Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4992. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts o ptimsed exo am1 ylc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 scrf=check guess=tcheck geom=conne ctivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=2,116=1,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=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=700000,70=5,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55109 1.01218 -0.36171 C 1.27303 1.43408 0.29897 C 1.75503 -1.18942 0.17183 C 2.6516 -0.3196 -0.50991 H 3.29244 1.7594 -0.6536 H 3.49905 -0.8582 -0.94269 C -0.38261 0.74248 -0.97404 H -0.33189 1.23173 -1.97999 C -0.56572 -0.68716 -1.22515 H -0.55371 -1.022 -2.29687 H 1.85407 -2.28748 -0.03582 H 1.21093 2.5405 0.45564 C 1.4647 -0.77969 1.62924 H 0.40741 -1.10966 1.98989 C 1.16453 0.70964 1.64624 H 0.12357 0.85571 2.04423 C -1.74306 0.99152 -0.36474 C -1.56721 -1.28654 -0.43351 O -2.36785 2.00524 -0.10097 O -2.01257 -2.39817 -0.20031 O -2.38892 -0.21423 -0.07143 H 1.68616 -1.8785 1.61671 H 1.85459 1.23261 2.36453 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4993 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3438 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0923 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1192 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5335 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4231 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1219 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.5415 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0934 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.463 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.5113 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1229 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.4103 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1648 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.5194 calculate D2E/DX2 analytically ! ! R18 R(13,22) 1.121 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.125 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.2197 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.3989 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.22 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.3986 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.0323 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2517 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.7079 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 107.3415 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7788 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 108.3313 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4888 calculate D2E/DX2 analytically ! ! A8 A(7,2,15) 107.8549 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 109.8832 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 116.9976 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 114.1494 calculate D2E/DX2 analytically ! ! A12 A(11,3,13) 116.8571 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 120.3852 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 126.144 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 112.1371 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 110.389 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 120.0459 calculate D2E/DX2 analytically ! ! A18 A(2,7,17) 113.1009 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 106.1664 calculate D2E/DX2 analytically ! ! A20 A(8,7,17) 109.3268 calculate D2E/DX2 analytically ! ! A21 A(9,7,17) 96.7508 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 116.9923 calculate D2E/DX2 analytically ! ! A23 A(7,9,18) 114.0691 calculate D2E/DX2 analytically ! ! A24 A(10,9,18) 114.6214 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 112.8545 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 107.9586 calculate D2E/DX2 analytically ! ! A27 A(3,13,22) 72.0416 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 95.4449 calculate D2E/DX2 analytically ! ! A29 A(14,13,22) 84.5549 calculate D2E/DX2 analytically ! ! A30 A(2,15,13) 116.0563 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 108.3741 calculate D2E/DX2 analytically ! ! A32 A(2,15,23) 107.3333 calculate D2E/DX2 analytically ! ! A33 A(13,15,16) 108.3198 calculate D2E/DX2 analytically ! ! A34 A(13,15,23) 109.9761 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 106.355 calculate D2E/DX2 analytically ! ! A36 A(7,17,19) 133.2572 calculate D2E/DX2 analytically ! ! A37 A(7,17,21) 110.9833 calculate D2E/DX2 analytically ! ! A38 A(19,17,21) 115.7554 calculate D2E/DX2 analytically ! ! A39 A(9,18,20) 138.9172 calculate D2E/DX2 analytically ! ! A40 A(9,18,21) 103.6907 calculate D2E/DX2 analytically ! ! A41 A(20,18,21) 115.7617 calculate D2E/DX2 analytically ! ! A42 A(17,21,18) 109.5905 calculate D2E/DX2 analytically ! ! A43 L(15,13,22,3,-1) 180.0002 calculate D2E/DX2 analytically ! ! A44 L(15,13,22,3,-2) 180.0001 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -60.2649 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 177.8082 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 55.9563 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 120.7041 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -1.2228 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -123.0747 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -12.8356 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -178.5779 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 166.1203 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.378 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -62.3394 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 61.5874 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 174.8137 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 61.0059 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -175.0674 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,17) -61.841 calculate D2E/DX2 analytically ! ! D17 D(15,2,7,8) -178.8745 calculate D2E/DX2 analytically ! ! D18 D(15,2,7,9) -54.9477 calculate D2E/DX2 analytically ! ! D19 D(15,2,7,17) 58.2786 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,13) -46.4711 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) -168.5497 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,23) 76.9626 calculate D2E/DX2 analytically ! ! D23 D(7,2,15,13) 69.4171 calculate D2E/DX2 analytically ! ! D24 D(7,2,15,16) -52.6615 calculate D2E/DX2 analytically ! ! D25 D(7,2,15,23) -167.1491 calculate D2E/DX2 analytically ! ! D26 D(12,2,15,13) -170.0824 calculate D2E/DX2 analytically ! ! D27 D(12,2,15,16) 67.839 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,23) -46.6487 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,1) 176.7759 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,6) -15.6226 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -41.589 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 126.0125 calculate D2E/DX2 analytically ! ! D33 D(4,3,13,14) 150.8603 calculate D2E/DX2 analytically ! ! D34 D(4,3,13,15) 46.6868 calculate D2E/DX2 analytically ! ! D35 D(4,3,13,22) -133.3133 calculate D2E/DX2 analytically ! ! D36 D(11,3,13,14) -67.4482 calculate D2E/DX2 analytically ! ! D37 D(11,3,13,15) -171.6217 calculate D2E/DX2 analytically ! ! D38 D(11,3,13,22) 8.3782 calculate D2E/DX2 analytically ! ! D39 D(2,7,9,10) -122.1735 calculate D2E/DX2 analytically ! ! D40 D(2,7,9,18) 100.13 calculate D2E/DX2 analytically ! ! D41 D(8,7,9,10) 3.7513 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,18) -133.9453 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,10) 116.1656 calculate D2E/DX2 analytically ! ! D44 D(17,7,9,18) -21.531 calculate D2E/DX2 analytically ! ! D45 D(2,7,17,19) 66.251 calculate D2E/DX2 analytically ! ! D46 D(2,7,17,21) -114.5315 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,19) -57.1835 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,21) 122.034 calculate D2E/DX2 analytically ! ! D49 D(9,7,17,19) -166.977 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,21) 12.2405 calculate D2E/DX2 analytically ! ! D51 D(7,9,18,20) -173.235 calculate D2E/DX2 analytically ! ! D52 D(7,9,18,21) 22.9955 calculate D2E/DX2 analytically ! ! D53 D(10,9,18,20) 48.0436 calculate D2E/DX2 analytically ! ! D54 D(10,9,18,21) -115.726 calculate D2E/DX2 analytically ! ! D55 D(3,13,15,2) -2.4507 calculate D2E/DX2 analytically ! ! D56 D(3,13,15,16) 119.6567 calculate D2E/DX2 analytically ! ! D57 D(3,13,15,23) -124.4966 calculate D2E/DX2 analytically ! ! D58 D(14,13,15,2) -118.6203 calculate D2E/DX2 analytically ! ! D59 D(14,13,15,16) 3.4871 calculate D2E/DX2 analytically ! ! D60 D(14,13,15,23) 119.3338 calculate D2E/DX2 analytically ! ! D61 D(7,17,21,18) 0.1239 calculate D2E/DX2 analytically ! ! D62 D(19,17,21,18) 179.4912 calculate D2E/DX2 analytically ! ! D63 D(9,18,21,17) -13.1846 calculate D2E/DX2 analytically ! ! D64 D(20,18,21,17) 178.583 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 2.551085 1.012175 -0.361709 2 6 0 1.273028 1.434080 0.298967 3 6 0 1.755032 -1.189422 0.171827 4 6 0 2.651597 -0.319597 -0.509911 5 1 0 3.292436 1.759397 -0.653597 6 1 0 3.499047 -0.858196 -0.942693 7 6 0 -0.382611 0.742481 -0.974043 8 1 0 -0.331894 1.231728 -1.979995 9 6 0 -0.565723 -0.687159 -1.225148 10 1 0 -0.553709 -1.022001 -2.296865 11 1 0 1.854068 -2.287478 -0.035819 12 1 0 1.210928 2.540500 0.455638 13 6 0 1.464698 -0.779689 1.629242 14 1 0 0.407414 -1.109657 1.989894 15 6 0 1.164525 0.709638 1.646236 16 1 0 0.123569 0.855708 2.044229 17 6 0 -1.743062 0.991518 -0.364742 18 6 0 -1.567214 -1.286537 -0.433505 19 8 0 -2.367847 2.005238 -0.100967 20 8 0 -2.012567 -2.398168 -0.200309 21 8 0 -2.388921 -0.214229 -0.071434 22 1 0 1.686159 -1.878496 1.616707 23 1 0 1.854588 1.232608 2.364527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499309 0.000000 3 C 2.401123 2.670441 0.000000 4 C 1.343758 2.372787 1.423093 0.000000 5 H 1.092309 2.256373 3.426437 2.180260 0.000000 6 H 2.175882 3.428032 2.096057 1.093416 2.641601 7 C 3.009030 2.200000 3.100771 3.248053 3.826587 8 H 3.313401 2.794707 3.853253 3.670011 3.895322 9 C 3.653458 3.194305 2.754943 3.316295 4.604095 10 H 4.185983 4.013433 3.384192 3.736384 5.022881 11 H 3.388178 3.781492 1.121897 2.175631 4.339095 12 H 2.190857 1.119182 3.780068 3.344842 2.484593 13 C 2.890485 2.589815 1.541504 2.489256 3.872846 14 H 3.824597 3.174763 2.264466 3.451026 4.852100 15 C 2.458846 1.533533 2.475684 2.814193 3.304426 16 H 3.421382 2.168342 3.217160 3.780992 4.258713 17 C 4.294198 3.119803 4.157051 4.588369 5.101893 18 C 4.716951 4.000656 3.378340 4.328878 5.739543 19 O 5.024943 3.707039 5.222873 5.546794 5.692508 20 O 5.699423 5.072527 3.974211 5.115735 6.755285 21 O 5.098235 4.032864 4.264097 5.060652 6.042511 22 H 3.608076 3.588910 1.602263 2.807979 4.579156 23 H 2.822421 2.155306 3.268650 3.362582 3.384373 6 7 8 9 10 6 H 0.000000 7 C 4.198859 0.000000 8 H 4.485520 1.119764 0.000000 9 C 4.078160 1.463030 2.075234 0.000000 10 H 4.276149 2.211907 2.286679 1.122871 0.000000 11 H 2.360344 3.881192 4.576359 3.135429 3.537111 12 H 4.329197 2.795751 3.166306 4.049607 4.835456 13 C 3.280182 3.536474 4.505567 3.504100 4.421199 14 H 4.268665 3.583222 4.667834 3.385557 4.394058 15 C 3.822388 3.043119 3.957448 3.631756 4.636696 16 H 4.822138 3.062516 4.067335 3.680270 4.778032 17 C 5.588844 1.511323 2.158271 2.223598 3.033467 18 C 5.109770 2.410888 3.203015 1.410297 2.137588 19 O 6.582416 2.509578 2.876485 3.429350 4.156590 20 O 5.770662 3.622030 4.378137 2.463982 2.901319 21 O 5.986815 2.399017 3.156700 2.208795 2.995504 22 H 3.298198 4.226265 5.165491 3.816595 4.589841 23 H 4.244221 4.048621 4.863699 4.735946 5.710668 11 12 13 14 15 11 H 0.000000 12 H 4.895358 0.000000 13 C 2.279795 3.530637 0.000000 14 H 2.753831 4.040201 1.164817 0.000000 15 C 3.505351 2.184429 1.519371 2.000289 0.000000 16 H 4.147390 2.558221 2.155311 1.986500 1.123977 17 C 4.878459 3.434884 4.171675 3.818874 3.546485 18 C 3.586811 4.811950 3.701934 3.131023 3.971453 19 O 6.021314 3.661140 5.043594 4.666513 4.148367 20 O 3.871715 5.933939 4.249483 3.509068 4.812703 21 O 4.722562 4.563470 4.249991 3.587527 4.053505 22 H 1.710644 4.593632 1.120972 1.538041 2.640343 23 H 4.260595 2.401819 2.177613 2.778646 1.125001 16 17 18 19 20 16 H 0.000000 17 C 3.050557 0.000000 18 C 3.686072 2.285867 0.000000 19 O 3.482878 1.219656 3.404024 0.000000 20 O 4.493188 3.404357 1.220018 4.418832 0.000000 21 O 3.454476 1.398925 1.398621 2.219764 2.219874 22 H 3.178102 4.891082 3.890787 5.871010 4.153575 23 H 1.800298 4.522181 5.087614 4.950210 5.892013 21 22 23 21 O 0.000000 22 H 4.714433 0.000000 23 H 5.102413 3.204149 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 -2.552719 -0.786868 -0.783932 2 6 0 -1.442801 -1.321993 0.070264 3 6 0 -1.667739 1.334202 -0.088757 4 6 0 -2.511451 0.548986 -0.923490 5 1 0 -3.297682 -1.464780 -1.206547 6 1 0 -3.225829 1.161628 -1.480170 7 6 0 0.454000 -0.775950 -0.901323 8 1 0 0.527850 -1.255972 -1.910281 9 6 0 0.799398 0.632595 -1.094087 10 1 0 0.993627 0.970191 -2.147246 11 1 0 -1.635482 2.437292 -0.290756 12 1 0 -1.503655 -2.430005 0.215778 13 6 0 -1.658724 0.896313 1.389218 14 1 0 -0.650929 1.130477 1.924300 15 6 0 -1.495838 -0.613766 1.429428 16 1 0 -0.551550 -0.852434 1.990393 17 6 0 1.668347 -1.146028 -0.081262 18 6 0 1.704581 1.138837 -0.138419 19 8 0 2.150658 -2.211763 0.263913 20 8 0 2.200050 2.206071 0.184019 21 8 0 2.359042 -0.002947 0.335029 22 1 0 -1.778898 2.010431 1.359554 23 1 0 -2.337778 -1.075675 2.015434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286305 0.6772804 0.5497267 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 452.8344889109 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.028662 -0.057226 -0.009879 0.997901 Ang=-183.28 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) = 0.203668746737 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0044 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=1.32D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.90D-03 Max=3.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.87D-04 Max=1.27D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.96D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.89D-05 Max=9.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.37D-05 Max=2.58D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.43D-06 Max=3.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.15D-07 Max=8.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 66 RMS=1.21D-07 Max=2.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 31 RMS=2.47D-08 Max=3.85D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.05D-09 Max=6.48D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.53901 -1.45179 -1.43253 -1.35932 -1.21861 Alpha occ. eigenvalues -- -1.19381 -1.16330 -0.97402 -0.88606 -0.87268 Alpha occ. eigenvalues -- -0.81628 -0.77982 -0.67373 -0.65941 -0.65404 Alpha occ. eigenvalues -- -0.63566 -0.61378 -0.58086 -0.57728 -0.56958 Alpha occ. eigenvalues -- -0.54383 -0.54014 -0.52050 -0.51713 -0.50999 Alpha occ. eigenvalues -- -0.48159 -0.45149 -0.44212 -0.43898 -0.42434 Alpha occ. eigenvalues -- -0.41592 -0.41143 -0.37660 -0.30169 Alpha virt. eigenvalues -- -0.07428 -0.02305 0.02981 0.03458 0.04902 Alpha virt. eigenvalues -- 0.06180 0.08361 0.09797 0.10726 0.12018 Alpha virt. eigenvalues -- 0.12275 0.12298 0.12600 0.12884 0.13622 Alpha virt. eigenvalues -- 0.13968 0.14311 0.14562 0.15305 0.15657 Alpha virt. eigenvalues -- 0.16083 0.16201 0.16614 0.16943 0.18311 Alpha virt. eigenvalues -- 0.21070 0.23917 0.24658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071657 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.115836 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.189132 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849737 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861462 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 4.082725 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857845 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.377502 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834372 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867955 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873930 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.253206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.905921 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.063486 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.898100 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.696992 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.647900 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 6.268492 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.278915 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.284063 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.761120 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.912318 Mulliken charges: 1 1 C -0.071657 2 C -0.115836 3 C -0.047337 4 C -0.189132 5 H 0.150263 6 H 0.138538 7 C -0.082725 8 H 0.142155 9 C -0.377502 10 H 0.165628 11 H 0.132045 12 H 0.126070 13 C -0.253206 14 H 0.094079 15 C -0.063486 16 H 0.101900 17 C 0.303008 18 C 0.352100 19 O -0.268492 20 O -0.278915 21 O -0.284063 22 H 0.238880 23 H 0.087682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078607 2 C 0.010233 3 C 0.084708 4 C -0.050594 7 C 0.059431 9 C -0.211874 13 C 0.079754 15 C 0.126097 17 C 0.303008 18 C 0.352100 19 O -0.268492 20 O -0.278915 21 O -0.284063 APT charges: 1 1 C -0.071657 2 C -0.115836 3 C -0.047337 4 C -0.189132 5 H 0.150263 6 H 0.138538 7 C -0.082725 8 H 0.142155 9 C -0.377502 10 H 0.165628 11 H 0.132045 12 H 0.126070 13 C -0.253206 14 H 0.094079 15 C -0.063486 16 H 0.101900 17 C 0.303008 18 C 0.352100 19 O -0.268492 20 O -0.278915 21 O -0.284063 22 H 0.238880 23 H 0.087682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.078607 2 C 0.010233 3 C 0.084708 4 C -0.050594 7 C 0.059431 9 C -0.211874 13 C 0.079754 15 C 0.126097 17 C 0.303008 18 C 0.352100 19 O -0.268492 20 O -0.278915 21 O -0.284063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.2936 Y= 0.7502 Z= -1.3439 Tot= 7.4542 N-N= 4.528344889109D+02 E-N=-8.086573041006D+02 KE=-4.654964856653D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 134.194 11.495 126.000 -3.208 -2.401 61.827 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 -0.069579465 0.044583032 0.021443956 2 6 0.046622107 -0.020409739 -0.003854713 3 6 0.009801703 0.021509942 -0.011359393 4 6 -0.001307409 -0.059105275 0.014034955 5 1 -0.002648958 0.000716729 -0.008922019 6 1 0.004773715 0.004345434 -0.015781921 7 6 -0.026277202 -0.034471433 -0.019496793 8 1 0.021723223 0.015482687 0.016767326 9 6 0.092550355 0.023115697 -0.036733093 10 1 0.020603830 -0.005399081 0.018045774 11 1 -0.011484319 0.009790800 -0.010026004 12 1 -0.013542461 -0.010572715 -0.010819220 13 6 -0.096109086 -0.009708736 -0.094533205 14 1 -0.000076303 -0.001716683 -0.004834892 15 6 0.018656560 0.006696075 0.007791975 16 1 0.000135045 -0.000024901 -0.000895911 17 6 0.012883998 0.020392164 0.027359340 18 6 -0.028552771 -0.010036623 0.002069346 19 8 -0.003518444 0.003742749 -0.000677354 20 8 0.001965523 -0.008033494 0.008390785 21 8 -0.028310607 0.014272571 0.028225090 22 1 0.051203549 -0.006816836 0.074765997 23 1 0.000487416 0.001647636 -0.000960027 ------------------------------------------------------------------- Cartesian Forces: Max 0.096109086 RMS 0.029757736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078887471 RMS 0.020405368 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 --- -0.38188 -0.03232 -0.00109 0.00577 0.00619 Eigenvalues --- 0.00692 0.00956 0.01087 0.01340 0.01474 Eigenvalues --- 0.02039 0.02248 0.02515 0.02518 0.02653 Eigenvalues --- 0.02821 0.03173 0.03532 0.03931 0.04091 Eigenvalues --- 0.04249 0.04828 0.05322 0.05792 0.06378 Eigenvalues --- 0.07445 0.08516 0.08657 0.09270 0.10086 Eigenvalues --- 0.10473 0.10754 0.11405 0.12888 0.13584 Eigenvalues --- 0.16893 0.17269 0.19576 0.20758 0.24666 Eigenvalues --- 0.27391 0.28199 0.29611 0.31301 0.31447 Eigenvalues --- 0.31616 0.32365 0.32517 0.34010 0.35838 Eigenvalues --- 0.36261 0.36921 0.38336 0.39762 0.41114 Eigenvalues --- 0.42632 0.44157 0.48367 0.51175 0.67470 Eigenvalues --- 0.76486 1.19002 1.20129 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 A7 1 -0.49544 -0.28595 0.25177 -0.24335 0.21498 D4 D46 D25 A8 D24 1 0.20942 0.20383 -0.17374 -0.16524 -0.16141 RFO step: Lambda0=2.375804063D-02 Lambda=-1.60747868D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.04228439 RMS(Int)= 0.00169320 Iteration 2 RMS(Cart)= 0.00189687 RMS(Int)= 0.00051923 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00051921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83328 -0.06425 0.00000 -0.08291 -0.08258 2.75070 R2 2.53933 0.03613 0.00000 0.04160 0.04172 2.58105 R3 2.06416 0.00108 0.00000 0.00297 0.00297 2.06714 R4 4.15740 -0.07889 0.00000 0.16829 0.16829 4.32569 R5 2.11495 -0.01122 0.00000 -0.00664 -0.00664 2.10831 R6 2.89796 -0.02444 0.00000 -0.01655 -0.01623 2.88173 R7 2.68926 -0.01527 0.00000 -0.03653 -0.03678 2.65248 R8 2.12008 -0.00874 0.00000 -0.00946 -0.00946 2.11061 R9 2.91302 0.00690 0.00000 -0.01777 -0.01819 2.89483 R10 2.06626 0.00781 0.00000 0.00309 0.00309 2.06935 R11 2.11605 -0.00731 0.00000 -0.00807 -0.00807 2.10798 R12 2.76473 -0.02814 0.00000 -0.05137 -0.05119 2.71354 R13 2.85599 0.01060 0.00000 -0.00410 -0.00382 2.85217 R14 2.12192 -0.01539 0.00000 -0.01023 -0.01023 2.11169 R15 2.66508 0.05319 0.00000 0.03380 0.03372 2.69879 R16 2.20119 -0.00094 0.00000 0.00103 0.00103 2.20222 R17 2.87120 -0.00160 0.00000 -0.00426 -0.00436 2.86684 R18 2.11833 0.01596 0.00000 -0.00085 -0.00085 2.11748 R19 2.12401 -0.00045 0.00000 -0.00030 -0.00030 2.12371 R20 2.12594 0.00045 0.00000 0.00119 0.00119 2.12713 R21 2.30482 0.00477 0.00000 -0.00127 -0.00127 2.30354 R22 2.64359 0.00758 0.00000 0.00705 0.00698 2.65057 R23 2.30550 0.00821 0.00000 -0.00132 -0.00132 2.30418 R24 2.64301 0.03585 0.00000 0.00567 0.00533 2.64835 A1 1.97279 0.00052 0.00000 0.01941 0.01920 1.99199 A2 2.09879 0.00063 0.00000 0.00422 0.00432 2.10311 A3 2.21147 -0.00109 0.00000 -0.02352 -0.02342 2.18805 A4 1.87346 -0.02516 0.00000 -0.03949 -0.03917 1.83430 A5 1.96836 0.00006 0.00000 0.01814 0.01738 1.98574 A6 1.89074 0.03195 0.00000 0.03474 0.03364 1.92438 A7 1.92839 0.01818 0.00000 0.00197 0.00224 1.93063 A8 1.88242 -0.02973 0.00000 -0.03310 -0.03263 1.84979 A9 1.91782 0.00295 0.00000 0.01491 0.01410 1.93192 A10 2.04199 -0.01106 0.00000 -0.00301 -0.00265 2.03934 A11 1.99228 0.00861 0.00000 0.02843 0.02709 2.01937 A12 2.03954 0.01116 0.00000 -0.00419 -0.00392 2.03562 A13 2.10112 -0.00728 0.00000 -0.00479 -0.00556 2.09556 A14 2.20163 -0.00724 0.00000 -0.01914 -0.01881 2.18282 A15 1.95716 0.01665 0.00000 0.02600 0.02640 1.98356 A16 1.92665 0.00355 0.00000 -0.03125 -0.03077 1.89588 A17 2.09520 -0.04773 0.00000 -0.03335 -0.03348 2.06171 A18 1.97398 -0.01738 0.00000 -0.02209 -0.02183 1.95215 A19 1.85295 0.01705 0.00000 0.03475 0.03344 1.88639 A20 1.90811 0.00896 0.00000 0.03216 0.03085 1.93896 A21 1.68862 0.04313 0.00000 0.03461 0.03429 1.72291 A22 2.04190 0.01457 0.00000 0.02509 0.02486 2.06677 A23 1.99088 -0.03453 0.00000 -0.01986 -0.01960 1.97128 A24 2.00052 0.01423 0.00000 0.01215 0.01209 2.01261 A25 1.96968 -0.00744 0.00000 -0.02526 -0.02568 1.94401 A26 1.88423 0.00174 0.00000 0.02276 0.02180 1.90603 A27 1.25736 0.07051 0.00000 0.09478 0.09590 1.35326 A28 1.66583 0.00964 0.00000 0.01120 0.01289 1.67872 A29 1.47576 -0.00022 0.00000 0.00850 0.01174 1.48750 A30 2.02556 -0.00569 0.00000 -0.00842 -0.00866 2.01691 A31 1.89148 0.00250 0.00000 0.00242 0.00249 1.89397 A32 1.87332 -0.00114 0.00000 -0.00111 -0.00103 1.87229 A33 1.89054 -0.00529 0.00000 0.00609 0.00626 1.89679 A34 1.91944 0.01020 0.00000 0.00344 0.00340 1.92284 A35 1.85625 -0.00018 0.00000 -0.00208 -0.00211 1.85413 A36 2.32578 0.00359 0.00000 0.00638 0.00617 2.33195 A37 1.93702 -0.00661 0.00000 -0.00924 -0.00883 1.92820 A38 2.02031 0.00310 0.00000 0.00286 0.00265 2.02296 A39 2.42456 -0.00888 0.00000 -0.01041 -0.01044 2.41412 A40 1.80974 0.01994 0.00000 0.01282 0.01258 1.82232 A41 2.02042 -0.00679 0.00000 0.00310 0.00314 2.02357 A42 1.91271 -0.01413 0.00000 -0.01091 -0.01116 1.90155 A43 3.14160 0.07225 0.00000 0.11754 0.11770 3.25929 A44 3.14159 -0.04836 0.00000 -0.08380 -0.08289 3.05870 D1 -1.05182 0.01827 0.00000 0.00075 0.00101 -1.05081 D2 3.10334 0.01276 0.00000 0.01408 0.01446 3.11780 D3 0.97662 -0.01338 0.00000 -0.04092 -0.04117 0.93545 D4 2.10668 0.01425 0.00000 -0.00629 -0.00612 2.10057 D5 -0.02134 0.00875 0.00000 0.00704 0.00734 -0.01400 D6 -2.14806 -0.01739 0.00000 -0.04795 -0.04830 -2.19636 D7 -0.22402 0.01261 0.00000 0.01323 0.01329 -0.21073 D8 -3.11677 -0.00083 0.00000 -0.00133 -0.00115 -3.11792 D9 2.89935 0.01695 0.00000 0.02118 0.02117 2.92052 D10 0.00660 0.00351 0.00000 0.00661 0.00673 0.01333 D11 -1.08803 0.00891 0.00000 0.00291 0.00312 -1.08491 D12 1.07490 -0.00335 0.00000 -0.00502 -0.00477 1.07013 D13 3.05107 0.00706 0.00000 0.00024 0.00080 3.05188 D14 1.06475 0.00384 0.00000 0.00074 0.00065 1.06540 D15 -3.05550 -0.00843 0.00000 -0.00719 -0.00724 -3.06274 D16 -1.07933 0.00199 0.00000 -0.00193 -0.00167 -1.08100 D17 -3.12195 -0.00026 0.00000 -0.00040 -0.00091 -3.12286 D18 -0.95902 -0.01252 0.00000 -0.00833 -0.00880 -0.96782 D19 1.01715 -0.00211 0.00000 -0.00307 -0.00323 1.01393 D20 -0.81107 0.00546 0.00000 0.01264 0.01315 -0.79792 D21 -2.94175 0.01443 0.00000 0.00862 0.00905 -2.93270 D22 1.34325 0.01399 0.00000 0.01040 0.01080 1.35405 D23 1.21156 -0.02310 0.00000 -0.03308 -0.03312 1.17844 D24 -0.91912 -0.01413 0.00000 -0.03710 -0.03722 -0.95634 D25 -2.91730 -0.01457 0.00000 -0.03532 -0.03547 -2.95277 D26 -2.96850 -0.01741 0.00000 -0.04211 -0.04216 -3.01066 D27 1.18401 -0.00844 0.00000 -0.04613 -0.04627 1.13774 D28 -0.81417 -0.00888 0.00000 -0.04435 -0.04451 -0.85869 D29 3.08532 -0.00511 0.00000 0.02315 0.02307 3.10839 D30 -0.27267 0.00387 0.00000 0.03035 0.03041 -0.24225 D31 -0.72586 0.01145 0.00000 0.05108 0.05112 -0.67474 D32 2.19933 0.02043 0.00000 0.05828 0.05847 2.25780 D33 2.63301 -0.00811 0.00000 -0.06017 -0.05955 2.57345 D34 0.81484 -0.01702 0.00000 -0.07392 -0.07408 0.74076 D35 -2.32676 0.03134 0.00000 0.00988 0.00882 -2.31794 D36 -1.17719 -0.00050 0.00000 -0.03184 -0.03109 -1.20828 D37 -2.99536 -0.00941 0.00000 -0.04559 -0.04561 -3.04097 D38 0.14623 0.03895 0.00000 0.03822 0.03728 0.18351 D39 -2.13233 0.00842 0.00000 0.03015 0.03020 -2.10213 D40 1.74760 0.01004 0.00000 0.00406 0.00394 1.75154 D41 0.06547 -0.00797 0.00000 -0.00715 -0.00782 0.05765 D42 -2.33779 -0.00635 0.00000 -0.03323 -0.03408 -2.37187 D43 2.02747 0.02147 0.00000 0.04841 0.04888 2.07635 D44 -0.37579 0.02309 0.00000 0.02233 0.02262 -0.35316 D45 1.15630 0.01829 0.00000 0.01150 0.01147 1.16776 D46 -1.99895 0.02588 0.00000 0.01081 0.01070 -1.98826 D47 -0.99804 0.01924 0.00000 0.04356 0.04404 -0.95400 D48 2.12989 0.02684 0.00000 0.04287 0.04327 2.17317 D49 -2.91430 -0.01951 0.00000 -0.01678 -0.01732 -2.93162 D50 0.21364 -0.01191 0.00000 -0.01746 -0.01809 0.19555 D51 -3.02352 0.00218 0.00000 0.01425 0.01416 -3.00936 D52 0.40135 -0.01934 0.00000 -0.01462 -0.01477 0.38658 D53 0.83852 0.00296 0.00000 -0.01725 -0.01735 0.82117 D54 -2.01980 -0.01856 0.00000 -0.04612 -0.04628 -2.06608 D55 -0.04277 -0.00123 0.00000 0.03498 0.03507 -0.00770 D56 2.08840 -0.00608 0.00000 0.03706 0.03717 2.12558 D57 -2.17288 -0.00373 0.00000 0.03989 0.04007 -2.13281 D58 -2.07031 0.00243 0.00000 0.05175 0.05163 -2.01868 D59 0.06086 -0.00241 0.00000 0.05383 0.05374 0.11460 D60 2.08277 -0.00007 0.00000 0.05666 0.05663 2.13940 D61 0.00216 0.01192 0.00000 0.01835 0.01831 0.02048 D62 3.13271 0.01808 0.00000 0.01785 0.01774 -3.13273 D63 -0.23012 0.00108 0.00000 -0.00259 -0.00248 -0.23259 D64 3.11686 -0.01288 0.00000 -0.02045 -0.02071 3.09616 Item Value Threshold Converged? Maximum Force 0.078887 0.000450 NO RMS Force 0.020405 0.000300 NO Maximum Displacement 0.212947 0.001800 NO RMS Displacement 0.042384 0.001200 NO Predicted change in Energy=-4.581534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528166 1.024593 -0.353832 2 6 0 1.316197 1.452229 0.329585 3 6 0 1.748297 -1.186839 0.154145 4 6 0 2.625214 -0.326943 -0.525396 5 1 0 3.272913 1.758658 -0.674886 6 1 0 3.468839 -0.842376 -0.996317 7 6 0 -0.403162 0.730941 -0.998320 8 1 0 -0.323316 1.235545 -1.989949 9 6 0 -0.536471 -0.680560 -1.225958 10 1 0 -0.485372 -1.056885 -2.276900 11 1 0 1.853916 -2.279698 -0.050659 12 1 0 1.254356 2.554872 0.487924 13 6 0 1.408916 -0.787609 1.593622 14 1 0 0.323351 -1.102568 1.877208 15 6 0 1.165582 0.708659 1.652413 16 1 0 0.129157 0.889492 2.047490 17 6 0 -1.748530 0.988460 -0.364551 18 6 0 -1.541016 -1.283777 -0.409501 19 8 0 -2.370760 2.001325 -0.094640 20 8 0 -1.950236 -2.401758 -0.146068 21 8 0 -2.383495 -0.222479 -0.051840 22 1 0 1.651475 -1.876805 1.695531 23 1 0 1.870605 1.187965 2.387428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455609 0.000000 3 C 2.399306 2.679957 0.000000 4 C 1.365834 2.368538 1.403631 0.000000 5 H 1.093881 2.220720 3.418728 2.188971 0.000000 6 H 2.187059 3.414249 2.098209 1.095053 2.628133 7 C 3.015672 2.289057 3.104002 3.242505 3.830710 8 H 3.294287 2.848717 3.841439 3.644189 3.864699 9 C 3.613883 3.225040 2.716830 3.257620 4.556849 10 H 4.136684 4.041667 3.303959 3.643670 4.961698 11 H 3.385981 3.789592 1.116889 2.152563 4.325683 12 H 2.161688 1.115668 3.788903 3.348272 2.461840 13 C 2.886065 2.573570 1.531880 2.486328 3.886398 14 H 3.789929 3.147677 2.237525 3.416529 4.837325 15 C 2.445704 1.524945 2.485412 2.818838 3.310538 16 H 3.397035 2.162623 3.243073 3.785467 4.248528 17 C 4.276862 3.176392 4.150756 4.570098 5.089638 18 C 4.678666 4.024382 3.338664 4.276265 5.700944 19 O 5.002065 3.751683 5.214682 5.528665 5.678611 20 O 5.642618 5.074353 3.904523 5.038203 6.698508 21 O 5.076495 4.078953 4.247837 5.032130 6.025616 22 H 3.658768 3.613957 1.691537 2.877978 4.632983 23 H 2.823753 2.147539 3.262240 3.368816 3.416128 6 7 8 9 10 6 H 0.000000 7 C 4.179440 0.000000 8 H 4.436834 1.115494 0.000000 9 C 4.015150 1.435941 2.073783 0.000000 10 H 4.161934 2.199511 2.315997 1.117457 0.000000 11 H 2.359690 3.880259 4.567069 3.106851 3.453070 12 H 4.318356 2.878022 3.220174 4.075840 4.869876 13 C 3.309692 3.508245 4.464947 3.427247 4.317612 14 H 4.268365 3.486866 4.565068 3.247618 4.232343 15 C 3.837508 3.080233 3.970041 3.621040 4.613274 16 H 4.839174 3.096040 4.077425 3.691014 4.781881 17 C 5.565252 1.509303 2.175823 2.235339 3.071821 18 C 5.063382 2.387575 3.213658 1.428140 2.157091 19 O 6.557482 2.510369 2.893206 3.440494 4.203521 20 O 5.702716 3.596328 4.390528 2.475362 2.914610 21 O 5.960379 2.393022 3.182207 2.236043 3.041380 22 H 3.408650 4.275360 5.212416 3.840990 4.584604 23 H 4.257507 4.103922 4.896630 4.726728 5.687349 11 12 13 14 15 11 H 0.000000 12 H 4.901287 0.000000 13 C 2.264512 3.524008 0.000000 14 H 2.728541 4.021660 1.165364 0.000000 15 C 3.507782 2.184587 1.517064 2.010081 0.000000 16 H 4.173822 2.543976 2.157881 2.008733 1.123817 17 C 4.874116 3.492519 4.118049 3.700077 3.555065 18 C 3.556149 4.832671 3.600109 2.955966 3.942964 19 O 6.014730 3.713120 4.991426 4.558570 4.150770 20 O 3.807306 5.936290 4.112895 3.309190 4.755791 21 O 4.710393 4.608577 4.172445 3.438429 4.045669 22 H 1.803464 4.610399 1.120521 1.548019 2.631078 23 H 4.239013 2.419983 2.178572 2.810847 1.125629 16 17 18 19 20 16 H 0.000000 17 C 3.058341 0.000000 18 C 3.680949 2.282136 0.000000 19 O 3.474835 1.218981 3.402867 0.000000 20 O 4.468546 3.403234 1.219319 4.423417 0.000000 21 O 3.457902 1.402620 1.401444 2.224252 2.223927 22 H 3.177062 4.900379 3.869734 5.867109 4.079140 23 H 1.799246 4.550971 5.056826 4.981104 5.822675 21 22 23 21 O 0.000000 22 H 4.697987 0.000000 23 H 5.102622 3.149532 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 -2.535174 -0.803478 -0.755222 2 6 0 -1.488018 -1.336438 0.103972 3 6 0 -1.655382 1.330474 -0.100331 4 6 0 -2.485797 0.551354 -0.921040 5 1 0 -3.281118 -1.468934 -1.199422 6 1 0 -3.196475 1.139251 -1.511341 7 6 0 0.475392 -0.769690 -0.927339 8 1 0 0.509171 -1.265250 -1.926141 9 6 0 0.765425 0.624542 -1.111527 10 1 0 0.913610 1.003936 -2.152110 11 1 0 -1.631742 2.428396 -0.303924 12 1 0 -1.548249 -2.440240 0.254671 13 6 0 -1.583237 0.902809 1.368871 14 1 0 -0.532672 1.120713 1.823737 15 6 0 -1.483560 -0.609099 1.444276 16 1 0 -0.542117 -0.880717 1.994614 17 6 0 1.676420 -1.144970 -0.093856 18 6 0 1.677428 1.136716 -0.139153 19 8 0 2.157651 -2.208810 0.256254 20 8 0 2.135875 2.214207 0.200817 21 8 0 2.357254 0.005189 0.331515 22 1 0 -1.742959 2.009160 1.446606 23 1 0 -2.334681 -1.024324 2.052733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244198 0.6866331 0.5557895 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 453.4972258172 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000971 -0.002347 -0.001307 Ang= 0.33 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) = 0.158009526310 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0034 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 -0.057816520 0.036758195 0.017944081 2 6 0.055401577 -0.012044683 0.007234695 3 6 0.018935337 0.018122683 -0.005135081 4 6 -0.000433636 -0.050873451 0.013969407 5 1 -0.003058716 0.000150588 -0.010521561 6 1 0.001810297 0.005154213 -0.016126721 7 6 -0.036906395 -0.037089433 -0.029689685 8 1 0.022007110 0.016638619 0.016882309 9 6 0.066095493 0.023258691 -0.030505811 10 1 0.021590604 -0.006439566 0.016389455 11 1 -0.011651772 0.007464156 -0.007154604 12 1 -0.014549392 -0.007935594 -0.009724736 13 6 -0.091421739 -0.017231670 -0.091081402 14 1 -0.000092978 -0.000511559 -0.006264747 15 6 0.013903567 0.001699334 0.009998959 16 1 0.000125636 -0.000423860 -0.000143244 17 6 0.013839809 0.018441932 0.027345996 18 6 -0.023966429 -0.008923573 0.001493188 19 8 -0.002862954 0.002498322 -0.001427442 20 8 0.002507985 -0.005421566 0.006822905 21 8 -0.019715053 0.010289334 0.022404758 22 1 0.045704856 0.004514292 0.068582102 23 1 0.000553313 0.001904596 -0.001292822 ------------------------------------------------------------------- Cartesian Forces: Max 0.091421739 RMS 0.027245280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065613769 RMS 0.017110880 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 --- -0.38261 -0.03081 -0.00154 0.00577 0.00637 Eigenvalues --- 0.00693 0.00956 0.01087 0.01377 0.01592 Eigenvalues --- 0.02050 0.02266 0.02516 0.02536 0.02662 Eigenvalues --- 0.02832 0.03180 0.03537 0.03929 0.04095 Eigenvalues --- 0.04240 0.04823 0.05285 0.05771 0.06422 Eigenvalues --- 0.07448 0.08517 0.08657 0.09256 0.10098 Eigenvalues --- 0.10482 0.10746 0.11396 0.12877 0.13577 Eigenvalues --- 0.16889 0.17273 0.19568 0.20723 0.24673 Eigenvalues --- 0.27415 0.28195 0.29618 0.31311 0.31447 Eigenvalues --- 0.31641 0.32366 0.32517 0.34052 0.35840 Eigenvalues --- 0.36271 0.36919 0.38371 0.39745 0.41116 Eigenvalues --- 0.42642 0.44161 0.48366 0.51169 0.67453 Eigenvalues --- 0.76506 1.19002 1.20128 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 A7 1 0.49802 0.28887 -0.25402 0.24507 -0.21659 D4 D46 D25 A8 D24 1 -0.21053 -0.20346 0.17393 0.16354 0.16254 RFO step: Lambda0=1.161251375D-02 Lambda=-1.41851943D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.04599911 RMS(Int)= 0.00180649 Iteration 2 RMS(Cart)= 0.00194561 RMS(Int)= 0.00046282 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00046282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75070 -0.05090 0.00000 -0.07436 -0.07412 2.67658 R2 2.58105 0.03103 0.00000 0.03923 0.03931 2.62036 R3 2.06714 0.00111 0.00000 0.00243 0.00243 2.06957 R4 4.32569 -0.05340 0.00000 0.17188 0.17188 4.49758 R5 2.10831 -0.00842 0.00000 -0.00601 -0.00601 2.10230 R6 2.88173 -0.01859 0.00000 -0.01586 -0.01572 2.86601 R7 2.65248 -0.01309 0.00000 -0.03168 -0.03184 2.62063 R8 2.11061 -0.00709 0.00000 -0.00858 -0.00858 2.10203 R9 2.89483 0.00296 0.00000 -0.00898 -0.00919 2.88564 R10 2.06935 0.00590 0.00000 0.00230 0.00230 2.07165 R11 2.10798 -0.00591 0.00000 -0.00796 -0.00796 2.10002 R12 2.71354 -0.02268 0.00000 -0.04478 -0.04457 2.66897 R13 2.85217 0.00768 0.00000 -0.00596 -0.00566 2.84651 R14 2.11169 -0.01226 0.00000 -0.00889 -0.00889 2.10279 R15 2.69879 0.04160 0.00000 0.03148 0.03141 2.73020 R16 2.20222 -0.00130 0.00000 -0.01041 -0.01041 2.19181 R17 2.86684 -0.00144 0.00000 -0.00551 -0.00559 2.86125 R18 2.11748 0.01174 0.00000 -0.00037 -0.00037 2.11710 R19 2.12371 -0.00023 0.00000 0.00061 0.00061 2.12431 R20 2.12713 0.00031 0.00000 0.00095 0.00095 2.12808 R21 2.30354 0.00322 0.00000 -0.00151 -0.00151 2.30203 R22 2.65057 0.00577 0.00000 0.00681 0.00672 2.65729 R23 2.30418 0.00560 0.00000 -0.00166 -0.00166 2.30252 R24 2.64835 0.02636 0.00000 0.00299 0.00262 2.65097 A1 1.99199 0.00185 0.00000 0.01524 0.01527 2.00726 A2 2.10311 0.00113 0.00000 0.00778 0.00772 2.11083 A3 2.18805 -0.00294 0.00000 -0.02290 -0.02296 2.16509 A4 1.83430 -0.02077 0.00000 -0.04409 -0.04335 1.79095 A5 1.98574 0.00078 0.00000 0.02187 0.02087 2.00662 A6 1.92438 0.02632 0.00000 0.04015 0.03816 1.96254 A7 1.93063 0.01265 0.00000 0.01174 0.01210 1.94273 A8 1.84979 -0.02457 0.00000 -0.05339 -0.05289 1.79690 A9 1.93192 0.00278 0.00000 0.01550 0.01446 1.94638 A10 2.03934 -0.00808 0.00000 0.00362 0.00386 2.04320 A11 2.01937 0.00820 0.00000 0.01628 0.01534 2.03471 A12 2.03562 0.00829 0.00000 -0.00248 -0.00237 2.03325 A13 2.09556 -0.00635 0.00000 -0.00301 -0.00338 2.09218 A14 2.18282 -0.00730 0.00000 -0.01976 -0.01961 2.16321 A15 1.98356 0.01533 0.00000 0.02514 0.02528 2.00884 A16 1.89588 0.00002 0.00000 -0.03016 -0.02960 1.86628 A17 2.06171 -0.03815 0.00000 -0.04480 -0.04501 2.01670 A18 1.95215 -0.01537 0.00000 -0.01752 -0.01713 1.93503 A19 1.88639 0.01487 0.00000 0.03830 0.03670 1.92309 A20 1.93896 0.00818 0.00000 0.03103 0.02960 1.96856 A21 1.72291 0.03465 0.00000 0.03374 0.03324 1.75615 A22 2.06677 0.01323 0.00000 0.02564 0.02538 2.09214 A23 1.97128 -0.02733 0.00000 -0.01895 -0.01866 1.95262 A24 2.01261 0.01217 0.00000 0.01159 0.01148 2.02410 A25 1.94401 -0.00730 0.00000 -0.00614 -0.00643 1.93757 A26 1.90603 0.00324 0.00000 0.00931 0.00879 1.91482 A27 1.35326 0.06238 0.00000 0.07728 0.07780 1.43106 A28 1.67872 0.01038 0.00000 0.02956 0.03013 1.70885 A29 1.48750 0.00546 0.00000 0.04078 0.04215 1.52966 A30 2.01691 -0.00454 0.00000 0.00340 0.00328 2.02019 A31 1.89397 0.00166 0.00000 -0.00122 -0.00124 1.89273 A32 1.87229 -0.00065 0.00000 -0.00234 -0.00226 1.87003 A33 1.89679 -0.00364 0.00000 -0.00224 -0.00217 1.89462 A34 1.92284 0.00765 0.00000 0.00186 0.00187 1.92471 A35 1.85413 -0.00017 0.00000 0.00031 0.00029 1.85442 A36 2.33195 0.00281 0.00000 0.00665 0.00644 2.33838 A37 1.92820 -0.00530 0.00000 -0.00902 -0.00858 1.91962 A38 2.02296 0.00255 0.00000 0.00237 0.00215 2.02511 A39 2.41412 -0.00731 0.00000 -0.01067 -0.01070 2.40342 A40 1.82232 0.01552 0.00000 0.01147 0.01122 1.83354 A41 2.02357 -0.00470 0.00000 0.00418 0.00421 2.02778 A42 1.90155 -0.01099 0.00000 -0.00860 -0.00889 1.89267 A43 3.25929 0.06561 0.00000 0.08659 0.08658 3.34588 A44 3.05870 -0.04592 0.00000 -0.11747 -0.11707 2.94163 D1 -1.05081 0.01227 0.00000 0.01429 0.01461 -1.03621 D2 3.11780 0.01024 0.00000 0.01693 0.01736 3.13516 D3 0.93545 -0.01503 0.00000 -0.05231 -0.05287 0.88258 D4 2.10057 0.00914 0.00000 0.00174 0.00188 2.10245 D5 -0.01400 0.00711 0.00000 0.00439 0.00463 -0.00937 D6 -2.19636 -0.01816 0.00000 -0.06486 -0.06560 -2.26196 D7 -0.21073 0.01037 0.00000 0.00447 0.00426 -0.20647 D8 -3.11792 -0.00077 0.00000 -0.01177 -0.01173 -3.12966 D9 2.92052 0.01371 0.00000 0.01795 0.01765 2.93817 D10 0.01333 0.00256 0.00000 0.00171 0.00165 0.01498 D11 -1.08491 0.00722 0.00000 0.00525 0.00569 -1.07922 D12 1.07013 -0.00138 0.00000 -0.00252 -0.00183 1.06830 D13 3.05188 0.00704 0.00000 -0.00138 -0.00033 3.05154 D14 1.06540 0.00236 0.00000 0.01078 0.01050 1.07590 D15 -3.06274 -0.00625 0.00000 0.00301 0.00298 -3.05976 D16 -1.08100 0.00218 0.00000 0.00415 0.00448 -1.07652 D17 -3.12286 -0.00211 0.00000 0.00379 0.00278 -3.12008 D18 -0.96782 -0.01072 0.00000 -0.00398 -0.00474 -0.97256 D19 1.01393 -0.00229 0.00000 -0.00284 -0.00324 1.01068 D20 -0.79792 0.00771 0.00000 0.06605 0.06659 -0.73133 D21 -2.93270 0.01436 0.00000 0.06756 0.06811 -2.86459 D22 1.35405 0.01407 0.00000 0.06900 0.06953 1.42358 D23 1.17844 -0.01700 0.00000 0.00555 0.00526 1.18371 D24 -0.95634 -0.01035 0.00000 0.00705 0.00679 -0.94956 D25 -2.95277 -0.01064 0.00000 0.00849 0.00820 -2.94457 D26 -3.01066 -0.01505 0.00000 -0.00395 -0.00415 -3.01481 D27 1.13774 -0.00840 0.00000 -0.00245 -0.00263 1.13512 D28 -0.85869 -0.00869 0.00000 -0.00101 -0.00121 -0.85990 D29 3.10839 -0.00219 0.00000 0.01489 0.01479 3.12317 D30 -0.24225 0.00520 0.00000 0.02404 0.02402 -0.21824 D31 -0.67474 0.01345 0.00000 0.03991 0.03981 -0.63494 D32 2.25780 0.02084 0.00000 0.04906 0.04904 2.30684 D33 2.57345 -0.00774 0.00000 0.01273 0.01309 2.58654 D34 0.74076 -0.01810 0.00000 -0.02366 -0.02366 0.71710 D35 -2.31794 0.02782 0.00000 0.09381 0.09341 -2.22453 D36 -1.20828 0.00171 0.00000 0.03997 0.04026 -1.16802 D37 -3.04097 -0.00865 0.00000 0.00358 0.00351 -3.03746 D38 0.18351 0.03727 0.00000 0.12104 0.12058 0.30409 D39 -2.10213 0.00842 0.00000 0.03501 0.03513 -2.06700 D40 1.75154 0.00682 0.00000 0.00752 0.00740 1.75894 D41 0.05765 -0.00735 0.00000 -0.00661 -0.00745 0.05020 D42 -2.37187 -0.00894 0.00000 -0.03410 -0.03518 -2.40705 D43 2.07635 0.02163 0.00000 0.05480 0.05539 2.13175 D44 -0.35316 0.02003 0.00000 0.02732 0.02766 -0.32550 D45 1.16776 0.01410 0.00000 0.01698 0.01699 1.18475 D46 -1.98826 0.01949 0.00000 0.01714 0.01702 -1.97124 D47 -0.95400 0.01903 0.00000 0.04601 0.04641 -0.90759 D48 2.17317 0.02442 0.00000 0.04617 0.04644 2.21961 D49 -2.93162 -0.01722 0.00000 -0.02372 -0.02429 -2.95591 D50 0.19555 -0.01183 0.00000 -0.02356 -0.02426 0.17129 D51 -3.00936 0.00294 0.00000 0.01059 0.01053 -2.99883 D52 0.38658 -0.01661 0.00000 -0.01808 -0.01820 0.36838 D53 0.82117 0.00026 0.00000 -0.02254 -0.02265 0.79852 D54 -2.06608 -0.01929 0.00000 -0.05122 -0.05138 -2.11745 D55 -0.00770 0.00046 0.00000 -0.03414 -0.03387 -0.04157 D56 2.12558 -0.00338 0.00000 -0.03510 -0.03490 2.09068 D57 -2.13281 -0.00142 0.00000 -0.03498 -0.03476 -2.16756 D58 -2.01868 0.00302 0.00000 -0.04294 -0.04302 -2.06170 D59 0.11460 -0.00082 0.00000 -0.04391 -0.04404 0.07055 D60 2.13940 0.00114 0.00000 -0.04379 -0.04390 2.09549 D61 0.02048 0.01029 0.00000 0.02153 0.02144 0.04191 D62 -3.13273 0.01464 0.00000 0.02172 0.02152 -3.11121 D63 -0.23259 0.00110 0.00000 -0.00306 -0.00293 -0.23552 D64 3.09616 -0.01201 0.00000 -0.02130 -0.02153 3.07463 Item Value Threshold Converged? Maximum Force 0.065614 0.000450 NO RMS Force 0.017111 0.000300 NO Maximum Displacement 0.168965 0.001800 NO RMS Displacement 0.045991 0.001200 NO Predicted change in Energy=-4.656488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511700 1.033785 -0.343685 2 6 0 1.365823 1.474326 0.362741 3 6 0 1.717077 -1.181754 0.126901 4 6 0 2.582793 -0.335622 -0.549676 5 1 0 3.267230 1.746253 -0.691475 6 1 0 3.409594 -0.834443 -1.068697 7 6 0 -0.418590 0.726801 -1.023458 8 1 0 -0.305858 1.241635 -2.001816 9 6 0 -0.497510 -0.670387 -1.214231 10 1 0 -0.395960 -1.096686 -2.237056 11 1 0 1.802737 -2.269978 -0.086988 12 1 0 1.312598 2.572379 0.533270 13 6 0 1.366013 -0.795043 1.561816 14 1 0 0.289297 -1.131389 1.831663 15 6 0 1.144974 0.700351 1.648178 16 1 0 0.093538 0.886821 1.999461 17 6 0 -1.751004 0.993959 -0.373646 18 6 0 -1.508447 -1.271980 -0.375527 19 8 0 -2.373709 2.006102 -0.105731 20 8 0 -1.880683 -2.392714 -0.075534 21 8 0 -2.373833 -0.221016 -0.037122 22 1 0 1.694798 -1.847567 1.759852 23 1 0 1.822047 1.150606 2.427287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416386 0.000000 3 C 2.400309 2.689564 0.000000 4 C 1.386636 2.364198 1.386780 0.000000 5 H 1.095169 2.191042 3.412614 2.196080 0.000000 6 H 2.195935 3.399475 2.101116 1.096269 2.612003 7 C 3.023727 2.380014 3.086580 3.218929 3.838589 8 H 3.275857 2.905132 3.807429 3.597326 3.839088 9 C 3.566146 3.249406 2.639039 3.168906 4.504075 10 H 4.071639 4.058685 3.171822 3.507055 4.887749 11 H 3.388712 3.796441 1.112348 2.136423 4.317437 12 H 2.138731 1.112490 3.797664 3.353004 2.450117 13 C 2.878913 2.566674 1.527015 2.479924 3.892317 14 H 3.789352 3.179054 2.224254 3.400610 4.849241 15 C 2.438573 1.516628 2.486746 2.823319 3.327440 16 H 3.370376 2.154697 3.228213 3.766810 4.248774 17 C 4.262995 3.238461 4.124544 4.536581 5.084254 18 C 4.634560 4.043347 3.265667 4.200635 5.658325 19 O 4.986907 3.806094 5.191442 5.499788 5.677218 20 O 5.577260 5.068124 3.801485 4.937515 6.634112 21 O 5.053408 4.125421 4.205409 4.984374 6.009984 22 H 3.659833 3.618717 1.763613 2.899730 4.625699 23 H 2.857893 2.138991 3.277605 3.413197 3.488556 6 7 8 9 10 6 H 0.000000 7 C 4.134551 0.000000 8 H 4.357223 1.111282 0.000000 9 C 3.913253 1.412358 2.076740 0.000000 10 H 3.989495 2.190533 2.351850 1.112751 0.000000 11 H 2.367805 3.846030 4.521522 3.020017 3.291455 12 H 4.309307 2.970954 3.288912 4.104361 4.904683 13 C 3.331272 3.490624 4.432007 3.345847 4.198448 14 H 4.270423 3.479323 4.547638 3.179474 4.126167 15 C 3.855581 3.095653 3.964891 3.573522 4.549601 16 H 4.834518 3.070166 4.036784 3.619675 4.703401 17 C 5.518869 1.506306 2.191056 2.246748 3.111147 18 C 4.985884 2.367008 3.226344 1.444760 2.175694 19 O 6.514798 2.510244 2.907844 3.451447 4.252215 20 O 5.603714 3.573184 4.404444 2.485198 2.925109 21 O 5.906645 2.386250 3.205602 2.260112 3.085204 22 H 3.459426 4.340574 5.262693 3.877774 4.572785 23 H 4.322340 4.136146 4.914593 4.685831 5.632581 11 12 13 14 15 11 H 0.000000 12 H 4.906463 0.000000 13 C 2.254932 3.521404 0.000000 14 H 2.695943 4.055967 1.159855 0.000000 15 C 3.502330 2.185316 1.514107 2.030054 0.000000 16 H 4.152109 2.544981 2.153925 2.034613 1.124139 17 C 4.833687 3.563644 4.081953 3.680125 3.544103 18 C 3.470330 4.854204 3.499041 2.850147 3.876353 19 O 5.977283 3.783893 4.961113 4.548510 4.142742 20 O 3.685482 5.934630 3.971713 3.152326 4.657557 21 O 4.652361 4.660276 4.107622 3.378372 4.008885 22 H 1.897604 4.602879 1.120323 1.579082 2.608958 23 H 4.245274 2.422452 2.177741 2.812755 1.126130 16 17 18 19 20 16 H 0.000000 17 C 3.007565 0.000000 18 C 3.587108 2.278885 0.000000 19 O 3.431024 1.218184 3.401071 0.000000 20 O 4.354137 3.402241 1.218442 4.426462 0.000000 21 O 3.385689 1.406175 1.402831 2.228174 2.227318 22 H 3.177786 4.949710 3.892546 5.906260 4.055847 23 H 1.800101 4.542737 4.981654 4.975180 5.703459 21 22 23 21 O 0.000000 22 H 4.735877 0.000000 23 H 5.055696 3.074199 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 -2.518933 -0.834166 -0.715573 2 6 0 -1.531300 -1.358459 0.153822 3 6 0 -1.625579 1.314690 -0.127504 4 6 0 -2.446527 0.534253 -0.927581 5 1 0 -3.269547 -1.486826 -1.173840 6 1 0 -3.143001 1.092804 -1.563780 7 6 0 0.495207 -0.772379 -0.948107 8 1 0 0.488371 -1.286708 -1.933178 9 6 0 0.715426 0.611757 -1.122544 10 1 0 0.803002 1.034051 -2.148318 11 1 0 -1.589277 2.403959 -0.349978 12 1 0 -1.593884 -2.455358 0.328549 13 6 0 -1.525650 0.916021 1.343159 14 1 0 -0.477562 1.167012 1.771852 15 6 0 -1.442692 -0.591356 1.459142 16 1 0 -0.474321 -0.858535 1.963682 17 6 0 1.689254 -1.139551 -0.106445 18 6 0 1.635300 1.138435 -0.140825 19 8 0 2.180284 -2.195857 0.250039 20 8 0 2.048655 2.228496 0.213443 21 8 0 2.351766 0.024554 0.321647 22 1 0 -1.793403 1.993720 1.491472 23 1 0 -2.263048 -0.977126 2.127249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219485 0.6994413 0.5641402 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 454.5850395300 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.004134 -0.002737 -0.003732 Ang= 0.71 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) = 0.112505445587 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0024 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 -0.041509517 0.026826395 0.009945997 2 6 0.053753523 -0.005090708 0.018824930 3 6 0.019812874 0.011812337 0.000344520 4 6 0.002566792 -0.040268320 0.012197027 5 1 -0.003452006 -0.000110824 -0.011170402 6 1 -0.000549349 0.005665152 -0.015681058 7 6 -0.041614060 -0.033990789 -0.035653029 8 1 0.021634335 0.017420528 0.016705905 9 6 0.045262505 0.017553137 -0.024987999 10 1 0.021699278 -0.006549132 0.015252173 11 1 -0.011406040 0.005324317 -0.004748320 12 1 -0.014875752 -0.005273308 -0.008791905 13 6 -0.083569527 -0.024132434 -0.082631891 14 1 -0.000174564 0.000012232 -0.006739381 15 6 0.009289615 0.000255270 0.010834817 16 1 0.000022679 -0.000563773 0.000478551 17 6 0.013799375 0.016309075 0.026475021 18 6 -0.019386526 -0.007966739 0.000405929 19 8 -0.002610569 0.001855016 -0.001856041 20 8 0.002436035 -0.003970336 0.005616225 21 8 -0.013184082 0.008120354 0.017769112 22 1 0.041395238 0.014941744 0.058910313 23 1 0.000659743 0.001820808 -0.001500493 ------------------------------------------------------------------- Cartesian Forces: Max 0.083569527 RMS 0.024154030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058279780 RMS 0.014229323 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 --- -0.38026 -0.02294 -0.00310 0.00576 0.00657 Eigenvalues --- 0.00696 0.00953 0.01087 0.01385 0.01778 Eigenvalues --- 0.02070 0.02295 0.02513 0.02565 0.02702 Eigenvalues --- 0.02854 0.03214 0.03545 0.03923 0.04092 Eigenvalues --- 0.04222 0.04808 0.05199 0.05707 0.06396 Eigenvalues --- 0.07449 0.08521 0.08656 0.09211 0.10129 Eigenvalues --- 0.10473 0.10729 0.11385 0.12861 0.13559 Eigenvalues --- 0.16872 0.17288 0.19546 0.20649 0.24722 Eigenvalues --- 0.27581 0.28189 0.29683 0.31357 0.31450 Eigenvalues --- 0.31784 0.32365 0.32516 0.34345 0.35840 Eigenvalues --- 0.36295 0.36921 0.38599 0.39738 0.41152 Eigenvalues --- 0.42666 0.44248 0.48464 0.51166 0.67493 Eigenvalues --- 0.76646 1.19001 1.20135 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 A7 1 -0.49189 -0.29420 0.25856 -0.24940 0.21969 D4 D46 D25 D24 A8 1 0.21263 0.20487 -0.17636 -0.16600 -0.16367 RFO step: Lambda0=6.342382907D-03 Lambda=-1.20259739D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.04972073 RMS(Int)= 0.00162133 Iteration 2 RMS(Cart)= 0.00195338 RMS(Int)= 0.00050982 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00050981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67658 -0.03241 0.00000 -0.04320 -0.04292 2.63366 R2 2.62036 0.02501 0.00000 0.03318 0.03323 2.65359 R3 2.06957 0.00109 0.00000 0.00127 0.00127 2.07084 R4 4.49758 -0.03527 0.00000 0.20224 0.20224 4.69982 R5 2.10230 -0.00584 0.00000 -0.00527 -0.00527 2.09704 R6 2.86601 -0.01351 0.00000 -0.01592 -0.01570 2.85031 R7 2.62063 -0.00751 0.00000 -0.01968 -0.01992 2.60072 R8 2.10203 -0.00517 0.00000 -0.00557 -0.00557 2.09646 R9 2.88564 0.00042 0.00000 -0.00919 -0.00945 2.87619 R10 2.07165 0.00443 0.00000 0.00158 0.00158 2.07322 R11 2.10002 -0.00444 0.00000 -0.00797 -0.00797 2.09205 