D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008996 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10143 0.00000 0.00000 0.00003 0.00003 4.10145 R2 2.66471 0.00000 0.00000 0.00001 0.00001 2.66472 R3 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R4 2.81229 -0.00001 0.00000 -0.00001 -0.00001 2.81228 R5 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.63500 0.00000 0.00000 -0.00002 -0.00002 2.63498 R8 4.10147 0.00000 0.00000 -0.00002 -0.00002 4.10145 R9 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R10 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R11 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.81228 -0.00001 0.00000 0.00000 0.00000 2.81228 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.63950 0.00000 0.00000 -0.00001 -0.00001 2.63949 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 A1 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A2 1.56420 0.00000 0.00000 0.00004 0.00004 1.56424 A3 1.73820 0.00000 0.00000 -0.00006 -0.00006 1.73815 A4 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A5 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A6 2.10154 0.00000 0.00000 0.00002 0.00002 2.10156 A7 1.74186 0.00000 0.00000 -0.00004 -0.00004 1.74182 A8 1.70265 0.00000 0.00000 0.00000 0.00000 1.70265 A9 1.61852 0.00000 0.00000 0.00001 0.00001 1.61853 A10 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02208 A11 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A12 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A13 1.74183 0.00000 0.00000 0.00000 0.00000 1.74183 A14 1.70262 0.00000 0.00000 0.00000 0.00000 1.70262 A15 1.61854 0.00000 0.00000 0.00001 0.00001 1.61854 A16 2.02209 0.00000 0.00000 0.00001 0.00001 2.02209 A17 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08906 A18 2.10281 0.00000 0.00000 0.00001 0.00001 2.10282 A19 1.87511 0.00000 0.00000 0.00005 0.00005 1.87516 A20 2.19880 0.00000 0.00000 -0.00001 -0.00001 2.19878 A21 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86727 A22 1.56423 0.00000 0.00000 -0.00001 -0.00001 1.56422 A23 1.73815 0.00000 0.00000 0.00001 0.00001 1.73816 A24 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A25 1.87298 0.00000 0.00000 0.00001 0.00001 1.87300 A26 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92415 A27 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A28 1.85502 0.00000 0.00000 0.00001 0.00001 1.85504 A29 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A30 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A31 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A32 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A33 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A34 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A35 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A36 1.85503 0.00000 0.00000 0.00000 0.00000 1.85504 A37 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A38 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A39 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A40 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A41 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A42 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A43 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A44 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02632 A46 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.07163 0.00000 0.00000 0.00003 0.00003 -1.07159 D2 -3.13102 0.00000 0.00000 0.00006 0.00006 -3.13096 D3 1.03612 0.00000 0.00000 0.00006 0.00006 1.03618 D4 2.97994 0.00000 0.00000 0.00002 0.00002 2.97997 D5 0.92055 0.00000 0.00000 0.00005 0.00005 0.92060 D6 -1.19550 0.00000 0.00000 0.00005 0.00005 -1.19544 D7 0.87135 0.00000 0.00000 0.00000 0.00000 0.87135 D8 -1.18804 0.00000 0.00000 0.00003 0.00003 -1.18801 D9 2.97909 0.00000 0.00000 0.00003 0.00003 2.97912 D10 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D11 -1.79208 0.00000 0.00000 -0.00010 -0.00010 -1.79218 D12 1.85307 0.00000 0.00000 -0.00005 -0.00005 1.85302 D13 1.79220 0.00000 0.00000 -0.00007 -0.00007 1.79214 D14 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D15 -2.63796 0.00000 0.00000 -0.00003 -0.00003 -2.63799 D16 -1.85308 0.00000 0.00000 0.00000 0.00000 -1.85308 D17 2.63798 0.00000 0.00000 -0.00002 -0.00002 2.63796 D18 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D19 1.20525 0.00000 0.00000 0.00004 0.00004 1.20529 D20 -1.93927 0.00000 0.00000 0.00004 0.00004 -1.93923 D21 -3.12870 0.00000 0.00000 -0.00003 -0.00003 -3.12873 D22 0.00997 0.00000 0.00000 -0.00003 -0.00003 0.00994 D23 -0.45710 0.00000 0.00000 0.00002 0.00002 -0.45707 D24 2.68157 0.00000 0.00000 0.00002 0.00002 2.68160 D25 -3.02493 0.00000 0.00000 0.00017 0.00017 -3.02476 D26 -1.01180 0.00000 0.00000 0.00018 0.00018 -1.01161 D27 1.15168 0.00000 0.00000 0.00015 0.00015 1.15183 D28 -1.22001 0.00000 0.00000 0.00014 0.00014 -1.21987 D29 0.79313 0.00000 0.00000 0.00015 0.00015 0.79328 D30 2.95660 0.00000 0.00000 0.00012 0.00012 2.95672 D31 1.53259 0.00000 0.00000 0.00018 0.00018 1.53277 D32 -2.73746 0.00000 0.00000 0.00019 0.00019 -2.73727 D33 -0.57398 0.00000 0.00000 0.00016 0.00016 -0.57382 D34 -1.19641 0.00000 0.00000 0.00000 0.00000 -1.19641 D35 1.77607 0.00000 0.00000 -0.00002 -0.00002 1.77605 D36 0.59971 0.00000 0.00000 -0.00004 -0.00004 0.59968 D37 -2.71099 0.00000 0.00000 -0.00006 -0.00006 -2.71104 D38 -2.94906 0.00000 0.00000 0.00000 0.00000 -2.94905 D39 0.02343 0.00000 0.00000 -0.00002 -0.00002 0.02341 D40 1.07159 0.00000 0.00000 0.00006 0.00006 1.07165 D41 -2.97996 0.00000 0.00000 0.00005 0.00005 -2.97991 D42 -0.87135 0.00000 0.00000 0.00005 0.00005 -0.87130 D43 3.13096 0.00000 0.00000 0.00006 0.00006 3.13102 D44 -0.92060 0.00000 0.00000 0.00006 0.00006 -0.92054 D45 1.18801 0.00000 0.00000 0.00005 0.00005 1.18806 D46 -1.03619 0.00000 0.00000 0.00007 0.00007 -1.03612 D47 1.19544 0.00000 0.00000 0.00007 0.00007 1.19550 D48 -2.97914 0.00000 0.00000 0.00006 0.00006 -2.97907 D49 -1.15191 0.00000 0.00000 0.00013 0.00013 -1.15178 D50 3.02468 0.00000 0.00000 0.00013 0.00013 3.02481 D51 1.01153 0.00000 0.00000 0.00013 0.00013 1.01166 D52 -2.95677 0.00000 0.00000 0.00012 0.00012 -2.95665 D53 1.21981 0.00000 0.00000 0.00013 0.00013 1.21995 D54 -0.79333 0.00000 0.00000 0.00013 0.00013 -0.79320 D55 0.57376 0.00000 0.00000 0.00013 0.00013 0.57388 D56 -1.53284 0.00000 0.00000 0.00013 0.00013 -1.53271 D57 2.73719 0.00000 0.00000 0.00013 0.00013 2.73733 D58 1.19641 0.00000 0.00000 0.00000 0.00000 1.19641 D59 -1.77604 0.00000 0.00000 -0.00001 -0.00001 -1.77605 D60 -0.59969 0.00000 0.00000 0.00000 0.00000 -0.59969 D61 2.71104 0.00000 0.00000 -0.00001 -0.00001 2.71103 D62 2.94903 0.00000 0.00000 0.00000 0.00000 2.94903 D63 -0.02343 0.00000 0.00000 -0.00001 -0.00001 -0.02344 D64 3.12877 0.00000 0.00000 0.00001 0.00001 3.12878 D65 -0.00988 0.00000 0.00000 -0.00002 -0.00002 -0.00990 D66 -1.20530 0.00000 0.00000 0.00006 0.00006 -1.20524 D67 1.93923 0.00000 0.00000 0.00004 0.00004 1.93926 D68 0.45705 0.00000 0.00000 0.00006 0.00006 0.45711 D69 -2.68160 0.00000 0.00000 0.00003 0.00003 -2.68157 D70 0.00015 0.00000 0.00000 -0.00020 -0.00020 -0.00004 D71 2.08854 0.00000 0.00000 -0.00021 -0.00021 2.08834 D72 -2.16537 0.00000 0.00000 -0.00020 -0.00020 -2.16557 D73 -2.08821 0.00000 0.00000 -0.00022 -0.00022 -2.08842 D74 0.00018 0.00000 0.00000 -0.00023 -0.00023 -0.00004 D75 2.02945 0.00000 0.00000 -0.00022 -0.00022 2.02923 D76 2.16572 0.00000 0.00000 -0.00023 -0.00023 2.16549 D77 -2.02907 0.00000 0.00000 -0.00024 -0.00024 -2.02932 D78 0.00020 0.00000 0.00000 -0.00024 -0.00024 -0.00004 D79 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D80 -2.97311 0.00000 0.00000 -0.00002 -0.00002 -2.97312 D81 2.97315 0.00000 0.00000 -0.00003 -0.00003 2.97311 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D83 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D84 -3.12315 0.00000 0.00000 -0.00003 -0.00003 -3.12318 D85 -0.01615 0.00000 0.00000 0.00002 0.00002 -0.01613 D86 3.12313 0.00000 0.00000 0.00002 0.00002 3.12316 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000483 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.941414D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1704 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4101 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4882 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,16) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3944 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(4,17) 1.4882 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1262 -DE/DX = 0.0 ! ! R15 R(7,9) 1.124 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1262 -DE/DX = 0.0 ! ! R18 R(10,12) 1.124 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3968 -DE/DX = 0.0 ! ! R20 R(15,22) 1.0995 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0995 -DE/DX = 0.0 ! ! R22 R(17,20) 1.2205 -DE/DX = 0.0 ! ! R23 R(17,21) 1.4096 -DE/DX = 0.0 ! ! R24 R(18,19) 1.2205 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.4419 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.6219 -DE/DX = 0.0 ! ! A3 A(2,1,18) 99.5917 -DE/DX = 0.0 ! ! A4 A(4,1,5) 125.9804 -DE/DX = 0.0 ! ! A5 A(4,1,18) 106.9856 -DE/DX = 0.0 ! ! A6 A(5,1,18) 120.4094 -DE/DX = 0.0 ! ! A7 A(1,2,7) 99.8015 -DE/DX = 0.0 ! ! A8 A(1,2,14) 97.5547 -DE/DX = 0.0 ! ! A9 A(1,2,16) 92.7346 -DE/DX = 0.0 ! ! A10 A(7,2,14) 115.8577 -DE/DX = 0.0 ! ! A11 A(7,2,16) 119.6932 -DE/DX = 0.0 ! ! A12 A(14,2,16) 120.4824 -DE/DX = 0.0 ! ! A13 A(4,3,10) 99.7996 -DE/DX = 0.0 ! ! A14 A(4,3,13) 97.5528 -DE/DX = 0.0 ! ! A15 A(4,3,15) 92.7353 -DE/DX = 0.0 ! ! A16 A(10,3,13) 115.8571 -DE/DX = 0.0 ! ! A17 A(10,3,15) 119.6954 -DE/DX = 0.0 ! ! A18 A(13,3,15) 120.482 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4361 -DE/DX = 0.0 ! ! A20 A(1,4,6) 125.9817 -DE/DX = 0.0 ! ! A21 A(1,4,17) 106.987 -DE/DX = 0.0 ! ! A22 A(3,4,6) 89.6237 -DE/DX = 0.0 ! ! A23 A(3,4,17) 99.5884 -DE/DX = 0.0 ! ! A24 A(6,4,17) 120.4102 -DE/DX = 0.0 ! ! A25 A(2,7,8) 107.314 -DE/DX = 0.0 ! ! A26 A(2,7,9) 110.247 -DE/DX = 0.0 ! ! A27 A(2,7,10) 113.5178 -DE/DX = 0.0 ! ! A28 A(8,7,9) 106.285 -DE/DX = 0.0 ! ! A29 A(8,7,10) 109.1559 -DE/DX = 0.0 ! ! A30 A(9,7,10) 110.0259 -DE/DX = 0.0 ! ! A31 A(3,10,7) 113.5172 -DE/DX = 0.0 ! ! A32 A(3,10,11) 107.3153 -DE/DX = 0.0 ! ! A33 A(3,10,12) 110.2457 -DE/DX = 0.0 ! ! A34 A(7,10,11) 109.1565 -DE/DX = 0.0 ! ! A35 A(7,10,12) 110.0254 -DE/DX = 0.0 ! ! A36 A(11,10,12) 106.2856 -DE/DX = 0.0 ! ! A37 A(3,15,16) 118.1166 -DE/DX = 0.0 ! ! A38 A(3,15,22) 120.7677 -DE/DX = 0.0 ! ! A39 A(16,15,22) 120.3947 -DE/DX = 0.0 ! ! A40 A(2,16,15) 118.1157 -DE/DX = 0.0 ! ! A41 A(2,16,23) 120.7678 -DE/DX = 0.0 ! ! A42 A(15,16,23) 120.3957 -DE/DX = 0.0 ! ! A43 A(4,17,20) 134.8496 -DE/DX = 0.0 ! ! A44 A(4,17,21) 109.0504 -DE/DX = 0.0 ! ! A45 A(20,17,21) 116.0997 -DE/DX = 0.0 ! ! A46 A(1,18,19) 134.8496 -DE/DX = 0.0 ! ! A47 A(1,18,21) 109.051 -DE/DX = 0.0 ! ! A48 A(19,18,21) 116.0992 -DE/DX = 0.0 ! ! A49 A(17,21,18) 107.9173 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -61.3998 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -179.3942 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 59.3652 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 170.7381 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 52.7437 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -68.4969 -DE/DX = 0.0 ! ! D7 D(18,1,2,7) 49.9245 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -68.0699 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 170.6894 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0025 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -102.6787 -DE/DX = 0.0 ! ! D12 D(2,1,4,17) 106.1733 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 102.6855 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0043 -DE/DX = 0.0 ! ! D15 D(5,1,4,17) -151.1438 -DE/DX = 0.0 ! ! D16 D(18,1,4,3) -106.1737 -DE/DX = 0.0 ! ! D17 D(18,1,4,6) 151.1451 -DE/DX = 0.0 ! ! D18 D(18,1,4,17) -0.003 -DE/DX = 0.0 ! ! D19 D(2,1,18,19) 69.0557 -DE/DX = 0.0 ! ! D20 D(2,1,18,21) -111.1118 -DE/DX = 0.0 ! ! D21 D(4,1,18,19) -179.2613 -DE/DX = 0.0 ! ! D22 D(4,1,18,21) 0.5712 -DE/DX = 0.0 ! ! D23 D(5,1,18,19) -26.1897 -DE/DX = 0.0 ! ! D24 D(5,1,18,21) 153.6427 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -173.3159 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) -57.9717 -DE/DX = 0.0 ! ! D27 D(1,2,7,10) 65.9862 -DE/DX = 0.0 ! ! D28 D(14,2,7,8) -69.9015 -DE/DX = 0.0 ! ! D29 D(14,2,7,9) 45.4427 -DE/DX = 0.0 ! ! D30 D(14,2,7,10) 169.4006 -DE/DX = 0.0 ! ! D31 D(16,2,7,8) 87.811 -DE/DX = 0.0 ! ! D32 D(16,2,7,9) -156.8447 -DE/DX = 0.0 ! ! D33 D(16,2,7,10) -32.8869 -DE/DX = 0.0 ! ! D34 D(1,2,16,15) -68.5494 -DE/DX = 0.0 ! ! D35 D(1,2,16,23) 101.7615 -DE/DX = 0.0 ! ! D36 D(7,2,16,15) 34.361 -DE/DX = 0.0 ! ! D37 D(7,2,16,23) -155.3281 -DE/DX = 0.0 ! ! D38 D(14,2,16,15) -168.9685 -DE/DX = 0.0 ! ! D39 D(14,2,16,23) 1.3424 -DE/DX = 0.0 ! ! D40 D(10,3,4,1) 61.3978 -DE/DX = 0.0 ! ! D41 