R12 2.66897 -0.01393 0.00000 -0.03036 -0.03010 2.63887 R13 2.84651 0.00572 0.00000 -0.00794 -0.00764 2.83886 R14 2.10279 -0.00953 0.00000 -0.00788 -0.00788 2.09491 R15 2.73020 0.03186 0.00000 0.02785 0.02780 2.75800 R16 2.19181 -0.00141 0.00000 -0.00938 -0.00938 2.18242 R17 2.86125 -0.00043 0.00000 -0.00387 -0.00392 2.85733 R18 2.11710 0.00852 0.00000 0.00058 0.00058 2.11768 R19 2.12431 0.00003 0.00000 0.00090 0.00090 2.12522 R20 2.12808 0.00009 0.00000 0.00062 0.00062 2.12870 R21 2.30203 0.00247 0.00000 -0.00119 -0.00119 2.30084 R22 2.65729 0.00442 0.00000 0.00596 0.00584 2.66312 R23 2.30252 0.00429 0.00000 -0.00124 -0.00124 2.30128 R24 2.65097 0.01982 0.00000 0.00167 0.00127 2.65224 A1 2.00726 0.00204 0.00000 0.01123 0.01143 2.01868 A2 2.11083 0.00172 0.00000 0.00726 0.00713 2.11796 A3 2.16509 -0.00376 0.00000 -0.01852 -0.01865 2.14645 A4 1.79095 -0.01673 0.00000 -0.04665 -0.04584 1.74511 A5 2.00662 0.00113 0.00000 0.02188 0.02083 2.02745 A6 1.96254 0.02098 0.00000 0.03654 0.03413 1.99667 A7 1.94273 0.00871 0.00000 0.01741 0.01779 1.96052 A8 1.79690 -0.02051 0.00000 -0.06024 -0.05969 1.73721 A9 1.94638 0.00247 0.00000 0.01655 0.01551 1.96189 A10 2.04320 -0.00575 0.00000 0.00246 0.00276 2.04595 A11 2.03471 0.00772 0.00000 0.01282 0.01188 2.04660 A12 2.03325 0.00574 0.00000 -0.00151 -0.00133 2.03192 A13 2.09218 -0.00541 0.00000 -0.00080 -0.00115 2.09103 A14 2.16321 -0.00701 0.00000 -0.01902 -0.01891 2.14430 A15 2.00884 0.01378 0.00000 0.02284 0.02294 2.03178 A16 1.86628 -0.00246 0.00000 -0.03576 -0.03507 1.83121 A17 2.01670 -0.03060 0.00000 -0.05098 -0.05117 1.96553 A18 1.93503 -0.01299 0.00000 -0.01385 -0.01339 1.92163 A19 1.92309 0.01310 0.00000 0.04252 0.04045 1.96354 A20 1.96856 0.00711 0.00000 0.03291 0.03124 1.99980 A21 1.75615 0.02705 0.00000 0.03100 0.03031 1.78646 A22 2.09214 0.01190 0.00000 0.02611 0.02577 2.11792 A23 1.95262 -0.02174 0.00000 -0.01886 -0.01850 1.93412 A24 2.02410 0.01029 0.00000 0.01273 0.01252 2.03662 A25 1.93757 -0.00652 0.00000 -0.00098 -0.00122 1.93635 A26 1.91482 0.00492 0.00000 0.01138 0.01097 1.92578 A27 1.43106 0.05336 0.00000 0.06789 0.06817 1.49923 A28 1.70885 0.00978 0.00000 0.02695 0.02709 1.73593 A29 1.52966 0.00816 0.00000 0.03416 0.03459 1.56424 A30 2.02019 -0.00395 0.00000 0.00277 0.00290 2.02309 A31 1.89273 0.00105 0.00000 0.00031 0.00020 1.89293 A32 1.87003 -0.00007 0.00000 -0.00215 -0.00212 1.86792 A33 1.89462 -0.00221 0.00000 -0.00167 -0.00169 1.89293 A34 1.92471 0.00563 0.00000 0.00049 0.00043 1.92514 A35 1.85442 -0.00019 0.00000 0.00007 0.00009 1.85451 A36 2.33838 0.00223 0.00000 0.00679 0.00657 2.34495 A37 1.91962 -0.00421 0.00000 -0.00813 -0.00768 1.91194 A38 2.02511 0.00203 0.00000 0.00134 0.00112 2.02622 A39 2.40342 -0.00591 0.00000 -0.00992 -0.00997 2.39345 A40 1.83354 0.01188 0.00000 0.01024 0.01001 1.84355 A41 2.02778 -0.00313 0.00000 0.00452 0.00451 2.03229 A42 1.89267 -0.00764 0.00000 -0.00538 -0.00567 1.88700 A43 3.34588 0.05828 0.00000 0.07927 0.07914 3.42501 A44 2.94163 -0.04222 0.00000 -0.10156 -0.10145 2.84018 D1 -1.03621 0.00815 0.00000 0.02091 0.02124 -1.01497 D2 3.13516 0.00818 0.00000 0.01930 0.01969 -3.12834 D3 0.88258 -0.01600 0.00000 -0.05843 -0.05898 0.82360 D4 2.10245 0.00584 0.00000 0.01002 0.01016 2.11261 D5 -0.00937 0.00587 0.00000 0.00840 0.00862 -0.00076 D6 -2.26196 -0.01831 0.00000 -0.06933 -0.07005 -2.33201 D7 -0.20647 0.00887 0.00000 0.01215 0.01182 -0.19465 D8 -3.12966 -0.00056 0.00000 -0.00792 -0.00794 -3.13760 D9 2.93817 0.01125 0.00000 0.02337 0.02305 2.96121 D10 0.01498 0.00182 0.00000 0.00331 0.00328 0.01826 D11 -1.07922 0.00573 0.00000 0.00533 0.00585 -1.07337 D12 1.06830 0.00021 0.00000 -0.00134 -0.00033 1.06797 D13 3.05154 0.00656 0.00000 -0.00330 -0.00200 3.04955 D14 1.07590 0.00137 0.00000 0.01193 0.01152 1.08742 D15 -3.05976 -0.00416 0.00000 0.00526 0.00534 -3.05442 D16 -1.07652 0.00219 0.00000 0.00330 0.00368 -1.07284 D17 -3.12008 -0.00337 0.00000 0.00500 0.00362 -3.11646 D18 -0.97256 -0.00890 0.00000 -0.00167 -0.00256 -0.97512 D19 1.01068 -0.00254 0.00000 -0.00363 -0.00423 1.00646 D20 -0.73133 0.00920 0.00000 0.06751 0.06800 -0.66332 D21 -2.86459 0.01404 0.00000 0.06752 0.06804 -2.79655 D22 1.42358 0.01378 0.00000 0.06837 0.06891 1.49249 D23 1.18371 -0.01252 0.00000 -0.00325 -0.00356 1.18015 D24 -0.94956 -0.00768 0.00000 -0.00323 -0.00353 -0.95308 D25 -2.94457 -0.00794 0.00000 -0.00238 -0.00266 -2.94722 D26 -3.01481 -0.01299 0.00000 -0.00974 -0.00994 -3.02475 D27 1.13512 -0.00815 0.00000 -0.00973 -0.00991 1.12521 D28 -0.85990 -0.00841 0.00000 -0.00887 -0.00904 -0.86894 D29 3.12317 -0.00020 0.00000 0.01384 0.01373 3.13690 D30 -0.21824 0.00614 0.00000 0.02739 0.02739 -0.19085 D31 -0.63494 0.01411 0.00000 0.03518 0.03499 -0.59995 D32 2.30684 0.02044 0.00000 0.04873 0.04865 2.35549 D33 2.58654 -0.00682 0.00000 0.01595 0.01608 2.60262 D34 0.71710 -0.01766 0.00000 -0.02118 -0.02116 0.69594 D35 -2.22453 0.02456 0.00000 0.08038 0.08029 -2.14425 D36 -1.16802 0.00330 0.00000 0.03854 0.03858 -1.12944 D37 -3.03746 -0.00753 0.00000 0.00141 0.00134 -3.03613 D38 0.30409 0.03468 0.00000 0.10298 0.10278 0.40687 D39 -2.06700 0.00823 0.00000 0.03991 0.04017 -2.02683 D40 1.75894 0.00457 0.00000 0.00887 0.00883 1.76776 D41 0.05020 -0.00683 0.00000 -0.01083 -0.01183 0.03837 D42 -2.40705 -0.01049 0.00000 -0.04187 -0.04317 -2.45022 D43 2.13175 0.02107 0.00000 0.06110 0.06178 2.19353 D44 -0.32550 0.01741 0.00000 0.03006 0.03045 -0.29506 D45 1.18475 0.01094 0.00000 0.02101 0.02103 1.20578 D46 -1.97124 0.01475 0.00000 0.02183 0.02170 -1.94954 D47 -0.90759 0.01839 0.00000 0.05414 0.05452 -0.85307 D48 2.21961 0.02220 0.00000 0.05496 0.05519 2.27479 D49 -2.95591 -0.01536 0.00000 -0.02723 -0.02780 -2.98371 D50 0.17129 -0.01155 0.00000 -0.02641 -0.02713 0.14416 D51 -2.99883 0.00319 0.00000 0.00964 0.00960 -2.98924 D52 0.36838 -0.01440 0.00000 -0.02110 -0.02119 0.34719 D53 0.79852 -0.00166 0.00000 -0.02640 -0.02650 0.77202 D54 -2.11745 -0.01925 0.00000 -0.05713 -0.05728 -2.17473 D55 -0.04157 0.00202 0.00000 -0.03238 -0.03208 -0.07366 D56 2.09068 -0.00109 0.00000 -0.03134 -0.03111 2.05957 D57 -2.16756 0.00052 0.00000 -0.03194 -0.03174 -2.19930 D58 -2.06170 0.00311 0.00000 -0.04754 -0.04758 -2.10929 D59 0.07055 0.00000 0.00000 -0.04650 -0.04661 0.02394 D60 2.09549 0.00161 0.00000 -0.04710 -0.04724 2.04825 D61 0.04191 0.00866 0.00000 0.02095 0.02088 0.06279 D62 -3.11121 0.01172 0.00000 0.02168 0.02148 -3.08973 D63 -0.23552 0.00103 0.00000 -0.00198 -0.00180 -0.23732 D64 3.07463 -0.01116 0.00000 -0.02253 -0.02272 3.05191 Item Value Threshold Converged? Maximum Force 0.058280 0.000450 NO RMS Force 0.014229 0.000300 NO Maximum Displacement 0.186800 0.001800 NO RMS Displacement 0.049733 0.001200 NO Predicted change in Energy=-3.897978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513374 1.044592 -0.333031 2 6 0 1.422823 1.501859 0.404487 3 6 0 1.677147 -1.170884 0.090688 4 6 0 2.546184 -0.337980 -0.576457 5 1 0 3.280296 1.733966 -0.703790 6 1 0 3.351677 -0.824086 -1.140829 7 6 0 -0.438487 0.719974 -1.047937 8 1 0 -0.289430 1.246314 -2.010404 9 6 0 -0.457648 -0.668507 -1.195473 10 1 0 -0.297110 -1.145799 -2.183079 11 1 0 1.736984 -2.254868 -0.137716 12 1 0 1.381731 2.595076 0.590581 13 6 0 1.315431 -0.799255 1.521626 14 1 0 0.245061 -1.147177 1.780526 15 6 0 1.127381 0.695977 1.644767 16 1 0 0.065325 0.896879 1.955313 17 6 0 -1.759229 0.991121 -0.385434 18 6 0 -1.473100 -1.267542 -0.335203 19 8 0 -2.388695 1.999742 -0.122959 20 8 0 -1.804873 -2.388130 0.007154 21 8 0 -2.363417 -0.228922 -0.021463 22 1 0 1.703995 -1.813380 1.797993 23 1 0 1.779205 1.105472 2.467169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393674 0.000000 3 C 2.405648 2.703092 0.000000 4 C 1.404221 2.368375 1.376240 0.000000 5 H 1.095841 2.175398 3.411662 2.201840 0.000000 6 H 2.201646 3.393891 2.107358 1.097103 2.596099 7 C 3.054496 2.487037 3.057403 3.201534 3.869879 8 H 3.272611 2.971331 3.758305 3.550619 3.832491 9 C 3.536310 3.287329 2.542428 3.084710 4.470554 10 H 4.014886 4.082127 3.011368 3.364243 4.824850 11 H 3.395197 3.808632 1.109401 2.126442 4.314284 12 H 2.130183 1.109703 3.810461 3.364632 2.453865 13 C 2.876560 2.560207 1.522015 2.475779 3.902613 14 H 3.796870 3.209050 2.215171 3.391951 4.866771 15 C 2.440122 1.508320 2.490496 2.831237 3.350849 16 H 3.354293 2.147991 3.217210 3.753585 4.255300 17 C 4.273259 3.318175 4.087742 4.509942 5.103918 18 C 4.608464 4.074690 3.180374 4.132425 5.633798 19 O 4.998672 3.879917 5.160386 5.479383 5.704863 20 O 5.526894 5.070297 3.689597 4.845143 6.584532 21 O 5.049951 4.184813 4.150425 4.942074 6.014150 22 H 3.655730 3.607177 1.824394 2.919606 4.618150 23 H 2.895485 2.130443 3.292396 3.454775 3.564163 6 7 8 9 10 6 H 0.000000 7 C 4.093665 0.000000 8 H 4.277894 1.107065 0.000000 9 C 3.812893 1.396429 2.087810 0.000000 10 H 3.808338 2.188526 2.398350 1.108579 0.000000 11 H 2.379203 3.796164 4.457756 2.907198 3.090482 12 H 4.309192 3.084468 3.372990 4.150214 4.950338 13 C 3.351952 3.462216 4.385792 3.247081 4.055271 14 H 4.276654 3.457412 4.515045 3.095076 4.000515 15 C 3.875259 3.114992 3.958598 3.527194 4.480371 16 H 4.831969 3.050350 3.996857 3.556879 4.629275 17 C 5.476035 1.502262 2.205892 2.259345 3.152103 18 C 4.911636 2.351305 3.244510 1.459469 2.193723 19 O 6.477803 2.509324 2.921817 3.463926 4.302703 20 O 5.509457 3.555354 4.424511 2.493678 2.934937 21 O 5.854017 2.378952 3.230113 2.281116 3.127759 22 H 3.511443 4.371204 5.276301 3.865782 4.505443 23 H 4.383322 4.174055 4.934343 4.643863 5.568134 11 12 13 14 15 11 H 0.000000 12 H 4.917171 0.000000 13 C 2.247205 3.520330 0.000000 14 H 2.670667 4.088086 1.154889 0.000000 15 C 3.500907 2.186911 1.512034 2.047959 0.000000 16 H 4.136269 2.545444 2.151214 2.059374 1.124617 17 C 4.777166 3.659358 4.036813 3.644295 3.541376 18 C 3.364291 4.891518 3.382752 2.728164 3.812898 19 O 5.926479 3.883255 4.925403 4.523608 4.145775 20 O 3.547322 5.943666 3.815029 2.981114 4.559781 21 O 4.575070 4.730296 4.029929 3.300685 3.977114 22 H 1.985691 4.582159 1.120629 1.603938 2.579309 23 H 4.251952 2.428680 2.176494 2.810606 1.126457 16 17 18 19 20 16 H 0.000000 17 C 2.969339 0.000000 18 C 3.506841 2.277269 0.000000 19 O 3.399667 1.217554 3.399780 0.000000 20 O 4.252558 3.402286 1.217785 4.428454 0.000000 21 O 3.327741 1.409264 1.403506 2.231117 2.230464 22 H 3.171040 4.962509 3.865540 5.914395 3.981155 23 H 1.800803 4.546530 4.905301 4.987972 5.576965 21 22 23 21 O 0.000000 22 H 4.729141 0.000000 23 H 5.013503 2.995522 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 -2.526423 -0.851463 -0.673184 2 6 0 -1.590084 -1.377608 0.214942 3 6 0 -1.579317 1.299406 -0.159470 4 6 0 -2.412115 0.523716 -0.933286 5 1 0 -3.287969 -1.485747 -1.140731 6 1 0 -3.088868 1.059765 -1.610259 7 6 0 0.512743 -0.777703 -0.969789 8 1 0 0.456605 -1.311424 -1.938078 9 6 0 0.665483 0.601333 -1.127720 10 1 0 0.683409 1.068206 -2.133034 11 1 0 -1.518137 2.379481 -0.405367 12 1 0 -1.664630 -2.466320 0.416415 13 6 0 -1.451762 0.931548 1.311904 14 1 0 -0.403042 1.199026 1.714905 15 6 0 -1.405321 -0.570847 1.475905 16 1 0 -0.416775 -0.848548 1.934624 17 6 0 1.701885 -1.138256 -0.125552 18 6 0 1.596823 1.136544 -0.139688 19 8 0 2.204284 -2.187668 0.233288 20 8 0 1.968056 2.234480 0.234104 21 8 0 2.347076 0.037659 0.306856 22 1 0 -1.790938 1.979086 1.520310 23 1 0 -2.196452 -0.909312 2.202856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213193 0.7103845 0.5713499 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 455.5916568415 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003528 -0.003576 -0.001841 Ang= 0.61 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) = 0.745335156413E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0016 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 -0.031135872 0.016897387 0.004564339 2 6 0.050792126 -0.002922185 0.023290248 3 6 0.019701788 0.006831391 0.004384419 4 6 0.004609918 -0.028143936 0.010843259 5 1 -0.003868694 -0.000080613 -0.010840638 6 1 -0.002151083 0.005824350 -0.014480518 7 6 -0.040911540 -0.029800116 -0.037799541 8 1 0.020143901 0.017312842 0.016261307 9 6 0.029331449 0.011863079 -0.019859315 10 1 0.020761361 -0.005588666 0.014462516 11 1 -0.010918289 0.003904888 -0.003121793 12 1 -0.014076438 -0.003270389 -0.007881939 13 6 -0.074020539 -0.026682770 -0.073198225 14 1 -0.000568040 0.000323229 -0.007168212 15 6 0.006035592 -0.000598948 0.010938442 16 1 -0.000077774 -0.000617650 0.000793914 17 6 0.013216174 0.013792513 0.024278806 18 6 -0.014874671 -0.006354656 -0.001281304 19 8 -0.002566575 0.001582764 -0.001948273 20 8 0.002059651 -0.003148930 0.004659149 21 8 -0.008477546 0.006629065 0.014513062 22 1 0.036207468 0.020710012 0.049968971 23 1 0.000787635 0.001537338 -0.001378673 ------------------------------------------------------------------- Cartesian Forces: Max 0.074020539 RMS 0.021266994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050902385 RMS 0.011903143 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 --- -0.37748 -0.01391 -0.00389 0.00576 0.00671 Eigenvalues --- 0.00710 0.00951 0.01087 0.01381 0.01897 Eigenvalues --- 0.02078 0.02336 0.02508 0.02567 0.02723 Eigenvalues --- 0.02903 0.03233 0.03561 0.03918 0.04092 Eigenvalues --- 0.04216 0.04798 0.05136 0.05666 0.06377 Eigenvalues --- 0.07444 0.08520 0.08653 0.09171 0.10139 Eigenvalues --- 0.10449 0.10708 0.11377 0.12837 0.13526 Eigenvalues --- 0.16842 0.17275 0.19512 0.20566 0.24731 Eigenvalues --- 0.27634 0.28181 0.29680 0.31366 0.31450 Eigenvalues --- 0.31808 0.32362 0.32514 0.34438 0.35834 Eigenvalues --- 0.36294 0.36916 0.38688 0.39725 0.41211 Eigenvalues --- 0.42669 0.44265 0.48689 0.51175 0.67521 Eigenvalues --- 0.76621 1.19000 1.20153 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 A7 1 0.48593 0.29870 -0.26290 0.25356 -0.22201 D4 D46 D25 D24 A8 1 -0.21457 -0.20632 0.17886 0.16950 0.16316 RFO step: Lambda0=3.393458987D-03 Lambda=-1.02199302D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.07755535 RMS(Int)= 0.00547239 Iteration 2 RMS(Cart)= 0.00573002 RMS(Int)= 0.00024733 Iteration 3 RMS(Cart)= 0.00003866 RMS(Int)= 0.00024570 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63366 -0.02118 0.00000 -0.00648 -0.00651 2.62715 R2 2.65359 0.01685 0.00000 0.01090 0.01084 2.66443 R3 2.07084 0.00091 0.00000 0.00178 0.00178 2.07262 R4 4.69982 -0.02372 0.00000 -0.15395 -0.15395 4.54587 R5 2.09704 -0.00402 0.00000 -0.00206 -0.00206 2.09498 R6 2.85031 -0.00928 0.00000 -0.00585 -0.00600 2.84431 R7 2.60072 -0.00330 0.00000 -0.00560 -0.00559 2.59513 R8 2.09646 -0.00376 0.00000 -0.00639 -0.00639 2.09008 R9 2.87619 -0.00161 0.00000 -0.04018 -0.03999 2.83620 R10 2.07322 0.00329 0.00000 0.00184 0.00184 2.07506 R11 2.09205 -0.00319 0.00000 -0.00440 -0.00440 2.08765 R12 2.63887 -0.00737 0.00000 -0.00023 -0.00019 2.63867 R13 2.83886 0.00426 0.00000 0.00208 0.00208 2.84094 R14 2.09491 -0.00747 0.00000 -0.01113 -0.01113 2.08379 R15 2.75800 0.02339 0.00000 0.00842 0.00844 2.76644 R16 2.18242 -0.00118 0.00000 -0.01447 -0.01447 2.16795 R17 2.85733 -0.00007 0.00000 -0.00525 -0.00522 2.85211 R18 2.11768 0.00614 0.00000 0.00298 0.00298 2.12067 R19 2.12522 0.00018 0.00000 0.00137 0.00137 2.12659 R20 2.12870 0.00001 0.00000 -0.00098 -0.00098 2.12772 R21 2.30084 0.00222 0.00000 0.00171 0.00171 2.30255 R22 2.66312 0.00320 0.00000 -0.00611 -0.00615 2.65697 R23 2.30128 0.00365 0.00000 0.00114 0.00114 2.30242 R24 2.65224 0.01478 0.00000 0.01002 0.01001 2.66225 A1 2.01868 0.00261 0.00000 0.01138 0.01089 2.02958 A2 2.11796 0.00152 0.00000 0.00065 0.00089 2.11886 A3 2.14645 -0.00415 0.00000 -0.01198 -0.01174 2.13471 A4 1.74511 -0.01303 0.00000 0.00997 0.01002 1.75513 A5 2.02745 0.00108 0.00000 0.00373 0.00367 2.03112 A6 1.99667 0.01612 0.00000 0.01991 0.01939 2.01606 A7 1.96052 0.00558 0.00000 -0.04040 -0.04045 1.92007 A8 1.73721 -0.01642 0.00000 0.00151 0.00135 1.73856 A9 1.96189 0.00188 0.00000 0.00099 0.00081 1.96271 A10 2.04595 -0.00367 0.00000 0.01188 0.01151 2.05746 A11 2.04660 0.00668 0.00000 0.02305 0.02266 2.06926 A12 2.03192 0.00383 0.00000 -0.00503 -0.00578 2.02614 A13 2.09103 -0.00439 0.00000 -0.00788 -0.00831 2.08272 A14 2.14430 -0.00632 0.00000 -0.01143 -0.01121 2.13309 A15 2.03178 0.01179 0.00000 0.02038 0.02059 2.05238 A16 1.83121 -0.00381 0.00000 -0.02056 -0.02066 1.81055 A17 1.96553 -0.02419 0.00000 0.01190 0.01210 1.97763 A18 1.92163 -0.01069 0.00000 -0.04808 -0.04816 1.87347 A19 1.96354 0.01108 0.00000 0.02270 0.02241 1.98596 A20 1.99980 0.00572 0.00000 0.01837 0.01714 2.01693 A21 1.78646 0.02044 0.00000 0.01559 0.01551 1.80196 A22 2.11792 0.01026 0.00000 0.01671 0.01660 2.13451 A23 1.93412 -0.01688 0.00000 -0.01401 -0.01406 1.92006 A24 2.03662 0.00842 0.00000 0.01509 0.01494 2.05156 A25 1.93635 -0.00591 0.00000 0.00083 -0.00025 1.93610 A26 1.92578 0.00537 0.00000 0.01789 0.01765 1.94343 A27 1.49923 0.04553 0.00000 0.09290 0.09306 1.59229 A28 1.73593 0.00905 0.00000 0.04025 0.04021 1.77614 A29 1.56424 0.00919 0.00000 0.06479 0.06501 1.62926 A30 2.02309 -0.00363 0.00000 -0.00435 -0.00483 2.01826 A31 1.89293 0.00058 0.00000 -0.00721 -0.00691 1.88603 A32 1.86792 0.00060 0.00000 0.00969 0.00967 1.87758 A33 1.89293 -0.00102 0.00000 0.00241 0.00246 1.89540 A34 1.92514 0.00393 0.00000 -0.00172 -0.00152 1.92362 A35 1.85451 -0.00023 0.00000 0.00155 0.00151 1.85602 A36 2.34495 0.00175 0.00000 -0.00266 -0.00265 2.34230 A37 1.91194 -0.00318 0.00000 -0.00131 -0.00132 1.91061 A38 2.02622 0.00147 0.00000 0.00398 0.00399 2.03021 A39 2.39345 -0.00473 0.00000 -0.00137 -0.00152 2.39193 A40 1.84355 0.00918 0.00000 0.01166 0.01154 1.85510 A41 2.03229 -0.00225 0.00000 -0.00540 -0.00557 2.02672 A42 1.88700 -0.00532 0.00000 -0.00342 -0.00345 1.88355 A43 3.42501 0.05090 0.00000 0.11079 0.11071 3.53572 A44 2.84018 -0.03848 0.00000 -0.16336 -0.16346 2.67672 D1 -1.01497 0.00492 0.00000 -0.05560 -0.05574 -1.07070 D2 -3.12834 0.00641 0.00000 -0.01488 -0.01497 3.13988 D3 0.82360 -0.01561 0.00000 -0.04259 -0.04264 0.78096 D4 2.11261 0.00321 0.00000 -0.05195 -0.05201 2.06060 D5 -0.00076 0.00470 0.00000 -0.01123 -0.01125 -0.01200 D6 -2.33201 -0.01732 0.00000 -0.03894 -0.03891 -2.37092 D7 -0.19465 0.00732 0.00000 -0.00729 -0.00724 -0.20189 D8 -3.13760 -0.00058 0.00000 -0.01611 -0.01611 3.12948 D9 2.96121 0.00901 0.00000 -0.01112 -0.01112 2.95009 D10 0.01826 0.00110 0.00000 -0.01994 -0.01999 -0.00173 D11 -1.07337 0.00447 0.00000 -0.00154 -0.00134 -1.07471 D12 1.06797 0.00145 0.00000 0.01966 0.01942 1.08739 D13 3.04955 0.00597 0.00000 0.01621 0.01570 3.06525 D14 1.08742 0.00050 0.00000 -0.01068 -0.01036 1.07706 D15 -3.05442 -0.00252 0.00000 0.01052 0.01040 -3.04402 D16 -1.07284 0.00200 0.00000 0.00707 0.00667 -1.06617 D17 -3.11646 -0.00422 0.00000 -0.02571 -0.02507 -3.14153 D18 -0.97512 -0.00724 0.00000 -0.00451 -0.00431 -0.97943 D19 1.00646 -0.00272 0.00000 -0.00795 -0.00804 0.99842 D20 -0.66332 0.00959 0.00000 0.05265 0.05263 -0.61069 D21 -2.79655 0.01302 0.00000 0.05819 0.05811 -2.73844 D22 1.49249 0.01271 0.00000 0.05502 0.05489 1.54738 D23 1.18015 -0.00889 0.00000 0.07079 0.07085 1.25100 D24 -0.95308 -0.00546 0.00000 0.07633 0.07633 -0.87675 D25 -2.94722 -0.00578 0.00000 0.07315 0.07311 -2.87412 D26 -3.02475 -0.01089 0.00000 0.02515 0.02516 -2.99959 D27 1.12521 -0.00747 0.00000 0.03069 0.03064 1.15585 D28 -0.86894 -0.00778 0.00000 0.02752 0.02742 -0.84152 D29 3.13690 0.00075 0.00000 -0.00250 -0.00294 3.13396 D30 -0.19085 0.00627 0.00000 0.00246 0.00216 -0.18869 D31 -0.59995 0.01354 0.00000 0.04596 0.04605 -0.55390 D32 2.35549 0.01907 0.00000 0.05092 0.05114 2.40663 D33 2.60262 -0.00624 0.00000 0.03001 0.02983 2.63246 D34 0.69594 -0.01680 0.00000 -0.02801 -0.02829 0.66765 D35 -2.14425 0.02168 0.00000 0.13535 0.13517 -2.00908 D36 -1.12944 0.00388 0.00000 0.08375 0.08363 -1.04581 D37 -3.03613 -0.00668 0.00000 0.02573 0.02550 -3.01063 D38 0.40687 0.03180 0.00000 0.18909 0.18896 0.59584 D39 -2.02683 0.00778 0.00000 0.01218 0.01213 -2.01470 D40 1.76776 0.00300 0.00000 -0.01836 -0.01849 1.74927 D41 0.03837 -0.00622 0.00000 0.00981 0.00985 0.04821 D42 -2.45022 -0.01099 0.00000 -0.02074 -0.02077 -2.47099 D43 2.19353 0.01976 0.00000 0.05418 0.05428 2.24781 D44 -0.29506 0.01498 0.00000 0.02364 0.02366 -0.27140 D45 1.20578 0.00834 0.00000 -0.01490 -0.01500 1.19078 D46 -1.94954 0.01106 0.00000 -0.01333 -0.01347 -1.96301 D47 -0.85307 0.01707 0.00000 0.03361 0.03395 -0.81912 D48 2.27479 0.01979 0.00000 0.03518 0.03548 2.31028 D49 -2.98371 -0.01349 0.00000 -0.01482 -0.01502 -2.99873 D50 0.14416 -0.01077 0.00000 -0.01325 -0.01349 0.13066 D51 -2.98924 0.00314 0.00000 0.00938 0.00944 -2.97980 D52 0.34719 -0.01237 0.00000 -0.02446 -0.02443 0.32276 D53 0.77202 -0.00275 0.00000 -0.02095 -0.02093 0.75109 D54 -2.17473 -0.01827 0.00000 -0.05479 -0.05480 -2.22953 D55 -0.07366 0.00298 0.00000 -0.01496 -0.01505 -0.08871 D56 2.05957 0.00040 0.00000 -0.02559 -0.02555 2.03403 D57 -2.19930 0.00170 0.00000 -0.02330 -0.02316 -2.22246 D58 -2.10929 0.00315 0.00000 -0.04261 -0.04313 -2.15242 D59 0.02394 0.00057 0.00000 -0.05325 -0.05363 -0.02969 D60 2.04825 0.00187 0.00000 -0.05095 -0.05124 1.99701 D61 0.06279 0.00696 0.00000 0.00092 0.00097 0.06377 D62 -3.08973 0.00913 0.00000 0.00211 0.00215 -3.08758 D63 -0.23732 0.00119 0.00000 0.01120 0.01130 -0.22602 D64 3.05191 -0.00991 0.00000 -0.01448 -0.01440 3.03751 Item Value Threshold Converged? Maximum Force 0.050902 0.000450 NO RMS Force 0.011903 0.000300 NO Maximum Displacement 0.309557 0.001800 NO RMS Displacement 0.077496 0.001200 NO Predicted change in Energy=-3.832547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.472753 1.023293 -0.359843 2 6 0 1.374555 1.460177 0.372163 3 6 0 1.737194 -1.213300 0.117093 4 6 0 2.563847 -0.366448 -0.579610 5 1 0 3.216910 1.728456 -0.749599 6 1 0 3.384564 -0.815689 -1.154391 7 6 0 -0.422324 0.734402 -1.053055 8 1 0 -0.252736 1.290125 -1.992656 9 6 0 -0.470675 -0.651172 -1.219106 10 1 0 -0.304733 -1.133584 -2.196690 11 1 0 1.823819 -2.298282 -0.079351 12 1 0 1.302370 2.552492 0.547276 13 6 0 1.317166 -0.825243 1.504735 14 1 0 0.286729 -1.261334 1.758045 15 6 0 1.056835 0.657989 1.605454 16 1 0 -0.029329 0.815676 1.854006 17 6 0 -1.710573 1.041190 -0.341441 18 6 0 -1.496691 -1.224799 -0.346551 19 8 0 -2.290316 2.069491 -0.039558 20 8 0 -1.851929 -2.337388 0.000460 21 8 0 -2.344970 -0.160862 0.018387 22 1 0 1.867805 -1.699818 1.942074 23 1 0 1.644354 1.099069 2.458688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390230 0.000000 3 C 2.402262 2.709990 0.000000 4 C 1.409955 2.378412 1.373284 0.000000 5 H 1.096784 2.173613 3.405090 2.200911 0.000000 6 H 2.201036 3.398539 2.118631 1.098075 2.581596 7 C 2.990898 2.405570 3.134694 3.217645 3.784740 8 H 3.188349 2.875649 3.831187 3.560067 3.711572 9 C 3.493699 3.224097 2.641230 3.114217 4.413768 10 H 3.967436 4.018284 3.086974 3.381154 4.763120 11 H 3.395976 3.812049 1.106020 2.128353 4.313300 12 H 2.128641 1.108615 3.815143 3.373634 2.454869 13 C 2.868643 2.551305 1.500854 2.471679 3.900311 14 H 3.805741 3.242014 2.190635 3.383891 4.879864 15 C 2.449626 1.505145 2.485927 2.845182 3.370178 16 H 3.347334 2.140591 3.202220 3.747595 4.260281 17 C 4.183405 3.194181 4.144886 4.506533 4.991895 18 C 4.561862 3.996211 3.266973 4.156809 5.576935 19 O 4.887120 3.737922 5.198278 5.457871 5.563273 20 O 5.488795 4.996985 3.762842 4.870335 6.541162 21 O 4.975514 4.072811 4.216804 4.949380 5.924005 22 H 3.616644 3.562792 1.893229 2.936195 4.562702 23 H 2.938725 2.134661 3.292223 3.496349 3.627970 6 7 8 9 10 6 H 0.000000 7 C 4.111624 0.000000 8 H 4.285684 1.104735 0.000000 9 C 3.859291 1.396326 2.101075 0.000000 10 H 3.846863 2.193422 2.432838 1.102692 0.000000 11 H 2.406184 3.897490 4.566124 3.045770 3.220308 12 H 4.309971 2.973395 3.234683 4.065373 4.868191 13 C 3.368260 3.464189 4.378483 3.262818 4.052922 14 H 4.275215 3.519659 4.568230 3.131994 4.000760 15 C 3.899590 3.043258 3.880847 3.467755 4.418133 16 H 4.833888 2.934630 3.882245 3.433722 4.503732 17 C 5.483549 1.503363 2.216702 2.274145 3.185589 18 C 4.964538 2.343476 3.252988 1.463936 2.202748 19 O 6.463079 2.509788 2.928094 3.479143 4.342286 20 O 5.574057 3.548177 4.437205 2.497704 2.944559 21 O 5.884877 2.376143 3.244550 2.298864 3.164700 22 H 3.559542 4.487863 5.377598 4.069546 4.708494 23 H 4.443981 4.091024 4.842511 4.589429 5.518715 11 12 13 14 15 11 H 0.000000 12 H 4.918799 0.000000 13 C 2.221682 3.510846 0.000000 14 H 2.610351 4.128287 1.147232 0.000000 15 C 3.488033 2.183843 1.509269 2.073679 0.000000 16 H 4.107160 2.549018 2.151198 2.103110 1.125342 17 C 4.869569 3.485925 4.007386 3.701173 3.405260 18 C 3.499936 4.785561 3.391857 2.758849 3.725012 19 O 6.000428 3.672200 4.876295 4.578967 3.987709 20 O 3.676822 5.844616 3.820024 2.969993 4.473164 21 O 4.685822 4.576582 4.007727 3.341151 3.842080 22 H 2.108615 4.510800 1.122208 1.651041 2.515996 23 H 4.244507 2.425467 2.172569 2.811680 1.125939 16 17 18 19 20 16 H 0.000000 17 C 2.774424 0.000000 18 C 3.340530 2.276067 0.000000 19 O 3.204638 1.218457 3.402416 0.000000 20 O 4.086480 3.398775 1.218386 4.428812 0.000000 21 O 3.112124 1.406011 1.408801 2.231775 2.231744 22 H 3.151917 5.052956 4.096741 5.951851 4.244147 23 H 1.801989 4.370310 4.809978 4.760733 5.484169 21 22 23 21 O 0.000000 22 H 4.880209 0.000000 23 H 4.843263 2.854923 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 -2.456944 -0.910462 -0.660949 2 6 0 -1.479384 -1.384721 0.206343 3 6 0 -1.684278 1.298114 -0.116858 4 6 0 -2.456072 0.478508 -0.903298 5 1 0 -3.178568 -1.587608 -1.133884 6 1 0 -3.177547 0.955130 -1.580109 7 6 0 0.511997 -0.760939 -0.990346 8 1 0 0.435024 -1.322576 -1.938543 9 6 0 0.644226 0.618476 -1.161971 10 1 0 0.623300 1.093101 -2.157070 11 1 0 -1.695879 2.382813 -0.332670 12 1 0 -1.479785 -2.476422 0.399260 13 6 0 -1.458081 0.912584 1.315889 14 1 0 -0.448124 1.306187 1.691661 15 6 0 -1.280722 -0.579079 1.462104 16 1 0 -0.242230 -0.781149 1.845635 17 6 0 1.686446 -1.113997 -0.120795 18 6 0 1.579235 1.158929 -0.173650 19 8 0 2.176338 -2.162416 0.260601 20 8 0 1.939397 2.259698 0.204576 21 8 0 2.325831 0.063921 0.304130 22 1 0 -2.017976 1.817215 1.672974 23 1 0 -1.989284 -0.980791 2.239474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189491 0.7229690 0.5792984 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 456.5390645775 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.001273 -0.005065 -0.010297 Ang= 1.32 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) = 0.381481083637E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0008 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 -0.027764391 0.013318458 0.003862300 2 6 0.048335949 0.000692177 0.022450683 3 6 0.022417177 0.003270699 -0.000984194 4 6 0.004555331 -0.023040580 0.012422549 5 1 -0.004213208 -0.000396842 -0.010186296 6 1 -0.004018210 0.004659517 -0.013154203 7 6 -0.039700409 -0.028994752 -0.036770442 8 1 0.019390005 0.015142668 0.015452985 9 6 0.018462244 0.016071420 -0.014522683 10 1 0.019850882 -0.006547154 0.012214519 11 1 -0.009874310 0.001563541 -0.003440488 12 1 -0.013049712 -0.002691504 -0.007855054 13 6 -0.057038039 -0.032039106 -0.051323692 14 1 -0.000581795 -0.000290510 -0.006269255 15 6 0.001684506 0.001080134 0.008206211 16 1 -0.000253476 -0.000718179 0.001188205 17 6 0.013777793 0.012097685 0.021602208 18 6 -0.012895091 -0.005820044 -0.000220867 19 8 -0.001718232 0.000573690 -0.002077878 20 8 0.002060593 -0.001372629 0.003024882 21 8 -0.004137517 0.003700029 0.011910573 22 1 0.023739966 0.028329102 0.036127532 23 1 0.000969948 0.001412179 -0.001657596 ------------------------------------------------------------------- Cartesian Forces: Max 0.057038039 RMS 0.018105769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039605894 RMS 0.009904402 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 --- -0.37414 -0.00700 -0.00551 0.00576 0.00673 Eigenvalues --- 0.00752 0.00945 0.01088 0.01389 0.01905 Eigenvalues --- 0.02157 0.02345 0.02502 0.02575 0.02799 Eigenvalues --- 0.03043 0.03331 0.03889 0.03980 0.04119 Eigenvalues --- 0.04262 0.04768 0.05004 0.05657 0.07012 Eigenvalues --- 0.07606 0.08507 0.08649 0.09173 0.10132 Eigenvalues --- 0.10506 0.10672 0.11355 0.12806 0.13504 Eigenvalues --- 0.16803 0.17245 0.19496 0.20516 0.24774 Eigenvalues --- 0.27704 0.28190 0.29691 0.31386 0.31450 Eigenvalues --- 0.31795 0.32369 0.32513 0.34440 0.35827 Eigenvalues --- 0.36290 0.36910 0.38784 0.39711 0.41258 Eigenvalues --- 0.42698 0.44281 0.48665 0.51158 0.67519 Eigenvalues --- 0.76604 1.18999 1.20155 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 A7 1 0.49731 0.29938 -0.25966 0.25065 -0.21930 D4 D46 D25 D24 D45 1 -0.21196 -0.20614 0.17524 0.16570 -0.16371 RFO step: Lambda0=2.342168794D-03 Lambda=-8.08586813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.05464743 RMS(Int)= 0.00197089 Iteration 2 RMS(Cart)= 0.00272815 RMS(Int)= 0.00062838 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00062837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62715 -0.01866 0.00000 -0.03069 -0.03040 2.59676 R2 2.66443 0.01439 0.00000 0.02483 0.02490 2.68933 R3 2.07262 0.00051 0.00000 0.00081 0.00081 2.07343 R4 4.54587 -0.01902 0.00000 0.20849 0.20849 4.75436 R5 2.09498 -0.00304 0.00000 -0.00441 -0.00441 2.09057 R6 2.84431 -0.00686 0.00000 -0.01326 -0.01304 2.83127 R7 2.59513 -0.00482 0.00000 -0.01344 -0.01367 2.58146 R8 2.09008 -0.00170 0.00000 -0.00223 -0.00223 2.08784 R9 2.83620 0.00412 0.00000 0.00278 0.00251 2.83871 R10 2.07506 0.00198 0.00000 0.00058 0.00058 2.07564 R11 2.08765 -0.00255 0.00000 -0.00782 -0.00782 2.07983 R12 2.63867 -0.01051 0.00000 -0.02469 -0.02433 2.61434 R13 2.84094 0.00220 0.00000 -0.00942 -0.00905 2.83190 R14 2.08379 -0.00498 0.00000 -0.00549 -0.00549 2.07830 R15 2.76644 0.01793 0.00000 0.02322 0.02314 2.78958 R16 2.16795 -0.00075 0.00000 -0.00998 -0.00998 2.15798 R17 2.85211 0.00137 0.00000 -0.00155 -0.00162 2.85048 R18 2.12067 0.00365 0.00000 -0.00217 -0.00217 2.11850 R19 2.12659 0.00041 0.00000 0.00128 0.00128 2.12787 R20 2.12772 -0.00020 0.00000 0.00001 0.00001 2.12773 R21 2.30255 0.00079 0.00000 -0.00123 -0.00123 2.30132 R22 2.65697 0.00293 0.00000 0.00598 0.00581 2.66279 R23 2.30242 0.00151 0.00000 -0.00115 -0.00115 2.30127 R24 2.66225 0.00972 0.00000 -0.00138 -0.00188 2.66037 A1 2.02958 0.00268 0.00000 0.01197 0.01223 2.04180 A2 2.11886 0.00101 0.00000 0.00521 0.00504 2.12390 A3 2.13471 -0.00371 0.00000 -0.01728 -0.01744 2.11727 A4 1.75513 -0.01130 0.00000 -0.04866 -0.04774 1.70739 A5 2.03112 0.00103 0.00000 0.02246 0.02126 2.05238 A6 2.01606 0.01373 0.00000 0.03339 0.03050 2.04656 A7 1.92007 0.00399 0.00000 0.01629 0.01663 1.93671 A8 1.73856 -0.01388 0.00000 -0.06377 -0.06317 1.67539 A9 1.96271 0.00152 0.00000 0.01565 0.01443 1.97714 A10 2.05746 -0.00211 0.00000 0.00771 0.00798 2.06544 A11 2.06926 0.00451 0.00000 0.00765 0.00667 2.07593 A12 2.02614 0.00331 0.00000 -0.00118 -0.00102 2.02512 A13 2.08272 -0.00293 0.00000 0.00161 0.00125 2.08397 A14 2.13309 -0.00529 0.00000 -0.01702 -0.01700 2.11609 A15 2.05238 0.00928 0.00000 0.01968 0.01969 2.07206 A16 1.81055 -0.00394 0.00000 -0.04410 -0.04309 1.76747 A17 1.97763 -0.01999 0.00000 -0.05765 -0.05772 1.91991 A18 1.87347 -0.00957 0.00000 -0.01341 -0.01294 1.86053 A19 1.98596 0.00996 0.00000 0.04919 0.04624 2.03220 A20 2.01693 0.00472 0.00000 0.03352 0.03120 2.04813 A21 1.80196 0.01627 0.00000 0.02691 0.02579 1.82775 A22 2.13451 0.00819 0.00000 0.02629 0.02575 2.16026 A23 1.92006 -0.01190 0.00000 -0.01481 -0.01436 1.90570 A24 2.05156 0.00639 0.00000 0.01251 0.01203 2.06359 A25 1.93610 -0.00492 0.00000 0.00192 0.00167 1.93776 A26 1.94343 0.00411 0.00000 0.01045 0.01006 1.95349 A27 1.59229 0.03549 0.00000 0.05698 0.05712 1.64941 A28 1.77614 0.00800 0.00000 0.02880 0.02861 1.80475 A29 1.62926 0.00827 0.00000 0.03767 0.03733 1.66659 A30 2.01826 -0.00349 0.00000 0.00238 0.00254 2.02080 A31 1.88603 0.00116 0.00000 0.00217 0.00201 1.88804 A32 1.87758 0.00012 0.00000 -0.00197 -0.00191 1.87567 A33 1.89540 -0.00078 0.00000 -0.00161 -0.00164 1.89376 A34 1.92362 0.00341 0.00000 -0.00158 -0.00165 1.92197 A35 1.85602 -0.00021 0.00000 0.00058 0.00060 1.85662 A36 2.34230 0.00153 0.00000 0.00713 0.00684 2.34914 A37 1.91061 -0.00298 0.00000 -0.00717 -0.00658 1.90403 A38 2.03021 0.00146 0.00000 0.00005 -0.00024 2.02997 A39 2.39193 -0.00357 0.00000 -0.00912 -0.00922 2.38271 A40 1.85510 0.00641 0.00000 0.00821 0.00795 1.86304 A41 2.02672 -0.00128 0.00000 0.00506 0.00499 2.03171 A42 1.88355 -0.00440 0.00000 -0.00342 -0.00372 1.87983 A43 3.53572 0.03961 0.00000 0.06744 0.06718 3.60290 A44 2.67672 -0.03154 0.00000 -0.10464 -0.10474 2.57198 D1 -1.07070 0.00398 0.00000 0.02057 0.02086 -1.04984 D2 3.13988 0.00618 0.00000 0.02236 0.02276 -3.12055 D3 0.78096 -0.01374 0.00000 -0.06890 -0.06948 0.71148 D4 2.06060 0.00198 0.00000 0.00918 0.00929 2.06989 D5 -0.01200 0.00418 0.00000 0.01097 0.01119 -0.00081 D6 -2.37092 -0.01574 0.00000 -0.08029 -0.08105 -2.45197 D7 -0.20189 0.00655 0.00000 0.01835 0.01791 -0.18398 D8 3.12948 -0.00115 0.00000 -0.01055 -0.01059 3.11889 D9 2.95009 0.00854 0.00000 0.02971 0.02929 2.97938 D10 -0.00173 0.00084 0.00000 0.00081 0.00079 -0.00093 D11 -1.07471 0.00340 0.00000 0.00516 0.00558 -1.06913 D12 1.08739 0.00135 0.00000 0.00216 0.00339 1.09079 D13 3.06525 0.00473 0.00000 -0.00372 -0.00222 3.06302 D14 1.07706 0.00012 0.00000 0.01159 0.01098 1.08804 D15 -3.04402 -0.00193 0.00000 0.00859 0.00880 -3.03523 D16 -1.06617 0.00145 0.00000 0.00272 0.00318 -1.06299 D17 -3.14153 -0.00361 0.00000 0.00345 0.00175 -3.13978 D18 -0.97943 -0.00566 0.00000 0.00045 -0.00044 -0.97986 D19 0.99842 -0.00228 0.00000 -0.00542 -0.00605 0.99237 D20 -0.61069 0.00921 0.00000 0.07697 0.07745 -0.53325 D21 -2.73844 0.01173 0.00000 0.07578 0.07629 -2.66215 D22 1.54738 0.01133 0.00000 0.07502 0.07555 1.62293 D23 1.25100 -0.00705 0.00000 -0.00348 -0.00380 1.24720 D24 -0.87675 -0.00453 0.00000 -0.00467 -0.00496 -0.88171 D25 -2.87412 -0.00493 0.00000 -0.00543 -0.00569 -2.87981 D26 -2.99959 -0.00943 0.00000 -0.01335 -0.01353 -3.01312 D27 1.15585 -0.00692 0.00000 -0.01454 -0.01469 1.14116 D28 -0.84152 -0.00731 0.00000 -0.01530 -0.01542 -0.85694 D29 3.13396 0.00000 0.00000 0.00813 0.00797 -3.14125 D30 -0.18869 0.00584 0.00000 0.03183 0.03183 -0.15686 D31 -0.55390 0.01195 0.00000 0.03494 0.03470 -0.51920 D32 2.40663 0.01780 0.00000 0.05863 0.05857 2.46520 D33 2.63246 -0.00588 0.00000 0.01918 0.01916 2.65161 D34 0.66765 -0.01514 0.00000 -0.02307 -0.02298 0.64467 D35 -2.00908 0.01641 0.00000 0.08158 0.08177 -1.92731 D36 -1.04581 0.00419 0.00000 0.04818 0.04798 -0.99783 D37 -3.01063 -0.00507 0.00000 0.00593 0.00585 -3.00477 D38 0.59584 0.02648 0.00000 0.11058 0.11059 0.70643 D39 -2.01470 0.00733 0.00000 0.04915 0.04965 -1.96505 D40 1.74927 0.00171 0.00000 0.00919 0.00926 1.75853 D41 0.04821 -0.00523 0.00000 -0.01516 -0.01647 0.03174 D42 -2.47099 -0.01085 0.00000 -0.05513 -0.05687 -2.52786 D43 2.24781 0.01843 0.00000 0.07618 0.07705 2.32486 D44 -0.27140 0.01281 0.00000 0.03621 0.03666 -0.23474 D45 1.19078 0.00702 0.00000 0.02546 0.02547 1.21625 D46 -1.96301 0.00915 0.00000 0.02728 0.02711 -1.93590 D47 -0.81912 0.01571 0.00000 0.07038 0.07070 -0.74842 D48 2.31028 0.01783 0.00000 0.07220 0.07234 2.38262 D49 -2.99873 -0.01204 0.00000 -0.03301 -0.03355 -3.03228 D50 0.13066 -0.00991 0.00000 -0.03119 -0.03191 0.09875 D51 -2.97980 0.00300 0.00000 0.00810 0.00806 -2.97173 D52 0.32276 -0.01035 0.00000 -0.02808 -0.02816 0.29460 D53 0.75109 -0.00347 0.00000 -0.03589 -0.03598 0.71511 D54 -2.22953 -0.01682 0.00000 -0.07207 -0.07221 -2.30174 D55 -0.08871 0.00247 0.00000 -0.03451 -0.03416 -0.12287 D56 2.03403 0.00096 0.00000 -0.03128 -0.03103 2.00299 D57 -2.22246 0.00216 0.00000 -0.03239 -0.03217 -2.25463 D58 -2.15242 0.00191 0.00000 -0.05741 -0.05738 -2.20980 D59 -0.02969 0.00040 0.00000 -0.05418 -0.05425 -0.08394 D60 1.99701 0.00160 0.00000 -0.05529 -0.05539 1.94162 D61 0.06377 0.00620 0.00000 0.01882 0.01874 0.08251 D62 -3.08758 0.00790 0.00000 0.02035 0.02011 -3.06747 D63 -0.22602 0.00132 0.00000 0.00366 0.00387 -0.22215 D64 3.03751 -0.00836 0.00000 -0.02215 -0.02233 3.01518 Item Value Threshold Converged? Maximum Force 0.039606 0.000450 NO RMS Force 0.009904 0.000300 NO Maximum Displacement 0.212531 0.001800 NO RMS Displacement 0.054252 0.001200 NO Predicted change in Energy=-3.053827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479217 1.031310 -0.348297 2 6 0 1.433150 1.485427 0.418379 3 6 0 1.695831 -1.206576 0.074132 4 6 0 2.530479 -0.367069 -0.607548 5 1 0 3.230932 1.715692 -0.761121 6 1 0 3.324133 -0.802424 -1.229663 7 6 0 -0.442340 0.727196 -1.077406 8 1 0 -0.229933 1.297391 -1.994507 9 6 0 -0.428307 -0.651417 -1.192139 10 1 0 -0.192266 -1.184963 -2.124420 11 1 0 1.750621 -2.288942 -0.140693 12 1 0 1.372152 2.573433 0.609114 13 6 0 1.262448 -0.831158 1.462582 14 1 0 0.240552 -1.278024 1.707717 15 6 0 1.036761 0.653930 1.599997 16 1 0 -0.056226 0.831942 1.803988 17 6 0 -1.718143 1.036232 -0.354530 18 6 0 -1.457893 -1.222879 -0.301916 19 8 0 -2.307615 2.060417 -0.060213 20 8 0 -1.769898 -2.332875 0.089931 21 8 0 -2.330145 -0.171108 0.037015 22 1 0 1.856000 -1.640545 1.961950 23 1 0 1.595113 1.049451 2.494178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374144 0.000000 3 C 2.408375 2.726607 0.000000 4 C 1.423132 2.385037 1.366052 0.000000 5 H 1.097214 2.162467 3.404972 2.202752 0.000000 6 H 2.203014 3.395014 2.124756 1.098384 2.563031 7 C 3.026480 2.515900 3.104398 3.202473 3.817078 8 H 3.181242 2.936532 3.775935 3.509125 3.697811 9 C 3.463717 3.259585 2.534484 3.029359 4.379385 10 H 3.899141 4.029738 2.898105 3.222296 4.689421 11 H 3.405587 3.828735 1.104838 2.125965 4.314319 12 H 2.126116 1.106281 3.831375 3.386523 2.463397 13 C 2.868553 2.546775 1.502183 2.471583 3.912318 14 H 3.817308 3.274346 2.188959 3.381429 4.898967 15 C 2.453354 1.498243 2.494818 2.854276 3.393613 16 H 3.331748 2.136632 3.196507 3.734190 4.262183 17 C 4.197368 3.275640 4.107208 4.481525 5.012018 18 C 4.536998 4.026398 3.176107 4.090591 5.552580 19 O 4.904673 3.814838 5.169030 5.440535 5.593354 20 O 5.437349 4.994680 3.644184 4.779551 6.490261 21 O 4.972348 4.129400 4.157169 4.907090 5.926434 22 H 3.586704 3.511853 1.943666 2.946012 4.535403 23 H 2.976850 2.127263 3.310049 3.535838 3.703614 6 7 8 9 10 6 H 0.000000 7 C 4.068075 0.000000 8 H 4.198285 1.100596 0.000000 9 C 3.755665 1.383450 2.116837 0.000000 10 H 3.648560 2.194339 2.486037 1.099788 0.000000 11 H 2.423124 3.844944 4.496777 2.921430 2.988102 12 H 4.311350 3.089551 3.312672 4.109236 4.903586 13 C 3.391100 3.433120 4.325435 3.152540 3.886896 14 H 4.285192 3.499165 4.534378 3.041246 3.857625 15 C 3.919186 3.059672 3.865102 3.412679 4.331665 16 H 4.827113 2.909036 3.830846 3.363863 4.418009 17 C 5.437928 1.498575 2.229909 2.283292 3.224053 18 C 4.889302 2.331421 3.274830 1.476182 2.219182 19 O 6.424956 2.508269 2.939466 3.488137 4.389550 20 O 5.480215 3.533995 4.460404 2.504171 2.951267 21 O 5.828713 2.369113 3.270239 2.314845 3.204720 22 H 3.611683 4.486229 5.351274 4.018048 4.593623 23 H 4.503993 4.124473 4.851861 4.536091 5.433119 11 12 13 14 15 11 H 0.000000 12 H 4.934383 0.000000 13 C 2.221247 3.511649 0.000000 14 H 2.592081 4.161871 1.141951 0.000000 15 C 3.492863 2.186053 1.508411 2.092367 0.000000 16 H 4.097120 2.549663 2.149735 2.132909 1.126019 17 C 4.809868 3.583507 3.958910 3.666760 3.399386 18 C 3.384826 4.821941 3.266061 2.631802 3.655541 19 O 5.949174 3.775165 4.839985 4.556744 3.989906 20 O 3.528338 5.849264 3.651636 2.787804 4.367910 21 O 4.601027 4.644008 3.921050 3.259600 3.802586 22 H 2.202869 4.452177 1.121062 1.675032 2.463083 23 H 4.255772 2.434276 2.170610 2.805441 1.125946 16 17 18 19 20 16 H 0.000000 17 C 2.731832 0.000000 18 C 3.259109 2.274660 0.000000 19 O 3.170670 1.217808 3.400071 0.000000 20 O 3.986318 3.398692 1.217778 4.428623 0.000000 21 O 3.049429 1.409086 1.407807 2.233756 2.233812 22 H 3.129657 5.030479 4.035025 5.926378 4.138950 23 H 1.802940 4.369552 4.722550 4.772656 5.342643 21 22 23 21 O 0.000000 22 H 4.836159 0.000000 23 H 4.789057 2.754526 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 -2.468150 -0.927080 -0.611430 2 6 0 -1.535641 -1.404342 0.277905 3 6 0 -1.635855 1.286044 -0.153565 4 6 0 -2.426682 0.464639 -0.905884 5 1 0 -3.199531 -1.589777 -1.090797 6 1 0 -3.125554 0.916337 -1.622817 7 6 0 0.527191 -0.767742 -1.014077 8 1 0 0.392529 -1.353114 -1.936312 9 6 0 0.588632 0.606582 -1.160339 10 1 0 0.482316 1.124133 -2.124896 11 1 0 -1.617185 2.363513 -0.397243 12 1 0 -1.545722 -2.488364 0.498474 13 6 0 -1.377230 0.930421 1.282819 14 1 0 -0.369744 1.339825 1.631264 15 6 0 -1.235912 -0.558647 1.477778 16 1 0 -0.181646 -0.777472 1.807260 17 6 0 1.699234 -1.111094 -0.145658 18 6 0 1.537596 1.157651 -0.172966 19 8 0 2.205159 -2.151087 0.235800 20 8 0 1.854118 2.263592 0.226650 21 8 0 2.318032 0.079268 0.285215 22 1 0 -1.985316 1.777666 1.694143 23 1 0 -1.907717 -0.905523 2.312110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199386 0.7351800 0.5871149 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 457.7384486085 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003669 -0.004660 -0.002241 Ang= 0.73 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) = 0.849589938764E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0002 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 -0.019369886 0.005888012 -0.000774096 2 6 0.042271406 0.000900810 0.023924130 3 6 0.020165882 0.000267552 0.004690828 4 6 0.005715322 -0.013728892 0.010813933 5 1 -0.004261302 -0.000135298 -0.009227592 6 1 -0.004634742 0.004467918 -0.011489580 7 6 -0.035138892 -0.023409119 -0.035681831 8 1 0.017201944 0.014348893 0.014566338 9 6 0.007466882 0.009495046 -0.012107284 10 1 0.018076215 -0.004990054 0.011714845 11 1 -0.009026144 0.001430305 -0.002470061 12 1 -0.011602109 -0.001224260 -0.006858217 13 6 -0.044916237 -0.028942493 -0.043522164 14 1 -0.001013199 -0.000190257 -0.006115786 15 6 -0.001349232 0.000786763 0.006968332 16 1 -0.000280932 -0.000553916 0.001217789 17 6 0.012092933 0.009837443 0.018957098 18 6 -0.008586774 -0.004368363 -0.001345770 19 8 -0.001864174 0.000734184 -0.001937211 20 8 0.001235350 -0.001537176 0.002145675 21 8 -0.001712551 0.003276649 0.009831781 22 1 0.018485234 0.026651925 0.027981877 23 1 0.001045007 0.000994329 -0.001283034 ------------------------------------------------------------------- Cartesian Forces: Max 0.044916237 RMS 0.015294761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032088030 RMS 0.007849915 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 --- -0.37155 -0.00672 0.00001 0.00616 0.00673 Eigenvalues --- 0.00762 0.00937 0.01090 0.01394 0.01974 Eigenvalues --- 0.02149 0.02372 0.02500 0.02566 0.02780 Eigenvalues --- 0.03055 0.03307 0.03898 0.03996 0.04145 Eigenvalues --- 0.04329 0.04747 0.04942 0.05605 0.06953 Eigenvalues --- 0.07570 0.08498 0.08640 0.09100 0.10146 Eigenvalues --- 0.10447 0.10626 0.11348 0.12740 0.13443 Eigenvalues --- 0.16743 0.17214 0.19407 0.20394 0.24808 Eigenvalues --- 0.27785 0.28155 0.29670 0.31387 0.31450 Eigenvalues --- 0.31791 0.32365 0.32510 0.34500 0.35816 Eigenvalues --- 0.36286 0.36902 0.38891 0.39701 0.41292 Eigenvalues --- 0.42696 0.44225 0.48785 0.51120 0.67535 Eigenvalues --- 0.76564 1.18998 1.20170 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 A7 1 -0.50163 -0.30002 0.26183 -0.25303 0.21903 D4 D46 D25 D24 D45 1 0.21266 0.20619 -0.17641 -0.16781 0.16538 RFO step: Lambda0=7.850076683D-04 Lambda=-6.34952394D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.06651527 RMS(Int)= 0.00376670 Iteration 2 RMS(Cart)= 0.00439724 RMS(Int)= 0.00082225 Iteration 3 RMS(Cart)= 0.00002543 RMS(Int)= 0.00082187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59676 -0.00995 0.00000 -0.01225 -0.01150 2.58525 R2 2.68933 0.00773 0.00000 0.01579 0.01620 2.70553 R3 2.07343 0.00047 0.00000 0.00114 0.00114 2.07458 R4 4.75436 -0.01121 0.00000 0.08918 0.08918 4.84354 R5 2.09057 -0.00175 0.00000 -0.00231 -0.00231 2.08825 R6 2.83127 -0.00384 0.00000 -0.00791 -0.00768 2.82359 R7 2.58146 -0.00168 0.00000 -0.01161 -0.01193 2.56953 R8 2.08784 -0.00137 0.00000 -0.00471 -0.00471 2.08313 R9 2.83871 0.00018 0.00000 -0.03583 -0.03639 2.80232 R10 2.07564 0.00139 0.00000 0.00079 0.00079 2.07643 R11 2.07983 -0.00138 0.00000 -0.00648 -0.00648 2.07335 R12 2.61434 -0.00433 0.00000 -0.01023 -0.00992 2.60442 R13 2.83190 0.00198 0.00000 -0.00654 -0.00625 2.82564 R14 2.07830 -0.00363 0.00000 -0.00646 -0.00646 2.07184 R15 2.78958 0.01196 0.00000 0.01679 0.01674 2.80632 R16 2.15798 -0.00033 0.00000 0.00483 0.00483 2.16281 R17 2.85048 0.00171 0.00000 -0.00246 -0.00289 2.84759 R18 2.11850 0.00301 0.00000 -0.00735 -0.00735 2.11115 R19 2.12787 0.00041 0.00000 0.00015 0.00015 2.12802 R20 2.12773 -0.00015 0.00000 -0.00081 -0.00081 2.12692 R21 2.30132 0.00105 0.00000 -0.00031 -0.00031 2.30101 R22 2.66279 0.00211 0.00000 0.00212 0.00197 2.66475 R23 2.30127 0.00178 0.00000 -0.00024 -0.00024 2.30103 R24 2.66037 0.00707 0.00000 0.00066 0.00026 2.66062 A1 2.04180 0.00256 0.00000 0.01368 0.01285 2.05465 A2 2.12390 0.00086 0.00000 0.00098 0.00140 2.12530 A3 2.11727 -0.00345 0.00000 -0.01470 -0.01430 2.10297 A4 1.70739 -0.00817 0.00000 -0.04155 -0.04123 1.66616 A5 2.05238 0.00101 0.00000 0.01035 0.00963 2.06201 A6 2.04656 0.00944 0.00000 0.02836 0.02677 2.07333 A7 1.93671 0.00118 0.00000 -0.00410 -0.00417 1.93254 A8 1.67539 -0.00963 0.00000 -0.02326 -0.02227 1.65312 A9 1.97714 0.00101 0.00000 0.00833 0.00754 1.98468 A10 2.06544 -0.00108 0.00000 0.01159 0.01258 2.07802 A11 2.07593 0.00404 0.00000 0.03045 0.02809 2.10401 A12 2.02512 0.00184 0.00000 -0.01759 -0.01765 2.00748 A13 2.08397 -0.00216 0.00000 -0.00511 -0.00688 2.07709 A14 2.11609 -0.00434 0.00000 -0.01422 -0.01344 2.10266 A15 2.07206 0.00726 0.00000 0.02307 0.02381 2.09588 A16 1.76747 -0.00482 0.00000 -0.04398 -0.04309 1.72438 A17 1.91991 -0.01376 0.00000 -0.04047 -0.04039 1.87952 A18 1.86053 -0.00794 0.00000 -0.02006 -0.01977 1.84077 A19 2.03220 0.00787 0.00000 0.04274 0.04047 2.07267 A20 2.04813 0.00351 0.00000 0.02636 0.02406 2.07220 A21 1.82775 0.01093 0.00000 0.02132 0.02028 1.84803 A22 2.16026 0.00659 0.00000 0.02171 0.02126 2.18152 A23 1.90570 -0.00842 0.00000 -0.01486 -0.01441 1.89129 A24 2.06359 0.00477 0.00000 0.01233 0.01194 2.07553 A25 1.93776 -0.00425 0.00000 -0.06258 -0.06245 1.87531 A26 1.95349 0.00411 0.00000 0.04291 0.04090 1.99438 A27 1.64941 0.02798 0.00000 0.12319 0.12492 1.77433 A28 1.80475 0.00651 0.00000 0.02505 0.02807 1.83282 A29 1.66659 0.00754 0.00000 0.04542 0.04969 1.71628 A30 2.02080 -0.00317 0.00000 -0.02315 -0.02442 1.99638 A31 1.88804 0.00071 0.00000 0.00851 0.00925 1.89729 A32 1.87567 0.00069 0.00000 0.00211 0.00216 1.87783 A33 1.89376 0.00027 0.00000 0.01000 0.01067 1.90443 A34 1.92197 0.00193 0.00000 0.00690 0.00697 1.92894 A35 1.85662 -0.00025 0.00000 -0.00305 -0.00327 1.85335 A36 2.34914 0.00110 0.00000 0.00439 0.00415 2.35329 A37 1.90403 -0.00205 0.00000 -0.00509 -0.00461 1.89943 A38 2.02997 0.00096 0.00000 0.00072 0.00048 2.03045 A39 2.38271 -0.00272 0.00000 -0.00675 -0.00693 2.37577 A40 1.86304 0.00458 0.00000 0.00869 0.00845 1.87149 A41 2.03171 -0.00085 0.00000 0.00177 0.00160 2.03331 A42 1.87983 -0.00261 0.00000 -0.00237 -0.00258 1.87725 A43 3.60290 0.03209 0.00000 0.16610 0.16582 3.76872 A44 2.57198 -0.02667 0.00000 -0.10819 -0.10735 2.46463 D1 -1.04984 0.00076 0.00000 -0.01502 -0.01443 -1.06427 D2 -3.12055 0.00436 0.00000 0.01324 0.01382 -3.10673 D3 0.71148 -0.01257 0.00000 -0.05789 -0.05759 0.65389 D4 2.06989 -0.00058 0.00000 -0.01722 -0.01697 2.05293 D5 -0.00081 0.00303 0.00000 0.01104 0.01129 0.01047 D6 -2.45197 -0.01390 0.00000 -0.06009 -0.06013 -2.51210 D7 -0.18398 0.00484 0.00000 0.03265 0.03275 -0.15123 D8 3.11889 -0.00130 0.00000 0.00342 0.00318 3.12207 D9 2.97938 0.00611 0.00000 0.03463 0.03504 3.01443 D10 -0.00093 -0.00003 0.00000 0.00540 0.00547 0.00454 D11 -1.06913 0.00220 0.00000 0.00258 0.00224 -1.06689 D12 1.09079 0.00201 0.00000 0.00787 0.00789 1.09868 D13 3.06302 0.00403 0.00000 0.00291 0.00311 3.06613 D14 1.08804 -0.00065 0.00000 -0.01015 -0.01033 1.07771 D15 -3.03523 -0.00085 0.00000 -0.00486 -0.00468 -3.03991 D16 -1.06299 0.00118 0.00000 -0.00982 -0.00947 -1.07246 D17 -3.13978 -0.00385 0.00000 -0.01351 -0.01389 3.12952 D18 -0.97986 -0.00405 0.00000 -0.00822 -0.00823 -0.98810 D19 0.99237 -0.00202 0.00000 -0.01318 -0.01302 0.97935 D20 -0.53325 0.00872 0.00000 -0.00889 -0.00810 -0.54135 D21 -2.66215 0.00999 0.00000 -0.01261 -0.01224 -2.67439 D22 1.62293 0.00958 0.00000 -0.01433 -0.01415 1.60878 D23 1.24720 -0.00389 0.00000 -0.06310 -0.06276 1.18444 D24 -0.88171 -0.00261 0.00000 -0.06683 -0.06690 -0.94860 D25 -2.87981 -0.00302 0.00000 -0.06855 -0.06881 -2.94862 D26 -3.01312 -0.00732 0.00000 -0.07737 -0.07687 -3.08998 D27 1.14116 -0.00604 0.00000 -0.08109 -0.08100 1.06016 D28 -0.85694 -0.00646 0.00000 -0.08282 -0.08291 -0.93985 D29 -3.14125 0.00024 0.00000 0.02502 0.02360 -3.11765 D30 -0.15686 0.00517 0.00000 0.05012 0.04962 -0.10724 D31 -0.51920 0.01064 0.00000 0.07006 0.06939 -0.44981 D32 2.46520 0.01557 0.00000 0.09517 0.09541 2.56060 D33 2.65161 -0.00527 0.00000 -0.10579 -0.10586 2.54575 D34 0.64467 -0.01321 0.00000 -0.12408 -0.12482 0.51985 D35 -1.92731 0.01346 0.00000 -0.01589 -0.01747 -1.94478 D36 -0.99783 0.00403 0.00000 -0.05370 -0.05370 -1.05153 D37 -3.00477 -0.00391 0.00000 -0.07199 -0.07266 -3.07743 D38 0.70643 0.02276 0.00000 0.03620 0.03469 0.74112 D39 -1.96505 0.00660 0.00000 0.03822 0.03860 -1.92646 D40 1.75853 0.00069 0.00000 0.00317 0.00320 1.76173 D41 0.03174 -0.00443 0.00000 -0.02012 -0.02111 0.01063 D42 -2.52786 -0.01033 0.00000 -0.05518 -0.05651 -2.58437 D43 2.32486 0.01634 0.00000 0.06867 0.06932 2.39418 D44 -0.23474 0.01044 0.00000 0.03361 0.03392 -0.20082 D45 1.21625 0.00436 0.00000 0.01271 0.01267 1.22892 D46 -1.93590 0.00566 0.00000 0.01571 0.01551 -1.92039 D47 -0.74842 0.01392 0.00000 0.06712 0.06739 -0.68102 D48 2.38262 0.01522 0.00000 0.07012 0.07023 2.45285 D49 -3.03228 -0.00967 0.00000 -0.03215 -0.03253 -3.06481 D50 0.09875 -0.00837 0.00000 -0.02915 -0.02970 0.06906 D51 -2.97173 0.00254 0.00000 0.01455 0.01456 -2.95718 D52 0.29460 -0.00853 0.00000 -0.02615 -0.02618 0.26842 D53 0.71511 -0.00402 0.00000 -0.02255 -0.02263 0.69248 D54 -2.30174 -0.01508 0.00000 -0.06326 -0.06337 -2.36511 D55 -0.12287 0.00273 0.00000 0.09208 0.09208 -0.03078 D56 2.00299 0.00167 0.00000 0.09494 0.09536 2.09836 D57 -2.25463 0.00259 0.00000 0.10080 0.10154 -2.15309 D58 -2.20980 0.00182 0.00000 0.12997 0.12860 -2.08120 D59 -0.08394 0.00076 0.00000 0.13283 0.13188 0.04794 D60 1.94162 0.00168 0.00000 0.13869 0.13806 2.07968 D61 0.08251 0.00446 0.00000 0.01593 0.01589 0.09840 D62 -3.06747 0.00550 0.00000 0.01835 0.01817 -3.04930 D63 -0.22215 0.00146 0.00000 0.00374 0.00394 -0.21821 D64 3.01518 -0.00678 0.00000 -0.02666 -0.02676 2.98841 Item Value Threshold Converged? Maximum Force 0.032088 0.000450 NO RMS Force 0.007850 0.000300 NO Maximum Displacement 0.416149 0.001800 NO RMS