D(10,3,4,6) -170.7393 -DE/DX = 0.0 ! ! D42 D(10,3,4,17) -49.9248 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) 179.3907 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) -52.7465 -DE/DX = 0.0 ! ! D45 D(13,3,4,17) 68.068 -DE/DX = 0.0 ! ! D46 D(15,3,4,1) -59.3692 -DE/DX = 0.0 ! ! D47 D(15,3,4,6) 68.4936 -DE/DX = 0.0 ! ! D48 D(15,3,4,17) -170.6919 -DE/DX = 0.0 ! ! D49 D(4,3,10,7) -65.9995 -DE/DX = 0.0 ! ! D50 D(4,3,10,11) 173.3013 -DE/DX = 0.0 ! ! D51 D(4,3,10,12) 57.9563 -DE/DX = 0.0 ! ! D52 D(13,3,10,7) -169.4106 -DE/DX = 0.0 ! ! D53 D(13,3,10,11) 69.8902 -DE/DX = 0.0 ! ! D54 D(13,3,10,12) -45.4547 -DE/DX = 0.0 ! ! D55 D(15,3,10,7) 32.8738 -DE/DX = 0.0 ! ! D56 D(15,3,10,11) -87.8254 -DE/DX = 0.0 ! ! D57 D(15,3,10,12) 156.8297 -DE/DX = 0.0 ! ! D58 D(4,3,15,16) 68.5495 -DE/DX = 0.0 ! ! D59 D(4,3,15,22) -101.7598 -DE/DX = 0.0 ! ! D60 D(10,3,15,16) -34.3596 -DE/DX = 0.0 ! ! D61 D(10,3,15,22) 155.3312 -DE/DX = 0.0 ! ! D62 D(13,3,15,16) 168.9668 -DE/DX = 0.0 ! ! D63 D(13,3,15,22) -1.3425 -DE/DX = 0.0 ! ! D64 D(1,4,17,20) 179.2654 -DE/DX = 0.0 ! ! D65 D(1,4,17,21) -0.5662 -DE/DX = 0.0 ! ! D66 D(3,4,17,20) -69.0587 -DE/DX = 0.0 ! ! D67 D(3,4,17,21) 111.1096 -DE/DX = 0.0 ! ! D68 D(6,4,17,20) 26.187 -DE/DX = 0.0 ! ! D69 D(6,4,17,21) -153.6446 -DE/DX = 0.0 ! ! D70 D(2,7,10,3) 0.0088 -DE/DX = 0.0 ! ! D71 D(2,7,10,11) 119.6647 -DE/DX = 0.0 ! ! D72 D(2,7,10,12) -124.0667 -DE/DX = 0.0 ! ! D73 D(8,7,10,3) -119.6454 -DE/DX = 0.0 ! ! D74 D(8,7,10,11) 0.0105 -DE/DX = 0.0 ! ! D75 D(8,7,10,12) 116.2791 -DE/DX = 0.0 ! ! D76 D(9,7,10,3) 124.0868 -DE/DX = 0.0 ! ! D77 D(9,7,10,11) -116.2573 -DE/DX = 0.0 ! ! D78 D(9,7,10,12) 0.0113 -DE/DX = 0.0 ! ! D79 D(3,15,16,2) 0.0018 -DE/DX = 0.0 ! ! D80 D(3,15,16,23) -170.3465 -DE/DX = 0.0 ! ! D81 D(22,15,16,2) 170.3487 -DE/DX = 0.0 ! ! D82 D(22,15,16,23) 0.0003 -DE/DX = 0.0 ! ! D83 D(4,17,21,18) 0.9235 -DE/DX = 0.0 ! ! D84 D(20,17,21,18) -178.9435 -DE/DX = 0.0 ! ! D85 D(1,18,21,17) -0.9254 -DE/DX = 0.0 ! ! D86 D(19,18,21,17) 178.9424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266121 0.704630 -1.078311 2 6 0 1.401190 1.355309 0.149388 3 6 0 1.400604 -1.355686 0.150624 4 6 0 -0.266434 -0.705475 -1.077733 5 1 0 0.089268 1.346119 -1.888200 6 1 0 0.088725 -1.347804 -1.887056 7 6 0 1.001085 0.761528 1.455808 8 1 0 1.731068 1.131192 2.229582 9 1 0 -0.008423 1.146869 1.765352 10 6 0 1.000642 -0.760551 1.456470 11 1 0 1.730264 -1.129978 2.230696 12 1 0 -0.009157 -1.145029 1.766153 13 1 0 1.241160 -2.441525 0.048229 14 1 0 1.242204 2.441123 0.046012 15 6 0 2.333849 -0.699136 -0.650801 16 6 0 2.334143 0.697627 -0.651458 17 6 0 -1.396396 -1.139652 -0.212053 18 6 0 -1.395945 1.139986 -0.213037 19 8 0 -1.855375 2.219183 0.124548 20 8 0 -1.856229 -2.218381 0.126474 21 8 0 -2.046467 0.000516 0.302230 22 1 0 2.939512 -1.255898 -1.380227 23 1 0 2.940031 1.253462 -1.381403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170381 0.000000 3 C 2.921156 2.710995 0.000000 4 C 1.410105 2.921237 2.170403 0.000000 5 H 1.092579 2.423425 3.629897 2.234372 0.000000 6 H 2.234384 3.629944 2.423474 1.092578 2.693923 7 C 2.833868 1.489763 2.519070 3.190224 3.515046 8 H 3.887528 2.118078 3.258195 4.278048 4.438224 9 H 2.889361 2.154483 3.294766 3.403070 3.660285 10 C 3.190072 2.519081 1.489761 2.833849 4.056535 11 H 4.277951 3.258340 2.118093 3.887507 5.078309 12 H 3.402682 3.294647 2.154468 2.889133 4.423777 13 H 3.665962 3.801551 1.102249 2.560176 4.407137 14 H 2.560186 1.102250 3.801551 3.666043 2.503891 15 C 2.985493 2.393930 1.394377 2.635106 3.279080 16 C 2.635076 1.394382 2.393935 2.985533 2.643773 17 C 2.330086 3.765894 2.828677 1.488195 3.346001 18 C 1.488200 2.828725 3.765809 2.330069 2.248226 19 O 2.503292 3.369290 4.835470 3.538904 2.931728 20 O 3.538919 4.835552 3.369241 2.503288 4.533159 21 O 2.360360 3.707447 3.707366 2.360347 3.342154 22 H 3.769736 3.394784 2.172948 3.266888 3.892611 23 H 3.266878 2.172953 3.394789 3.769757 2.896943 6 7 8 9 10 6 H 0.000000 7 C 4.056651 0.000000 8 H 5.078329 1.126168 0.000000 9 H 4.424129 1.124016 1.800440 0.000000 10 C 3.515057 1.522079 2.170235 2.179879 0.000000 11 H 4.438240 2.170241 2.261171 2.902345 1.126166 12 H 3.660141 2.179876 2.902470 2.291898 1.124019 13 H 2.503929 3.506916 4.214572 4.169717 2.206052 14 H 4.407180 2.206060 2.592853 2.489034 3.506916 15 C 2.643800 2.889222 3.465553 3.838199 2.494355 16 C 3.279085 2.494333 2.975243 3.395645 2.889268 17 C 2.248231 3.484847 4.571580 3.326376 2.945077 18 C 3.345995 2.945170 3.967956 2.416462 3.484670 19 O 4.533152 3.472229 4.298543 2.693201 4.337011 20 O 2.931732 4.337191 5.339608 4.174353 3.472156 21 O 3.342152 3.346259 4.388950 2.758347 3.346097 22 H 2.896949 3.983792 4.493246 4.935411 3.471518 23 H 3.892585 3.471495 3.809955 4.313561 3.983842 11 12 13 14 15 11 H 0.000000 12 H 1.800447 0.000000 13 H 2.592786 2.489067 0.000000 14 H 4.214713 4.169565 4.882648 0.000000 15 C 2.975393 3.395609 2.172218 3.396831 0.000000 16 C 3.465778 3.838135 3.396829 2.172228 1.396763 17 C 3.967760 2.416146 2.952850 4.455418 3.781703 18 C 4.571406 3.325909 4.455312 2.952947 4.181552 19 O 5.339433 4.173885 5.596120 3.106513 5.164044 20 O 4.298291 2.693011 3.106402 5.596225 4.524270 21 O 4.388701 2.757894 4.103239 4.103360 4.537064 22 H 3.810105 4.313542 2.516068 4.310797 1.099488 23 H 4.493503 4.935339 4.310793 2.516082 2.171146 16 17 18 19 20 16 C 0.000000 17 C 4.181578 0.000000 18 C 3.781727 2.279638 0.000000 19 O 4.524310 3.406719 1.220535 0.000000 20 O 5.164059 1.220534 3.406722 4.437565 0.000000 21 O 4.537095 1.409632 1.409634 2.233959 2.233962 22 H 2.171137 4.492020 5.089085 6.109949 5.118169 23 H 1.099487 5.089103 4.492065 5.118244 6.109950 21 22 23 21 O 0.000000 22 H 5.410104 0.000000 23 H 5.410143 2.509359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292039 0.705043 -1.099805 2 6 0 1.370721 1.355459 0.134189 3 6 0 1.370551 -1.355536 0.134278 4 6 0 -0.292135 -0.705062 -1.099824 5 1 0 0.066176 1.346929 -1.908133 6 1 0 0.066047 -1.346994 -1.908128 7 6 0 0.965986 0.761064 1.438903 8 1 0 1.693109 1.130514 2.215468 9 1 0 -0.044694 1.146119 1.744958 10 6 0 0.965777 -0.761015 1.438921 11 1 0 1.692653 -1.130657 2.215624 12 1 0 -0.045075 -1.145779 1.744788 13 1 0 1.211647 -2.441356 0.030849 14 1 0 1.211941 2.441292 0.030698 15 6 0 2.306586 -0.698504 -0.663490 16 6 0 2.306665 0.698260 -0.663556 17 6 0 -1.425153 -1.139778 -0.238419 18 6 0 -1.425053 1.139860 -0.238438 19 8 0 -1.885868 2.218843 0.097938 20 8 0 -1.886040 -2.218722 0.097987 21 8 0 -2.077256 0.000072 0.273991 22 1 0 2.914969 -1.254864 -1.390956 23 1 0 2.915102 1.254496 -1.391070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200801 0.8808504 0.6754100 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 1 1 C 1S 0.27311 0.05625 -0.06789 -0.09398 0.48717 2 1PX -0.05310 0.06864 0.03168 0.02324 -0.03965 3 1PY -0.05240 -0.01356 -0.04504 0.05796 -0.11730 4 1PZ 0.06038 0.00235 -0.02502 -0.00878 -0.00357 5 2 C 1S 0.15883 0.32831 -0.02938 0.04130 -0.06109 6 1PX -0.00919 0.03552 0.00917 0.00893 -0.03842 7 1PY -0.04355 -0.09160 -0.00105 -0.00709 0.01828 8 1PZ -0.00189 0.00635 0.00086 0.00639 -0.06216 9 3 C 1S 0.15883 0.32831 0.02936 0.04129 -0.06106 10 1PX -0.00919 0.03553 -0.00917 0.00893 -0.03842 11 1PY 0.04355 0.09159 -0.00106 0.00709 -0.01828 12 1PZ -0.00189 0.00635 -0.00085 0.00639 -0.06216 13 4 C 1S 0.27311 0.05625 0.06788 -0.09398 0.48717 14 1PX -0.05309 0.06863 -0.03168 0.02323 -0.03963 15 1PY 0.05240 0.01355 -0.04504 -0.05797 0.11730 16 1PZ 0.06038 0.00236 0.02502 -0.00879 -0.00356 17 5 H 1S 0.07163 0.03081 -0.02593 -0.01434 0.15379 18 6 H 1S 0.07163 0.03081 0.02592 -0.01434 0.15379 19 7 C 1S 0.14551 0.29657 -0.01738 0.04393 -0.18412 20 1PX -0.00085 0.03293 0.00403 0.00629 -0.02034 21 1PY -0.01974 -0.04303 -0.00900 -0.00424 0.03334 22 1PZ -0.03934 -0.07026 0.00615 -0.00608 -0.00337 23 8 H 1S 0.04081 0.09350 -0.00488 0.01565 -0.07088 24 9 H 1S 0.05887 0.07906 -0.01736 0.01416 -0.05513 25 10 C 1S 0.14552 0.29657 0.01736 0.04392 -0.18411 26 1PX -0.00085 0.03295 -0.00404 0.00629 -0.02035 27 1PY 0.01974 0.04302 -0.00901 0.00424 -0.03335 28 1PZ -0.03934 -0.07026 -0.00614 -0.00608 -0.00337 29 11 H 1S 0.04081 0.09350 0.00488 0.01565 -0.07087 30 12 H 1S 0.05889 0.07906 0.01736 0.01416 -0.05512 31 13 H 1S 0.04655 0.08599 0.01501 0.01391 -0.00849 32 14 H 1S 0.04654 0.08599 -0.01501 0.01391 -0.00850 33 15 C 1S 0.13697 0.34564 0.00924 0.04427 -0.05553 34 1PX -0.03831 -0.06828 -0.00477 -0.00450 -0.01090 35 1PY 0.02056 0.05537 -0.00571 0.00646 -0.01006 36 1PZ 0.02402 0.05969 0.00219 0.00924 -0.03138 37 16 C 1S 0.13696 0.34564 -0.00927 0.04427 -0.05555 38 1PX -0.03831 -0.06829 0.00477 -0.00450 -0.01090 39 1PY -0.02056 -0.05536 -0.00571 -0.00646 0.01005 40 1PZ 0.02402 0.05970 -0.00219 0.00924 -0.03139 41 17 C 1S 0.37145 -0.16132 0.33439 0.05818 0.08511 42 1PX -0.02022 0.07448 -0.07370 -0.03925 0.16340 43 1PY 0.06833 0.00105 -0.17588 -0.29554 -0.00665 44 1PZ 0.02465 -0.03760 0.05564 0.02951 -0.13812 45 18 C 1S 0.37144 -0.16134 -0.33438 0.05818 0.08511 46 1PX -0.02023 0.07448 0.07369 -0.03923 0.16340 47 1PY -0.06833 -0.00107 -0.17588 0.29554 0.00663 48 1PZ 0.02465 -0.03761 -0.05563 0.02951 -0.13812 49 19 O 1S 0.22133 -0.18464 -0.54543 0.50953 -0.06029 50 1PX 0.03587 -0.01475 -0.06993 0.05916 0.02654 51 1PY -0.09494 0.06419 0.15915 -0.09967 0.01851 52 1PZ -0.02352 0.01542 0.05009 -0.04227 -0.02491 53 20 O 1S 0.22134 -0.18460 0.54544 0.50952 -0.06029 54 1PX 0.03587 -0.01475 0.06994 0.05917 0.02654 55 1PY 0.09494 -0.06418 0.15914 0.09967 -0.01852 56 1PZ -0.02352 0.01542 -0.05009 -0.04227 -0.02491 57 21 O 1S 0.48284 -0.29351 0.00000 -0.46088 -0.46406 58 1PX 0.11875 -0.04258 0.00000 -0.08632 0.01291 59 1PY -0.00001 0.00000 -0.12222 0.00001 0.00000 60 1PZ -0.08890 0.04144 0.00000 0.06764 -0.01592 61 22 H 1S 0.03400 0.08966 0.00313 0.01203 -0.01242 62 23 H 1S 0.03400 0.08966 -0.00314 0.01203 -0.01243 6 7 8 9 10 O O O O O Eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 1 1 C 1S -0.06304 -0.10680 -0.32418 -0.06515 -0.00558 2 1PX 0.03008 -0.02439 0.09615 -0.01929 0.08779 3 1PY 0.01494 -0.05912 -0.16922 -0.03751 0.03620 4 1PZ -0.02239 -0.02560 -0.04772 0.02035 0.00680 5 2 C 1S 0.02158 -0.48296 0.08469 -0.03547 0.39326 6 1PX 0.11634 -0.02880 0.06297 -0.15132 -0.02177 7 1PY -0.01738 0.00500 -0.00398 0.00422 0.10851 8 1PZ -0.16418 -0.00805 0.02512 0.26031 -0.01715 9 3 C 1S 0.02144 0.48297 -0.08469 0.03546 0.39326 10 1PX 0.11635 0.02883 -0.06296 0.15135 -0.02177 11 1PY 0.01735 0.00500 -0.00397 0.00419 -0.10851 12 1PZ -0.16418 0.00800 -0.02512 -0.26030 -0.01715 13 4 C 1S -0.06307 0.10674 0.32418 0.06517 -0.00559 14 1PX 0.03007 0.02439 -0.09617 0.01928 0.08779 15 1PY -0.01493 -0.05913 -0.16922 -0.03751 -0.03621 16 1PZ -0.02240 0.02560 0.04772 -0.02036 0.00680 17 5 H 1S -0.00317 -0.05879 -0.14623 -0.05727 0.02579 18 6 H 1S -0.00319 0.05877 0.14623 0.05728 0.02579 19 7 C 1S -0.41526 -0.24683 0.05589 0.37845 -0.17219 20 1PX 0.02439 -0.02881 0.02449 -0.01381 0.04443 21 1PY 0.07960 -0.12405 0.02776 0.17814 0.15656 22 1PZ -0.02799 0.08478 -0.00864 0.01158 -0.17745 23 8 H 1S -0.14607 -0.09325 0.03097 0.17954 -0.09279 24 9 H 1S -0.15774 -0.09055 0.00599 0.19074 -0.08907 25 10 C 1S -0.41534 0.24672 -0.05589 -0.37844 -0.17220 26 1PX 0.02436 0.02880 -0.02448 0.01386 0.04441 27 1PY -0.07956 -0.12408 0.02775 0.17815 -0.15657 28 1PZ -0.02796 -0.08478 0.00864 -0.01158 -0.17744 29 11 H 1S -0.14610 0.09321 -0.03097 -0.17954 -0.09280 30 12 H 1S -0.15777 0.09050 -0.00599 -0.19074 -0.08907 31 13 H 1S -0.00033 0.18257 -0.02195 0.01377 0.22346 32 14 H 1S -0.00027 -0.18257 0.02195 -0.01378 0.22347 33 15 C 1S 0.42655 0.24620 -0.07554 0.29951 -0.21355 34 1PX 0.00278 -0.07650 0.00467 -0.02637 -0.16771 35 1PY 0.09928 -0.14726 0.04462 -0.17321 -0.22321 36 1PZ 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0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.25758 52 1PZ 0.00000 1.50868 53 20 O 1S 0.00000 0.00000 1.91063 54 1PX 0.00000 0.00000 0.00000 1.58631 55 1PY 0.00000 0.00000 0.00000 0.00000 1.25762 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.50869 57 21 O 1S 0.00000 1.88356 58 1PX 0.00000 0.00000 1.53771 59 1PY 0.00000 0.00000 0.00000 1.19062 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.65264 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.85992 62 23 H 1S 0.00000 0.85992 Gross orbital populations: 1 1 1 C 1S 1.24874 2 1PX 0.97889 3 1PY 0.95408 4 1PZ 1.02347 5 2 C 1S 1.24748 6 1PX 0.90297 7 1PY 0.99782 8 1PZ 0.93244 9 3 C 1S 1.24748 10 1PX 0.90298 11 1PY 0.99782 12 1PZ 0.93244 13 4 C 1S 1.24874 14 1PX 0.97889 15 1PY 0.95409 16 1PZ 1.02347 17 5 H 1S 0.82938 18 6 H 1S 0.82938 19 7 C 1S 1.21365 20 1PX 1.03864 21 1PY 0.94819 22 1PZ 0.95105 23 8 H 1S 0.89710 24 9 H 1S 0.89250 25 10 C 1S 1.21365 26 1PX 1.03863 27 1PY 0.94818 28 1PZ 0.95105 29 11 H 1S 0.89710 30 12 H 1S 0.89251 31 13 H 1S 0.86189 32 14 H 1S 0.86189 33 15 C 1S 1.22226 34 1PX 0.96450 35 1PY 0.94531 36 1PZ 1.01690 37 16 C 1S 1.22226 38 1PX 0.96450 39 1PY 