Displacement 0.067516 0.001200 NO Predicted change in Energy=-2.993603D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466312 1.034001 -0.360391 2 6 0 1.458962 1.489327 0.445526 3 6 0 1.689421 -1.205545 0.049039 4 6 0 2.517515 -0.370484 -0.633471 5 1 0 3.202062 1.715496 -0.806981 6 1 0 3.296505 -0.782514 -1.289801 7 6 0 -0.446254 0.716203 -1.084792 8 1 0 -0.200932 1.312433 -1.972543 9 6 0 -0.382986 -0.657857 -1.170750 10 1 0 -0.093276 -1.219072 -2.066928 11 1 0 1.744082 -2.289472 -0.144048 12 1 0 1.392891 2.576240 0.633687 13 6 0 1.181972 -0.832451 1.391559 14 1 0 0.122535 -1.254691 1.487501 15 6 0 1.031716 0.651428 1.606539 16 1 0 -0.044891 0.882768 1.842116 17 6 0 -1.705757 1.022052 -0.339183 18 6 0 -1.411395 -1.231077 -0.265691 19 8 0 -2.296973 2.042034 -0.034619 20 8 0 -1.685357 -2.337609 0.162336 21 8 0 -2.298330 -0.190381 0.069864 22 1 0 1.709666 -1.568966 2.045136 23 1 0 1.627135 0.982579 2.502424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368056 0.000000 3 C 2.405569 2.733615 0.000000 4 C 1.431703 2.396595 1.359738 0.000000 5 H 1.097819 2.158315 3.399020 2.202277 0.000000 6 H 2.202896 3.398409 2.134050 1.098800 2.545994 7 C 3.018078 2.563093 3.088656 3.188810 3.792886 8 H 3.129018 2.938299 3.741717 3.466306 3.619581 9 C 3.411388 3.258147 2.466317 2.963807 4.314824 10 H 3.813148 4.007155 2.766859 3.096954 4.588944 11 H 3.407917 3.835129 1.102347 2.126088 4.313347 12 H 2.125776 1.105056 3.838182 3.399066 2.467693 13 C 2.864001 2.522371 1.482924 2.469380 3.925096 14 H 3.761131 3.225118 2.127608 3.319077 4.854910 15 C 2.464395 1.494178 2.511321 2.875683 3.415806 16 H 3.343658 2.140082 3.253308 3.776916 4.272453 17 C 4.172140 3.293867 4.079233 4.456656 4.978593 18 C 4.491788 4.018131 3.116852 4.038838 5.500843 19 O 4.879666 3.826627 5.142480 5.418317 5.562604 20 O 5.373766 4.961086 3.561395 4.708187 6.422936 21 O 4.938223 4.132770 4.114991 4.870265 5.886896 22 H 3.624157 3.460457 2.029011 3.043668 4.598860 23 H 2.983717 2.125066 3.287987 3.529503 3.737609 6 7 8 9 10 6 H 0.000000 7 C 4.036884 0.000000 8 H 4.133643 1.097167 0.000000 9 C 3.683526 1.378199 2.134961 0.000000 10 H 3.505014 2.198744 2.535550 1.096371 0.000000 11 H 2.448201 3.836229 4.483324 2.870662 2.866898 12 H 4.313326 3.129754 3.306042 4.107202 4.889417 13 C 3.415177 3.343914 4.222574 3.007491 3.706327 14 H 4.243871 3.290081 4.320493 2.770931 3.561152 15 C 3.946422 3.071132 3.842679 3.380672 4.273024 16 H 4.873089 2.958991 3.841951 3.400764 4.438547 17 C 5.402107 1.495267 2.239795 2.294193 3.256967 18 C 4.838836 2.322568 3.293631 1.485038 2.232047 19 O 6.390661 2.507160 2.946397 3.499079 4.429602 20 O 5.417192 3.523701 4.481521 2.508955 2.958963 21 O 5.788047 2.363326 3.290737 2.329421 3.238263 22 H 3.776025 4.434686 5.300433 3.943505 4.503564 23 H 4.503700 4.151869 4.845200 4.497090 5.355936 11 12 13 14 15 11 H 0.000000 12 H 4.939976 0.000000 13 C 2.190198 3.498289 0.000000 14 H 2.522328 4.125388 1.144507 0.000000 15 C 3.495843 2.186730 1.506881 2.115200 0.000000 16 H 4.148299 2.528905 2.156425 2.173135 1.126097 17 C 4.785986 3.600499 3.843648 3.444268 3.378898 18 C 3.330470 4.813373 3.103374 2.329631 3.608028 19 O 5.924867 3.787757 4.732832 4.363400 3.963250 20 O 3.443435 5.817533 3.463822 2.489427 4.289819 21 O 4.559939 4.647278 3.777781 3.000506 3.762873 22 H 2.304960 4.390360 1.117174 1.711347 2.362654 23 H 4.209966 2.467144 2.174057 2.880845 1.125520 16 17 18 19 20 16 H 0.000000 17 C 2.745167 0.000000 18 C 3.283067 2.273465 0.000000 19 O 3.152444 1.217645 3.398661 0.000000 20 O 3.985426 3.396948 1.217651 4.426526 0.000000 21 O 3.061130 1.410126 1.407942 2.234858 2.234922 22 H 3.021703 4.905453 3.898091 5.780818 3.957515 23 H 1.800455 4.380007 4.668554 4.791415 5.241399 21 22 23 21 O 0.000000 22 H 4.676134 0.000000 23 H 4.764710 2.593512 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 -2.460708 -0.923200 -0.579814 2 6 0 -1.554628 -1.405122 0.324811 3 6 0 -1.613323 1.286524 -0.148741 4 6 0 -2.416735 0.474594 -0.886431 5 1 0 -3.186010 -1.580098 -1.077437 6 1 0 -3.111417 0.906246 -1.620227 7 6 0 0.517790 -0.763728 -1.040160 8 1 0 0.324562 -1.370324 -1.933737 9 6 0 0.531265 0.609102 -1.160947 10 1 0 0.352442 1.160144 -2.091755 11 1 0 -1.596052 2.366467 -0.369181 12 1 0 -1.560251 -2.488718 0.541459 13 6 0 -1.249035 0.924470 1.242400 14 1 0 -0.182917 1.297965 1.426228 15 6 0 -1.193179 -0.558834 1.501977 16 1 0 -0.155286 -0.835163 1.840377 17 6 0 1.687602 -1.109998 -0.175603 18 6 0 1.500651 1.155766 -0.177693 19 8 0 2.197080 -2.148835 0.203750 20 8 0 1.789554 2.258650 0.249924 21 8 0 2.300412 0.082922 0.260129 22 1 0 -1.796416 1.702010 1.828816 23 1 0 -1.883214 -0.837881 2.346239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240853 0.7532414 0.5989865 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 459.7518489095 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001456 -0.007111 0.000131 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.186599159792E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9996 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 -0.015588090 0.001388426 -0.001670288 2 6 0.037924926 0.003170471 0.021127436 3 6 0.025961090 -0.004810265 0.002421516 4 6 0.007874494 -0.004074542 0.008975524 5 1 -0.004537614 -0.000020835 -0.008031560 6 1 -0.005108516 0.003580710 -0.009363364 7 6 -0.029606040 -0.019958478 -0.033149667 8 1 0.014840420 0.012771487 0.013235719 9 6 -0.002420694 0.008172446 -0.010150948 10 1 0.016170700 -0.003989294 0.010281299 11 1 -0.007548653 -0.000685399 -0.004060188 12 1 -0.010026147 -0.000516838 -0.005842396 13 6 -0.041799865 -0.021125834 -0.021947624 14 1 0.002429884 0.001020175 0.000481293 15 6 -0.004741318 0.000986057 0.001162662 16 1 -0.000003605 -0.000540210 0.000958977 17 6 0.010721072 0.007801330 0.015834136 18 6 -0.006651830 -0.002996941 -0.003427265 19 8 -0.001822448 0.000697108 -0.001822761 20 8 -0.000236949 -0.002267822 0.000731990 21 8 0.000164701 0.002247658 0.008234516 22 1 0.012687622 0.018830825 0.017234983 23 1 0.001316858 0.000319764 -0.001213992 ------------------------------------------------------------------- Cartesian Forces: Max 0.041799865 RMS 0.012636396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018783841 RMS 0.005541826 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.36732 -0.00419 0.00035 0.00627 0.00722 Eigenvalues --- 0.00860 0.00934 0.01089 0.01471 0.01829 Eigenvalues --- 0.02141 0.02395 0.02546 0.02607 0.02750 Eigenvalues --- 0.03073 0.03261 0.03869 0.03990 0.04129 Eigenvalues --- 0.04578 0.04692 0.05127 0.05538 0.07359 Eigenvalues --- 0.07780 0.08472 0.08642 0.09642 0.10237 Eigenvalues --- 0.10358 0.10838 0.11449 0.12686 0.13391 Eigenvalues --- 0.16663 0.17232 0.19340 0.20271 0.24792 Eigenvalues --- 0.27790 0.28133 0.29659 0.31382 0.31449 Eigenvalues --- 0.31757 0.32360 0.32507 0.34488 0.35802 Eigenvalues --- 0.36267 0.36889 0.38849 0.39724 0.41283 Eigenvalues --- 0.42641 0.44183 0.48922 0.51238 0.67525 Eigenvalues --- 0.76470 1.18996 1.20173 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 A7 1 0.51387 0.29444 -0.26224 0.24641 -0.21697 D4 D46 D25 D45 D24 1 -0.21298 -0.20248 0.16814 -0.16414 0.16065 RFO step: Lambda0=1.990976143D-04 Lambda=-4.35859752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.11185018 RMS(Int)= 0.00500433 Iteration 2 RMS(Cart)= 0.00648564 RMS(Int)= 0.00105363 Iteration 3 RMS(Cart)= 0.00001663 RMS(Int)= 0.00105356 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58525 -0.00682 0.00000 -0.00213 -0.00222 2.58303 R2 2.70553 0.00372 0.00000 -0.00347 -0.00306 2.70247 R3 2.07458 0.00021 0.00000 0.00068 0.00068 2.07525 R4 4.84354 -0.00147 0.00000 -0.12858 -0.12858 4.71497 R5 2.08825 -0.00090 0.00000 -0.00134 -0.00134 2.08691 R6 2.82359 -0.00105 0.00000 -0.01233 -0.01264 2.81095 R7 2.56953 0.00302 0.00000 0.00472 0.00518 2.57471 R8 2.08313 0.00101 0.00000 -0.00020 -0.00020 2.08294 R9 2.80232 0.01043 0.00000 0.03030 0.03029 2.83261 R10 2.07643 0.00063 0.00000 0.00040 0.00040 2.07684 R11 2.07335 -0.00045 0.00000 -0.00435 -0.00435 2.06899 R12 2.60442 -0.00243 0.00000 -0.00042 -0.00044 2.60398 R13 2.82564 0.00196 0.00000 -0.00802 -0.00788 2.81776 R14 2.07184 -0.00209 0.00000 -0.00485 -0.00485 2.06699 R15 2.80632 0.00771 0.00000 0.00912 0.00905 2.81536 R16 2.16281 -0.00259 0.00000 -0.02678 -0.02678 2.13603 R17 2.84759 0.00340 0.00000 0.00430 0.00389 2.85148 R18 2.11115 0.00366 0.00000 -0.00187 -0.00187 2.10928 R19 2.12802 0.00009 0.00000 -0.00303 -0.00303 2.12499 R20 2.12692 -0.00018 0.00000 0.00176 0.00176 2.12869 R21 2.30101 0.00101 0.00000 0.00084 0.00084 2.30186 R22 2.66475 0.00166 0.00000 -0.00229 -0.00220 2.66255 R23 2.30103 0.00237 0.00000 0.00162 0.00162 2.30265 R24 2.66062 0.00385 0.00000 0.00392 0.00377 2.66440 A1 2.05465 0.00377 0.00000 0.00453 0.00332 2.05798 A2 2.12530 -0.00032 0.00000 0.00279 0.00338 2.12868 A3 2.10297 -0.00345 0.00000 -0.00757 -0.00701 2.09596 A4 1.66616 -0.00755 0.00000 -0.08806 -0.08957 1.57659 A5 2.06201 0.00242 0.00000 0.00685 0.00220 2.06421 A6 2.07333 0.00452 0.00000 0.02107 0.02205 2.09539 A7 1.93254 -0.00518 0.00000 -0.05562 -0.05732 1.87522 A8 1.65312 0.00247 0.00000 0.08902 0.09008 1.74320 A9 1.98468 -0.00046 0.00000 0.00852 0.00993 1.99460 A10 2.07802 -0.00002 0.00000 0.01029 0.01026 2.08828 A11 2.10401 0.00057 0.00000 0.01338 0.01240 2.11641 A12 2.00748 0.00304 0.00000 -0.00369 -0.00373 2.00375 A13 2.07709 -0.00036 0.00000 0.00318 0.00189 2.07898 A14 2.10266 -0.00346 0.00000 -0.00945 -0.00985 2.09281 A15 2.09588 0.00425 0.00000 0.01405 0.01375 2.10963 A16 1.72438 -0.00839 0.00000 -0.11568 -0.11498 1.60939 A17 1.87952 -0.00289 0.00000 -0.02043 -0.02120 1.85833 A18 1.84077 -0.00678 0.00000 0.04219 0.04291 1.88367 A19 2.07267 0.00542 0.00000 0.04388 0.04032 2.11298 A20 2.07220 0.00306 0.00000 0.01062 0.00950 2.08170 A21 1.84803 0.00555 0.00000 0.02446 0.02341 1.87144 A22 2.18152 0.00433 0.00000 0.01775 0.01795 2.19947 A23 1.89129 -0.00410 0.00000 -0.01395 -0.01455 1.87674 A24 2.07553 0.00234 0.00000 0.00769 0.00810 2.08363 A25 1.87531 0.00119 0.00000 0.01179 0.01151 1.88683 A26 1.99438 -0.00083 0.00000 0.00630 0.00464 1.99903 A27 1.77433 0.01779 0.00000 0.04187 0.04239 1.81673 A28 1.83282 0.00458 0.00000 0.02509 0.02509 1.85791 A29 1.71628 0.00546 0.00000 0.06886 0.06730 1.78358 A30 1.99638 0.00168 0.00000 -0.00622 -0.00864 1.98774 A31 1.89729 0.00063 0.00000 0.02416 0.02497 1.92226 A32 1.87783 -0.00178 0.00000 -0.01795 -0.01754 1.86029 A33 1.90443 0.00006 0.00000 0.00498 0.00580 1.91023 A34 1.92894 -0.00114 0.00000 -0.00613 -0.00590 1.92304 A35 1.85335 0.00049 0.00000 0.00203 0.00190 1.85525 A36 2.35329 0.00038 0.00000 0.00211 0.00216 2.35545 A37 1.89943 -0.00061 0.00000 -0.00690 -0.00706 1.89236 A38 2.03045 0.00022 0.00000 0.00470 0.00472 2.03517 A39 2.37577 -0.00162 0.00000 -0.00744 -0.00733 2.36844 A40 1.87149 0.00263 0.00000 0.01207 0.01143 1.88293 A41 2.03331 -0.00049 0.00000 -0.00247 -0.00239 2.03092 A42 1.87725 -0.00162 0.00000 0.00236 0.00202 1.87926 A43 3.76872 0.01696 0.00000 0.04816 0.04704 3.81575 A44 2.46463 -0.01878 0.00000 -0.13586 -0.13644 2.32820 D1 -1.06427 -0.00835 0.00000 -0.09463 -0.09422 -1.15850 D2 -3.10673 0.00183 0.00000 0.02646 0.02684 -3.07989 D3 0.65389 -0.00900 0.00000 -0.03824 -0.03864 0.61525 D4 2.05293 -0.00853 0.00000 -0.10652 -0.10599 1.94694 D5 0.01047 0.00165 0.00000 0.01457 0.01507 0.02555 D6 -2.51210 -0.00918 0.00000 -0.05013 -0.05040 -2.56250 D7 -0.15123 0.00184 0.00000 0.05103 0.05150 -0.09973 D8 3.12207 -0.00219 0.00000 -0.01752 -0.01680 3.10527 D9 3.01443 0.00197 0.00000 0.06261 0.06288 3.07731 D10 0.00454 -0.00205 0.00000 -0.00594 -0.00541 -0.00087 D11 -1.06689 0.00087 0.00000 0.02974 0.02521 -1.04169 D12 1.09868 0.00169 0.00000 0.01419 0.01270 1.11138 D13 3.06613 0.00361 0.00000 0.05259 0.04976 3.11589 D14 1.07771 -0.00213 0.00000 -0.02759 -0.02698 1.05073 D15 -3.03991 -0.00130 0.00000 -0.04314 -0.03948 -3.07939 D16 -1.07246 0.00062 0.00000 -0.00475 -0.00242 -1.07488 D17 3.12952 -0.00298 0.00000 0.00752 0.00668 3.13620 D18 -0.98810 -0.00215 0.00000 -0.00803 -0.00582 -0.99392 D19 0.97935 -0.00024 0.00000 0.03036 0.03124 1.01059 D20 -0.54135 0.00779 0.00000 -0.04079 -0.04085 -0.58220 D21 -2.67439 0.00609 0.00000 -0.06108 -0.06129 -2.73568 D22 1.60878 0.00612 0.00000 -0.06634 -0.06673 1.54206 D23 1.18444 0.00125 0.00000 -0.08813 -0.08807 1.09637 D24 -0.94860 -0.00045 0.00000 -0.10842 -0.10851 -1.05711 D25 -2.94862 -0.00042 0.00000 -0.11368 -0.11395 -3.06256 D26 -3.08998 -0.00346 0.00000 -0.10193 -0.10102 3.09218 D27 1.06016 -0.00516 0.00000 -0.12222 -0.12145 0.93871 D28 -0.93985 -0.00513 0.00000 -0.12748 -0.12689 -1.06675 D29 -3.11765 -0.00056 0.00000 -0.01618 -0.01654 -3.13419 D30 -0.10724 0.00285 0.00000 0.05028 0.05060 -0.05664 D31 -0.44981 0.00877 0.00000 0.03026 0.03051 -0.41930 D32 2.56060 0.01218 0.00000 0.09672 0.09765 2.65826 D33 2.54575 -0.00445 0.00000 -0.06616 -0.06690 2.47885 D34 0.51985 -0.01041 0.00000 -0.10850 -0.10878 0.41107 D35 -1.94478 0.00837 0.00000 0.02736 0.02766 -1.91713 D36 -1.05153 0.00377 0.00000 -0.01812 -0.01863 -1.07016 D37 -3.07743 -0.00219 0.00000 -0.06046 -0.06051 -3.13794 D38 0.74112 0.01659 0.00000 0.07540 0.07593 0.81705 D39 -1.92646 0.00674 0.00000 0.14273 0.14336 -1.78310 D40 1.76173 0.00167 0.00000 0.12070 0.12076 1.88249 D41 0.01063 -0.00295 0.00000 0.00586 0.00413 0.01476 D42 -2.58437 -0.00802 0.00000 -0.01617 -0.01846 -2.60283 D43 2.39418 0.01316 0.00000 0.09239 0.09312 2.48730 D44 -0.20082 0.00809 0.00000 0.07036 0.07053 -0.13029 D45 1.22892 -0.00150 0.00000 -0.04104 -0.04135 1.18758 D46 -1.92039 -0.00223 0.00000 -0.05554 -0.05649 -1.97688 D47 -0.68102 0.01202 0.00000 0.06858 0.06796 -0.61307 D48 2.45285 0.01129 0.00000 0.05408 0.05282 2.50567 D49 -3.06481 -0.00531 0.00000 -0.03518 -0.03497 -3.09978 D50 0.06906 -0.00604 0.00000 -0.04968 -0.05011 0.01895 D51 -2.95718 0.00138 0.00000 -0.03380 -0.03348 -2.99066 D52 0.26842 -0.00718 0.00000 -0.06857 -0.06840 0.20002 D53 0.69248 -0.00422 0.00000 -0.05851 -0.05855 0.63392 D54 -2.36511 -0.01278 0.00000 -0.09328 -0.09347 -2.45858 D55 -0.03078 0.00107 0.00000 0.10481 0.10433 0.07355 D56 2.09836 0.00309 0.00000 0.13561 0.13518 2.23354 D57 -2.15309 0.00307 0.00000 0.13750 0.13750 -2.01559 D58 -2.08120 -0.00290 0.00000 0.07078 0.07070 -2.01050 D59 0.04794 -0.00088 0.00000 0.10158 0.10155 0.14949 D60 2.07968 -0.00090 0.00000 0.10347 0.10387 2.18355 D61 0.09840 0.00207 0.00000 0.00908 0.00868 0.10708 D62 -3.04930 0.00149 0.00000 -0.00240 -0.00330 -3.05261 D63 -0.21821 0.00263 0.00000 0.03183 0.03249 -0.18572 D64 2.98841 -0.00390 0.00000 0.00536 0.00572 2.99413 Item Value Threshold Converged? Maximum Force 0.018784 0.000450 NO RMS Force 0.005542 0.000300 NO Maximum Displacement 0.404530 0.001800 NO RMS Displacement 0.112855 0.001200 NO Predicted change in Energy=-2.230656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353893 1.015259 -0.418233 2 6 0 1.420631 1.461724 0.475108 3 6 0 1.669467 -1.235738 0.093879 4 6 0 2.433624 -0.392731 -0.655620 5 1 0 3.006405 1.704554 -0.970584 6 1 0 3.148575 -0.784587 -1.392591 7 6 0 -0.412120 0.724433 -1.048939 8 1 0 -0.062414 1.377926 -1.854780 9 6 0 -0.309151 -0.645994 -1.149527 10 1 0 0.120405 -1.198805 -1.989940 11 1 0 1.729233 -2.323031 -0.076895 12 1 0 1.313406 2.551417 0.618808 13 6 0 1.177630 -0.838715 1.453044 14 1 0 0.128854 -1.241190 1.578529 15 6 0 1.093495 0.650908 1.678514 16 1 0 0.067787 0.915066 2.056184 17 6 0 -1.711783 1.021774 -0.381233 18 6 0 -1.445159 -1.238354 -0.389146 19 8 0 -2.312857 2.038013 -0.081712 20 8 0 -1.769583 -2.359264 -0.038327 21 8 0 -2.345115 -0.199204 -0.075818 22 1 0 1.762473 -1.482633 2.152467 23 1 0 1.816931 0.963615 2.483343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366883 0.000000 3 C 2.407838 2.735609 0.000000 4 C 1.430086 2.396603 1.362478 0.000000 5 H 1.098177 2.159554 3.400854 2.196790 0.000000 6 H 2.195527 3.394113 2.144969 1.099014 2.528661 7 C 2.851875 2.495053 3.079173 3.082372 3.557117 8 H 2.834384 2.763119 3.691602 3.286856 3.210317 9 C 3.222787 3.173966 2.410142 2.798375 4.068170 10 H 3.515794 3.852981 2.596778 2.789471 4.218717 11 H 3.413340 3.837227 1.102244 2.134747 4.318714 12 H 2.125524 1.104346 3.839906 3.398098 2.471759 13 C 2.884873 2.511459 1.498953 2.494571 3.960633 14 H 3.745587 3.192486 2.139556 3.320131 4.843107 15 C 2.473400 1.487490 2.530266 2.886748 3.433237 16 H 3.370320 2.151469 3.322947 3.829021 4.291863 17 C 4.065850 3.277025 4.093281 4.388681 4.803626 18 C 4.417285 4.031142 3.151858 3.978824 5.367978 19 O 4.789345 3.818520 5.158215 5.363485 5.403317 20 O 5.341796 5.004101 3.620339 4.681373 6.339856 21 O 4.865475 4.152474 4.149707 4.817673 5.750101 22 H 3.632869 3.405822 2.075425 3.086046 4.632384 23 H 2.951295 2.106697 3.250914 3.474633 3.727392 6 7 8 9 10 6 H 0.000000 7 C 3.882497 0.000000 8 H 3.898786 1.094864 0.000000 9 C 3.469029 1.377967 2.157433 0.000000 10 H 3.114195 2.206335 2.586742 1.093806 0.000000 11 H 2.472326 3.849324 4.479727 2.849211 2.740794 12 H 4.306100 3.016071 3.064082 3.997892 4.721545 13 C 3.461964 3.351216 4.170480 3.003504 3.619603 14 H 4.260840 3.325644 4.322495 2.826375 3.568730 15 C 3.964302 3.116293 3.787988 3.412798 4.222073 16 H 4.926878 3.147767 3.940410 3.585467 4.565341 17 C 5.282885 1.491096 2.240224 2.310650 3.297852 18 C 4.723896 2.314093 3.302270 1.489826 2.239441 19 O 6.285914 2.504760 2.940064 3.515531 4.476504 20 O 5.338719 3.517560 4.492273 2.510561 2.954236 21 O 5.679542 2.352986 3.295872 2.344701 3.277477 22 H 3.869881 4.455221 5.250813 3.986823 4.465028 23 H 4.455598 4.183646 4.745830 4.506531 5.250193 11 12 13 14 15 11 H 0.000000 12 H 4.941373 0.000000 13 C 2.201857 3.493907 0.000000 14 H 2.544017 4.087554 1.130338 0.000000 15 C 3.511401 2.187070 1.508938 2.126162 0.000000 16 H 4.218495 2.509036 2.161314 2.209372 1.124495 17 C 4.808424 3.534354 3.895472 3.514203 3.499956 18 C 3.369093 4.794582 3.229921 2.519775 3.780118 19 O 5.946194 3.728820 4.776457 4.412655 4.077462 20 O 3.499216 5.835361 3.636251 2.732832 4.495097 21 O 4.594666 4.629600 3.893087 3.153271 3.952773 22 H 2.382735 4.339048 1.116183 1.748260 2.285642 23 H 4.167080 2.500229 2.172238 2.920524 1.126453 16 17 18 19 20 16 H 0.000000 17 C 3.019812 0.000000 18 C 3.592473 2.275814 0.000000 19 O 3.391029 1.218090 3.403233 0.000000 20 O 4.299319 3.398874 1.218509 4.430922 0.000000 21 O 3.407217 1.408963 1.409939 2.237457 2.235733 22 H 2.937719 4.976158 4.099801 5.830508 4.247762 23 H 1.801201 4.545438 4.872483 4.978855 5.501221 21 22 23 21 O 0.000000 22 H 4.846104 0.000000 23 H 5.022358 2.469125 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 -2.338867 -0.889009 -0.726060 2 6 0 -1.557244 -1.388893 0.277708 3 6 0 -1.608193 1.319433 -0.104300 4 6 0 -2.310746 0.522042 -0.956905 5 1 0 -2.948720 -1.539700 -1.366897 6 1 0 -2.899898 0.954927 -1.777479 7 6 0 0.497842 -0.747659 -0.983533 8 1 0 0.223132 -1.378284 -1.835340 9 6 0 0.482862 0.626686 -1.082244 10 1 0 0.198507 1.205038 -1.966021 11 1 0 -1.586349 2.408948 -0.269895 12 1 0 -1.528666 -2.483307 0.422696 13 6 0 -1.322402 0.891446 1.303539 14 1 0 -0.279322 1.235553 1.570444 15 6 0 -1.348977 -0.601315 1.522285 16 1 0 -0.397888 -0.922447 2.029033 17 6 0 1.679959 -1.117897 -0.153538 18 6 0 1.538552 1.153440 -0.172502 19 8 0 2.180680 -2.166498 0.211781 20 8 0 1.873508 2.253727 0.229915 21 8 0 2.332040 0.065576 0.245656 22 1 0 -1.959123 1.563964 1.926572 23 1 0 -2.188209 -0.876773 2.221362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2114480 0.7504488 0.5988535 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 459.1993198059 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.009186 0.011459 0.003814 Ang= -1.74 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) = -0.375583778192E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 -0.011687786 -0.000504191 0.001129305 2 6 0.032084804 0.009567711 0.011860647 3 6 0.021648453 0.000246281 0.012264469 4 6 0.005305537 -0.005186546 0.009268004 5 1 -0.004875095 -0.000156323 -0.006075006 6 1 -0.004803051 0.001918615 -0.006147039 7 6 -0.017341981 -0.013484326 -0.030530785 8 1 0.011215032 0.009504636 0.012442075 9 6 -0.010789996 0.008221554 -0.009738064 10 1 0.011319086 -0.003182183 0.009185833 11 1 -0.006852647 0.000043257 -0.002996621 12 1 -0.008751092 -0.000562994 -0.003747588 13 6 -0.023347133 -0.015647259 -0.023250545 14 1 -0.001829615 -0.001914655 -0.000948865 15 6 -0.004657630 -0.001345357 -0.000275272 16 1 0.000258917 0.000054355 -0.000124930 17 6 0.007001557 0.003902353 0.011527238 18 6 -0.001931189 -0.002846543 0.000942829 19 8 -0.001139569 0.000058657 -0.001165265 20 8 0.000210294 -0.000048028 -0.000420861 21 8 0.000090505 -0.000224871 0.007076845 22 1 0.008392666 0.011672114 0.009848007 23 1 0.000479936 -0.000086258 -0.000124412 ------------------------------------------------------------------- Cartesian Forces: Max 0.032084804 RMS 0.009815657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012467701 RMS 0.003964335 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36225 -0.00508 0.00195 0.00642 0.00697 Eigenvalues --- 0.00859 0.01066 0.01110 0.01637 0.02073 Eigenvalues --- 0.02208 0.02423 0.02526 0.02672 0.02928 Eigenvalues --- 0.03078 0.03446 0.03887 0.03959 0.04092 Eigenvalues --- 0.04574 0.04971 0.05040 0.05479 0.07287 Eigenvalues --- 0.07898 0.08466 0.08631 0.09612 0.10183 Eigenvalues --- 0.10262 0.10948 0.11462 0.12668 0.13344 Eigenvalues --- 0.16573 0.17139 0.19302 0.20202 0.24794 Eigenvalues --- 0.27854 0.28162 0.29668 0.31384 0.31451 Eigenvalues --- 0.31751 0.32355 0.32499 0.34503 0.35762 Eigenvalues --- 0.36244 0.36858 0.38769 0.39841 0.41269 Eigenvalues --- 0.42574 0.44113 0.48830 0.51218 0.67509 Eigenvalues --- 0.76355 1.18996 1.20172 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 D4 1 0.50993 0.29334 -0.27133 0.24156 -0.22274 A7 D46 D45 D25 D24 1 -0.22095 -0.20297 -0.16610 0.16038 0.15339 RFO step: Lambda0=5.423340065D-04 Lambda=-2.75761699D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.07520949 RMS(Int)= 0.00489432 Iteration 2 RMS(Cart)= 0.01123803 RMS(Int)= 0.00045099 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00045097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58303 -0.00562 0.00000 -0.00358 -0.00360 2.57943 R2 2.70247 0.00392 0.00000 -0.00542 -0.00516 2.69731 R3 2.07525 0.00006 0.00000 0.00074 0.00074 2.07600 R4 4.71497 0.00086 0.00000 -0.25056 -0.25056 4.46441 R5 2.08691 -0.00019 0.00000 -0.00245 -0.00245 2.08446 R6 2.81095 0.00056 0.00000 0.00590 0.00584 2.81679 R7 2.57471 -0.00142 0.00000 0.00406 0.00432 2.57903 R8 2.08294 0.00005 0.00000 0.00052 0.00052 2.08346 R9 2.83261 -0.00487 0.00000 -0.01882 -0.01894 2.81367 R10 2.07684 0.00031 0.00000 0.00056 0.00056 2.07739 R11 2.06899 0.00010 0.00000 -0.00534 -0.00534 2.06366 R12 2.60398 -0.00353 0.00000 0.00312 0.00333 2.60731 R13 2.81776 0.00192 0.00000 0.00693 0.00702 2.82479 R14 2.06699 -0.00100 0.00000 -0.00495 -0.00495 2.06204 R15 2.81536 0.00398 0.00000 -0.00381 -0.00375 2.81162 R16 2.13603 0.00227 0.00000 -0.00267 -0.00267 2.13336 R17 2.85148 0.00497 0.00000 0.00602 0.00573 2.85721 R18 2.10928 0.00383 0.00000 0.00944 0.00944 2.11872 R19 2.12499 -0.00027 0.00000 -0.00097 -0.00097 2.12402 R20 2.12869 0.00020 0.00000 -0.00001 -0.00001 2.12868 R21 2.30186 0.00032 0.00000 0.00095 0.00095 2.30281 R22 2.66255 0.00201 0.00000 -0.00119 -0.00134 2.66121 R23 2.30265 -0.00013 0.00000 0.00096 0.00096 2.30361 R24 2.66440 0.00116 0.00000 -0.00125 -0.00147 2.66293 A1 2.05798 0.00229 0.00000 0.00247 0.00213 2.06011 A2 2.12868 -0.00032 0.00000 0.00134 0.00149 2.13017 A3 2.09596 -0.00195 0.00000 -0.00424 -0.00412 2.09184 A4 1.57659 -0.00005 0.00000 -0.00343 -0.00335 1.57324 A5 2.06421 0.00170 0.00000 0.02699 0.02672 2.09092 A6 2.09539 0.00047 0.00000 0.00037 -0.00023 2.09515 A7 1.87522 -0.00507 0.00000 -0.05460 -0.05445 1.82077 A8 1.74320 -0.00327 0.00000 0.00870 0.00880 1.75199 A9 1.99460 0.00221 0.00000 -0.00113 -0.00160 1.99301 A10 2.08828 0.00014 0.00000 0.00573 0.00509 2.09338 A11 2.11641 0.00179 0.00000 0.01419 0.01321 2.12962 A12 2.00375 0.00087 0.00000 0.00445 0.00400 2.00774 A13 2.07898 0.00070 0.00000 0.00696 0.00631 2.08529 A14 2.09281 -0.00221 0.00000 -0.00629 -0.00689 2.08592 A15 2.10963 0.00171 0.00000 0.00295 0.00235 2.11198 A16 1.60939 -0.00560 0.00000 -0.01820 -0.01863 1.59076 A17 1.85833 0.00085 0.00000 0.02356 0.02239 1.88072 A18 1.88367 -0.00772 0.00000 -0.08492 -0.08486 1.79881 A19 2.11298 0.00429 0.00000 0.04893 0.04848 2.16146 A20 2.08170 0.00289 0.00000 0.01344 0.01058 2.09228 A21 1.87144 0.00140 0.00000 -0.00748 -0.00773 1.86371 A22 2.19947 0.00229 0.00000 0.01316 0.01206 2.21153 A23 1.87674 -0.00054 0.00000 0.00618 0.00591 1.88265 A24 2.08363 0.00145 0.00000 0.01389 0.01300 2.09663 A25 1.88683 -0.00020 0.00000 0.00670 0.00682 1.89365 A26 1.99903 0.00003 0.00000 -0.00392 -0.00476 1.99427 A27 1.81673 0.00960 0.00000 0.03170 0.03196 1.84869 A28 1.85791 0.00421 0.00000 0.02243 0.02237 1.88028 A29 1.78358 0.00293 0.00000 0.02910 0.02832 1.81190 A30 1.98774 0.00141 0.00000 0.00509 0.00412 1.99186 A31 1.92226 -0.00155 0.00000 -0.00425 -0.00404 1.91822 A32 1.86029 0.00055 0.00000 0.00133 0.00168 1.86197 A33 1.91023 0.00132 0.00000 0.00294 0.00339 1.91362 A34 1.92304 -0.00215 0.00000 -0.00825 -0.00812 1.91492 A35 1.85525 0.00030 0.00000 0.00286 0.00275 1.85799 A36 2.35545 0.00018 0.00000 -0.00067 -0.00080 2.35465 A37 1.89236 0.00044 0.00000 0.00601 0.00611 1.89848 A38 2.03517 -0.00061 0.00000 -0.00499 -0.00512 2.03005 A39 2.36844 -0.00099 