0.94531 40 1PZ 1.01690 41 17 C 1S 1.23800 42 1PX 0.81535 43 1PY 0.83821 44 1PZ 0.78573 45 18 C 1S 1.23801 46 1PX 0.81535 47 1PY 0.83821 48 1PZ 0.78573 49 19 O 1S 1.91063 50 1PX 1.58636 51 1PY 1.25758 52 1PZ 1.50868 53 20 O 1S 1.91063 54 1PX 1.58631 55 1PY 1.25762 56 1PZ 1.50869 57 21 O 1S 1.88356 58 1PX 1.53771 59 1PY 1.19062 60 1PZ 1.65264 61 22 H 1S 0.85992 62 23 H 1S 0.85992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.205179 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080714 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080718 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205193 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829380 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829377 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897104 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897098 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148968 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148966 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677297 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677300 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263256 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263258 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264536 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859922 Mulliken charges: 1 1 C -0.205179 2 C -0.080714 3 C -0.080718 4 C -0.205193 5 H 0.170620 6 H 0.170623 7 C -0.151513 8 H 0.102896 9 H 0.107496 10 C -0.151512 11 H 0.102902 12 H 0.107494 13 H 0.138112 14 H 0.138113 15 C -0.148968 16 C -0.148966 17 C 0.322703 18 C 0.322700 19 O -0.263256 20 O -0.263258 21 O -0.264536 22 H 0.140076 23 H 0.140078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034560 2 C 0.057399 3 C 0.057394 4 C -0.034570 7 C 0.058879 10 C 0.058884 15 C -0.008891 16 C -0.008889 17 C 0.322703 18 C 0.322700 19 O -0.263256 20 O -0.263258 21 O -0.264536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0002 Z= -1.7787 Tot= 5.5640 N-N= 4.705594195978D+02 E-N=-8.432703538401D+02 KE=-4.715045716936D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555557 -1.376119 2 O -1.456666 -1.327812 3 O -1.444572 -1.217897 4 O -1.369116 -1.145830 5 O -1.232384 -1.113426 6 O -1.190123 -1.112239 7 O -1.181082 -1.101750 8 O -0.971645 -0.881518 9 O -0.892348 -0.842378 10 O -0.869470 -0.816808 11 O -0.832270 -0.754368 12 O -0.810288 -0.749300 13 O -0.679675 -0.639163 14 O -0.664242 -0.629680 15 O -0.654384 -0.615131 16 O -0.646805 -0.643077 17 O -0.632040 -0.595786 18 O -0.590503 -0.525196 19 O -0.583288 -0.553998 20 O -0.570264 -0.509087 21 O -0.555321 -0.523291 22 O -0.548267 -0.514525 23 O -0.542761 -0.508643 24 O -0.529829 -0.514935 25 O -0.523253 -0.511968 26 O -0.480190 -0.473183 27 O -0.469640 -0.493683 28 O -0.455372 -0.453520 29 O -0.455303 -0.425555 30 O -0.445453 -0.442837 31 O -0.432451 -0.396186 32 O -0.425437 -0.394447 33 O -0.366693 -0.382894 34 O -0.342745 -0.388997 35 V -0.040450 -0.296902 36 V -0.020121 -0.296946 37 V 0.033847 -0.254347 38 V 0.052596 -0.227817 39 V 0.063099 -0.248697 40 V 0.067018 -0.244164 41 V 0.093146 -0.254174 42 V 0.106062 -0.202544 43 V 0.115639 -0.250962 44 V 0.118897 -0.254755 45 V 0.123463 -0.291251 46 V 0.127543 -0.301552 47 V 0.132486 -0.283547 48 V 0.138319 -0.200429 49 V 0.143073 -0.212378 50 V 0.146726 -0.270026 51 V 0.147400 -0.259348 52 V 0.154501 -0.248407 53 V 0.155344 -0.274841 54 V 0.157695 -0.249800 55 V 0.158961 -0.262717 56 V 0.163875 -0.209442 57 V 0.175670 -0.215838 58 V 0.181712 -0.167724 59 V 0.190906 -0.185497 60 V 0.195319 -0.111870 61 V 0.226270 -0.079684 62 V 0.229791 -0.088317 Total kinetic energy from orbitals=-4.715045716936D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|JS4913|09-Feb-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity pop=full gfp rint||Title Card Required||0,1|C,-0.2661208991,0.7046300056,-1.0783109 741|C,1.4011903689,1.3553088499,0.1493880719|C,1.4006040075,-1.3556858 577,0.1506241108|C,-0.2664338942,-0.7054749724,-1.0777332178|H,0.08926 80908,1.3461186506,-1.8881999726|H,0.0887246235,-1.3478043607,-1.88705 56665|C,1.0010847838,0.7615276714,1.4558080601|H,1.7310680207,1.131192 2584,2.2295824101|H,-0.0084228387,1.1468689711,1.7653524671|C,1.000641 8991,-0.7605512441,1.456470306|H,1.7302642688,-1.1299778487,2.23069560 52|H,-0.0091565096,-1.145029078,1.7661529171|H,1.2411601016,-2.4415249 241,0.0482290016|H,1.2422040387,2.441122671,0.0460121132|C,2.333848969 ,-0.6991361037,-0.6508010274|C,2.3341433601,0.6976270492,-0.6514580264 |C,-1.3963956915,-1.1396518159,-0.2120529044|C,-1.3959454444,1.1399858 859,-0.2130365751|O,-1.8553752357,2.2191830895,0.1245475829|O,-1.85622 90594,-2.2183811802,0.1264737818|O,-2.0464666816,0.0005157896,0.302229 7838|H,2.9395124794,-1.2558976086,-1.3802270533|H,2.9400310222,1.25346 15018,-1.381402634||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|R MSD=8.196e-009|RMSF=2.713e-006|Dipole=2.0716158,-0.0006785,-0.7072912| PG=C01 [X(C10H10O3)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 15:15:11 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=1,24=100,25=1,41=700000,70=2,71=2,116=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=3,18=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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2661208991,0.7046300056,-1.0783109741 C,0,1.4011903689,1.3553088499,0.1493880719 C,0,1.4006040075,-1.3556858577,0.1506241108 C,0,-0.2664338942,-0.7054749724,-1.0777332178 H,0,0.0892680908,1.3461186506,-1.8881999726 H,0,0.0887246235,-1.3478043607,-1.8870556665 C,0,1.0010847838,0.7615276714,1.4558080601 H,0,1.7310680207,1.1311922584,2.2295824101 H,0,-0.0084228387,1.1468689711,1.7653524671 C,0,1.0006418991,-0.7605512441,1.456470306 H,0,1.7302642688,-1.1299778487,2.2306956052 H,0,-0.0091565096,-1.145029078,1.7661529171 H,0,1.2411601016,-2.4415249241,0.0482290016 H,0,1.2422040387,2.441122671,0.0460121132 C,0,2.333848969,-0.6991361037,-0.6508010274 C,0,2.3341433601,0.6976270492,-0.6514580264 C,0,-1.3963956915,-1.1396518159,-0.2120529044 C,0,-1.3959454444,1.1399858859,-0.2130365751 O,0,-1.8553752357,2.2191830895,0.1245475829 O,0,-1.8562290594,-2.2183811802,0.1264737818 O,0,-2.0464666816,0.0005157896,0.3022297838 H,0,2.9395124794,-1.2558976086,-1.3802270533 H,0,2.9400310222,1.2534615018,-1.381402634 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1704 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4101 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.4882 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3944 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.4882 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.124 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.124 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3968 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.4419 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 89.6219 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 99.5917 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 125.9804 calculate D2E/DX2 analytically ! ! A5 A(4,1,18) 106.9856 calculate D2E/DX2 analytically ! ! A6 A(5,1,18) 120.4094 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 99.8015 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 97.5547 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 92.7346 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 115.8577 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 119.6932 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 120.4824 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 99.7996 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 97.5528 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 92.7353 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 115.8571 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 119.6954 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.482 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.4361 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 125.9817 calculate D2E/DX2 analytically ! ! A21 A(1,4,17) 106.987 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 89.6237 calculate D2E/DX2 analytically ! ! A23 A(3,4,17) 99.5884 calculate D2E/DX2 analytically ! ! A24 A(6,4,17) 120.4102 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 107.314 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 110.247 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 113.5178 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 106.285 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.1559 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.0259 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 113.5172 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 107.3153 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 110.2457 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 109.1565 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 110.0254 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 106.2856 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 118.1166 calculate D2E/DX2 analytically ! ! A38 A(3,15,22) 120.7677 calculate D2E/DX2 analytically ! ! A39 A(16,15,22) 120.3947 calculate D2E/DX2 analytically ! ! A40 A(2,16,15) 118.1157 calculate D2E/DX2 analytically ! ! A41 A(2,16,23) 120.7678 calculate D2E/DX2 analytically ! ! A42 A(15,16,23) 120.3957 calculate D2E/DX2 analytically ! ! A43 A(4,17,20) 134.8496 calculate D2E/DX2 analytically ! ! A44 A(4,17,21) 109.0504 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 116.0997 calculate D2E/DX2 analytically ! ! A46 A(1,18,19) 134.8496 calculate D2E/DX2 analytically ! ! A47 A(1,18,21) 109.051 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 116.0992 calculate D2E/DX2 analytically ! ! A49 A(17,21,18) 107.9173 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -61.3998 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -179.3942 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 59.3652 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 170.7381 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 52.7437 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -68.4969 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,7) 49.9245 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -68.0699 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,16) 170.6894 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0025 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -102.6787 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,17) 106.1733 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 102.6855 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0043 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,17) -151.1438 calculate D2E/DX2 analytically ! ! D16 D(18,1,4,3) -106.1737 calculate D2E/DX2 analytically ! ! D17 D(18,1,4,6) 151.1451 calculate D2E/DX2 analytically ! ! D18 D(18,1,4,17) -0.003 calculate D2E/DX2 analytically ! ! D19 D(2,1,18,19) 69.0557 calculate D2E/DX2 analytically ! ! D20 D(2,1,18,21) -111.1118 calculate D2E/DX2 analytically ! ! D21 D(4,1,18,19) -179.2613 calculate D2E/DX2 analytically ! ! D22 D(4,1,18,21) 0.5712 calculate D2E/DX2 analytically ! ! D23 D(5,1,18,19) -26.1897 calculate D2E/DX2 analytically ! ! D24 D(5,1,18,21) 153.6427 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -173.3159 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,9) -57.9717 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,10) 65.9862 calculate D2E/DX2 analytically ! ! D28 D(14,2,7,8) -69.9015 calculate D2E/DX2 analytically ! ! D29 D(14,2,7,9) 45.4427 calculate D2E/DX2 analytically ! ! D30 D(14,2,7,10) 169.4006 calculate D2E/DX2 analytically ! ! D31 D(16,2,7,8) 87.811 calculate D2E/DX2 analytically ! ! D32 D(16,2,7,9) -156.8447 calculate D2E/DX2 analytically ! ! D33 D(16,2,7,10) -32.8869 calculate D2E/DX2 analytically ! ! D34 D(1,2,16,15) -68.5494 calculate D2E/DX2 analytically ! ! D35 D(1,2,16,23) 101.7615 calculate D2E/DX2 analytically ! ! D36 D(7,2,16,15) 34.361 calculate D2E/DX2 analytically ! ! D37 D(7,2,16,23) -155.3281 calculate D2E/DX2 analytically ! ! D38 D(14,2,16,15) -168.9685 calculate D2E/DX2 analytically ! ! D39 D(14,2,16,23) 1.3424 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,1) 61.3978 calculate D2E/DX2 analytically ! ! D41 D(10,3,4,6) -170.7393 calculate D2E/DX2 analytically ! ! D42 D(10,3,4,17) -49.9248 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) 179.3907 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) -52.7465 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,17) 68.068 calculate D2E/DX2 analytically ! ! D46 D(15,3,4,1) -59.3692 calculate D2E/DX2 analytically ! ! D47 D(15,3,4,6) 68.4936 calculate D2E/DX2 analytically ! ! D48 D(15,3,4,17) -170.6919 calculate D2E/DX2 analytically ! ! D49 D(4,3,10,7) -65.9995 calculate D2E/DX2 analytically ! ! D50 D(4,3,10,11) 173.3013 calculate D2E/DX2 analytically ! ! D51 D(4,3,10,12) 57.9563 calculate D2E/DX2 analytically ! ! D52 D(13,3,10,7) -169.4106 calculate D2E/DX2 analytically ! ! D53 D(13,3,10,11) 69.8902 calculate D2E/DX2 analytically ! ! D54 D(13,3,10,12) -45.4547 calculate D2E/DX2 analytically ! ! D55 D(15,3,10,7) 32.8738 calculate D2E/DX2 analytically ! ! D56 D(15,3,10,11) -87.8254 calculate D2E/DX2 analytically ! ! D57 D(15,3,10,12) 156.8297 calculate D2E/DX2 analytically ! ! D58 D(4,3,15,16) 68.5495 calculate D2E/DX2 analytically ! ! D59 D(4,3,15,22) -101.7598 calculate D2E/DX2 analytically ! ! D60 D(10,3,15,16) -34.3596 calculate D2E/DX2 analytically ! ! D61 D(10,3,15,22) 155.3312 calculate D2E/DX2 analytically ! ! D62 D(13,3,15,16) 168.9668 calculate D2E/DX2 analytically ! ! D63 D(13,3,15,22) -1.3425 calculate D2E/DX2 analytically ! ! D64 D(1,4,17,20) 179.2654 calculate D2E/DX2 analytically ! ! D65 D(1,4,17,21) -0.5662 calculate D2E/DX2 analytically ! ! D66 D(3,4,17,20) -69.0587 calculate D2E/DX2 analytically ! ! D67 D(3,4,17,21) 111.1096 calculate D2E/DX2 analytically ! ! D68 D(6,4,17,20) 26.187 calculate D2E/DX2 analytically ! ! D69 D(6,4,17,21) -153.6446 calculate D2E/DX2 analytically ! ! D70 D(2,7,10,3) 0.0088 calculate D2E/DX2 analytically ! ! D71 D(2,7,10,11) 119.6647 calculate D2E/DX2 analytically ! ! D72 D(2,7,10,12) -124.0667 calculate D2E/DX2 analytically ! ! D73 D(8,7,10,3) -119.6454 calculate D2E/DX2 analytically ! ! D74 D(8,7,10,11) 0.0105 calculate D2E/DX2 analytically ! ! D75 D(8,7,10,12) 116.2791 calculate D2E/DX2 analytically ! ! D76 D(9,7,10,3) 124.0868 calculate D2E/DX2 analytically ! ! D77 D(9,7,10,11) -116.2573 calculate D2E/DX2 analytically ! ! D78 D(9,7,10,12) 0.0113 calculate D2E/DX2 analytically ! ! D79 D(3,15,16,2) 0.0018 calculate D2E/DX2 analytically ! ! D80 D(3,15,16,23) -170.3465 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,2) 170.3487 calculate D2E/DX2 analytically ! ! D82 D(22,15,16,23) 0.0003 calculate D2E/DX2 analytically ! ! D83 D(4,17,21,18) 0.9235 calculate D2E/DX2 analytically ! ! D84 D(20,17,21,18) -178.9435 calculate D2E/DX2 analytically ! ! D85 D(1,18,21,17) -0.9254 calculate D2E/DX2 analytically ! ! D86 D(19,18,21,17) 178.9424 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 6 0 -0.266121 0.704630 -1.078311 2 6 0 1.401190 1.355309 0.149388 3 6 0 1.400604 -1.355686 0.150624 4 6 0 -0.266434 -0.705475 -1.077733 5 1 0 0.089268 1.346119 -1.888200 6 1 0 0.088725 -1.347804 -1.887056 7 6 0 1.001085 0.761528 1.455808 8 1 0 1.731068 1.131192 2.229582 9 1 0 -0.008423 1.146869 1.765352 10 6 0 1.000642 -0.760551 1.456470 11 1 0 1.730264 -1.129978 2.230696 12 1 0 -0.009157 -1.145029 1.766153 13 1 0 1.241160 -2.441525 0.048229 14 1 0 1.242204 2.441123 0.046012 15 6 0 2.333849 -0.699136 -0.650801 16 6 0 2.334143 0.697627 -0.651458 17 6 0 -1.396396 -1.139652 -0.212053 18 6 0 -1.395945 1.139986 -0.213037 19 8 0 -1.855375 2.219183 0.124548 20 8 0 -1.856229 -2.218381 0.126474 21 8 0 -2.046467 0.000516 0.302230 22 1 0 2.939512 -1.255898 -1.380227 23 1 0 2.940031 1.253462 -1.381403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.170381 0.000000 3 C 2.921156 2.710995 0.000000 4 C 1.410105 2.921237 2.170403 0.000000 5 H 1.092579 2.423425 3.629897 2.234372 0.000000 6 H 2.234384 3.629944 2.423474 1.092578 2.693923 7 C 2.833868 1.489763 2.519070 3.190224 3.515046 8 H 3.887528 2.118078 3.258195 4.278048 4.438224 9 H 2.889361 2.154483 3.294766 3.403070 3.660285 10 C 3.190072 2.519081 1.489761 2.833849 4.056535 11 H 4.277951 3.258340 2.118093 3.887507 5.078309 12 H 3.402682 3.294647 2.154468 2.889133 4.423777 13 H 3.665962 3.801551 1.102249 2.560176 4.407137 14 H 2.560186 1.102250 3.801551 3.666043 2.503891 15 C 2.985493 2.393930 1.394377 2.635106 3.279080 16 C 2.635076 1.394382 2.393935 2.985533 2.643773 17 C 2.330086 3.765894 2.828677 1.488195 3.346001 18 C 1.488200 2.828725 3.765809 2.330069 2.248226 19 O 2.503292 3.369290 4.835470 3.538904 2.931728 20 O 3.538919 4.835552 3.369241 2.503288 4.533159 21 O 2.360360 3.707447 3.707366 2.360347 3.342154 22 H 3.769736 3.394784 2.172948 3.266888 3.892611 23 H 3.266878 2.172953 3.394789 3.769757 2.896943 6 7 8 9 10 6 H 0.000000 7 C 4.056651 0.000000 8 H 5.078329 1.126168 0.000000 9 H 4.424129 1.124016 1.800440 0.000000 10 C 3.515057 1.522079 2.170235 2.179879 0.000000 11 H 4.438240 2.170241 2.261171 2.902345 1.126166 12 H 3.660141 2.179876 2.902470 2.291898 1.124019 13 H 2.503929 3.506916 4.214572 4.169717 2.206052 14 H 4.407180 2.206060 2.592853 2.489034 3.506916 15 C 2.643800 2.889222 3.465553 3.838199 2.494355 16 C 3.279085 2.494333 2.975243 3.395645 2.889268 17 C 2.248231 3.484847 4.571580 3.326376 2.945077 18 C 3.345995 2.945170 3.967956 2.416462 3.484670 19 O 4.533152 3.472229 4.298543 2.693201 4.337011 20 O 2.931732 4.337191 5.339608 4.174353 3.472156 21 O 3.342152 3.346259 4.388950 2.758347 3.346097 22 H 2.896949 3.983792 4.493246 4.935411 3.471518 23 H 3.892585 3.471495 3.809955 4.313561 3.983842 11 12 13 14 15 11 H 0.000000 12 H 1.800447 0.000000 13 H 2.592786 2.489067 0.000000 14 H 4.214713 4.169565 4.882648 0.000000 15 C 2.975393 3.395609 2.172218 3.396831 0.000000 16 C 3.465778 3.838135 3.396829 2.172228 1.396763 17 C 3.967760 2.416146 2.952850 4.455418 3.781703 18 C 4.571406 3.325909 4.455312 2.952947 4.181552 19 O 5.339433 4.173885 5.596120 3.106513 5.164044 20 O 4.298291 2.693011 3.106402 5.596225 4.524270 21 O 4.388701 2.757894 4.103239 4.103360 4.537064 22 H 3.810105 4.313542 2.516068 4.310797 1.099488 23 H 4.493503 4.935339 4.310793 2.516082 2.171146 16 17 18 19 20 16 C 0.000000 17 C 4.181578 0.000000 18 C 3.781727 2.279638 0.000000 19 O 4.524310 3.406719 1.220535 0.000000 20 O 5.164059 1.220534 3.406722 4.437565 0.000000 21 O 4.537095 1.409632 1.409634 2.233959 2.233962 22 H 2.171137 4.492020 5.089085 6.109949 5.118169 23 H 1.099487 5.089103 4.492065 5.118244 6.109950 21 22 23 21 O 0.000000 22 H 5.410104 0.000000 23 H 5.410143 2.509359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292039 0.705043 -1.099805 2 6 0 1.370721 1.355459 0.134189 3 6 0 1.370551 -1.355536 0.134278 4 6 0 -0.292135 -0.705062 -1.099824 5 1 0 0.066176 1.346929 -1.908133 6 1 0 0.066047 -1.346994 -1.908128 7 6 0 0.965986 0.761064 1.438903 8 1 0 1.693109 1.130514 2.215468 9 1 0 -0.044694 1.146119 1.744958 10 6 0 0.965777 -0.761015 1.438921 11 1 0 1.692653 -1.130657 2.215624 12 1 0 -0.045075 -1.145779 1.744788 13 1 0 1.211647 -2.441356 0.030849 14 1 0 1.211941 2.441292 0.030698 15 6 0 2.306586 -0.698504 -0.663490 16 6 0 2.306665 0.698260 -0.663556 17 6 0 -1.425153 -1.139778 -0.238419 18 6 0 -1.425053 1.139860 -0.238438 19 8 0 -1.885868 2.218843 0.097938 20 8 0 -1.886040 -2.218722 0.097987 21 8 0 -2.077256 0.000072 0.273991 22 1 0 2.914969 -1.254864 -1.390956 23 1 0 2.915102 1.254496 -1.391070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200801 0.8808504 0.6754100 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.551874443296 1.332338815511 -2.078330648464 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.590286732654 2.561446940610 0.253581219373 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.589965788681 -2.561591243863 0.253749523063 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.552056058938 -1.332373694495 -2.078366296049 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.125054775624 2.545326983104 -3.605848554428 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.124810506315 -2.545450288494 -3.605839682699 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.825449132066 1.438203047121 2.719133010573 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 3.199512784987 2.136361606545 4.186628028764 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -0.084459519274 2.165851814911 3.297492671125 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 1.825054344591 -1.438109622486 2.719166778089 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.198649870846 -2.136631326394 4.186921680103 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.085178845990 -2.165208236839 3.297171280873 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.289680762201 -4.613494003107 0.058296055587 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.290235811366 4.613373895820 0.058010393066 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.358815132802 -1.319980564688 -1.253813507079 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 4.358966048702 1.319519610238 -1.253938379626 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 -2.693148228419 -2.153869020971 -0.450546125463 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 -2.692959641701 2.154022398577 -0.450582690652 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 49 - 52 -3.563773861402 4.193006096572 0.185076557471 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 53 - 56 -3.564098276530 -4.192776008621 0.185169387913 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom O21 Shell 21 SP 6 bf 57 - 60 -3.925445024391 0.000135436161 0.517768713617 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 61 - 61 5.508493382615 -2.371348364781 -2.628525508760 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 62 - 62 5.508744927034 2.370653733019 -2.628740938211 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 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 470.5594195978 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Diels-Alder\Exercise\Exo_TS.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) = -0.504198495572E-01 A.U. after 2 cycles NFock= 1 Conv=0.99D-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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.73D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 1 1 C 1S 0.27311 0.05625 -0.06789 -0.09398 0.48717 2 1PX -0.05310 0.06864 0.03168 0.02324 -0.03965 3 1PY -0.05240 -0.01356 -0.04504 0.05796 -0.11730 4 1PZ 0.06038 0.00235 -0.02502 -0.00878 -0.00357 5 2 C 1S 0.15883 0.32831 -0.02938 0.04130 -0.06109 6 1PX -0.00919 0.03552 0.00917 0.00893 -0.03842 7 1PY -0.04355 -0.09160 -0.00105 -0.00709 0.01828 8 1PZ -0.00189 0.00635 0.00086 0.00639 -0.06216 9 3 C 1S 0.15883 0.32831 0.02936 0.04129 -0.06106 10 1PX -0.00919 0.03553 -0.00917 0.00893 -0.03842 11 1PY 0.04355 0.09159 -0.00106 0.00709 -0.01828 12 1PZ -0.00189 0.00635 -0.00085 0.00639 -0.06216 13 4 C 1S 0.27311 0.05625 0.06788 -0.09398 0.48717 14 1PX -0.05309 0.06863 -0.03168 0.02323 -0.03963 15 1PY 0.05240 0.01355 -0.04504 -0.05797 0.11730 16 1PZ 0.06038 0.00236 0.02502 -0.00879 -0.00356 17 5 H 1S 0.07163 0.03081 -0.02593 -0.01434 0.15379 18 6 H 1S 0.07163 0.03081 0.02592 -0.01434 0.15379 19 7 C 1S 0.14551 0.29657 -0.01738 0.04393 -0.18412 20 1PX -0.00085 0.03293 0.00403 0.00629 -0.02034 21 1PY -0.01974 -0.04303 -0.00900 -0.00424 0.03334 22 1PZ -0.03934 -0.07026 0.00615 -0.00608 -0.00337 23 8 H 1S 0.04081 0.09350 -0.00488 0.01565 -0.07088 24 9 H 1S 0.05887 0.07906 -0.01736 0.01416 -0.05513 25 10 C 1S 0.14552 0.29657 0.01736 0.04392 -0.18411 26 1PX -0.00085 0.03295 -0.00404 0.00629 -0.02035 27 1PY 0.01974 0.04302 -0.00901 0.00424 -0.03335 28 1PZ -0.03934 -0.07026 -0.00614 -0.00608 -0.00337 29 11 H 1S 0.04081 0.09350 0.00488 0.01565 -0.07087 30 12 H 1S 0.05889 0.07906 0.01736 0.01416 -0.05512 31 13 H 1S 0.04655 0.08599 0.01501 0.01391 -0.00849 32 14 H 1S 0.04654 0.08599 -0.01501 0.01391 -0.00850 33 15 C 1S 0.13697 0.34564 0.00924 0.04427 -0.05553 34 1PX -0.03831 -0.06828 -0.00477 -0.00450 -0.01090 35 1PY 0.02056 0.05537 -0.00571 0.00646 -0.01006 36 1PZ 0.02402 0.05969 0.00219 0.00924 -0.03138 37 16 C 1S 0.13696 0.34564 -0.00927 0.04427 -0.05555 38 1PX -0.03831 -0.06829 0.00477 -0.00450 -0.01090 39 1PY -0.02056 -0.05536 -0.00571 -0.00646 0.01005 40 1PZ 0.02402 0.05970 -0.00219 0.00924 -0.03139 41 17 C 1S 0.37145 -0.16132 0.33439 0.05818 0.08511 42 1PX -0.02022 0.07448 -0.07370 -0.03925 0.16340 43 1PY 0.06833 0.00105 -0.17588 -0.29554 -0.00665 44 1PZ 0.02465 -0.03760 0.05564 0.02951 -0.13812 45 18 C 1S 0.37144 -0.16134 -0.33438 0.05818 0.08511 46 1PX -0.02023 0.07448 0.07369 -0.03923 0.16340 47 1PY -0.06833 -0.00107 -0.17588 0.29554 0.00663 48 1PZ 0.02465 -0.03761 -0.05563 0.02951 -0.13812 49 19 O 1S 0.22133 -0.18464 -0.54543 0.50953 -0.06029 50 1PX 0.03587 -0.01475 -0.06993 0.05916 0.02654 51 1PY -0.09494 0.06419 0.15915 -0.09967 0.01851 52 1PZ -0.02352 0.01542 0.05009 -0.04227 -0.02491 53 20 O 1S 0.22134 -0.18460 0.54544 0.50952 -0.06029 54 1PX 0.03587 -0.01475 0.06994 0.05917 0.02654 55 1PY 0.09494 -0.06418 0.15914 0.09967 -0.01852 56 1PZ -0.02352 0.01542 -0.05009 -0.04227 -0.02491 57 21 O 1S 0.48284 -0.29351 0.00000 -0.46088 -0.46406 58 1PX 0.11875 -0.04258 0.00000 -0.08632 0.01291 59 1PY -0.00001 0.00000 -0.12222 0.00001 0.00000 60 1PZ -0.08890 0.04144 0.00000 0.06764 -0.01592 61 22 H 1S 0.03400 0.08966 0.00313 0.01203 -0.01242 62 23 H 1S 0.03400 0.08966 -0.00314 0.01203 -0.01243 6 7 8 9 10 O O O O O Eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 1 1 C 1S -0.06304 -0.10680 -0.32418 -0.06515 -0.00558 2 1PX 0.03008 -0.02439 