0.00000 -0.00246 -0.00265 2.36580 A40 1.88293 0.00117 0.00000 0.00480 0.00476 1.88769 A41 2.03092 0.00002 0.00000 -0.00111 -0.00130 2.02962 A42 1.87926 -0.00183 0.00000 -0.00220 -0.00238 1.87689 A43 3.81575 0.00964 0.00000 0.02778 0.02720 3.84296 A44 2.32820 -0.01247 0.00000 -0.07901 -0.07910 2.24909 D1 -1.15850 -0.00526 0.00000 -0.05621 -0.05629 -1.21479 D2 -3.07989 0.00028 0.00000 0.00325 0.00375 -3.07614 D3 0.61525 -0.00903 0.00000 -0.04809 -0.04808 0.56716 D4 1.94694 -0.00502 0.00000 -0.06996 -0.06998 1.87696 D5 0.02555 0.00051 0.00000 -0.01049 -0.00994 0.01561 D6 -2.56250 -0.00879 0.00000 -0.06183 -0.06178 -2.62427 D7 -0.09973 0.00228 0.00000 0.04885 0.04918 -0.05055 D8 3.10527 -0.00146 0.00000 -0.01581 -0.01534 3.08993 D9 3.07731 0.00202 0.00000 0.06221 0.06244 3.13975 D10 -0.00087 -0.00173 0.00000 -0.00245 -0.00207 -0.00295 D11 -1.04169 -0.00178 0.00000 -0.04745 -0.04712 -1.08881 D12 1.11138 0.00089 0.00000 0.00369 0.00325 1.11463 D13 3.11589 -0.00074 0.00000 -0.03371 -0.03464 3.08124 D14 1.05073 -0.00094 0.00000 -0.03019 -0.02942 1.02131 D15 -3.07939 0.00174 0.00000 0.02095 0.02096 -3.05843 D16 -1.07488 0.00011 0.00000 -0.01646 -0.01694 -1.09182 D17 3.13620 -0.00189 0.00000 -0.04808 -0.04716 3.08905 D18 -0.99392 0.00078 0.00000 0.00306 0.00322 -0.99070 D19 1.01059 -0.00085 0.00000 -0.03434 -0.03468 0.97591 D20 -0.58220 0.00585 0.00000 -0.02448 -0.02436 -0.60656 D21 -2.73568 0.00429 0.00000 -0.02878 -0.02871 -2.76439 D22 1.54206 0.00441 0.00000 -0.03075 -0.03083 1.51122 D23 1.09637 0.00394 0.00000 -0.02321 -0.02308 1.07328 D24 -1.05711 0.00238 0.00000 -0.02751 -0.02744 -1.08455 D25 -3.06256 0.00250 0.00000 -0.02948 -0.02956 -3.09212 D26 3.09218 -0.00297 0.00000 -0.08233 -0.08197 3.01021 D27 0.93871 -0.00454 0.00000 -0.08663 -0.08632 0.85239 D28 -1.06675 -0.00442 0.00000 -0.08860 -0.08844 -1.15519 D29 -3.13419 -0.00211 0.00000 -0.05471 -0.05462 3.09438 D30 -0.05664 0.00152 0.00000 0.01025 0.01055 -0.04609 D31 -0.41930 0.00567 0.00000 0.01247 0.01280 -0.40649 D32 2.65826 0.00931 0.00000 0.07743 0.07797 2.73622 D33 2.47885 -0.00345 0.00000 -0.05200 -0.05227 2.42659 D34 0.41107 -0.00863 0.00000 -0.08255 -0.08244 0.32863 D35 -1.91713 0.00383 0.00000 -0.00354 -0.00333 -1.92046 D36 -1.07016 0.00380 0.00000 0.01229 0.01220 -1.05796 D37 -3.13794 -0.00138 0.00000 -0.01826 -0.01797 3.12727 D38 0.81705 0.01108 0.00000 0.06075 0.06113 0.87818 D39 -1.78310 0.00284 0.00000 0.00626 0.00600 -1.77710 D40 1.88249 -0.00369 0.00000 -0.06234 -0.06295 1.81954 D41 0.01476 -0.00166 0.00000 0.02138 0.02127 0.03603 D42 -2.60283 -0.00819 0.00000 -0.04722 -0.04769 -2.65052 D43 2.48730 0.01063 0.00000 0.09602 0.09628 2.58359 D44 -0.13029 0.00410 0.00000 0.02742 0.02733 -0.10296 D45 1.18758 -0.00165 0.00000 -0.01407 -0.01468 1.17290 D46 -1.97688 -0.00107 0.00000 0.00654 0.00573 -1.97115 D47 -0.61307 0.00896 0.00000 0.05751 0.05756 -0.55551 D48 2.50567 0.00954 0.00000 0.07813 0.07797 2.58363 D49 -3.09978 -0.00372 0.00000 -0.03183 -0.03147 -3.13125 D50 0.01895 -0.00315 0.00000 -0.01121 -0.01105 0.00790 D51 -2.99066 0.00197 0.00000 -0.00026 -0.00019 -2.99085 D52 0.20002 -0.00350 0.00000 -0.03426 -0.03438 0.16564 D53 0.63392 -0.00439 0.00000 -0.06343 -0.06362 0.57031 D54 -2.45858 -0.00987 0.00000 -0.09743 -0.09781 -2.55639 D55 0.07355 0.00264 0.00000 0.08228 0.08225 0.15580 D56 2.23354 0.00263 0.00000 0.08264 0.08256 2.31610 D57 -2.01559 0.00252 0.00000 0.08307 0.08317 -1.93242 D58 -2.01050 -0.00003 0.00000 0.06075 0.06090 -1.94961 D59 0.14949 -0.00004 0.00000 0.06111 0.06121 0.21070 D60 2.18355 -0.00015 0.00000 0.06154 0.06182 2.24536 D61 0.10708 0.00088 0.00000 -0.01127 -0.01134 0.09573 D62 -3.05261 0.00134 0.00000 0.00507 0.00482 -3.04779 D63 -0.18572 0.00165 0.00000 0.02773 0.02778 -0.15794 D64 2.99413 -0.00257 0.00000 0.00132 0.00117 2.99529 Item Value Threshold Converged? Maximum Force 0.012468 0.000450 NO RMS Force 0.003964 0.000300 NO Maximum Displacement 0.314780 0.001800 NO RMS Displacement 0.083635 0.001200 NO Predicted change in Energy=-1.230913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305086 1.002869 -0.455310 2 6 0 1.358013 1.446864 0.421662 3 6 0 1.675002 -1.257277 0.103135 4 6 0 2.442214 -0.406078 -0.638101 5 1 0 2.920799 1.693612 -1.047447 6 1 0 3.163206 -0.789037 -1.374302 7 6 0 -0.347093 0.738594 -1.052175 8 1 0 -0.002592 1.434438 -1.820076 9 6 0 -0.262373 -0.633890 -1.165133 10 1 0 0.174219 -1.194518 -1.993244 11 1 0 1.742312 -2.345094 -0.063200 12 1 0 1.184551 2.529818 0.539314 13 6 0 1.087986 -0.854987 1.410990 14 1 0 0.035078 -1.257930 1.470114 15 6 0 1.021946 0.639739 1.628908 16 1 0 0.001358 0.921866 2.005926 17 6 0 -1.597790 1.032399 -0.288041 18 6 0 -1.364381 -1.227055 -0.360514 19 8 0 -2.159818 2.047309 0.084862 20 8 0 -1.676101 -2.351307 -0.007109 21 8 0 -2.222526 -0.185175 0.044216 22 1 0 1.642689 -1.440087 2.190095 23 1 0 1.752841 0.939370 2.431962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364976 0.000000 3 C 2.411871 2.741226 0.000000 4 C 1.427356 2.394156 1.364766 0.000000 5 H 1.098570 2.159043 3.403468 2.192100 0.000000 6 H 2.189028 3.388726 2.148679 1.099309 2.515779 7 C 2.731326 2.362462 3.067101 3.043347 3.404585 8 H 2.715550 2.622363 3.709230 3.280493 3.034854 9 C 3.126447 3.077841 2.398028 2.764860 3.945085 10 H 3.425542 3.769620 2.578971 2.757145 4.096282 11 H 3.417501 3.842098 1.102517 2.140130 4.320731 12 H 2.139264 1.103050 3.843550 3.404042 2.496319 13 C 2.901041 2.519961 1.488929 2.496844 3.987289 14 H 3.737834 3.188310 2.134943 3.311272 4.834987 15 C 2.474323 1.490582 2.520542 2.872320 3.446617 16 H 3.372152 2.150821 3.342209 3.835635 4.294394 17 C 3.906570 3.067936 4.013328 4.302719 4.629422 18 C 4.294943 3.895263 3.074692 3.904001 5.231151 19 O 4.617143 3.584565 5.062259 5.265024 5.217269 20 O 5.225058 4.880143 3.526889 4.598107 6.210891 21 O 4.707466 3.953008 4.042721 4.719549 5.583489 22 H 3.661280 3.397482 2.095200 3.115623 4.683515 23 H 2.940297 2.110627 3.202304 3.422098 3.746905 6 7 8 9 10 6 H 0.000000 7 C 3.841825 0.000000 8 H 3.894205 1.092040 0.000000 9 C 3.435464 1.379728 2.185043 0.000000 10 H 3.079212 2.212307 2.640579 1.091185 0.000000 11 H 2.481782 3.853935 4.518425 2.856788 2.740038 12 H 4.311821 2.843810 2.859351 3.873987 4.615766 13 C 3.474010 3.265905 4.107386 2.916979 3.541054 14 H 4.253910 3.239461 4.251543 2.724414 3.466732 15 C 3.955460 3.012017 3.684659 3.328403 4.147665 16 H 4.934614 3.083341 3.860186 3.541969 4.527949 17 C 5.211975 1.494813 2.247982 2.308495 3.317664 18 C 4.660330 2.318847 3.326911 1.487844 2.243693 19 O 6.205530 2.508298 2.942452 3.514486 4.502854 20 O 5.265815 3.522204 4.518777 2.507822 2.950692 21 O 5.602049 2.360651 3.320668 2.346501 3.303695 22 H 3.929474 4.383857 5.201088 3.941671 4.440386 23 H 4.411821 4.072990 4.626712 4.413086 5.160230 11 12 13 14 15 11 H 0.000000 12 H 4.943570 0.000000 13 C 2.195859 3.496577 0.000000 14 H 2.539217 4.066290 1.128926 0.000000 15 C 3.505907 2.187705 1.511970 2.144824 0.000000 16 H 4.240900 2.477177 2.166083 2.244938 1.123984 17 C 4.755449 3.266222 3.696259 3.317074 3.269846 18 C 3.315109 4.628266 3.048076 2.304482 3.624538 19 O 5.877223 3.409421 4.553039 4.202511 3.806436 20 O 3.418880 5.683951 3.448211 2.511135 4.347685 21 O 4.516273 4.384573 3.643653 2.877632 3.703826 22 H 2.430288 4.323785 1.121179 1.770866 2.241858 23 H 4.124760 2.536650 2.168901 2.950252 1.126446 16 17 18 19 20 16 H 0.000000 17 C 2.798531 0.000000 18 C 3.476082 2.272634 0.000000 19 O 3.102868 1.218595 3.398903 0.000000 20 O 4.192832 3.396251 1.219019 4.426089 0.000000 21 O 3.165360 1.408253 1.409160 2.233735 2.234578 22 H 2.882137 4.770226 3.948856 5.572522 4.083185 23 H 1.802639 4.316689 4.712578 4.695243 5.341841 21 22 23 21 O 0.000000 22 H 4.595594 0.000000 23 H 4.771736 2.394253 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 -2.279946 -0.884787 -0.682418 2 6 0 -1.433804 -1.393170 0.260317 3 6 0 -1.593863 1.329376 -0.016163 4 6 0 -2.333998 0.532718 -0.840858 5 1 0 -2.874524 -1.531805 -1.341735 6 1 0 -2.970133 0.966064 -1.625730 7 6 0 0.423231 -0.739209 -1.045432 8 1 0 0.113416 -1.401022 -1.856954 9 6 0 0.413609 0.637843 -1.130781 10 1 0 0.076810 1.236498 -1.978639 11 1 0 -1.595053 2.422426 -0.160328 12 1 0 -1.322563 -2.485582 0.365114 13 6 0 -1.141084 0.871392 1.326280 14 1 0 -0.079256 1.220600 1.484541 15 6 0 -1.164857 -0.628998 1.511534 16 1 0 -0.194939 -0.968926 1.966558 17 6 0 1.588339 -1.110232 -0.185588 18 6 0 1.469263 1.159004 -0.221019 19 8 0 2.067565 -2.159192 0.208113 20 8 0 1.802350 2.258887 0.185573 21 8 0 2.239167 0.067846 0.228818 22 1 0 -1.732342 1.466730 2.069940 23 1 0 -1.975404 -0.908934 2.241966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128510 0.8074060 0.6336233 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 464.1717851741 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.004472 -0.016891 -0.001606 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.477276474076E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.004451585 -0.001690628 0.000146796 2 6 0.023037295 0.009030532 0.016116454 3 6 0.019324253 -0.000033272 0.005930648 4 6 0.003266071 -0.005370007 0.006409142 5 1 -0.003985825 -0.000405112 -0.004785000 6 1 -0.003425915 0.000999096 -0.004235468 7 6 -0.021387487 -0.011560348 -0.022162345 8 1 0.008760806 0.006153682 0.008436166 9 6 -0.008158043 0.006841352 -0.010290790 10 1 0.008890120 -0.002746832 0.006305721 11 1 -0.004963571 0.000139455 -0.002690158 12 1 -0.006210707 -0.000448321 -0.003987594 13 6 -0.013813305 -0.009297840 -0.011856904 14 1 0.000257108 -0.001498908 0.002073781 15 6 -0.004380945 0.000003756 -0.000706458 16 1 -0.000218287 -0.000177922 -0.000205540 17 6 0.006357987 0.004189430 0.008679763 18 6 -0.002158413 -0.002409134 -0.000576994 19 8 -0.000909007 0.000587531 -0.001489713 20 8 -0.001015095 -0.000974221 -0.001415590 21 8 0.000779220 0.000242612 0.005327738 22 1 0.004175636 0.008184142 0.005159469 23 1 0.000229690 0.000240956 -0.000183124 ------------------------------------------------------------------- Cartesian Forces: Max 0.023037295 RMS 0.007508144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010804401 RMS 0.003350943 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.35023 -0.00212 0.00345 0.00636 0.00770 Eigenvalues --- 0.00860 0.01066 0.01103 0.01729 0.02104 Eigenvalues --- 0.02159 0.02461 0.02534 0.02671 0.02887 Eigenvalues --- 0.02954 0.03526 0.03903 0.04057 0.04248 Eigenvalues --- 0.04573 0.04891 0.05245 0.05637 0.07230 Eigenvalues --- 0.07809 0.08378 0.08625 0.09673 0.10023 Eigenvalues --- 0.10265 0.10965 0.11941 0.12621 0.13286 Eigenvalues --- 0.16486 0.17161 0.19249 0.20155 0.24775 Eigenvalues --- 0.27823 0.28141 0.29687 0.31378 0.31451 Eigenvalues --- 0.31759 0.32351 0.32497 0.34523 0.35729 Eigenvalues --- 0.36217 0.36829 0.38694 0.39801 0.41250 Eigenvalues --- 0.42537 0.44085 0.48758 0.51171 0.67513 Eigenvalues --- 0.76232 1.18995 1.20172 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 D4 1 -0.45569 -0.29565 0.28126 -0.23771 0.23492 A7 D46 D45 A18 D25 1 0.23086 0.20084 0.17016 0.16407 -0.15513 RFO step: Lambda0=2.331923505D-03 Lambda=-1.47901581D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09724981 RMS(Int)= 0.02152623 Iteration 2 RMS(Cart)= 0.02496769 RMS(Int)= 0.00192155 Iteration 3 RMS(Cart)= 0.00063758 RMS(Int)= 0.00181418 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00181418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57943 0.00030 0.00000 0.01084 0.01173 2.59116 R2 2.69731 0.00386 0.00000 -0.00326 -0.00141 2.69591 R3 2.07600 0.00009 0.00000 -0.00041 -0.00041 2.07559 R4 4.46441 0.01077 0.00000 0.11325 0.11325 4.57766 R5 2.08446 0.00011 0.00000 -0.00625 -0.00625 2.07821 R6 2.81679 -0.00015 0.00000 -0.01503 -0.01599 2.80080 R7 2.57903 -0.00252 0.00000 0.00630 0.00725 2.58628 R8 2.08346 -0.00003 0.00000 -0.00190 -0.00190 2.08156 R9 2.81367 0.00179 0.00000 0.01129 0.01069 2.82436 R10 2.07739 0.00024 0.00000 0.00035 0.00035 2.07775 R11 2.06366 0.00075 0.00000 -0.00902 -0.00902 2.05463 R12 2.60731 -0.00213 0.00000 -0.00030 0.00104 2.60835 R13 2.82479 0.00079 0.00000 -0.00816 -0.00691 2.81788 R14 2.06204 0.00018 0.00000 -0.00506 -0.00506 2.05698 R15 2.81162 0.00347 0.00000 0.01104 0.01062 2.82223 R16 2.13336 0.00040 0.00000 -0.02050 -0.02050 2.11286 R17 2.85721 0.00331 0.00000 0.00959 0.00771 2.86492 R18 2.11872 0.00138 0.00000 0.00816 0.00816 2.12688 R19 2.12402 0.00008 0.00000 0.00423 0.00423 2.12826 R20 2.12868 0.00008 0.00000 -0.00116 -0.00116 2.12751 R21 2.30281 0.00045 0.00000 0.00053 0.00053 2.30334 R22 2.66121 0.00157 0.00000 0.00163 0.00111 2.66232 R23 2.30361 0.00075 0.00000 0.00132 0.00132 2.30493 R24 2.66293 0.00144 0.00000 -0.00412 -0.00578 2.65714 A1 2.06011 0.00234 0.00000 0.01342 0.01239 2.07250 A2 2.13017 -0.00076 0.00000 -0.00379 -0.00376 2.12640 A3 2.09184 -0.00155 0.00000 -0.01164 -0.01158 2.08026 A4 1.57324 -0.00111 0.00000 -0.06263 -0.06115 1.51209 A5 2.09092 0.00203 0.00000 0.02631 0.02468 2.11560 A6 2.09515 -0.00151 0.00000 0.02942 0.02051 2.11567 A7 1.82077 -0.00883 0.00000 0.00858 0.00875 1.82953 A8 1.75199 0.00601 0.00000 -0.09282 -0.09175 1.66024 A9 1.99301 0.00131 0.00000 0.01543 0.01322 2.00622 A10 2.09338 -0.00003 0.00000 0.02003 0.02142 2.11479 A11 2.12962 0.00059 0.00000 -0.01462 -0.01764 2.11198 A12 2.00774 0.00095 0.00000 0.00729 0.00823 2.01597 A13 2.08529 0.00043 0.00000 0.01374 0.01223 2.09752 A14 2.08592 -0.00128 0.00000 -0.01387 -0.01438 2.07154 A15 2.11198 0.00084 0.00000 0.00005 -0.00044 2.11154 A16 1.59076 -0.00719 0.00000 -0.05276 -0.04979 1.54097 A17 1.88072 0.00675 0.00000 -0.06926 -0.06894 1.81178 A18 1.79881 -0.00667 0.00000 -0.05258 -0.05315 1.74566 A19 2.16146 0.00147 0.00000 0.07192 0.06606 2.22752 A20 2.09228 0.00147 0.00000 0.02009 0.01303 2.10531 A21 1.86371 0.00141 0.00000 0.01302 0.00892 1.87263 A22 2.21153 0.00140 0.00000 0.03044 0.02766 2.23919 A23 1.88265 -0.00041 0.00000 -0.00864 -0.00796 1.87469 A24 2.09663 0.00063 0.00000 0.02093 0.01829 2.11492 A25 1.89365 0.00138 0.00000 0.05622 0.05603 1.94968 A26 1.99427 -0.00024 0.00000 0.00143 -0.00392 1.99034 A27 1.84869 0.00551 0.00000 0.00154 0.00365 1.85234 A28 1.88028 0.00199 0.00000 0.02750 0.02787 1.90816 A29 1.81190 0.00092 0.00000 0.03810 0.03579 1.84769 A30 1.99186 0.00215 0.00000 0.03846 0.03176 2.02362 A31 1.91822 -0.00086 0.00000 -0.01479 -0.01243 1.90579 A32 1.86197 -0.00065 0.00000 0.00183 0.00352 1.86549 A33 1.91362 0.00140 0.00000 -0.02088 -0.01852 1.89510 A34 1.91492 -0.00268 0.00000 -0.01469 -0.01317 1.90175 A35 1.85799 0.00044 0.00000 0.00894 0.00797 1.86596 A36 2.35465 -0.00035 0.00000 0.00417 0.00323 2.35788 A37 1.89848 0.00004 0.00000 -0.00151 0.00037 1.89885 A38 2.03005 0.00031 0.00000 -0.00266 -0.00359 2.02646 A39 2.36580 -0.00034 0.00000 -0.00938 -0.00935 2.35645 A40 1.88769 0.00019 0.00000 0.00927 0.00838 1.89606 A41 2.02962 0.00019 0.00000 0.00063 0.00067 2.03029 A42 1.87689 -0.00068 0.00000 0.00142 0.00031 1.87720 A43 3.84296 0.00527 0.00000 0.00296 -0.00027 3.84268 A44 2.24909 -0.00759 0.00000 -0.14478 -0.14620 2.10289 D1 -1.21479 -0.01080 0.00000 0.02623 0.02641 -1.18838 D2 -3.07614 -0.00020 0.00000 0.04913 0.04973 -3.02640 D3 0.56716 -0.00467 0.00000 -0.11500 -0.11568 0.45149 D4 1.87696 -0.01017 0.00000 -0.02092 -0.02087 1.85609 D5 0.01561 0.00043 0.00000 0.00199 0.00245 0.01806 D6 -2.62427 -0.00404 0.00000 -0.16215 -0.16296 -2.78724 D7 -0.05055 -0.00036 0.00000 -0.00376 -0.00390 -0.05445 D8 3.08993 -0.00133 0.00000 -0.07917 -0.07922 3.01071 D9 3.13975 -0.00100 0.00000 0.04210 0.04191 -3.10153 D10 -0.00295 -0.00197 0.00000 -0.03331 -0.03342 -0.03637 D11 -1.08881 -0.00145 0.00000 -0.02389 -0.02383 -1.11264 D12 1.11463 -0.00106 0.00000 0.01420 0.01435 1.12899 D13 3.08124 0.00015 0.00000 -0.02127 -0.01932 3.06192 D14 1.02131 -0.00103 0.00000 -0.01382 -0.01459 1.00672 D15 -3.05843 -0.00065 0.00000 0.02427 0.02360 -3.03483 D16 -1.09182 0.00057 0.00000 -0.01120 -0.01008 -1.10190 D17 3.08905 -0.00033 0.00000 -0.03022 -0.03149 3.05755 D18 -0.99070 0.00006 0.00000 0.00787 0.00669 -0.98400 D19 0.97591 0.00127 0.00000 -0.02760 -0.02698 0.94893 D20 -0.60656 0.00447 0.00000 0.23141 0.23218 -0.37438 D21 -2.76439 0.00171 0.00000 0.24226 0.24331 -2.52108 D22 1.51122 0.00198 0.00000 0.23817 0.23830 1.74952 D23 1.07328 0.00639 0.00000 0.10883 0.10861 1.18189 D24 -1.08455 0.00364 0.00000 0.11969 0.11974 -0.96481 D25 -3.09212 0.00391 0.00000 0.11560 0.11472 -2.97740 D26 3.01021 -0.00002 0.00000 0.07327 0.07352 3.08374 D27 0.85239 -0.00278 0.00000 0.08412 0.08465 0.93704 D28 -1.15519 -0.00251 0.00000 0.08003 0.07964 -1.07555 D29 3.09438 -0.00036 0.00000 -0.04350 -0.04431 3.05007 D30 -0.04609 0.00063 0.00000 0.03308 0.03278 -0.01331 D31 -0.40649 0.00482 0.00000 0.00015 -0.00026 -0.40675 D32 2.73622 0.00581 0.00000 0.07673 0.07683 2.81305 D33 2.42659 -0.00141 0.00000 0.19648 0.19546 2.62205 D34 0.32863 -0.00478 0.00000 0.12022 0.11896 0.44759 D35 -1.92046 0.00281 0.00000 0.26500 0.26515 -1.65531 D36 -1.05796 0.00335 0.00000 0.24088 0.24008 -0.81788 D37 3.12727 -0.00002 0.00000 0.16462 0.16357 -2.99234 D38 0.87818 0.00757 0.00000 0.30940 0.30977 1.18795 D39 -1.77710 0.00277 0.00000 0.08926 0.09086 -1.68624 D40 1.81954 -0.00106 0.00000 -0.01308 -0.01285 1.80669 D41 0.03603 -0.00067 0.00000 0.00289 -0.00022 0.03581 D42 -2.65052 -0.00449 0.00000 -0.09945 -0.10394 -2.75445 D43 2.58359 0.00676 0.00000 0.17360 0.17524 2.75883 D44 -0.10296 0.00293 0.00000 0.07125 0.07153 -0.03143 D45 1.17290 -0.00529 0.00000 0.05604 0.05606 1.22895 D46 -1.97115 -0.00676 0.00000 0.05784 0.05703 -1.91412 D47 -0.55551 0.00697 0.00000 0.14525 0.14421 -0.41130 D48 2.58363 0.00551 0.00000 0.14704 0.14518 2.72882 D49 -3.13125 -0.00010 0.00000 -0.03858 -0.03823 3.11371 D50 0.00790 -0.00157 0.00000 -0.03679 -0.03726 -0.02936 D51 -2.99085 0.00024 0.00000 -0.03635 -0.03616 -3.02701 D52 0.16564 -0.00333 0.00000 -0.08280 -0.08302 0.08262 D53 0.57031 -0.00355 0.00000 -0.13436 -0.13454 0.43576 D54 -2.55639 -0.00712 0.00000 -0.18081 -0.18141 -2.73780 D55 0.15580 0.00101 0.00000 -0.21968 -0.22054 -0.06474 D56 2.31610 0.00254 0.00000 -0.22734 -0.22855 2.08755 D57 -1.93242 0.00233 0.00000 -0.23712 -0.23680 -2.16922 D58 -1.94961 -0.00201 0.00000 -0.31156 -0.31161 -2.26122 D59 0.21070 -0.00048 0.00000 -0.31922 -0.31962 -0.10892 D60 2.24536 -0.00069 0.00000 -0.32900 -0.32788 1.91749 D61 0.09573 -0.00048 0.00000 -0.01458 -0.01478 0.08095 D62 -3.04779 -0.00164 0.00000 -0.01316 -0.01401 -3.06180 D63 -0.15794 0.00233 0.00000 0.05720 0.05791 -0.10003 D64 2.99529 -0.00045 0.00000 0.02104 0.02106 3.01635 Item Value Threshold Converged? Maximum Force 0.010804 0.000450 NO RMS Force 0.003351 0.000300 NO Maximum Displacement 0.478369 0.001800 NO RMS Displacement 0.112846 0.001200 NO Predicted change in Energy=-1.421907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303519 0.987103 -0.449669 2 6 0 1.397107 1.461048 0.463533 3 6 0 1.596370 -1.275746 0.051094 4 6 0 2.375502 -0.419192 -0.678523 5 1 0 2.907751 1.662449 -1.070310 6 1 0 3.010349 -0.789059 -1.496484 7 6 0 -0.322252 0.753790 -1.089394 8 1 0 0.065604 1.480387 -1.799160 9 6 0 -0.185574 -0.619125 -1.129288 10 1 0 0.356743 -1.222232 -1.855233 11 1 0 1.574947 -2.354797 -0.169182 12 1 0 1.231239 2.540284 0.594564 13 6 0 1.066852 -0.881998 1.392124 14 1 0 0.091008 -1.380554 1.614097 15 6 0 0.920517 0.614839 1.583116 16 1 0 -0.162586 0.846385 1.787217 17 6 0 -1.539907 1.054794 -0.283005 18 6 0 -1.290603 -1.202203 -0.311144 19 8 0 -2.102051 2.071766 0.084991 20 8 0 -1.583796 -2.323682 0.068377 21 8 0 -2.133068 -0.159826 0.114088 22 1 0 1.797258 -1.285345 2.147479 23 1 0 1.499699 0.925355 2.497241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371184 0.000000 3 C 2.423079 2.774862 0.000000 4 C 1.426612 2.407665 1.368603 0.000000 5 H 1.098354 2.162240 3.407383 2.184036 0.000000 6 H 2.179491 3.392226 2.152021 1.099496 2.490390 7 C 2.712629 2.422394 3.016760 2.970283 3.355435 8 H 2.659458 2.625463 3.655538 3.193721 2.939756 9 C 3.039315 3.060895 2.236018 2.608117 3.844179 10 H 3.262929 3.695812 2.274560 2.470811 3.930029 11 H 3.431878 3.872032 1.101513 2.155663 4.327431 12 H 2.156984 1.099742 3.871792 3.418858 2.520535 13 C 2.900877 2.541892 1.494586 2.492857 3.990827 14 H 3.841892 3.332326 2.172574 3.376276 4.939630 15 C 2.486663 1.482118 2.525506 2.881183 3.476673 16 H 3.332437 2.136023 3.257528 3.758118 4.272984 17 C 3.847633 3.057517 3.921641 4.202320 4.557494 18 C 4.210696 3.862230 2.910539 3.766750 5.138943 19 O 4.568523 3.572167 4.988518 5.180378 5.157556 20 O 5.132338 4.833851 3.348422 4.456567 6.112270 21 O 4.616987 3.900190 3.893322 4.585053 5.489384 22 H 3.487908 3.246301 2.106010 3.011789 4.502982 23 H 3.055196 2.105578 3.292086 3.558134 3.905552 6 7 8 9 10 6 H 0.000000 7 C 3.694907 0.000000 8 H 3.730083 1.087264 0.000000 9 C 3.221433 1.380278 2.218055 0.000000 10 H 2.712556 2.225356 2.718833 1.088505 0.000000 11 H 2.504724 3.756257 4.432108 2.652130 2.368437 12 H 4.315350 2.905273 2.865659 3.867931 4.574142 13 C 3.482796 3.280754 4.094833 2.827577 3.341458 14 H 4.306754 3.469160 4.453757 2.860495 3.483092 15 C 3.977721 2.950609 3.594418 3.178560 3.938898 16 H 4.850246 2.882526 3.649128 3.264085 4.220939 17 C 5.057385 1.491156 2.248893 2.313529 3.354702 18 C 4.480391 2.317172 3.354069 1.493462 2.257956 19 O 6.068115 2.506776 2.932318 3.519696 4.545390 20 O 5.090189 3.521756 4.547434 2.508973 2.946042 21 O 5.426289 2.358414 3.344395 2.355774 3.347550 22 H 3.872512 4.373527 5.120923 3.887502 4.254500 23 H 4.601208 4.026523 4.563305 4.286872 4.986232 11 12 13 14 15 11 H 0.000000 12 H 4.966212 0.000000 13 C 2.205668 3.517832 0.000000 14 H 2.516209 4.208628 1.118080 0.000000 15 C 3.509639 2.186578 1.516052 2.161166 0.000000 16 H 4.134499 2.496891 2.157527 2.248007 1.126225 17 C 4.619586 3.264362 3.654095 3.491389 3.119239 18 C 3.091926 4.602848 2.925961 2.376386 3.432042 19 O 5.760155 3.404408 4.524961 4.366485 3.674634 20 O 3.167817 5.644419 3.294950 2.466518 4.147400 21 O 4.318277 4.340509 3.520568 2.947324 3.475994 22 H 2.561262 4.167417 1.125496 1.790209 2.167459 23 H 4.227868 2.510029 2.162213 2.842810 1.125831 16 17 18 19 20 16 H 0.000000 17 C 2.495249 0.000000 18 C 3.142014 2.270898 0.000000 19 O 2.856687 1.218877 3.396211 0.000000 20 O 3.876026 3.396983 1.219719 4.425927 0.000000 21 O 2.773918 1.408838 1.406101 2.231998 2.232949 22 H 2.918056 4.745542 3.947990 5.543344 4.102723 23 H 1.809298 4.121374 4.494365 4.483950 5.095446 21 22 23 21 O 0.000000 22 H 4.566063 0.000000 23 H 4.478173 2.257891 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 -2.254910 -0.934586 -0.599654 2 6 0 -1.411644 -1.433215 0.359730 3 6 0 -1.527660 1.309417 -0.045696 4 6 0 -2.283225 0.474121 -0.823177 5 1 0 -2.838037 -1.593159 -1.257398 6 1 0 -2.863026 0.862188 -1.672958 7 6 0 0.407041 -0.756240 -1.090126 8 1 0 0.043771 -1.470388 -1.825090 9 6 0 0.302835 0.619555 -1.128818 10 1 0 -0.184663 1.238274 -1.880067 11 1 0 -1.470367 2.388849 -0.257527 12 1 0 -1.276991 -2.516524 0.492924 13 6 0 -1.082819 0.897112 1.320287 14 1 0 -0.110283 1.372760 1.599633 15 6 0 -0.980144 -0.603567 1.509586 16 1 0 0.084508 -0.860117 1.772415 17 6 0 1.570747 -1.088321 -0.218887 18 6 0 1.372774 1.173763 -0.246485 19 8 0 2.089047 -2.119391 0.173442 20 8 0 1.668677 2.286494 0.155991 21 8 0 2.167126 0.110786 0.218493 22 1 0 -1.845403 1.312648 2.036204 23 1 0 -1.616266 -0.905881 2.387909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2126206 0.8515798 0.6597076 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9869563855 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 0.007300 -0.012127 -0.010926 Ang= 2.05 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) = -0.533591005662E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.010062184 0.003324465 0.008185675 2 6 0.023528236 -0.003022249 -0.000303370 3 6 0.020595029 0.001748335 0.017567348 4 6 0.005066212 -0.005092986 0.006492026 5 1 -0.002150394 0.000311229 -0.002219824 6 1 -0.001380964 0.000236550 -0.001932009 7 6 -0.014957337 -0.011035693 -0.010677320 8 1 0.006484310 0.003472767 0.004113297 9 6 -0.020900014 0.010198228 -0.015281603 10 1 -0.001305387 -0.001702193 -0.003979068 11 1 -0.001591529 0.000102321 -0.000732700 12 1 -0.003128237 0.001044108 -0.003266217 13 6 0.007378631 -0.001021629 -0.005828443 14 1 -0.002036853 -0.003110584 -0.000543469 15 6 -0.007913117 0.001882911 0.001567323 16 1 0.000103568 0.001404761 0.001182180 17 6 0.003290064 0.003832949 0.002181099 18 6 0.000980611 -0.002321419 0.001799323 19 8 -0.000693617 0.000918357 -0.000815958 20 8 -0.001680474 -0.000981465 -0.002885899 21 8 -0.000187731 -0.000587616 0.003524327 22 1 0.000869633 -0.000145924 0.001191271 23 1 -0.000308456 0.000544774 0.000662012 ------------------------------------------------------------------- Cartesian Forces: Max 0.023528236 RMS 0.006791238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037745557 RMS 0.009142372 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34024 -0.01129 0.00495 0.00723 0.00831 Eigenvalues --- 0.00954 0.01096 0.01421 0.01710 0.02092 Eigenvalues --- 0.02126 0.02470 0.02637 0.02642 0.02777 Eigenvalues --- 0.03185 0.03567 0.03836 0.04040 0.04276 Eigenvalues --- 0.04482 0.04878 0.05199 0.06894 0.07286 Eigenvalues --- 0.07769 0.08212 0.08629 0.09578 0.09837 Eigenvalues --- 0.10281 0.10809 0.11964 0.12403 0.13132 Eigenvalues --- 0.16312 0.17186 0.19012 0.19896 0.24768 Eigenvalues --- 0.27770 0.28122 0.29638 0.31370 0.31449 Eigenvalues --- 0.31755 0.32339 0.32484 0.34382 