0.09615 -0.01929 0.08779 3 1PY 0.01494 -0.05912 -0.16922 -0.03751 0.03620 4 1PZ -0.02239 -0.02560 -0.04772 0.02035 0.00680 5 2 C 1S 0.02158 -0.48296 0.08469 -0.03547 0.39326 6 1PX 0.11634 -0.02880 0.06297 -0.15132 -0.02177 7 1PY -0.01738 0.00500 -0.00398 0.00422 0.10851 8 1PZ -0.16418 -0.00805 0.02512 0.26031 -0.01715 9 3 C 1S 0.02144 0.48297 -0.08469 0.03546 0.39326 10 1PX 0.11635 0.02883 -0.06296 0.15135 -0.02177 11 1PY 0.01735 0.00500 -0.00397 0.00419 -0.10851 12 1PZ -0.16418 0.00800 -0.02512 -0.26030 -0.01715 13 4 C 1S -0.06307 0.10674 0.32418 0.06517 -0.00559 14 1PX 0.03007 0.02439 -0.09617 0.01928 0.08779 15 1PY -0.01493 -0.05913 -0.16922 -0.03751 -0.03621 16 1PZ -0.02240 0.02560 0.04772 -0.02036 0.00680 17 5 H 1S -0.00317 -0.05879 -0.14623 -0.05727 0.02579 18 6 H 1S -0.00319 0.05877 0.14623 0.05728 0.02579 19 7 C 1S -0.41526 -0.24683 0.05589 0.37845 -0.17219 20 1PX 0.02439 -0.02881 0.02449 -0.01381 0.04443 21 1PY 0.07960 -0.12405 0.02776 0.17814 0.15656 22 1PZ -0.02799 0.08478 -0.00864 0.01158 -0.17745 23 8 H 1S -0.14607 -0.09325 0.03097 0.17954 -0.09279 24 9 H 1S -0.15774 -0.09055 0.00599 0.19074 -0.08907 25 10 C 1S -0.41534 0.24672 -0.05589 -0.37844 -0.17220 26 1PX 0.02436 0.02880 -0.02448 0.01386 0.04441 27 1PY -0.07956 -0.12408 0.02775 0.17815 -0.15657 28 1PZ -0.02796 -0.08478 0.00864 -0.01158 -0.17744 29 11 H 1S -0.14610 0.09321 -0.03097 -0.17954 -0.09280 30 12 H 1S -0.15777 0.09050 -0.00599 -0.19074 -0.08907 31 13 H 1S -0.00033 0.18257 -0.02195 0.01377 0.22346 32 14 H 1S -0.00027 -0.18257 0.02195 -0.01378 0.22347 33 15 C 1S 0.42655 0.24620 -0.07554 0.29951 -0.21355 34 1PX 0.00278 -0.07650 0.00467 -0.02637 -0.16771 35 1PY 0.09928 -0.14726 0.04462 -0.17321 -0.22321 36 1PZ -0.02615 0.06420 -0.02303 -0.01142 0.13326 37 16 C 1S 0.42662 -0.24607 0.07555 -0.29952 -0.21356 38 1PX 0.00275 0.07649 -0.00466 0.02635 -0.16768 39 1PY -0.09924 -0.14730 0.04462 -0.17322 0.22323 40 1PZ -0.02612 -0.06420 0.02303 0.01144 0.13325 41 17 C 1S -0.02016 0.03623 0.37413 -0.02216 -0.06233 42 1PX -0.05003 0.05220 0.09597 0.01763 -0.00991 43 1PY -0.00344 0.02188 0.11166 -0.01953 -0.02101 44 1PZ 0.01778 -0.01860 -0.07702 -0.04025 0.02791 45 18 C 1S -0.02015 -0.03625 -0.37413 0.02216 -0.06233 46 1PX -0.05001 -0.05222 -0.09596 -0.01764 -0.00991 47 1PY 0.00343 0.02189 0.11167 -0.01952 0.02101 48 1PZ 0.01778 0.01862 0.07701 0.04023 0.02791 49 19 O 1S 0.03388 0.07897 0.30166 -0.02812 0.02533 50 1PX -0.01027 -0.01048 -0.05657 0.00145 -0.00472 51 1PY -0.00549 -0.00665 0.09873 -0.02099 0.01803 52 1PZ -0.00044 -0.00003 0.04469 0.01647 0.01186 53 20 O 1S 0.03391 -0.07896 -0.30166 0.02813 0.02532 54 1PX -0.01028 0.01048 0.05658 -0.00145 -0.00472 55 1PY 0.00549 -0.00665 0.09873 -0.02099 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0.02385 0.00104 0.05667 8 1PZ -0.00529 0.02138 -0.11261 -0.05975 0.34108 9 3 C 1S -0.23346 -0.12543 -0.00075 -0.03013 0.01708 10 1PX 0.12193 0.01679 0.11393 0.20584 -0.09118 11 1PY 0.15028 0.08336 -0.02387 -0.00106 -0.05666 12 1PZ 0.00532 -0.02138 -0.11261 -0.05972 0.34107 13 4 C 1S -0.04173 0.17232 0.01218 0.02397 0.04211 14 1PX -0.07214 0.04266 0.12581 -0.07655 -0.01581 15 1PY 0.02046 -0.07645 0.24456 -0.05994 0.19542 16 1PZ 0.02081 -0.09726 -0.08966 0.02402 -0.01819 17 5 H 1S 0.05748 -0.17723 -0.01536 0.00617 -0.06243 18 6 H 1S -0.05745 0.17724 -0.01535 0.00619 -0.06241 19 7 C 1S -0.18043 -0.09883 -0.00338 -0.01617 -0.01557 20 1PX 0.01304 0.01796 0.05241 0.30681 0.22832 21 1PY -0.05879 -0.03091 -0.04018 -0.03689 0.28407 22 1PZ -0.15643 -0.08692 0.14770 0.21137 -0.15178 23 8 H 1S -0.16213 -0.08595 0.08961 0.23883 0.09397 24 9 H 1S -0.13292 -0.07739 -0.00779 -0.15933 -0.11502 25 10 C 1S 0.18046 0.09883 -0.00337 -0.01615 -0.01556 26 1PX -0.01292 -0.01798 0.05240 0.30680 0.22822 27 1PY 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0.000000 6.263258 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264536 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859924 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859922 Mulliken charges: 1 1 C -0.205179 2 C -0.080714 3 C -0.080718 4 C -0.205193 5 H 0.170620 6 H 0.170623 7 C -0.151513 8 H 0.102896 9 H 0.107496 10 C -0.151512 11 H 0.102902 12 H 0.107494 13 H 0.138112 14 H 0.138113 15 C -0.148968 16 C -0.148966 17 C 0.322703 18 C 0.322700 19 O -0.263256 20 O -0.263258 21 O -0.264536 22 H 0.140076 23 H 0.140078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034560 2 C 0.057399 3 C 0.057394 4 C -0.034570 7 C 0.058879 10 C 0.058884 15 C -0.008891 16 C -0.008889 17 C 0.322703 18 C 0.322700 19 O -0.263256 20 O -0.263258 21 O -0.264536 APT charges: 1 1 C -0.136040 2 C -0.119449 3 C -0.119433 4 C -0.136097 5 H 0.094442 6 H 0.094455 7 C -0.063168 8 H 0.058136 9 H 0.057113 10 C -0.063180 11 H 0.058145 12 H 0.057110 13 H 0.098362 14 H 0.098365 15 C -0.157086 16 C -0.157083 17 C 1.155014 18 C 1.154991 19 O -0.718155 20 O -0.718161 21 O -0.819606 22 H 0.140652 23 H 0.140655 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041598 2 C -0.021084 3 C -0.021071 4 C -0.041642 7 C 0.052080 10 C 0.052076 15 C -0.016434 16 C -0.016428 17 C 1.155014 18 C 1.154991 19 O -0.718155 20 O -0.718161 21 O -0.819606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0002 Z= -1.7787 Tot= 5.5640 N-N= 4.705594195978D+02 E-N=-8.432703538505D+02 KE=-4.715045716988D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555557 -1.376119 2 O -1.456666 -1.327812 3 O -1.444572 -1.217897 4 O -1.369116 -1.145830 5 O -1.232384 -1.113426 6 O -1.190123 -1.112239 7 O -1.181082 -1.101750 8 O -0.971645 -0.881518 9 O -0.892348 -0.842378 10 O -0.869470 -0.816808 11 O -0.832270 -0.754368 12 O -0.810288 -0.749300 13 O -0.679675 -0.639163 14 O -0.664242 -0.629680 15 O -0.654384 -0.615131 16 O -0.646805 -0.643077 17 O -0.632040 -0.595786 18 O -0.590503 -0.525196 19 O -0.583288 -0.553998 20 O -0.570264 -0.509087 21 O -0.555321 -0.523291 22 O -0.548267 -0.514525 23 O -0.542761 -0.508643 24 O -0.529829 -0.514935 25 O -0.523253 -0.511968 26 O -0.480190 -0.473183 27 O -0.469640 -0.493683 28 O -0.455372 -0.453520 29 O -0.455303 -0.425555 30 O -0.445453 -0.442837 31 O -0.432451 -0.396186 32 O -0.425437 -0.394447 33 O -0.366693 -0.382894 34 O -0.342745 -0.388997 35 V -0.040450 -0.296902 36 V -0.020121 -0.296946 37 V 0.033847 -0.254347 38 V 0.052596 -0.227817 39 V 0.063099 -0.248697 40 V 0.067018 -0.244164 41 V 0.093146 -0.254174 42 V 0.106062 -0.202544 43 V 0.115639 -0.250962 44 V 0.118897 -0.254755 45 V 0.123463 -0.291251 46 V 0.127543 -0.301552 47 V 0.132486 -0.283547 48 V 0.138319 -0.200429 49 V 0.143073 -0.212378 50 V 0.146726 -0.270026 51 V 0.147400 -0.259348 52 V 0.154501 -0.248407 53 V 0.155344 -0.274841 54 V 0.157695 -0.249800 55 V 0.158961 -0.262717 56 V 0.163875 -0.209442 57 V 0.175670 -0.215838 58 V 0.181712 -0.167724 59 V 0.190906 -0.185497 60 V 0.195319 -0.111870 61 V 0.226270 -0.079684 62 V 0.229791 -0.088317 Total kinetic energy from orbitals=-4.715045716988D+01 Exact polarizability: 112.810 0.002 122.737 -7.070 0.000 70.264 Approx polarizability: 87.613 0.003 117.866 -8.108 0.000 51.675 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 --- -812.2077 -1.2966 -1.1672 -0.0047 0.2590 1.1734 Low frequencies --- 2.2946 60.8592 123.8671 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3341487 16.5298838 8.9837885 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 -- -812.2077 60.8592 123.8671 Red. masses -- 7.0433 4.4894 7.1641 Frc consts -- 2.7376 0.0098 0.0648 IR Inten -- 96.8943 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 5 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 6 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 7 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 8 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 9 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 10 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 13 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 14 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 15 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 16 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 17 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 20 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 23 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 4 5 6 A A A Frequencies -- 139.2095 167.4970 218.9170 Red. masses -- 8.3661 14.3974 4.4322 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1515 0.3660 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.20 0.01 0.00 0.09 0.01 -0.10 0.00 2 6 0.17 0.00 0.02 0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.03 0.00 0.20 0.01 0.00 0.09 -0.01 -0.10 0.00 5 1 0.04 -0.01 0.20 0.05 0.00 0.10 0.15 -0.09 0.07 6 1 0.04 0.01 0.20 0.05 0.00 0.10 -0.15 -0.09 -0.07 7 6 0.24 0.00 0.04 0.10 0.00 0.01 0.14 0.04 0.10 8 1 0.26 0.01 0.02 0.10 0.00 0.00 0.24 -0.18 0.11 9 1 0.24 -0.01 0.05 0.10 0.00 0.00 0.22 0.20 0.16 10 6 0.24 0.00 0.04 0.10 0.00 0.01 -0.14 0.04 -0.10 11 1 0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 -0.18 -0.11 12 1 0.24 0.01 0.05 0.10 0.00 0.00 -0.22 0.20 -0.16 13 1 0.18 0.00 0.04 0.08 0.00 0.01 -0.17 0.10 -0.16 14 1 0.18 0.00 0.04 0.08 0.00 0.01 0.17 0.10 0.16 15 6 0.10 0.00 -0.06 0.05 0.00 -0.03 -0.08 0.09 -0.07 16 6 0.10 0.00 -0.06 0.05 0.00 -0.03 0.08 0.09 0.07 17 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 -0.04 -0.07 0.03 18 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 0.04 -0.07 -0.03 19 8 -0.29 -0.01 -0.19 0.14 0.00 0.29 0.04 -0.05 -0.08 20 8 -0.29 0.01 -0.19 0.14 0.00 0.29 -0.04 -0.05 0.08 21 8 -0.14 0.00 0.00 -0.52 0.00 -0.59 0.00 -0.04 0.00 22 1 0.05 0.00 -0.10 0.03 0.00 -0.05 -0.13 0.09 -0.10 23 1 0.04 0.00 -0.10 0.03 0.00 -0.05 0.13 0.09 0.10 7 8 9 A A A Frequencies -- 234.7518 257.8121 359.4421 Red. masses -- 3.8325 1.9112 3.0031 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3473 0.1319 2.8093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 2 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 4 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 5 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 6 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 7 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 8 1 -0.23 -0.01 -0.05 0.40 -0.20 -0.14 0.33 0.01 -0.12 9 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 10 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 11 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 12 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.29 0.20 0.00 0.24 13 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 14 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 15 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 16 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 17 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.06 18 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.06 19 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 20 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 21 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 22 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 23 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 10 11 12 A A A Frequencies -- 390.6273 446.5932 500.8228 Red. masses -- 11.0333 7.0445 2.1240 Frc consts -- 0.9919 0.8278 0.3139 IR Inten -- 19.5838 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 2 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 3 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 4 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 5 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 6 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 7 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 8 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 9 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 10 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 11 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 12 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 13 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 14 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 15 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 16 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 17 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 18 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 19 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 20 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 21 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 22 1 0.15 0.00 0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 23 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 13 14 15 A A A Frequencies -- 554.9196 581.9273 601.5131 Red. masses -- 6.2300 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4596 0.4701 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.14 0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 2 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 3 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 4 6 0.19 0.14 -0.01 0.05 0.01 0.02 0.04 0.01 0.04 5 1 -0.35 0.34 0.10 -0.04 0.03 0.00 0.03 0.00 0.04 6 1 0.35 0.34 -0.10 0.04 0.03 0.00 0.03 0.00 0.04 7 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 8 1 0.05 -0.05 -0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 9 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 10 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 11 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 12 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 0.12 0.02 0.08 13 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 14 1 0.01 0.01 0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 15 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 16 6 0.05 0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 17 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 0.09 0.00 0.09 18 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 19 8 0.18 0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 20 8 -0.18 0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 21 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 22 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 23 1 0.15 0.00 0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 16 17 18 A A A Frequencies -- 674.2437 698.0948 734.5377 Red. masses -- 6.7830 12.1763 6.0659 Frc consts -- 1.8168 3.4962 1.9283 IR Inten -- 9.2669 0.8739 4.8201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 2 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 3 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 4 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 5 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 6 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 7 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 8 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 9 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 11 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 12 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 14 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 15 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 16 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 18 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 19 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 20 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 21 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 22 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 23 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 771.5535 802.3470 819.7687 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5747 72.0890 0.3790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 0.01 -0.01 0.02 2 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 -0.01 0.01 -0.01 0.01 0.03 0.00 4 6 0.02 0.24 0.23 0.02 0.01 0.03 0.01 0.01 0.02 5 1 -0.24 0.22 -0.34 0.14 0.00 0.09 0.22 0.04 0.16 6 1 0.24 0.22 0.34 0.14 0.00 0.09 0.22 -0.04 0.16 7 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 -0.08 0.00 -0.02 8 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 0.32 -0.26 -0.24 9 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 0.15 0.27 0.31 10 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.08 0.00 -0.02 11 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 0.32 0.26 -0.24 12 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 0.15 -0.27 0.31 13 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 0.03 0.03 0.01 14 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 0.03 -0.03 0.01 15 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 0.01 -0.01 -0.01 16 6 -0.04 -0.03 0.02 0.04 0.01 0.05 0.01 0.01 -0.01 17 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 -0.01 0.00 -0.01 18 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 -0.01 0.00 -0.01 19 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 -0.05 -0.03 -0.04 23 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 -0.05 0.02 -0.04 22 23 24 A A A Frequencies -- 877.5864 891.9362 971.0843 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2850 13.6377 1.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 2 6 -0.03 0.08 -0.01 0.01 0.02 0.01 0.01 0.05 0.01 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 4 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 5 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 6 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 -0.41 0.16 -0.32 7 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 8 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 9 1 0.03 -0.03 0.11 0.04 0.08 0.07 0.02 -0.02 0.05 10 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 11 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 -0.11 0.00 0.18 12 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 -0.02 -0.02 -0.05 13 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 0.18 0.01 0.15 14 1 0.51 0.18 0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 15 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 16 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 17 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 18 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 19 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 23 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 25 26 27 A A A Frequencies -- 976.7635 984.8512 996.8624 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7320 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 2 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 5 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 6 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 7 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 8 1 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 9 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 10 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 11 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 12 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 13 1 0.37 -0.05 0.28 0.15 -0.03 0.07 0.34 0.05 0.28 14 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 15 6 0.02 0.00 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 16 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 17 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 18 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.20 0.00 -0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 23 1 -0.20 0.00 -0.14 0.41 0.04 0.39 0.02 -0.11 0.11 28 29 30 A A A Frequencies -- 1059.1384 1063.8597 1068.9895 Red. masses -- 1.6383 2.0732 2.1181 Frc consts -- 1.0828 1.3825 1.4261 IR Inten -- 0.0560 1.9133 19.0298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.01 0.01 -0.04 0.08 0.03 -0.08 2 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 0.01 0.02 0.00 3 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 -0.01 0.02 0.00 4 6 0.00 0.00 0.04 0.01 -0.01 -0.03 -0.08 0.03 0.08 5 1 0.22 -0.03 0.04 0.12 0.17 0.15 0.46 -0.38 -0.23 6 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 -0.46 -0.38 0.23 7 6 0.13 0.00 -0.02 -0.03 0.14 0.12 -0.03 0.00 0.02 8 1 -0.21 0.04 0.24 -0.04 0.18 0.08 0.03 -0.03 -0.02 9 1 0.01 0.11 -0.45 -0.01 0.18 0.08 -0.01 -0.07 0.14 10 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 0.03 0.00 -0.02 11 1 0.21 0.05 -0.24 -0.04 -0.18 0.08 -0.03 -0.03 0.02 12 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 0.01 -0.07 -0.14 13 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 0.06 0.00 0.06 14 1 0.17 0.03 0.17 0.30 0.08 -0.41 -0.06 0.00 -0.06 15 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 0.02 16 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 -0.02 17 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 0.03 -0.05 18 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 0.03 0.05 19 8 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 0.00 20 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 21 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.18 0.00 22 1 0.13 0.15 -0.07 0.06 0.16 -0.09 -0.08 -0.08 0.02 23 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 0.08 -0.08 -0.02 31 32 33 A A A Frequencies -- 1095.9797 1099.5757 1101.8442 Red. masses -- 1.1739 5.1297 1.6994 Frc consts -- 0.8308 3.6542 1.2156 IR Inten -- 3.2067 2.8645 9.3821 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 2 6 0.01 0.01 0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 3 6 0.01 -0.01 0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 0.04 -0.02 0.01 5 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 6 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 7 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 8 1 -0.01 -0.11 0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 9 1 0.02 0.03 -0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 10 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 11 1 -0.01 0.11 0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 12 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 13 1 -0.13 0.01 0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 14 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 15 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 16 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 17 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 18 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 19 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 20 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 21 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 0.03 0.00 22 1 0.01 0.00 0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 23 1 0.01 0.00 0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 34 35 36 A A A Frequencies -- 1160.6167 1167.5005 1182.3586 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3471 3.2305 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 3 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 4 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 5 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 6 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 7 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 8 1 0.09 0.38 -0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 9 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 10 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 11 1 0.09 -0.38 -0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 12 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 13 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 14 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 15 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 16 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 23 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 37 38 39 A A A Frequencies -- 1198.6996 1203.0909 1208.2663 Red. masses -- 1.4779 1.5013 2.0268 Frc consts -- 1.2511 1.2803 1.7434 IR Inten -- 92.0943 0.8588 162.6609 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.02 2 6 -0.01 0.01 0.02 0.03 -0.09 0.02 -0.02 0.01 0.01 3 6 0.01 0.01 -0.02 0.03 0.09 0.02 0.02 0.01 -0.01 4 6 -0.01 0.02 0.02 0.02 0.01 0.00 0.01 -0.03 -0.02 5 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 -0.21 0.21 0.11 6 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 0.21 0.21 -0.11 7 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.01 8 1 0.01 0.04 -0.04 0.07 0.10 -0.15 -0.01 -0.02 0.01 9 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 0.04 0.19 -0.07 10 6 0.01 0.01 0.01 0.00 0.04 -0.03 0.01 0.01 0.01 11 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 0.01 -0.02 -0.01 12 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 -0.04 0.19 0.07 13 1 0.31 0.01 -0.47 0.11 0.10 -0.22 0.25 0.01 -0.42 14 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 -0.25 0.01 0.42 15 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 -0.01 -0.01 16 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 -0.01 0.01 17 6 0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 0.07 18 6 -0.05 -0.07 0.05 0.00 0.00 0.00 0.08 0.10 -0.07 19 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 20 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 21 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 22 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 -0.10 -0.26 0.09 23 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 0.10 -0.26 -0.09 40 41 42 A A A Frequencies -- 1242.7576 1303.9820 1335.8897 Red. masses -- 1.1072 2.6344 1.3208 Frc consts -- 1.0075 2.6392 1.3887 IR Inten -- 3.2020 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 0.01 0.00 -0.01 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 0.07 3 6 0.01 0.02 0.00 -0.01 0.01 0.00 0.04 -0.02 -0.07 4 6 0.01 0.01 0.00 -0.17 -0.09 0.16 -0.01 0.00 0.01 5 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 -0.02 0.03 0.00 6 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 0.02 0.03 0.00 7 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 8 1 0.07 0.36 -0.22 0.02 -0.03 0.00 0.02 0.22 -0.12 9 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 