0.35622 Eigenvalues --- 0.36255 0.36846 0.38792 0.39757 0.41185 Eigenvalues --- 0.42422 0.43958 0.48565 0.51070 0.67486 Eigenvalues --- 0.76272 1.18993 1.20159 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 D4 1 -0.47896 -0.27470 0.27399 -0.25970 0.23650 A7 D46 D25 D24 A18 1 0.22366 0.18672 -0.17912 -0.17487 0.17030 RFO step: Lambda0=2.492591293D-02 Lambda=-2.45184828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.05325509 RMS(Int)= 0.00693898 Iteration 2 RMS(Cart)= 0.01569553 RMS(Int)= 0.00025051 Iteration 3 RMS(Cart)= 0.00003328 RMS(Int)= 0.00025018 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59116 -0.00919 0.00000 0.00976 0.00996 2.60112 R2 2.69591 0.00272 0.00000 -0.01910 -0.01908 2.67683 R3 2.07559 0.00026 0.00000 -0.00040 -0.00040 2.07518 R4 4.57766 0.03416 0.00000 -0.27809 -0.27809 4.29958 R5 2.07821 0.00111 0.00000 0.00288 0.00288 2.08109 R6 2.80080 0.00496 0.00000 0.00091 0.00113 2.80192 R7 2.58628 -0.00393 0.00000 0.01939 0.01921 2.60549 R8 2.08156 0.00008 0.00000 -0.00254 -0.00254 2.07902 R9 2.82436 -0.00731 0.00000 -0.00986 -0.01010 2.81426 R10 2.07775 0.00056 0.00000 -0.00004 -0.00004 2.07770 R11 2.05463 0.00195 0.00000 0.00567 0.00567 2.06030 R12 2.60835 -0.00692 0.00000 0.01488 0.01503 2.62338 R13 2.81788 0.00179 0.00000 -0.00149 -0.00150 2.81638 R14 2.05698 0.00295 0.00000 0.00533 0.00533 2.06231 R15 2.82223 0.00108 0.00000 -0.00750 -0.00740 2.81483 R16 2.11286 0.00306 0.00000 0.01009 0.01009 2.12296 R17 2.86492 0.00419 0.00000 -0.00117 -0.00118 2.86374 R18 2.12688 0.00142 0.00000 -0.00323 -0.00323 2.12365 R19 2.12826 0.00040 0.00000 0.00073 0.00073 2.12898 R20 2.12751 0.00053 0.00000 -0.00161 -0.00161 2.12590 R21 2.30334 0.00084 0.00000 0.00064 0.00064 2.30398 R22 2.66232 0.00201 0.00000 0.00086 0.00070 2.66302 R23 2.30493 0.00041 0.00000 0.00030 0.00030 2.30523 R24 2.65714 -0.00051 0.00000 0.00640 0.00631 2.66345 A1 2.07250 0.00531 0.00000 -0.00990 -0.00972 2.06277 A2 2.12640 -0.00347 0.00000 -0.00735 -0.00751 2.11890 A3 2.08026 -0.00120 0.00000 0.01867 0.01854 2.09880 A4 1.51209 0.01418 0.00000 0.03798 0.03760 1.54968 A5 2.11560 0.00064 0.00000 -0.01446 -0.01412 2.10148 A6 2.11567 -0.00422 0.00000 0.01723 0.01655 2.13222 A7 1.82953 -0.02823 0.00000 -0.04215 -0.04198 1.78754 A8 1.66024 0.02003 0.00000 0.02164 0.02105 1.68129 A9 2.00622 0.00137 0.00000 -0.00800 -0.00782 1.99840 A10 2.11479 0.00000 0.00000 0.00190 0.00182 2.11662 A11 2.11198 0.00127 0.00000 -0.01126 -0.01211 2.09987 A12 2.01597 -0.00039 0.00000 -0.00149 -0.00135 2.01462 A13 2.09752 -0.00123 0.00000 -0.00750 -0.00770 2.08982 A14 2.07154 0.00035 0.00000 0.00922 0.00934 2.08088 A15 2.11154 0.00110 0.00000 -0.00186 -0.00176 2.10977 A16 1.54097 -0.01491 0.00000 0.00945 0.00972 1.55069 A17 1.81178 0.03775 0.00000 0.04182 0.04192 1.85370 A18 1.74566 -0.01706 0.00000 -0.01148 -0.01166 1.73401 A19 2.22752 -0.00211 0.00000 -0.01817 -0.01886 2.20866 A20 2.10531 0.00239 0.00000 -0.00280 -0.00310 2.10221 A21 1.87263 -0.00267 0.00000 0.00328 0.00327 1.87591 A22 2.23919 -0.00255 0.00000 -0.01000 -0.01085 2.22834 A23 1.87469 0.00450 0.00000 -0.00247 -0.00271 1.87198 A24 2.11492 -0.00125 0.00000 -0.00806 -0.00894 2.10598 A25 1.94968 0.00053 0.00000 -0.02889 -0.02866 1.92102 A26 1.99034 0.00135 0.00000 0.00876 0.00821 1.99856 A27 1.85234 -0.00062 0.00000 0.01441 0.01469 1.86703 A28 1.90816 0.00216 0.00000 0.00511 0.00510 1.91326 A29 1.84769 -0.00131 0.00000 0.00360 0.00359 1.85128 A30 2.02362 -0.00033 0.00000 -0.02591 -0.02597 1.99765 A31 1.90579 -0.00254 0.00000 -0.00065 -0.00074 1.90505 A32 1.86549 0.00235 0.00000 0.01292 0.01307 1.87857 A33 1.89510 0.00928 0.00000 0.00642 0.00619 1.90129 A34 1.90175 -0.00828 0.00000 0.01159 0.01179 1.91354 A35 1.86596 -0.00076 0.00000 -0.00285 -0.00291 1.86305 A36 2.35788 -0.00128 0.00000 0.00212 0.00212 2.36000 A37 1.89885 0.00164 0.00000 -0.00482 -0.00482 1.89402 A38 2.02646 -0.00037 0.00000 0.00270 0.00270 2.02916 A39 2.35645 0.00043 0.00000 0.00282 0.00271 2.35916 A40 1.89606 -0.00180 0.00000 -0.00032 -0.00018 1.89588 A41 2.03029 0.00140 0.00000 -0.00213 -0.00224 2.02805 A42 1.87720 -0.00133 0.00000 0.00575 0.00564 1.88284 A43 3.84268 0.00072 0.00000 0.02318 0.02290 3.86559 A44 2.10289 -0.00276 0.00000 0.01177 0.01195 2.11484 D1 -1.18838 -0.03347 0.00000 -0.02192 -0.02223 -1.21060 D2 -3.02640 -0.00908 0.00000 0.00583 0.00571 -3.02069 D3 0.45149 -0.00142 0.00000 0.02601 0.02599 0.47748 D4 1.85609 -0.02585 0.00000 -0.00392 -0.00414 1.85194 D5 0.01806 -0.00145 0.00000 0.02383 0.02380 0.04185 D6 -2.78724 0.00620 0.00000 0.04402 0.04407 -2.74316 D7 -0.05445 -0.00250 0.00000 0.00306 0.00316 -0.05129 D8 3.01071 0.00079 0.00000 0.00102 0.00134 3.01205 D9 -3.10153 -0.00978 0.00000 -0.01304 -0.01326 -3.11479 D10 -0.03637 -0.00649 0.00000 -0.01508 -0.01508 -0.05145 D11 -1.11264 -0.00237 0.00000 0.01051 0.01072 -1.10192 D12 1.12899 -0.00297 0.00000 0.00089 0.00153 1.13051 D13 3.06192 -0.00080 0.00000 0.01240 0.01293 3.07485 D14 1.00672 -0.00044 0.00000 0.00199 0.00166 1.00839 D15 -3.03483 -0.00104 0.00000 -0.00763 -0.00753 -3.04236 D16 -1.10190 0.00113 0.00000 0.00388 0.00387 -1.09802 D17 3.05755 0.00118 0.00000 -0.00911 -0.00974 3.04782 D18 -0.98400 0.00058 0.00000 -0.01873 -0.01893 -1.00293 D19 0.94893 0.00275 0.00000 -0.00722 -0.00753 0.94141 D20 -0.37438 0.00135 0.00000 0.00079 0.00054 -0.37384 D21 -2.52108 -0.00871 0.00000 0.01171 0.01154 -2.50954 D22 1.74952 -0.00779 0.00000 0.00854 0.00837 1.75789 D23 1.18189 0.02974 0.00000 0.05979 0.05977 1.24166 D24 -0.96481 0.01969 0.00000 0.07071 0.07077 -0.89404 D25 -2.97740 0.02061 0.00000 0.06754 0.06760 -2.90979 D26 3.08374 0.00860 0.00000 0.02135 0.02122 3.10496 D27 0.93704 -0.00145 0.00000 0.03227 0.03221 0.96925 D28 -1.07555 -0.00053 0.00000 0.02911 0.02905 -1.04650 D29 3.05007 0.00100 0.00000 -0.00649 -0.00609 3.04398 D30 -0.01331 -0.00234 0.00000 -0.00488 -0.00473 -0.01804 D31 -0.40675 0.00427 0.00000 -0.04790 -0.04749 -0.45424 D32 2.81305 0.00094 0.00000 -0.04629 -0.04613 2.76693 D33 2.62205 -0.00048 0.00000 0.06278 0.06282 2.68487 D34 0.44759 -0.00489 0.00000 0.07253 0.07277 0.52036 D35 -1.65531 -0.00213 0.00000 0.06077 0.06082 -1.59449 D36 -0.81788 0.00267 0.00000 0.02430 0.02443 -0.79345 D37 -2.99234 -0.00175 0.00000 0.03406 0.03437 -2.95797 D38 1.18795 0.00102 0.00000 0.02229 0.02242 1.21037 D39 -1.68624 -0.00750 0.00000 -0.07052 -0.07016 -1.75640 D40 1.80669 -0.00972 0.00000 -0.00532 -0.00519 1.80150 D41 0.03581 0.00298 0.00000 -0.03057 -0.03085 0.00496 D42 -2.75445 0.00076 0.00000 0.03462 0.03412 -2.72033 D43 2.75883 -0.00253 0.00000 -0.07530 -0.07515 2.68368 D44 -0.03143 -0.00475 0.00000 -0.01011 -0.01018 -0.04161 D45 1.22895 -0.02232 0.00000 -0.02168 -0.02165 1.20730 D46 -1.91412 -0.02677 0.00000 -0.02306 -0.02307 -1.93719 D47 -0.41130 0.00512 0.00000 -0.02529 -0.02543 -0.43672 D48 2.72882 0.00067 0.00000 -0.02667 -0.02685 2.70197 D49 3.11371 0.01134 0.00000 0.02025 0.02032 3.13403 D50 -0.02936 0.00689 0.00000 0.01887 0.01890 -0.01046 D51 -3.02701 -0.00019 0.00000 -0.01745 -0.01741 -3.04442 D52 0.08262 0.00114 0.00000 -0.00203 -0.00200 0.08062 D53 0.43576 -0.00179 0.00000 0.04273 0.04268 0.47844 D54 -2.73780 -0.00046 0.00000 0.05815 0.05809 -2.67970 D55 -0.06474 0.00245 0.00000 -0.04897 -0.04894 -0.11368 D56 2.08755 0.00629 0.00000 -0.06339 -0.06349 2.02406 D57 -2.16922 0.00597 0.00000 -0.05698 -0.05701 -2.22623 D58 -2.26122 -0.00100 0.00000 -0.02127 -0.02111 -2.28233 D59 -0.10892 0.00284 0.00000 -0.03569 -0.03566 -0.14459 D60 1.91749 0.00252 0.00000 -0.02927 -0.02917 1.88831 D61 0.08095 -0.00616 0.00000 -0.01982 -0.01985 0.06110 D62 -3.06180 -0.00966 0.00000 -0.02091 -0.02097 -3.08277 D63 -0.10003 0.00352 0.00000 0.01326 0.01329 -0.08674 D64 3.01635 0.00456 0.00000 0.02552 0.02550 3.04185 Item Value Threshold Converged? Maximum Force 0.037746 0.000450 NO RMS Force 0.009142 0.000300 NO Maximum Displacement 0.182880 0.001800 NO RMS Displacement 0.055967 0.001200 NO Predicted change in Energy=-1.820152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285821 0.969327 -0.472753 2 6 0 1.338864 1.424588 0.416423 3 6 0 1.610195 -1.290060 0.059946 4 6 0 2.397685 -0.428380 -0.673788 5 1 0 2.890680 1.664367 -1.070229 6 1 0 3.059431 -0.805411 -1.466745 7 6 0 -0.277970 0.765882 -1.042569 8 1 0 0.108333 1.487850 -1.762434 9 6 0 -0.184112 -0.616617 -1.126720 10 1 0 0.288949 -1.206354 -1.913750 11 1 0 1.609681 -2.372225 -0.138276 12 1 0 1.141822 2.503399 0.517050 13 6 0 1.097626 -0.884824 1.398193 14 1 0 0.148150 -1.438299 1.631072 15 6 0 0.871062 0.604816 1.559916 16 1 0 -0.227778 0.791837 1.723696 17 6 0 -1.484205 1.083910 -0.227069 18 6 0 -1.296979 -1.185212 -0.316181 19 8 0 -2.022953 2.107446 0.158428 20 8 0 -1.634719 -2.307309 0.022829 21 8 0 -2.100150 -0.125675 0.151593 22 1 0 1.852269 -1.228904 2.156496 23 1 0 1.402923 0.970289 2.481399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376453 0.000000 3 C 2.417657 2.751365 0.000000 4 C 1.416515 2.396488 1.378766 0.000000 5 H 1.098141 2.162351 3.412561 2.186276 0.000000 6 H 2.176279 3.388151 2.160082 1.099473 2.507091 7 C 2.634218 2.275237 3.001266 2.953200 3.293689 8 H 2.583330 2.503123 3.646017 3.177770 2.872588 9 C 3.007235 2.977795 2.254160 2.627975 3.828894 10 H 3.285964 3.667954 2.376588 2.567005 3.965044 11 H 3.425641 3.846664 1.100170 2.164776 4.336309 12 H 2.154488 1.101265 3.849500 3.404500 2.506378 13 C 2.889658 2.521003 1.489244 2.488292 3.975742 14 H 3.846086 3.330059 2.151275 3.375310 4.944192 15 C 2.503229 1.482714 2.527208 2.896119 3.481259 16 H 3.342764 2.136283 3.237360 3.758978 4.276927 17 C 3.779760 2.915452 3.910680 4.189946 4.493047 18 C 4.183660 3.780931 2.933279 3.788300 5.121053 19 O 4.501026 3.440155 4.975189 5.163820 5.084261 20 O 5.133476 4.787919 3.400829 4.502879 6.119495 21 O 4.563505 3.781570 3.889839 4.582947 5.441092 22 H 3.454437 3.214414 2.111365 2.991459 4.456576 23 H 3.083265 2.115329 3.318972 3.591801 3.912701 6 7 8 9 10 6 H 0.000000 7 C 3.713103 0.000000 8 H 3.749061 1.090264 0.000000 9 C 3.266777 1.388234 2.217755 0.000000 10 H 2.834809 2.229365 2.704488 1.091326 0.000000 11 H 2.514262 3.772093 4.448833 2.697568 2.501178 12 H 4.308235 2.732616 2.701016 3.767570 4.516465 13 C 3.473162 3.251832 4.074045 2.844287 3.424369 14 H 4.297973 3.491181 4.481050 2.896717 3.555191 15 C 3.992289 2.849411 3.521294 3.134214 3.960498 16 H 4.851377 2.766842 3.570785 3.179704 4.182199 17 C 5.074540 1.490364 2.248708 2.321940 3.351758 18 C 4.521765 2.317927 3.348404 1.489546 2.251187 19 O 6.079190 2.507420 2.935301 3.528946 4.540935 20 O 5.148744 3.524250 4.541874 2.506823 2.943286 21 O 5.449985 2.353983 3.338317 2.355061 3.337859 22 H 3.842455 4.330254 5.077408 3.911681 4.360204 23 H 4.635189 3.909672 4.466985 4.249173 5.029518 11 12 13 14 15 11 H 0.000000 12 H 4.941666 0.000000 13 C 2.198931 3.501203 0.000000 14 H 2.477677 4.214904 1.123420 0.000000 15 C 3.506022 2.183003 1.515425 2.168405 0.000000 16 H 4.105421 2.502248 2.161907 2.263495 1.126610 17 C 4.639492 3.076472 3.630873 3.532535 2.995017 18 C 3.144729 4.499765 2.960312 2.438082 3.379991 19 O 5.775077 3.209547 4.497634 4.410745 3.549279 20 O 3.249045 5.576410 3.373544 2.553477 4.137879 21 O 4.346706 4.189985 3.515123 2.994443 3.368247 22 H 2.575269 4.137947 1.123788 1.795533 2.163609 23 H 4.251805 2.505448 2.169790 2.845840 1.124979 16 17 18 19 20 16 H 0.000000 17 C 2.338674 0.000000 18 C 3.035295 2.278577 0.000000 19 O 2.720945 1.219214 3.404980 0.000000 20 O 3.804883 3.403743 1.219875 4.433866 0.000000 21 O 2.611343 1.409209 1.409438 2.234466 2.234442 22 H 2.932116 4.707711 4.004223 5.490068 4.227833 23 H 1.806971 3.960330 4.445459 4.292545 5.100439 21 22 23 21 O 0.000000 22 H 4.567095 0.000000 23 H 4.347488 2.268022 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 -2.225307 -0.936646 -0.603024 2 6 0 -1.315453 -1.419305 0.310119 3 6 0 -1.555683 1.304787 0.007427 4 6 0 -2.320519 0.466126 -0.775306 5 1 0 -2.811703 -1.613211 -1.238880 6 1 0 -2.949497 0.866261 -1.583464 7 6 0 0.359379 -0.738811 -1.071391 8 1 0 -0.004186 -1.441059 -1.821953 9 6 0 0.277660 0.645916 -1.126584 10 1 0 -0.161624 1.257178 -1.916763 11 1 0 -1.540737 2.391222 -0.165225 12 1 0 -1.129291 -2.501571 0.392757 13 6 0 -1.096488 0.864910 1.354087 14 1 0 -0.152909 1.405879 1.635306 15 6 0 -0.885770 -0.629696 1.489242 16 1 0 0.204896 -0.828495 1.689678 17 6 0 1.531978 -1.084468 -0.218915 18 6 0 1.362856 1.187419 -0.261790 19 8 0 2.049227 -2.120575 0.162421 20 8 0 1.694810 2.298858 0.115844 21 8 0 2.141005 0.111480 0.210813 22 1 0 -1.876916 1.196836 2.091418 23 1 0 -1.454293 -1.012524 2.381319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175016 0.8675352 0.6671901 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 469.3936594236 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.005030 -0.006788 -0.002997 Ang= -1.03 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) = -0.516892451458E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.004096012 0.000374400 0.009544597 2 6 0.018103764 0.005424357 0.003283169 3 6 0.018192209 0.007401340 0.006913582 4 6 0.002534336 -0.008909217 0.005675015 5 1 -0.002228192 -0.000236250 -0.003124366 6 1 -0.001749500 0.000090682 -0.001998118 7 6 -0.013375375 -0.006406508 -0.013861003 8 1 0.003592495 0.002304590 0.002642534 9 6 -0.013413738 0.005516737 -0.010680733 10 1 0.001044371 -0.000464724 0.000382634 11 1 -0.002035515 -0.000130150 -0.002243489 12 1 -0.002640982 0.001057717 -0.002788194 13 6 -0.000465145 -0.003824640 -0.001304142 14 1 -0.000585105 -0.000924836 0.000291051 15 6 -0.005253008 -0.000338836 -0.000552022 16 1 0.000947723 0.000979173 0.003016486 17 6 0.001687154 -0.000042337 0.000850249 18 6 0.000152191 -0.000876445 0.001665006 19 8 -0.000600180 0.000651498 -0.000790222 20 8 -0.001143532 -0.000189397 -0.001752156 21 8 -0.000569032 -0.000650393 0.003472361 22 1 0.001678716 -0.000782204 0.001100599 23 1 0.000222355 -0.000024556 0.000257163 ------------------------------------------------------------------- Cartesian Forces: Max 0.018192209 RMS 0.005281756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027711942 RMS 0.005305834 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34354 -0.00190 0.00657 0.00715 0.00861 Eigenvalues --- 0.01079 0.01143 0.01716 0.01795 0.02094 Eigenvalues --- 0.02133 0.02485 0.02644 0.02697 0.02908 Eigenvalues --- 0.03429 0.03853 0.03962 0.04063 0.04377 Eigenvalues --- 0.04777 0.05071 0.05256 0.07167 0.07714 Eigenvalues --- 0.08153 0.08436 0.08696 0.09581 0.09963 Eigenvalues --- 0.10555 0.10845 0.11929 0.12831 0.13236 Eigenvalues --- 0.16358 0.17304 0.19012 0.19965 0.24778 Eigenvalues --- 0.27801 0.28186 0.29709 0.31380 0.31450 Eigenvalues --- 0.31770 0.32341 0.32491 0.34382 0.35620 Eigenvalues --- 0.36275 0.36912 0.38831 0.39793 0.41188 Eigenvalues --- 0.42483 0.44422 0.48671 0.51149 0.67496 Eigenvalues --- 0.76334 1.18995 1.20160 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D23 D4 1 0.47783 0.27700 -0.27422 0.25923 -0.23635 A7 D46 D25 D24 A18 1 -0.22305 -0.18720 0.17899 0.17443 -0.17158 RFO step: Lambda0=9.188393879D-03 Lambda=-6.17700787D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10356626 RMS(Int)= 0.00759941 Iteration 2 RMS(Cart)= 0.00923974 RMS(Int)= 0.00102255 Iteration 3 RMS(Cart)= 0.00006617 RMS(Int)= 0.00102088 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60112 -0.00385 0.00000 0.01758 0.01735 2.61847 R2 2.67683 0.00301 0.00000 -0.01125 -0.01024 2.66658 R3 2.07518 0.00032 0.00000 -0.00076 -0.00076 2.07442 R4 4.29958 0.02771 0.00000 -0.10315 -0.10315 4.19643 R5 2.08109 0.00125 0.00000 -0.00097 -0.00097 2.08012 R6 2.80192 0.00601 0.00000 0.00777 0.00656 2.80849 R7 2.60549 -0.00832 0.00000 0.00343 0.00461 2.61010 R8 2.07902 0.00053 0.00000 -0.00060 -0.00060 2.07842 R9 2.81426 -0.00146 0.00000 -0.00297 -0.00259 2.81168 R10 2.07770 0.00036 0.00000 -0.00005 -0.00005 2.07766 R11 2.06030 0.00105 0.00000 0.00409 0.00409 2.06439 R12 2.62338 -0.00354 0.00000 0.00983 0.01002 2.63340 R13 2.81638 0.00148 0.00000 -0.00495 -0.00484 2.81154 R14 2.06231 0.00043 0.00000 0.00164 0.00164 2.06395 R15 2.81483 0.00170 0.00000 -0.00069 -0.00069 2.81414 R16 2.12296 0.00101 0.00000 0.00876 0.00876 2.13172 R17 2.86374 0.00488 0.00000 0.01236 0.01136 2.87510 R18 2.12365 0.00211 0.00000 0.00332 0.00332 2.12698 R19 2.12898 -0.00032 0.00000 -0.00590 -0.00590 2.12309 R20 2.12590 0.00031 0.00000 0.00142 0.00142 2.12733 R21 2.30398 0.00056 0.00000 0.00044 0.00044 2.30442 R22 2.66302 0.00106 0.00000 0.00275 0.00263 2.66565 R23 2.30523 0.00000 0.00000 0.00058 0.00058 2.30581 R24 2.66345 -0.00061 0.00000 0.00229 0.00210 2.66555 A1 2.06277 0.00510 0.00000 -0.00292 -0.00555 2.05722 A2 2.11890 -0.00237 0.00000 -0.00309 -0.00184 2.11705 A3 2.09880 -0.00255 0.00000 0.00493 0.00621 2.10501 A4 1.54968 0.00700 0.00000 -0.03745 -0.03636 1.51333 A5 2.10148 0.00139 0.00000 -0.00446 -0.00512 2.09636 A6 2.13222 -0.00511 0.00000 -0.01977 -0.02141 2.11081 A7 1.78754 -0.01579 0.00000 -0.05107 -0.05263 1.73491 A8 1.68129 0.01159 0.00000 0.09439 0.09397 1.77526 A9 1.99840 0.00244 0.00000 0.02163 0.02389 2.02229 A10 2.11662 -0.00164 0.00000 -0.00944 -0.00859 2.10803 A11 2.09987 0.00240 0.00000 0.00703 0.00542 2.10529 A12 2.01462 0.00004 0.00000 0.00377 0.00455 2.01917 A13 2.08982 -0.00127 0.00000 -0.00177 -0.00307 2.08676 A14 2.08088 0.00049 0.00000 0.00336 0.00385 2.08473 A15 2.10977 0.00083 0.00000 -0.00348 -0.00299 2.10678 A16 1.55069 -0.00817 0.00000 -0.04271 -0.04268 1.50800 A17 1.85370 0.01890 0.00000 0.00205 0.00114 1.85484 A18 1.73401 -0.00764 0.00000 0.06406 0.06381 1.79782 A19 2.20866 -0.00038 0.00000 -0.01238 -0.01278 2.19588 A20 2.10221 0.00138 0.00000 -0.00055 0.00003 2.10224 A21 1.87591 -0.00231 0.00000 0.00604 0.00571 1.88161 A22 2.22834 -0.00108 0.00000 -0.00647 -0.00708 2.22126 A23 1.87198 0.00228 0.00000 -0.00596 -0.00594 1.86603 A24 2.10598 -0.00035 0.00000 -0.00689 -0.00749 2.09850 A25 1.92102 0.00193 0.00000 -0.02660 -0.02590 1.89512 A26 1.99856 -0.00004 0.00000 0.00617 0.00249 2.00104 A27 1.86703 -0.00071 0.00000 0.00778 0.00949 1.87652 A28 1.91326 0.00022 0.00000 -0.00949 -0.00846 1.90480 A29 1.85128 -0.00118 0.00000 -0.00535 -0.00594 1.84534 A30 1.99765 -0.00016 0.00000 -0.00746 -0.01360 1.98405 A31 1.90505 -0.00048 0.00000 0.01953 0.02150 1.92655 A32 1.87857 0.00142 0.00000 -0.01389 -0.01237 1.86620 A33 1.90129 0.00487 0.00000 0.00305 0.00513 1.90643 A34 1.91354 -0.00473 0.00000 0.00301 0.00446 1.91800 A35 1.86305 -0.00106 0.00000 -0.00418 -0.00487 1.85818 A36 2.36000 -0.00143 0.00000 0.00147 0.00137 2.36137 A37 1.89402 0.00220 0.00000 -0.00326 -0.00306 1.89096 A38 2.02916 -0.00077 0.00000 0.00180 0.00170 2.03086 A39 2.35916 0.00006 0.00000 -0.00193 -0.00197 2.35719 A40 1.89588 -0.00026 0.00000 0.00288 0.00289 1.89877 A41 2.02805 0.00021 0.00000 -0.00078 -0.00082 2.02722 A42 1.88284 -0.00181 0.00000 0.00198 0.00187 1.88471 A43 3.86559 -0.00075 0.00000 0.01395 0.01198 3.87757 A44 2.11484 -0.00101 0.00000 0.04471 0.04433 2.15918 D1 -1.21060 -0.01795 0.00000 -0.03314 -0.03352 -1.24412 D2 -3.02069 -0.00390 0.00000 0.04938 0.04932 -2.97137 D3 0.47748 -0.00010 0.00000 0.05382 0.05324 0.53072 D4 1.85194 -0.01558 0.00000 -0.04858 -0.04873 1.80321 D5 0.04185 -0.00154 0.00000 0.03393 0.03411 0.07596 D6 -2.74316 0.00227 0.00000 0.03837 0.03803 -2.70514 D7 -0.05129 -0.00221 0.00000 0.05835 0.05837 0.00707 D8 3.01205 -0.00153 0.00000 0.03093 0.03099 3.04304 D9 -3.11479 -0.00455 0.00000 0.07398 0.07385 -3.04094 D10 -0.05145 -0.00387 0.00000 0.04656 0.04647 -0.00497 D11 -1.10192 -0.00201 0.00000 0.00381 0.00149 -1.10043 D12 1.13051 -0.00150 0.00000 -0.02398 -0.02606 1.10445 D13 3.07485 -0.00138 0.00000 0.00727 0.00584 3.08069 D14 1.00839 -0.00056 0.00000 -0.01540 -0.01460 0.99379 D15 -3.04236 -0.00005 0.00000 -0.04319 -0.04215 -3.08452 D16 -1.09802 0.00007 0.00000 -0.01194 -0.01025 -1.10827 D17 3.04782 0.00179 0.00000 0.02388 0.02428 3.07209 D18 -1.00293 0.00229 0.00000 -0.00391 -0.00328 -1.00621 D19 0.94141 0.00242 0.00000 0.02735 0.02862 0.97003 D20 -0.37384 0.00075 0.00000 -0.17546 -0.17477 -0.54861 D21 -2.50954 -0.00512 0.00000 -0.18902 -0.18816 -2.69769 D22 1.75789 -0.00438 0.00000 -0.18676 -0.18674 1.57115 D23 1.24166 0.01572 0.00000 -0.16287 -0.16354 1.07812 D24 -0.89404 0.00986 0.00000 -0.17643 -0.17692 -1.07096 D25 -2.90979 0.01060 0.00000 -0.17417 -0.17550 -3.08530 D26 3.10496 0.00443 0.00000 -0.16691 -0.16600 2.93896 D27 0.96925 -0.00143 0.00000 -0.18047 -0.17938 0.78987 D28 -1.04650 -0.00069 0.00000 -0.17821 -0.17797 -1.22447 D29 3.04398 -0.00093 0.00000 -0.04811 -0.04806 2.99592 D30 -0.01804 -0.00160 0.00000 -0.02055 -0.02065 -0.03868 D31 -0.45424 0.00171 0.00000 -0.04285 -0.04257 -0.49681 D32 2.76693 0.00103 0.00000 -0.01528 -0.01516 2.75177 D33 2.68487 -0.00024 0.00000 -0.11372 -0.11440 2.57047 D34 0.52036 -0.00204 0.00000 -0.08452 -0.08498 0.43537 D35 -1.59449 -0.00103 0.00000 -0.12923 -0.12931 -1.72380 D36 -0.79345 0.00189 0.00000 -0.11141 -0.11178 -0.90523 D37 -2.95797 0.00008 0.00000 -0.08221 -0.08236 -3.04033 D38 1.21037 0.00109 0.00000 -0.12692 -0.12669 1.08368 D39 -1.75640 -0.00215 0.00000 0.04025 0.04022 -1.71618 D40 1.80150 -0.00441 0.00000 0.09145 0.09120 1.89270 D41 0.00496 0.00222 0.00000 -0.01991 -0.01993 -0.01497 D42 -2.72033 -0.00004 0.00000 0.03129 0.03106 -2.68927 D43 2.68368 -0.00042 0.00000 -0.03459 -0.03444 2.64924 D44 -0.04161 -0.00268 0.00000 0.01662 0.01655 -0.02506 D45 1.20730 -0.01103 0.00000 -0.03794 -0.03818 1.16912 D46 -1.93719 -0.01304 0.00000 -0.03686 -0.03721 -1.97441 D47 -0.43672 0.00291 0.00000 -0.02602 -0.02608 -0.46281 D48 2.70197 0.00090 0.00000 -0.02493 -0.02511 2.67686 D49 3.13403 0.00584 0.00000 -0.00851 -0.00832 3.12571 D50 -0.01046 0.00382 0.00000 -0.00742 -0.00735 -0.01782 D51 -3.04442 0.00013 0.00000 -0.03383 -0.03370 -3.07812 D52 0.08062 0.00076 0.00000 -0.02061 -0.02053 0.06009 D53 0.47844 -0.00167 0.00000 0.01296 0.01289 0.49133 D54 -2.67970 -0.00104 0.00000 0.02618 0.02607 -2.65363 D55 -0.11368 0.00215 0.00000 0.18178 0.18109 0.06741 D56 2.02406 0.00510 0.00000 0.20429 0.20340 2.22746 D57 -2.22623 0.00395 0.00000 0.20270 0.20301 -2.02322 D58 -2.28233 -0.00056 0.00000 0.22002 0.21989 -2.06243 D59 -0.14459 0.00239 0.00000 0.24254 0.24221 0.09762 D60 1.88831 0.00124 0.00000 0.24094 0.24181 2.13012 D61 0.06110 -0.00338 0.00000 -0.00552 -0.00558 0.05552 D62 -3.08277 -0.00497 0.00000 -0.00467 -0.00482 -3.08759 D63 -0.08674 0.00188 0.00000 0.01540 0.01548 -0.07126 D64 3.04185 0.00238 0.00000 0.02576 0.02583 3.06768 Item Value Threshold Converged? Maximum Force 0.027712 0.000450 NO RMS Force 0.005306 0.000300 NO Maximum Displacement 0.550613 0.001800 NO RMS Displacement 0.105155 0.001200 NO Predicted change in Energy=-2.531902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.234931 0.969549 -0.500710 2 6 0 1.311853 1.435006 0.421927 3 6 0 1.565486 -1.272962 0.086725 4 6 0 2.360042 -0.426726 -0.661805 5 1 0 2.788167 1.659065 -1.151496 6 1 0 3.015165 -0.823238 -1.450715 7 6 0 -0.256323 0.762632 -0.999356 8 1 0 0.154916 1.498543 -1.694131 9 6 0 -0.122337 -0.620569 -1.102986 10 1 0 0.394064 -1.178099 -1.887447 11 1 0 1.546456 -2.353678 -0.116657 12 1 0 1.067203 2.507337 0.465561 13 6 0 1.072774 -0.860409 1.428667 14 1 0 0.056622 -1.320891 1.595703 15 6 0 0.978677 0.644002 1.635211 16 1 0 -0.051427 0.903591 2.000897 17 6 0 -1.518285 1.043655 -0.263124 18 6 0 -1.287690 -1.222806 -0.398061 19 8 0 -2.099540 2.049289 0.108217 20 8 0 -1.643802 -2.359446 -0.133331 21 8 0 -2.136356 -0.186535 0.044158 22 1 0 1.749736 -1.328163 2.196642 23 1 0 1.694294 0.965296 2.442638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385634 0.000000 3 C 2.412902 2.740398 0.000000 4 C 1.411095 2.395668 1.381207 0.000000 5 H 1.097736 2.169186 3.409534 2.184860 0.000000 6 H 2.173790 3.392304 2.160450 1.099448 2.510556 7 C 2.549080 2.220655 2.939763 2.893766 3.177366 8 H 2.455719 2.412518 3.583629 3.104020 2.693368 9 C 2.906532 2.933880 2.165589 2.528720 3.697313 10 H 3.150275 3.606088 2.297518 2.435535 3.784555 11 H 3.415455 3.833958 1.099851 2.161539 4.326065 12 H 2.159180 1.100750 3.831771 3.398693 2.509214 13 C 2.902043 2.517859 1.487875 2.493033 3.993440 14 H 3.792900 3.247818 2.134474 3.346882 4.887594 15 C 2.499262 1.486187 2.533161 2.886332 3.474240 16 H 3.389663 2.152691 3.319012 3.830785 4.309479 17 C 3.761459 2.938049 3.872822 4.166820 4.439985 18 C 4.150400 3.807095 2.894503 3.742894 5.048312 19 O 4.508245 3.480425 4.946740 5.158630 5.062493 20 O 5.124622 4.841702 3.395350 4.477216 6.068562 21 O 4.554291 3.829132 3.858208 4.557814 5.393214 22 H 3.576395 3.313074 2.118665 3.058722 4.605637 23 H 2.992591 2.109540 3.252186 3.466772 3.820428 6 7 8 9 10 6 H 0.000000 7 C 3.663515 0.000000 8 H 3.692011 1.092426 0.000000 9 C 3.163212 1.393534 2.217421 0.000000 10 H 2.680827 2.231176 2.694249 1.092195 0.000000 11 H 2.505806 3.706826 4.389124 2.600266 2.417787 12 H 4.308063 2.634710 2.552293 3.695828 4.424049 13 C 3.473486 3.208747 4.019824 2.809819 3.399734 14 H 4.275663 3.342653 4.333806 2.793815 3.502370 15 C 3.977816 2.912085 3.534592 3.210778 4.008859 16 H 4.929457 3.010543 3.748303 3.458639 4.432958 17 C 5.044585 1.487804 2.248178 2.328880 3.351372 18 C 4.447730 2.316730 3.341654 1.489180 2.246902 19 O 6.069752 2.505924 2.938426 3.536169 4.540570 20 O 5.079509 3.524553 4.533824 2.505750 2.936904 21 O 5.401685 2.350396 3.333326 2.358092 3.334265 22 H 3.893516 4.313942 5.066738 3.859131 4.305827 23 H 4.483497 3.961477 4.445997 4.287956 5.003437 11 12 13 14 15 11 H 0.000000 12 