0.05 0.23 -0.16 10 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 11 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 -0.02 0.22 0.12 12 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 -0.05 0.23 0.16 13 1 -0.12 0.01 0.23 0.03 0.00 0.00 -0.20 -0.02 0.31 14 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 -0.02 -0.31 15 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 0.06 -0.02 16 6 -0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 0.06 0.02 17 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 -0.18 -0.39 0.14 23 1 -0.03 0.04 0.04 -0.03 0.07 0.02 0.18 -0.39 -0.14 43 44 45 A A A Frequencies -- 1391.5328 1401.5335 1409.4265 Red. masses -- 8.1499 1.1166 3.5017 Frc consts -- 9.2980 1.2923 4.0984 IR Inten -- 220.4264 5.3830 1.5332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 3 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 4 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 6 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 7 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 8 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.07 -0.19 0.19 9 1 -0.06 -0.04 -0.13 0.23 0.24 0.40 -0.05 -0.27 0.27 10 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 11 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.08 0.19 0.19 12 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 13 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 14 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 15 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 16 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 17 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 23 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 46 47 48 A A A Frequencies -- 1415.1898 1442.3972 1470.7402 Red. masses -- 1.1212 2.2878 6.0531 Frc consts -- 1.3231 2.8043 7.7144 IR Inten -- 3.2329 2.8764 95.6540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 2 6 0.00 -0.01 0.00 0.02 0.07 -0.08 -0.02 0.06 0.18 3 6 0.00 0.01 0.00 -0.02 0.08 0.08 -0.02 -0.06 0.18 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 5 1 -0.02 0.01 0.01 0.02 0.00 0.01 0.37 0.07 -0.07 6 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.37 -0.07 -0.07 7 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 -0.01 -0.06 8 1 -0.35 0.25 0.19 0.15 0.28 -0.23 0.04 0.19 -0.17 9 1 0.23 0.23 0.40 -0.02 0.33 -0.32 0.02 0.11 -0.08 10 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 0.01 -0.06 11 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 0.04 -0.19 -0.17 12 1 0.23 -0.24 0.40 0.02 0.33 0.32 0.02 -0.11 -0.08 13 1 0.00 0.01 -0.01 0.05 0.07 -0.02 -0.13 -0.01 -0.11 14 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 -0.13 0.01 -0.11 15 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 0.07 0.15 -0.06 16 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 0.07 -0.15 -0.06 17 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 21 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.01 0.11 0.23 -0.07 -0.01 0.06 -0.06 23 1 -0.01 0.00 0.01 -0.11 0.23 0.07 -0.01 -0.06 -0.06 49 50 51 A A A Frequencies -- 1544.1297 1665.6911 1691.7548 Red. masses -- 4.5785 9.5867 8.3909 Frc consts -- 6.4320 15.6714 14.1492 IR Inten -- 1.9060 14.3320 17.1330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 2 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 3 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 4 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 5 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 6 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 7 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 8 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 9 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 10 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 11 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 12 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 13 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 14 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 15 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 16 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 17 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 23 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 52 53 54 A A A Frequencies -- 2098.6456 2176.0236 2980.7303 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3527 202.3317 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 5 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 8 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 9 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 12 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 13 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 20 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4051 3071.9433 3073.1800 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0978 11.7108 4.7066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 8 1 0.34 0.19 0.39 -0.30 -0.13 -0.29 -0.31 -0.14 -0.31 9 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 0.50 -0.18 -0.13 10 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 11 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 0.30 -0.14 0.30 12 1 0.38 0.16 -0.14 0.51 0.18 -0.14 -0.49 -0.17 0.13 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2015 3166.3691 3186.6591 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6964 4.6746 32.5281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.10 0.68 0.07 0.10 0.68 0.07 -0.02 -0.11 -0.01 14 1 -0.10 0.69 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 15 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 17 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 23 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 61 62 63 A A A Frequencies -- 3196.8589 3224.4988 3230.5950 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2458 46.3268 82.8235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 5 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 6 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 14 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 1479.198982048.862442672.06748 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88085 0.67541 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.9 (Joules/Mol) 116.27771 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.29 240.99 314.97 (Kelvin) 337.75 370.93 517.16 562.02 642.55 720.57 798.40 837.26 865.44 970.09 1004.40 1056.83 1110.09 1154.40 1179.46 1262.65 1283.30 1397.17 1405.34 1416.98 1434.26 1523.86 1530.65 1538.04 1576.87 1582.04 1585.31 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.14 1922.04 2002.10 2016.49 2027.85 2036.14 2075.29 2116.06 2221.66 2396.56 2434.05 3019.48 3130.81 4288.60 4321.22 4419.84 4421.62 4554.01 4555.69 4584.89 4599.56 4639.33 4648.10 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165145D-68 -68.782133 -158.376715 Total V=0 0.281786D+17 16.449920 37.877341 Vib (Bot) 0.173585D-82 -82.760489 -190.563068 Vib (Bot) 1 0.339278D+01 0.530556 1.221651 Vib (Bot) 2 0.164831D+01 0.217040 0.499752 Vib (Bot) 3 0.146096D+01 0.164637 0.379091 Vib (Bot) 4 0.120414D+01 0.080676 0.185764 Vib (Bot) 5 0.903965D+00 -0.043848 -0.100965 Vib (Bot) 6 0.837248D+00 -0.077146 -0.177635 Vib (Bot) 7 0.754193D+00 -0.122518 -0.282107 Vib (Bot) 8 0.510120D+00 -0.292327 -0.673109 Vib (Bot) 9 0.459391D+00 -0.337818 -0.777854 Vib (Bot) 10 0.385050D+00 -0.414483 -0.954383 Vib (Bot) 11 0.327927D+00 -0.484223 -1.114966 Vib (Bot) 12 0.281465D+00 -0.550575 -1.267747 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341887 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394916 Vib (V=0) 0.296186D+03 2.471565 5.690988 Vib (V=0) 1 0.392943D+01 0.594329 1.368494 Vib (V=0) 2 0.222248D+01 0.346838 0.798623 Vib (V=0) 3 0.204415D+01 0.310512 0.714981 Vib (V=0) 4 0.180382D+01 0.256193 0.589907 Vib (V=0) 5 0.153303D+01 0.185551 0.427247 Vib (V=0) 6 0.147518D+01 0.168846 0.388783 Vib (V=0) 7 0.140488D+01 0.147639 0.339952 Vib (V=0) 8 0.121430D+01 0.084326 0.194167 Vib (V=0) 9 0.117900D+01 0.071513 0.164666 Vib (V=0) 10 0.113108D+01 0.053494 0.123174 Vib (V=0) 11 0.109794D+01 0.040580 0.093438 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008040 13.834023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009803 0.000007476 -0.000000588 2 6 0.000002143 -0.000002961 -0.000001664 3 6 0.000000552 -0.000002644 -0.000001562 4 6 0.000005621 -0.000007460 0.000006984 5 1 -0.000000444 0.000000177 -0.000000385 6 1 -0.000000707 0.000000758 -0.000000021 7 6 -0.000000200 0.000002132 0.000002444 8 1 -0.000000068 0.000000431 0.000000298 9 1 -0.000002497 -0.000000297 -0.000003532 10 6 -0.000001342 0.000000314 -0.000000778 11 1 -0.000000039 0.000000076 -0.000000107 12 1 0.000001056 -0.000000163 0.000001364 13 1 0.000000353 -0.000000032 0.000000346 14 1 -0.000000433 -0.000001562 -0.000000147 15 6 0.000000146 0.000004222 -0.000002009 16 6 -0.000002361 -0.000002608 0.000003403 17 6 0.000002304 0.000003666 -0.000006736 18 6 0.000005791 -0.000000562 0.000001908 19 8 0.000000923 -0.000001318 -0.000000061 20 8 -0.000000196 -0.000000303 0.000000848 21 8 -0.000000022 0.000001373 0.000000319 22 1 -0.000000354 0.000000201 0.000000265 23 1 -0.000000423 -0.000000915 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009803 RMS 0.000002714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005275 RMS 0.000001168 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 --- -0.06892 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12006 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33623 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40226 Eigenvalues --- 0.40625 0.43480 0.50258 0.53254 0.60944 Eigenvalues --- 0.67506 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R1 R8 R2 D15 D17 1 -0.56837 -0.56833 0.14907 0.13628 -0.13627 R7 R11 R19 D36 D60 1 0.13099 0.13099 -0.12990 0.11395 -0.11394 Angle between quadratic step and forces= 71.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10143 0.00000 0.00000 0.00003 0.00003 4.10145 R2 2.66471 0.00000 0.00000 0.00001 0.00001 2.66472 R3 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R4 2.81229 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R5 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R8 4.10147 0.00000 0.00000 -0.00001 -0.00001 4.10145 R9 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R10 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R11 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R12 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R13 2.81228 -0.00001 0.00000 -0.00001 -0.00001 2.81227 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R17 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R18 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R19 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 A1 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A2 1.56420 0.00000 0.00000 0.00003 0.00003 1.56423 A3 1.73820 0.00000 0.00000 -0.00004 -0.00004 1.73816 A4 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A5 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A6 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A7 1.74186 0.00000 0.00000 -0.00003 -0.00003 1.74184 A8 1.70265 0.00000 0.00000 -0.00002 -0.00002 1.70264 A9 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A10 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A11 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A12 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A13 1.74183 0.00000 0.00000 0.00000 0.00000 1.74184 A14 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A15 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61852 A16 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A17 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A18 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A19 1.87511 0.00000 0.00000 0.00005 0.00005 1.87516 A20 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A21 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A22 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A23 1.73815 0.00000 0.00000 0.00001 0.00001 1.73816 A24 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A25 1.87298 0.00000 0.00000 0.00001 0.00001 1.87300 A26 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A27 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A28 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A29 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A30 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A31 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A32 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A33 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A34 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A35 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A36 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A37 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A38 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A39 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A40 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A41 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A42 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A43 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A44 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A49 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -1.07163 0.00000 0.00000 0.00001 0.00001 -1.07162 D2 -3.13102 0.00000 0.00000 0.00003 0.00003 -3.13099 D3 1.03612 0.00000 0.00000 0.00004 0.00004 1.03615 D4 2.97994 0.00000 0.00000 0.00000 0.00000 2.97995 D5 0.92055 0.00000 0.00000 0.00002 0.00002 0.92058 D6 -1.19550 0.00000 0.00000 0.00003 0.00003 -1.19547 D7 0.87135 0.00000 0.00000 -0.00001 -0.00001 0.87134 D8 -1.18804 0.00000 0.00000 0.00001 0.00001 -1.18804 D9 2.97909 0.00000 0.00000 0.00001 0.00001 2.97911 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -1.79208 0.00000 0.00000 -0.00007 -0.00007 -1.79216 D12 1.85307 0.00000 0.00000 -0.00002 -0.00002 1.85306 D13 1.79220 0.00000 0.00000 -0.00004 -0.00004 1.79216 D14 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D15 -2.63796 0.00000 0.00000 -0.00002 -0.00002 -2.63797 D16 -1.85308 0.00000 0.00000 0.00002 0.00002 -1.85306 D17 2.63798 0.00000 0.00000 -0.00001 -0.00001 2.63797 D18 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D19 1.20525 0.00000 0.00000 0.00002 0.00002 1.20527 D20 -1.93927 0.00000 0.00000 0.00002 0.00002 -1.93924 D21 -3.12870 0.00000 0.00000 -0.00005 -0.00005 -3.12875 D22 0.00997 0.00000 0.00000 -0.00005 -0.00005 0.00992 D23 -0.45710 0.00000 0.00000 0.00001 0.00001 -0.45709 D24 2.68157 0.00000 0.00000 0.00001 0.00001 2.68159 D25 -3.02493 0.00000 0.00000 0.00014 0.00014 -3.02479 D26 -1.01180 0.00000 0.00000 0.00015 0.00015 -1.01165 D27 1.15168 0.00000 0.00000 0.00012 0.00012 1.15180 D28 -1.22001 0.00000 0.00000 0.00011 0.00011 -1.21990 D29 0.79313 0.00000 0.00000 0.00011 0.00011 0.79324 D30 2.95660 0.00000 0.00000 0.00009 0.00009 2.95669 D31 1.53259 0.00000 0.00000 0.00015 0.00015 1.53274 D32 -2.73746 0.00000 0.00000 0.00016 0.00016 -2.73730 D33 -0.57398 0.00000 0.00000 0.00014 0.00014 -0.57385 D34 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D35 1.77607 0.00000 0.00000 -0.00003 -0.00003 1.77605 D36 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D37 -2.71099 0.00000 0.00000 -0.00006 -0.00006 -2.71104 D38 -2.94906 0.00000 0.00000 0.00001 0.00001 -2.94904 D39 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D40 1.07159 0.00000 0.00000 0.00002 0.00002 1.07162 D41 -2.97996 0.00000 0.00000 0.00002 0.00002 -2.97995 D42 -0.87135 0.00000 0.00000 0.00002 0.00002 -0.87134 D43 3.13096 0.00000 0.00000 0.00003 0.00003 3.13099 D44 -0.92060 0.00000 0.00000 0.00002 0.00002 -0.92058 D45 1.18801 0.00000 0.00000 0.00002 0.00002 1.18804 D46 -1.03619 0.00000 0.00000 0.00004 0.00004 -1.03615 D47 1.19544 0.00000 0.00000 0.00003 0.00003 1.19547 D48 -2.97914 0.00000 0.00000 0.00003 0.00003 -2.97911 D49 -1.15191 0.00000 0.00000 0.00011 0.00011 -1.15180 D50 3.02468 0.00000 0.00000 0.00011 0.00011 3.02479 D51 1.01153 0.00000 0.00000 0.00012 0.00012 1.01165 D52 -2.95677 0.00000 0.00000 0.00009 0.00009 -2.95669 D53 1.21981 0.00000 0.00000 0.00009 0.00009 1.21990 D54 -0.79333 0.00000 0.00000 0.00009 0.00009 -0.79324 D55 0.57376 0.00000 0.00000 0.00009 0.00009 0.57385 D56 -1.53284 0.00000 0.00000 0.00010 0.00010 -1.53274 D57 2.73719 0.00000 0.00000 0.00010 0.00010 2.73730 D58 1.19641 0.00000 0.00000 0.00000 0.00000 1.19642 D59 -1.77604 0.00000 0.00000 0.00000 0.00000 -1.77605 D60 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D61 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D62 2.94903 0.00000 0.00000 0.00002 0.00002 2.94904 D63 -0.02343 0.00000 0.00000 0.00001 0.00001 -0.02342 D64 3.12877 0.00000 0.00000 -0.00002 -0.00002 3.12875 D65 -0.00988 0.00000 0.00000 -0.00004 -0.00004 -0.00992 D66 -1.20530 0.00000 0.00000 0.00003 0.00003 -1.20527 D67 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 D68 0.45705 0.00000 0.00000 0.00004 0.00004 0.45709 D69 -2.68160 0.00000 0.00000 0.00002 0.00002 -2.68159 D70 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D71 2.08854 0.00000 0.00000 -0.00016 -0.00016 2.08838 D72 -2.16537 0.00000 0.00000 -0.00017 -0.00017 -2.16554 D73 -2.08821 0.00000 0.00000 -0.00017 -0.00017 -2.08838 D74 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D75 2.02945 0.00000 0.00000 -0.00019 -0.00019 2.02927 D76 2.16572 0.00000 0.00000 -0.00018 -0.00018 2.16554 D77 -2.02907 0.00000 0.00000 -0.00019 -0.00019 -2.02927 D78 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D79 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D80 -2.97311 0.00000 0.00000 -0.00001 -0.00001 -2.97312 D81 2.97315 0.00000 0.00000 -0.00003 -0.00003 2.97312 D82 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D83 0.01612 0.00000 0.00000 0.00001 0.00001 0.01613 D84 -3.12315 0.00000 0.00000 0.00000 0.00000 -3.12316 D85 -0.01615 0.00000 0.00000 0.00002 0.00002 -0.01613 D86 3.12313 0.00000 0.00000 0.00002 0.00002 3.12316 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.834262D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1704 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4101 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4882 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,16) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3944 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(4,17) 1.4882 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1262 -DE/DX = 0.0 ! ! R15 R(7,9) 1.124 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1262 -DE/DX = 0.0 ! ! R18 R(10,12) 1.124 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3968 -DE/DX = 0.0 ! ! R20 R(15,22) 1.0995 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0995 -DE/DX = 0.0 ! ! R22 R(17,20) 1.2205 -DE/DX = 0.0 ! ! R23 R(17,21) 1.4096 -DE/DX = 0.0 ! ! R24 R(18,19) 1.2205 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.4419 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.6219 -DE/DX = 0.0 ! ! A3 A(2,1,18) 99.5917 -DE/DX = 0.0 ! ! A4 A(4,1,5) 125.9804 -DE/DX = 0.0 ! ! A5 A(4,1,18) 106.9856 -DE/DX = 0.0 ! ! A6 A(5,1,18) 120.4094 -DE/DX = 0.0 ! ! A7 A(1,2,7) 99.8015 -DE/DX = 0.0 ! ! A8 A(1,2,14) 97.5547 -DE/DX = 0.0 ! ! A9 A(1,2,16) 92.7346 -DE/DX = 0.0 ! ! A10 A(7,2,14) 115.8577 -DE/DX = 0.0 ! ! A11 A(7,2,16) 119.6932 -DE/DX = 0.0 ! ! A12 A(14,2,16) 120.4824 -DE/DX = 0.0 ! ! A13 A(4,3,10) 99.7996 -DE/DX = 0.0 ! ! A14 A(4,3,13) 97.5528 -DE/DX = 0.0 ! ! A15 A(4,3,15) 92.7353 -DE/DX = 0.0 ! ! A16 A(10,3,13) 115.8571 -DE/DX = 0.0 ! ! A17 A(10,3,15) 119.6954 -DE/DX = 0.0 ! ! A18 A(13,3,15) 120.482 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4361 -DE/DX = 0.0 ! ! A20 A(1,4,6) 125.9817 -DE/DX = 0.0 ! ! A21 A(1,4,17) 106.987 -DE/DX = 0.0 ! ! A22 A(3,4,6) 89.6237 -DE/DX = 0.0 ! ! A23 A(3,4,17) 99.5884 -DE/DX = 0.0 ! ! A24 A(6,4,17) 120.4102 -DE/DX = 0.0 ! ! A25 A(2,7,8) 107.314 -DE/DX = 0.0 ! ! A26 A(2,7,9) 110.247 -DE/DX = 0.0 ! ! A27 A(2,7,10) 113.5178 -DE/DX = 0.0 ! ! A28 A(8,7,9) 106.285 -DE/DX = 0.0 ! ! A29 A(8,7,10) 109.1559 -DE/DX = 0.0 ! ! A30 A(9,7,10) 110.0259 -DE/DX = 0.0 ! ! A31 A(3,10,7) 113.5172 -DE/DX = 0.0 ! ! A32 A(3,10,11) 107.3153 -DE/DX = 0.0 ! ! A33 A(3,10,12) 110.2457 -DE/DX = 0.0 ! ! A34 A(7,10,11) 109.1565 -DE/DX = 0.0 ! ! A35 A(7,10,12) 110.0254 -DE/DX = 0.0 ! ! A36 A(11,10,12) 106.2856 -DE/DX = 0.0 ! ! A37 A(3,15,16) 118.1166 -DE/DX = 0.0 ! ! A38 A(3,15,22) 120.7677 -DE/DX = 0.0 ! ! A39 A(16,15,22) 120.3947 -DE/DX = 0.0 ! ! A40 A(2,16,15) 118.1157 -DE/DX = 0.0 ! ! A41 A(2,16,23) 120.7678 -DE/DX = 0.0 ! ! A42 A(15,16,23) 120.3957 -DE/DX = 0.0 ! ! A43 A(4,17,20) 134.8496 -DE/DX = 0.0 ! ! A44 A(4,17,21) 109.0504 -DE/DX = 0.0 ! ! A45 A(20,17,21) 116.0997 -DE/DX = 0.0 ! ! A46 A(1,18,19) 134.8496 -DE/DX = 0.0 ! ! A47 A(1,18,21) 109.051 -DE/DX = 0.0 ! ! A48 A(19,18,21) 116.0992 -DE/DX = 0.0 ! ! A49 A(17,21,18) 107.9173 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -61.3998 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -179.3942 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 59.3652 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 170.7381 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 52.7437 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -68.4969 -DE/DX = 0.0 ! ! D7 D(18,1,2,7) 49.9245 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -68.0699 -DE/DX = 0.0 ! ! D9 D(18,1,2,16) 170.6894 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0025 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -102.6787 -DE/DX = 0.0 ! ! D12 D(2,1,4,17) 106.1733 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 102.6855 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0043 -DE/DX = 0.0 ! ! D15 D(5,1,4,17) -151.1438 -DE/DX = 0.0 ! ! D16 D(18,1,4,3) -106.1737 -DE/DX = 0.0 ! ! D17 D(18,1,4,6) 151.1451 -DE/DX = 0.0 ! ! D18 D(18,1,4,17) -0.003 -DE/DX = 0.0 ! ! D19 D(2,1,18,19) 69.0557 -DE/DX = 0.0 ! ! D20 D(2,1,18,21) -111.1118 -DE/DX = 0.0 ! ! D21 D(4,1,18,19) -179.2613 -DE/DX = 0.0 ! ! D22 D(4,1,18,21) 0.5712 -DE/DX = 0.0 ! ! D23 D(5,1,18,19) -26.1897 -DE/DX = 0.0 ! ! D24 D(5,1,18,21) 153.6427 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -173.3159 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) -57.9717 -DE/DX = 0.0 ! ! D27 D(1,2,7,10) 65.9862 -DE/DX = 0.0 ! ! D28 D(14,2,7,8) -69.9015 -DE/DX = 0.0 ! ! D29 D(14,2,7,9) 45.4427 -DE/DX = 0.0 ! ! D30 D(14,2,7,10) 169.4006 -DE/DX = 0.0 ! ! D31 D(16,2,7,8) 87.811 -DE/DX = 0.0 ! ! D32 D(16,2,7,9) -156.8447 -DE/DX = 0.0 ! ! D33 D(16,2,7,10) -32.8869 -DE/DX = 0.0 ! ! D34 D(1,2,16,15) -68.5494 -DE/DX = 0.0 ! ! D35 D(1,2,16,23) 101.7615 -DE/DX = 0.0 ! ! D36 D(7,2,16,15) 34.361 -DE/DX = 0.0 ! ! D37 D(7,2,16,23) -155.3281 -DE/DX = 0.0 ! ! D38 D(14,2,16,15) -168.9685 -DE/DX = 0.0 ! ! D39 D(14,2,16,23) 1.3424 -DE/DX = 0.0 ! ! D40 D(10,3,4,1) 61.3978 -DE/DX = 0.0 ! ! D41 D(10,3,4,6) -170.7393 -DE/DX = 0.0 ! ! D42 D(10,3,4,17) -49.9248 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) 179.3907 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) -52.7465 -DE/DX = 0.0 ! ! D45 D(13,3,4,17) 68.068 -DE/DX = 0.0 ! ! D46 D(15,3,4,1) -59.3692 -DE/DX = 0.0 ! ! D47 D(15,3,4,6) 68.4936 -DE/DX = 0.0 ! ! D48 D(15,3,4,17) -170.6919 -DE/DX = 0.0 ! ! D49 D(4,3,10,7) -65.9995 -DE/DX = 0.0 ! ! D50 D(4,3,10,11) 173.3013 -DE/DX = 0.0 ! ! D51 D(4,3,10,12) 57.9563 -DE/DX = 0.0 ! ! D52 D(13,3,10,7) -169.4106 -DE/DX = 0.0 ! ! D53 D(13,3,10,11) 69.8902 -DE/DX = 0.0 ! ! D54 D(13,3,10,12) -45.4547 -DE/DX = 0.0 ! ! D55 D(15,3,10,7) 32.8738 -DE/DX = 0.0 ! ! D56 D(15,3,10,11) -87.8254 -DE/DX = 0.0 ! ! D57 D(15,3,10,12) 156.8297 -DE/DX = 0.0 ! ! D58 D(4,3,15,16) 68.5495 -DE/DX = 0.0 ! ! D59 D(4,3,15,22) -101.7598 -DE/DX = 0.0 ! ! D60 D(10,3,15,16) -34.3596 -DE/DX = 0.0 ! ! D61 D(10,3,15,22) 155.3312 -DE/DX = 0.0 ! ! D62 D(13,3,15,16) 168.9668 -DE/DX = 0.0 ! ! D63 D(13,3,15,22) -1.3425 -DE/DX = 0.0 ! ! D64 D(1,4,17,20) 179.2654 -DE/DX = 0.0 ! ! D65 D(1,4,17,21) -0.5662 -DE/DX = 0.0 ! ! D66 D(3,4,17,20) -69.0587 -DE/DX = 0.0 ! ! D67 D(3,4,17,21) 111.1096 -DE/DX = 0.0 ! ! D68 D(6,4,17,20) 26.187 -DE/DX = 0.0 ! ! D69 D(6,4,17,21) -153.6446 -DE/DX = 0.0 ! ! D70 D(2,7,10,3) 0.0088 -DE/DX = 0.0 ! ! D71 D(2,7,10,11) 119.6647 -DE/DX = 0.0 ! ! D72 D(2,7,10,12) -124.0667 -DE/DX = 0.0 ! ! D73 D(8,7,10,3) -119.6454 -DE/DX = 0.0 ! ! D74 D(8,7,10,11) 0.0105 -DE/DX = 0.0 ! ! D75 D(8,7,10,12) 116.2791 -DE/DX = 0.0 ! ! D76 D(9,7,10,3) 124.0868 -DE/DX = 0.0 ! ! D77 D(9,7,10,11) -116.2573 -DE/DX = 0.0 ! ! D78 D(9,7,10,12) 0.0113 -DE/DX = 0.0 ! ! D79 D(3,15,16,2) 0.0018 -DE/DX = 0.0 ! ! D80 D(3,15,16,23) -170.3465 -DE/DX = 0.0 ! ! D81 D(22,15,16,2) 170.3487 -DE/DX = 0.0 ! ! D82 D(22,15,16,23) 0.0003 -DE/DX = 0.0 ! ! D83 D(4,17,21,18) 0.9235 -DE/DX = 0.0 ! ! D84 D(20,17,21,18) -178.9435 -DE/DX = 0.0 ! ! D85 D(1,18,21,17) -0.9254 -DE/DX = 0.0 ! ! D86 D(19,18,21,17) 178.9424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RAM1|ZDO|C10H10O3|JS4913|09-Feb-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-0.2661208991,0.7046300056,-1.0783109741|C,1 .4011903689,1.3553088499,0.1493880719|C,1.4006040075,-1.3556858577,0.1 506241108|C,-0.2664338942,-0.7054749724,-1.0777332178|H,0.0892680908,1 .3461186506,-1.8881999726|H,0.0887246235,-1.3478043607,-1.8870556665|C ,1.0010847838,0.7615276714,1.4558080601|H,1.7310680207,1.1311922584,2. 2295824101|H,-0.0084228387,1.1468689711,1.7653524671|C,1.0006418991,-0 .7605512441,1.456470306|H,1.7302642688,-1.1299778487,2.2306956052|H,-0 .0091565096,-1.145029078,1.7661529171|H,1.2411601016,-2.4415249241,0.0 482290016|H,1.2422040387,2.441122671,0.0460121132|C,2.333848969,-0.699 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92,0.00000132,0.00000006,0.00000020,0.00000030,-0.00000085,0.00000002, -0.00000137,-0.00000032,0.00000035,-0.00000020,-0.00000026,0.00000042, 0.00000091,0.00000059|||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 09 15:15:16 2016.