H 4.919159 0.000000 13 C 2.200512 3.502759 0.000000 14 H 2.493678 4.117502 1.128056 0.000000 15 C 3.518167 2.201803 1.521436 2.170841 0.000000 16 H 4.200841 2.486079 2.168634 2.263664 1.123488 17 C 4.577768 3.059100 3.633346 3.395091 3.161996 18 C 3.064383 4.495034 3.006669 2.406635 3.571497 19 O 5.721012 3.219591 4.502612 4.268462 3.712407 20 O 3.190307 5.603017 3.473721 2.638105 4.361862 21 O 4.276151 4.206818 3.559422 2.916026 3.595090 22 H 2.538573 4.263046 1.125547 1.796613 2.190702 23 H 4.193737 2.584564 2.178904 2.936991 1.125733 16 17 18 19 20 16 H 0.000000 17 C 2.701311 0.000000 18 C 3.435827 2.282154 0.000000 19 O 3.014902 1.219448 3.409109 0.000000 20 O 4.211650 3.407887 1.220184 4.438805 0.000000 21 O 3.060087 1.410603 1.410548 2.237045 2.235095 22 H 2.874584 4.728206 3.996191 5.530428 4.243633 23 H 1.801800 4.200946 4.663645 4.584512 5.369582 21 22 23 21 O 0.000000 22 H 4.586743 0.000000 23 H 4.664043 2.307280 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 -2.194871 -0.832593 -0.730684 2 6 0 -1.372230 -1.395018 0.232084 3 6 0 -1.468867 1.336709 0.036871 4 6 0 -2.240001 0.574999 -0.819215 5 1 0 -2.726145 -1.455916 -1.461601 6 1 0 -2.809902 1.047442 -1.632109 7 6 0 0.335445 -0.728862 -1.021467 8 1 0 -0.053124 -1.403449 -1.787849 9 6 0 0.276232 0.663027 -1.054257 10 1 0 -0.148247 1.288564 -1.842553 11 1 0 -1.382108 2.424433 -0.100978 12 1 0 -1.183212 -2.479418 0.231902 13 6 0 -1.105927 0.826628 1.386635 14 1 0 -0.085744 1.223790 1.658660 15 6 0 -1.100480 -0.689652 1.511678 16 1 0 -0.116669 -1.022053 1.940458 17 6 0 1.519263 -1.114880 -0.207143 18 6 0 1.408432 1.164494 -0.227026 19 8 0 2.020220 -2.168140 0.148860 20 8 0 1.795795 2.264950 0.130460 21 8 0 2.168467 0.062902 0.218494 22 1 0 -1.819449 1.286507 2.125725 23 1 0 -1.893225 -1.016712 2.240967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115295 0.8591476 0.6632786 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7204781949 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.013397 0.012735 0.015895 Ang= -2.79 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) = -0.462022169331E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.003710314 -0.005376890 0.010276481 2 6 0.009505108 0.002758237 0.000256548 3 6 0.009712334 0.004083457 0.009010905 4 6 0.013308057 0.004458991 0.002499516 5 1 -0.001751302 -0.000332246 -0.002476345 6 1 -0.001230964 0.000029798 -0.001879285 7 6 -0.007869902 0.005098562 -0.009075603 8 1 -0.001186352 0.001691122 0.000078195 9 6 -0.013543193 -0.004637153 -0.008944996 10 1 -0.003519838 -0.000235263 -0.004062849 11 1 -0.000983363 -0.001518720 -0.000733135 12 1 -0.001488844 0.000847820 -0.000112908 13 6 -0.005613289 -0.003498456 0.001034137 14 1 0.001003634 -0.000006945 0.001548599 15 6 -0.001336084 -0.002954298 -0.002233173 16 1 -0.000497306 0.000949219 -0.000797882 17 6 0.002778905 -0.002882929 0.002260873 18 6 -0.002026701 0.000020890 0.001111955 19 8 -0.000198589 0.000012206 -0.000527970 20 8 -0.000379393 0.000194500 -0.000923327 21 8 0.000468645 -0.000650012 0.003242884 22 1 0.000833801 0.002673561 0.000179656 23 1 0.000304322 -0.000725450 0.000267723 ------------------------------------------------------------------- Cartesian Forces: Max 0.013543193 RMS 0.004280707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029189772 RMS 0.006786531 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32275 -0.01426 0.00599 0.00790 0.00893 Eigenvalues --- 0.01101 0.01151 0.01768 0.01864 0.02077 Eigenvalues --- 0.02206 0.02504 0.02676 0.02716 0.03272 Eigenvalues --- 0.03484 0.03882 0.04000 0.04062 0.04363 Eigenvalues --- 0.04841 0.05113 0.05307 0.07190 0.07836 Eigenvalues --- 0.08178 0.08527 0.08684 0.09634 0.09955 Eigenvalues --- 0.10686 0.10799 0.12212 0.12885 0.13292 Eigenvalues --- 0.16384 0.17273 0.19228 0.19985 0.24771 Eigenvalues --- 0.27828 0.28175 0.29784 0.31383 0.31450 Eigenvalues --- 0.31778 0.32350 0.32488 0.34491 0.35586 Eigenvalues --- 0.36257 0.36903 0.38750 0.39828 0.41197 Eigenvalues --- 0.42566 0.44510 0.48686 0.51204 0.67503 Eigenvalues --- 0.76311 1.18994 1.20159 Eigenvectors required to have negative eigenvalues: R4 D1 A17 D4 A7 1 -0.45951 0.28744 -0.27980 0.25377 0.24004 D23 D46 D45 A18 A8 1 -0.21847 0.19580 0.16810 0.16016 -0.15236 RFO step: Lambda0=1.188540239D-02 Lambda=-2.23186764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.15862789 RMS(Int)= 0.00842930 Iteration 2 RMS(Cart)= 0.01346895 RMS(Int)= 0.00179719 Iteration 3 RMS(Cart)= 0.00008628 RMS(Int)= 0.00179615 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00179615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61847 0.00051 0.00000 0.03491 0.03407 2.65254 R2 2.66658 -0.00312 0.00000 -0.02964 -0.02955 2.63703 R3 2.07442 0.00038 0.00000 -0.00109 -0.00109 2.07333 R4 4.19643 0.02919 0.00000 -0.08498 -0.08498 4.11145 R5 2.08012 0.00115 0.00000 0.00100 0.00100 2.08112 R6 2.80849 0.00162 0.00000 0.01465 0.01278 2.82127 R7 2.61010 0.00388 0.00000 0.04783 0.04862 2.65872 R8 2.07842 0.00164 0.00000 0.00289 0.00289 2.08130 R9 2.81168 -0.00067 0.00000 0.02147 0.02323 2.83490 R10 2.07766 0.00060 0.00000 -0.00073 -0.00073 2.07692 R11 2.06439 0.00064 0.00000 0.00411 0.00411 2.06850 R12 2.63340 0.00548 0.00000 0.05077 0.05101 2.68441 R13 2.81154 0.00072 0.00000 -0.00443 -0.00461 2.80693 R14 2.06395 0.00137 0.00000 0.00417 0.00417 2.06812 R15 2.81414 0.00155 0.00000 -0.00553 -0.00521 2.80894 R16 2.13172 -0.00067 0.00000 -0.01766 -0.01766 2.11406 R17 2.87510 -0.00314 0.00000 -0.01352 -0.01344 2.86166 R18 2.12698 -0.00049 0.00000 -0.01078 -0.01078 2.11620 R19 2.12309 0.00042 0.00000 0.00194 0.00194 2.12502 R20 2.12733 0.00018 0.00000 0.00082 0.00082 2.12814 R21 2.30442 -0.00006 0.00000 0.00201 0.00201 2.30643 R22 2.66565 0.00032 0.00000 -0.00008 -0.00042 2.66524 R23 2.30581 -0.00027 0.00000 0.00144 0.00144 2.30725 R24 2.66555 -0.00225 0.00000 -0.00556 -0.00562 2.65993 A1 2.05722 0.00509 0.00000 -0.01635 -0.02028 2.03695 A2 2.11705 -0.00233 0.00000 -0.00078 0.00102 2.11807 A3 2.10501 -0.00244 0.00000 0.01641 0.01855 2.12355 A4 1.51333 0.02202 0.00000 0.14629 0.14498 1.65831 A5 2.09636 0.00127 0.00000 0.04753 0.04379 2.14015 A6 2.11081 -0.00689 0.00000 -0.04634 -0.04567 2.06514 A7 1.73491 -0.01716 0.00000 0.01141 0.00599 1.74090 A8 1.77526 0.00085 0.00000 -0.09642 -0.09530 1.67995 A9 2.02229 0.00335 0.00000 -0.02198 -0.02119 2.00110 A10 2.10803 -0.00042 0.00000 -0.02130 -0.02205 2.08597 A11 2.10529 0.00153 0.00000 -0.01675 -0.01880 2.08648 A12 2.01917 -0.00081 0.00000 0.00834 0.00667 2.02585 A13 2.08676 -0.00266 0.00000 -0.00299 -0.00527 2.08148 A14 2.08473 0.00103 0.00000 0.01621 0.01703 2.10176 A15 2.10678 0.00160 0.00000 -0.01619 -0.01510 2.09168 A16 1.50800 -0.00514 0.00000 0.11117 0.11112 1.61912 A17 1.85484 0.02827 0.00000 0.05616 0.05445 1.90929 A18 1.79782 -0.01735 0.00000 -0.09412 -0.09273 1.70509 A19 2.19588 -0.00013 0.00000 -0.02087 -0.02762 2.16826 A20 2.10224 0.00262 0.00000 -0.00355 -0.00189 2.10035 A21 1.88161 -0.00535 0.00000 -0.01709 -0.01619 1.86542 A22 2.22126 -0.00173 0.00000 -0.03565 -0.03785 2.18341 A23 1.86603 0.00214 0.00000 -0.00064 -0.00186 1.86417 A24 2.09850 0.00018 0.00000 -0.01283 -0.01563 2.08287 A25 1.89512 0.00441 0.00000 0.02732 0.02694 1.92205 A26 2.00104 -0.00269 0.00000 -0.03493 -0.03655 1.96450 A27 1.87652 0.00182 0.00000 -0.01331 -0.01245 1.86407 A28 1.90480 0.00110 0.00000 -0.00005 0.00125 1.90605 A29 1.84534 -0.00179 0.00000 0.02009 0.02028 1.86563 A30 1.98405 0.00540 0.00000 0.01768 0.01179 1.99584 A31 1.92655 -0.00536 0.00000 -0.01734 -0.01485 1.91170 A32 1.86620 0.00179 0.00000 0.00166 0.00250 1.86870 A33 1.90643 0.00489 0.00000 -0.00557 -0.00414 1.90229 A34 1.91800 -0.00810 0.00000 -0.00159 0.00052 1.91852 A35 1.85818 0.00089 0.00000 0.00461 0.00388 1.86207 A36 2.36137 -0.00211 0.00000 -0.00340 -0.00327 2.35809 A37 1.89096 0.00406 0.00000 0.01199 0.01173 1.90269 A38 2.03086 -0.00196 0.00000 -0.00859 -0.00846 2.02240 A39 2.35719 0.00005 0.00000 -0.00301 -0.00327 2.35392 A40 1.89877 -0.00020 0.00000 0.00449 0.00500 1.90377 A41 2.02722 0.00015 0.00000 -0.00147 -0.00173 2.02550 A42 1.88471 -0.00046 0.00000 0.00283 0.00269 1.88740 A43 3.87757 -0.00087 0.00000 -0.04823 -0.04900 3.82857 A44 2.15918 -0.00394 0.00000 -0.02671 -0.02699 2.13219 D1 -1.24412 -0.01481 0.00000 0.10975 0.11115 -1.13297 D2 -2.97137 -0.00774 0.00000 0.01041 0.00673 -2.96464 D3 0.53072 -0.00106 0.00000 0.08195 0.07948 0.61020 D4 1.80321 -0.01118 0.00000 0.10194 0.10398 1.90719 D5 0.07596 -0.00411 0.00000 0.00260 -0.00044 0.07552 D6 -2.70514 0.00257 0.00000 0.07414 0.07231 -2.63283 D7 0.00707 -0.00016 0.00000 0.05625 0.05524 0.06231 D8 3.04304 -0.00035 0.00000 0.02347 0.02285 3.06589 D9 -3.04094 -0.00376 0.00000 0.06496 0.06344 -2.97750 D10 -0.00497 -0.00395 0.00000 0.03218 0.03105 0.02608 D11 -1.10043 -0.00360 0.00000 -0.07136 -0.07852 -1.17895 D12 1.10445 -0.00151 0.00000 -0.05048 -0.05134 1.05311 D13 3.08069 -0.00401 0.00000 -0.08748 -0.09044 2.99026 D14 0.99379 0.00066 0.00000 0.00028 -0.00253 0.99126 D15 -3.08452 0.00276 0.00000 0.02117 0.02465 -3.05987 D16 -1.10827 0.00025 0.00000 -0.01584 -0.01445 -1.12272 D17 3.07209 -0.00117 0.00000 -0.04877 -0.04930 3.02280 D18 -1.00621 0.00093 0.00000 -0.02789 -0.02212 -1.02833 D19 0.97003 -0.00158 0.00000 -0.06489 -0.06121 0.90881 D20 -0.54861 -0.00203 0.00000 -0.16684 -0.16688 -0.71549 D21 -2.69769 -0.00830 0.00000 -0.15915 -0.15859 -2.85628 D22 1.57115 -0.00760 0.00000 -0.15662 -0.15696 1.41420 D23 1.07812 0.02303 0.00000 -0.06285 -0.06319 1.01493 D24 -1.07096 0.01677 0.00000 -0.05515 -0.05490 -1.12586 D25 -3.08530 0.01747 0.00000 -0.05263 -0.05327 -3.13856 D26 2.93896 0.00467 0.00000 -0.11221 -0.11325 2.82571 D27 0.78987 -0.00159 0.00000 -0.10452 -0.10496 0.68492 D28 -1.22447 -0.00089 0.00000 -0.10199 -0.10332 -1.32779 D29 2.99592 -0.00079 0.00000 -0.02771 -0.02825 2.96767 D30 -0.03868 -0.00056 0.00000 0.00347 0.00196 -0.03672 D31 -0.49681 0.00006 0.00000 -0.12552 -0.12469 -0.62150 D32 2.75177 0.00030 0.00000 -0.09434 -0.09448 2.65729 D33 2.57047 0.00002 0.00000 0.02996 0.02918 2.59965 D34 0.43537 -0.00289 0.00000 0.03341 0.03294 0.46831 D35 -1.72380 0.00105 0.00000 0.06012 0.05993 -1.66388 D36 -0.90523 0.00088 0.00000 -0.06852 -0.06936 -0.97459 D37 -3.04033 -0.00204 0.00000 -0.06507 -0.06561 -3.10594 D38 1.08368 0.00191 0.00000 -0.03836 -0.03862 1.04506 D39 -1.71618 -0.01103 0.00000 -0.19017 -0.18878 -1.90496 D40 1.89270 -0.01261 0.00000 -0.07855 -0.07877 1.81393 D41 -0.01497 0.00392 0.00000 -0.01151 -0.01295 -0.02792 D42 -2.68927 0.00234 0.00000 0.10011 0.09705 -2.59222 D43 2.64924 -0.00172 0.00000 -0.10130 -0.09983 2.54941 D44 -0.02506 -0.00330 0.00000 0.01032 0.01018 -0.01489 D45 1.16912 -0.01409 0.00000 -0.01673 -0.01729 1.15183 D46 -1.97441 -0.01679 0.00000 -0.01259 -0.01364 -1.98804 D47 -0.46281 0.00180 0.00000 -0.09136 -0.09214 -0.55495 D48 2.67686 -0.00090 0.00000 -0.08722 -0.08849 2.58837 D49 3.12571 0.00781 0.00000 -0.00195 -0.00118 3.12452 D50 -0.01782 0.00511 0.00000 0.00218 0.00247 -0.01535 D51 -3.07812 0.00066 0.00000 -0.02335 -0.02330 -3.10142 D52 0.06009 0.00048 0.00000 -0.01945 -0.01955 0.04055 D53 0.49133 -0.00012 0.00000 0.08650 0.08660 0.57794 D54 -2.65363 -0.00029 0.00000 0.09040 0.09035 -2.56328 D55 0.06741 0.00520 0.00000 0.10131 0.09973 0.16713 D56 2.22746 0.00579 0.00000 0.08707 0.08557 2.31303 D57 -2.02322 0.00507 0.00000 0.08851 0.08815 -1.93507 D58 -2.06243 0.00049 0.00000 0.09010 0.08920 -1.97323 D59 0.09762 0.00108 0.00000 0.07585 0.07504 0.17266 D60 2.13012 0.00036 0.00000 0.07730 0.07763 2.20775 D61 0.05552 -0.00473 0.00000 -0.01427 -0.01462 0.04090 D62 -3.08759 -0.00685 0.00000 -0.01102 -0.01176 -3.09935 D63 -0.07126 0.00285 0.00000 0.02066 0.02096 -0.05029 D64 3.06768 0.00271 0.00000 0.02372 0.02392 3.09159 Item Value Threshold Converged? Maximum Force 0.029190 0.000450 NO RMS Force 0.006787 0.000300 NO Maximum Displacement 0.502237 0.001800 NO RMS Displacement 0.159477 0.001200 NO Predicted change in Energy=-9.359027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370702 1.003864 -0.458515 2 6 0 1.308587 1.469250 0.332429 3 6 0 1.521009 -1.215518 -0.013125 4 6 0 2.491140 -0.379589 -0.595820 5 1 0 3.011637 1.696279 -1.018443 6 1 0 3.256416 -0.808619 -1.257802 7 6 0 -0.252205 0.722509 -0.986632 8 1 0 0.008459 1.428177 -1.781766 9 6 0 -0.137555 -0.688723 -1.101409 10 1 0 0.196792 -1.222186 -1.996590 11 1 0 1.515729 -2.290311 -0.253594 12 1 0 1.022606 2.531825 0.376786 13 6 0 0.904602 -0.830469 1.299230 14 1 0 -0.147137 -1.207503 1.355867 15 6 0 0.910082 0.666684 1.526574 16 1 0 -0.110632 0.988138 1.872035 17 6 0 -1.410299 0.990138 -0.095849 18 6 0 -1.214385 -1.277113 -0.262544 19 8 0 -1.944397 1.992776 0.350362 20 8 0 -1.554773 -2.412447 0.030480 21 8 0 -1.984017 -0.238029 0.293551 22 1 0 1.483964 -1.361234 2.097150 23 1 0 1.628300 0.926539 2.354154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403661 0.000000 3 C 2.417852 2.715237 0.000000 4 C 1.395457 2.382915 1.406935 0.000000 5 H 1.097158 2.185583 3.422163 2.181457 0.000000 6 H 2.169895 3.392869 2.174034 1.099061 2.528186 7 C 2.690299 2.175687 2.801420 2.982163 3.406156 8 H 2.740662 2.482305 3.522077 3.292141 3.110244 9 C 3.093464 2.967165 2.052489 2.694666 3.951269 10 H 3.470858 3.728840 2.384896 2.817119 4.171038 11 H 3.409481 3.810595 1.101378 2.172419 4.326157 12 H 2.202216 1.101280 3.800397 3.402776 2.569250 13 C 2.933239 2.527175 1.500165 2.512292 4.024383 14 H 3.810726 3.214275 2.157988 3.384527 4.903789 15 C 2.487505 1.492951 2.507307 2.845872 3.457414 16 H 3.404222 2.148497 3.327489 3.837994 4.313338 17 C 3.798379 2.793799 3.669377 4.165015 4.572016 18 C 4.253717 3.776492 2.747432 3.827210 5.222231 19 O 4.500257 3.294891 4.736488 5.118336 5.150127 20 O 5.226820 4.832967 3.300754 4.571015 6.231690 21 O 4.590368 3.709117 3.651677 4.564871 5.515381 22 H 3.593246 3.340155 2.115624 3.038111 4.624834 23 H 2.910025 2.117575 3.194358 3.339581 3.725658 6 7 8 9 10 6 H 0.000000 7 C 3.837748 0.000000 8 H 3.978319 1.094601 0.000000 9 C 3.399687 1.420527 2.228334 0.000000 10 H 3.174609 2.236841 2.665717 1.094404 0.000000 11 H 2.496765 3.569317 4.293522 2.453003 2.432801 12 H 4.338243 2.599553 2.627904 3.728668 4.517465 13 C 3.474179 2.995848 3.923913 2.620926 3.393651 14 H 4.309819 3.036986 4.100702 2.511459 3.370084 15 C 3.928683 2.769518 3.512536 3.137032 4.060702 16 H 4.935709 2.874470 3.682130 3.413790 4.466129 17 C 5.134578 1.485362 2.246568 2.334439 3.330156 18 C 4.604138 2.334220 3.334963 1.486425 2.236370 19 O 6.122292 2.502927 2.945911 3.544398 4.519829 20 O 5.232540 3.543889 4.525299 2.502180 2.931504 21 O 5.494943 2.358108 3.324627 2.357639 3.311984 22 H 3.834406 4.106821 5.000392 3.648613 4.293583 23 H 4.325247 3.839111 4.470051 4.203359 5.059170 11 12 13 14 15 11 H 0.000000 12 H 4.888103 0.000000 13 C 2.217178 3.488531 0.000000 14 H 2.554987 4.038499 1.118712 0.000000 15 C 3.504230 2.193953 1.514325 2.158571 0.000000 16 H 4.232207 2.429602 2.160124 2.255793 1.124514 17 C 4.398621 2.918768 3.258776 2.921076 2.849745 18 C 2.912073 4.463282 2.669969 1.939875 3.390081 19 O 5.539140 3.015689 4.121633 3.805649 3.360067 20 O 3.086033 5.586469 3.187617 2.278152 4.218394 21 O 4.093831 4.088863 3.115524 2.332921 3.273325 22 H 2.527883 4.281170 1.119843 1.798228 2.183426 23 H 4.142601 2.617975 2.173402 2.950065 1.126166 16 17 18 19 20 16 H 0.000000 17 C 2.358327 0.000000 18 C 3.302433 2.281797 0.000000 19 O 2.586017 1.220511 3.405987 0.000000 20 O 4.128056 3.407993 1.220946 4.433973 0.000000 21 O 2.739465 1.410383 1.407577 2.231880 2.231939 22 H 2.848326 4.326078 3.585571 5.104343 3.822316 23 H 1.805579 3.903798 4.447926 4.232754 5.165291 21 22 23 21 O 0.000000 22 H 4.067118 0.000000 23 H 4.318695 2.306683 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 -2.438050 -0.602856 -0.525721 2 6 0 -1.448360 -1.298287 0.186426 3 6 0 -1.241652 1.407210 0.086060 4 6 0 -2.341638 0.789224 -0.536507 5 1 0 -3.189995 -1.132856 -1.123579 6 1 0 -3.041638 1.390956 -1.133042 7 6 0 0.186486 -0.684387 -1.111272 8 1 0 -0.196321 -1.264742 -1.956729 9 6 0 0.293393 0.732043 -1.097367 10 1 0 0.031112 1.391128 -1.930755 11 1 0 -1.071564 2.485701 -0.058715 12 1 0 -1.332479 -2.391875 0.127641 13 6 0 -0.669986 0.811890 1.338773 14 1 0 0.428843 1.014338 1.394498 15 6 0 -0.907002 -0.680785 1.433233 16 1 0 0.056436 -1.187165 1.715896 17 6 0 1.303877 -1.209400 -0.285379 18 6 0 1.464378 1.066388 -0.245037 19 8 0 1.681424 -2.319567 0.053198 20 8 0 1.984492 2.103264 0.135857 21 8 0 2.070726 -0.126298 0.192129 22 1 0 -1.144077 1.350287 2.198666 23 1 0 -1.642130 -0.901219 2.257395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510193 0.9073058 0.6828609 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7247783829 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997983 -0.018412 -0.036593 0.048493 Ang= -7.28 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) = -0.413715240431E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000784188 -0.015893048 0.001586889 2 6 -0.016154111 -0.009162453 -0.006592769 3 6 -0.019286742 0.004770645 -0.003576912 4 6 0.002780038 0.013064597 -0.003301493 5 1 -0.000219650 -0.000171259 -0.001000650 6 1 -0.000018030 -0.000016069 -0.000831619 7 6 0.007288614 0.015580256 0.004931917 8 1 0.000166088 0.000040961 0.001729768 9 6 0.021100974 -0.006484040 -0.000326622 10 1 -0.001025400 0.001024339 -0.002037408 11 1 0.001784902 -0.001763447 0.001854679 12 1 0.001740350 0.000273269 -0.003156600 13 6 0.016904493 -0.001913591 -0.001297970 14 1 0.003999994 -0.003332682 0.013496709 15 6 0.001241128 0.005284028 0.005273994 16 1 0.000459329 0.001047051 0.002217969 17 6 -0.002112581 -0.000043786 -0.004468218 18 6 -0.011731425 -0.001456807 -0.009208449 19 8 -0.000868180 0.001124669 0.000146146 20 8 -0.003427854 -0.003340376 -0.002722811 21 8 -0.002578908 0.001005218 0.002399299 22 1 0.000934173 0.001153872 0.004496477 23 1 -0.000193014 -0.000791345 0.000387673 ------------------------------------------------------------------- Cartesian Forces: Max 0.021100974 RMS 0.006554394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056683888 RMS 0.009266074 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32793 -0.05173 0.00564 0.00840 0.00882 Eigenvalues --- 0.01102 0.01154 0.01791 0.01915 0.02117 Eigenvalues --- 0.02213 0.02524 0.02693 0.02759 0.03286 Eigenvalues --- 0.03584 0.03921 0.04071 0.04168 0.04396 Eigenvalues --- 0.04910 0.05294 0.05673 0.07221 0.07572 Eigenvalues --- 0.08380 0.08521 0.08663 0.09861 0.10208 Eigenvalues --- 0.10555 0.10833 0.12912 0.13305 0.16376 Eigenvalues --- 0.16721 0.19286 0.20009 0.24769 0.27178 Eigenvalues --- 0.28022 0.29123 0.29833 0.31388 0.31471 Eigenvalues --- 0.31887 0.32367 0.32485 0.34829 0.35551 Eigenvalues --- 0.36250 0.36971 0.38734 0.39854 0.41191 Eigenvalues --- 0.42578 0.44661 0.48720 0.51357 0.67580 Eigenvalues --- 0.76362 1.18996 1.20178 Eigenvectors required to have negative eigenvalues: R4 A17 D1 D4 A7 1 0.46566 0.27491 -0.27049 -0.23595 -0.23312 D23 D46 D45 A18 D25 1 0.22668 -0.19135 -0.16434 -0.16064 0.14480 RFO step: Lambda0=5.817308482D-04 Lambda=-7.54428855D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.19310769 RMS(Int)= 0.00916242 Iteration 2 RMS(Cart)= 0.01456053 RMS(Int)= 0.00121683 Iteration 3 RMS(Cart)= 0.00011429 RMS(Int)= 0.00121545 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00121545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65254 -0.00276 0.00000 0.01980 0.01925 2.67178 R2 2.63703 -0.01146 0.00000 -0.02277 -0.02299 2.61404 R3 2.07333 0.00027 0.00000 0.00071 0.00071 2.07403 R4 4.11145 -0.00165 0.00000 -0.11304 -0.11304 3.99841 R5 2.08112 -0.00032 0.00000 -0.00250 -0.00250 2.07861 R6 2.82127 0.00569 0.00000 0.02055 0.01936 2.84063 R7 2.65872 0.00746 0.00000 0.02076 0.02104 2.67976 R8 2.08130 0.00131 0.00000 0.00281 0.00281 2.08411 R9 2.83490 0.00180 0.00000 0.00000 0.00132 2.83622 R10 2.07692 0.00049 0.00000 0.00106 0.00106 2.07798 R11 2.06850 -0.00119 0.00000 -0.00166 -0.00166 2.06683 R12 2.68441 0.00893 0.00000 0.03164 0.03231 2.71671 R13 2.80693 0.00141 0.00000 -0.00060 -0.00033 2.80659 R14 2.06812 0.00085 0.00000 0.00381 0.00381 2.07194 R15 2.80894 0.00672 0.00000 0.00308 0.00320 2.81213 R16 2.11406 -0.00195 0.00000 -0.01345 -0.01345 2.10061 R17 2.86166 -0.00198 0.00000 0.00015 0.00049 2.86215 R18 2.11620 0.00314 0.00000 0.00298 0.00298 2.11917 R19 2.12502 0.00056 0.00000 -0.00208 -0.00208 2.12294 R20 2.12814 -0.00002 0.00000 0.00158 0.00158 2.12972 R21 2.30643 0.00136 0.00000 0.00301 0.00301 2.30944 R22 2.66524 0.00237 0.00000 -0.00207 -0.00256 2.66268 R23 2.30725 0.00341 0.00000 0.00189 0.00189 2.30915 R24 2.65993 0.00297 0.00000 0.00207 0.00149 2.66142 A1 2.03695 0.00003 0.00000 -0.00923 -0.01159 2.02535 A2 2.11807 -0.00085 0.00000 -0.00417 -0.00316 2.11491 A3 2.12355 0.00085 0.00000 0.01205 0.01334 2.13690 A4 1.65831 -0.03371 0.00000 -0.07216 -0.06640 1.59191 A5 2.14015 0.00764 0.00000 0.04591 0.04143 2.18159 A6 2.06514 -0.00587 0.00000 -0.05720 -0.05669 2.00845 A7 1.74090 -0.01215 0.00000 -0.06758 -0.06789 1.67302 A8 1.67995 0.05668 0.00000 0.20910 0.20891 1.88887 A9 2.00110 -0.00476 0.00000 -0.01320 -0.01111 1.98999 A10 2.08597 -0.00014 0.00000 -0.01902 -0.02002 2.06595 A11 2.08648 -0.00410 0.00000 -0.02292 -0.02424 2.06224 A12 2.02585 0.00128 0.00000 0.00607 0.00440 2.03024 A13 2.08148 0.00518 0.00000 0.00216 0.00073 2.08221 A14 2.10176 -0.00288 0.00000 0.00239 0.00305 2.10481 A15 2.09168 -0.00112 0.00000 -0.00342 -0.00263 2.08905 A16 1.61912 -0.01520 0.00000 -0.00706 -0.00652 1.61259 A17 1.90929 0.00913 0.00000 0.06274 0.06277 1.97206 A18 1.70509 0.01377 0.00000 0.01459 0.01403 1.71912 A19 2.16826 -0.00173 0.00000 -0.01917 -0.02034 2.14792 A20 2.10035 -0.00059 0.00000 -0.00968 -0.01054 2.08980 A21 1.86542 -0.00065 0.00000 -0.00998 -0.01048 1.85495 A22 2.18341 -0.00106 0.00000 -0.03526 -0.03809 2.14532 A23 1.86417 -0.00136 0.00000 -0.00248 -0.00310 1.86107 A24 2.08287 -0.00244 0.00000 -0.02606 -0.02943 2.05344 A25 1.92205 0.00301 0.00000 0.03160 0.03108 1.95314 A26 1.96450 -0.00468 0.00000 -0.02270 -0.02303 1.94147 A27 1.86407 0.00490 0.00000 0.00249 0.00261 1.86668 A28 1.90605 -0.00125 0.00000 -0.00018 0.00039 1.90644 A29 1.86563 -0.00294 0.00000 0.01142 0.01125 1.87688 A30 1.99584 0.00614 0.00000 0.00865 0.00514 2.00098 A31 1.91170 0.00540 0.00000 0.01958 0.02101 1.93271 A32 1.86870 -0.00793 0.00000 -0.02374 -0.02332 1.84537 A33 1.90229 -0.00321 0.00000 0.00311 0.00348 1.90576 A34 1.91852 -0.00082 0.00000 -0.00662 -0.00529 1.91323 A35 1.86207 0.00006 0.00000 -0.00195 -0.00220 1.85987 A36 2.35809 -0.00081 0.00000 -0.00749 -0.00777 2.35033 A37 1.90269 0.00164 0.00000 0.01123 0.01166 1.91435 A38 2.02240 -0.00082 0.00000 -0.00372 -0.00399 2.01841 A39 2.35392 -0.00003 0.00000 -0.00443 -0.00457 2.34935 A40 1.90377 -0.00038 0.00000 0.00444 0.00467 1.90844 A41 2.02550 0.00041 0.00000 -0.00001 -0.00014 2.02536 A42 1.88740 0.00097 0.00000 -0.00115 -0.00166 1.88574 A43 3.82857 0.00022 0.00000 -0.02021 -0.02042 3.80815 A44 2.13219 0.00192 0.00000 -0.03782 -0.03803 2.09415 D1 -1.13297 -0.03448 0.00000 -0.09142 -0.09360 -1.22657 D2 -2.96464 0.00141 0.00000 0.02822 0.02744 -2.93719 D3 0.61020 0.01071 0.00000 0.09814 0.09720 0.70740 D4 1.90719 -0.03412 0.00000 -0.10555 -0.10713 1.80006 D5 0.07552 0.00177 0.00000 0.01409 0.01391 0.08943 D6 -2.63283 0.01107 0.00000 0.08401 0.08367 -2.54916 D7 0.06231 -0.01440 0.00000 -0.02160 -0.02246 0.03986 D8 3.06589 -0.00468 0.00000 -0.01256 -0.01280 3.05309 D9 -2.97750 -0.01465 0.00000 -0.00640 -0.00768 -2.98518 D10 0.02608 -0.00494 0.00000 0.00264 0.00197 0.02805 D11 -1.17895 0.00026 0.00000 -0.05808 -0.06090 -1.23985 D12 1.05311 -0.00596 0.00000 -0.06178 -0.06489 0.98822 D13 2.99026 0.00179 0.00000 -0.04891 -0.05082 2.93943 D14 0.99126 -0.00355 0.00000 -0.04483 -0.04303 0.94823 D15 -3.05987 -0.00977 0.00000 -0.04853 -0.04702 -3.10689 D16 -1.12272 -0.00202 0.00000 -0.03566 -0.03295 -1.15568 D17 3.02280 0.00295 0.00000 -0.02105 -0.02066 3.00214 D18 -1.02833 -0.00327 0.00000 -0.02476 -0.02465 -1.05298 D19 0.90881 0.00449 0.00000 -0.01189 -0.01058 0.89823 D20 -0.71549 0.00165 0.00000 -0.10630 -0.10511 -0.82060 D21 -2.85628 -0.00265 0.00000 -0.13150 -0.13005 -2.98633 D22 1.41420 -0.00119 0.00000 -0.12638 -0.12524 1.28895 D23 1.01493 -0.00643 0.00000 -0.08297 -0.08517 0.92976 D24 -1.12586 -0.01073 0.00000 -0.10817 -0.11011 -1.23597 D25 -3.13856 -0.00928 0.00000 -0.10305 -0.10530 3.03932 D26 2.82571 0.00715 0.00000 -0.05742 -0.05764 2.76807 D27 0.68492 0.00286 0.00000 -0.08262 -0.08259 0.60233 D28 -1.32779 0.00431 0.00000 -0.07750 -0.07778 -1.40557 D29 2.96767 0.00865 0.00000 0.01677 0.01634 2.98401 D30 -0.03672 -0.00085 0.00000 0.00731 0.00633 -0.03040 D31 -0.62150 0.00162 0.00000 -0.07097 -0.07025 -0.69176 D32 2.65729 -0.00789 0.00000 -0.08043 -0.08027 2.57702 D33 2.59965 0.00678 0.00000 0.06360 0.06307 2.66272 D34 0.46831 0.00946 0.00000 0.05681 0.05655 0.52485 D35 -1.66388 0.00755 0.00000 0.09463 0.09458 -1.56930 D36 -0.97459 -0.00032 0.00000 -0.02715 -0.02767 -1.00227 D37 -3.10594 0.00237 0.00000 -0.03394 -0.03419 -3.14013 D38 1.04506 0.00045 0.00000 0.00387 0.00384 1.04891 D39 -1.90496 0.01214 0.00000 -0.04955 -0.04889 -1.95385 D40 1.81393 0.02124 0.00000 0.06551 0.06514 1.87907 D41 -0.02792 -0.00176 0.00000 -0.01847 -0.01841 -0.04633 D42 -2.59222 0.00735 0.00000 0.09659 0.09562 -2.49659 D43 2.54941 -0.00693 0.00000 -0.08720 -0.08631 2.46310 D44 -0.01489 0.00218 0.00000 0.02786 0.02773 0.01284 D45 1.15183 -0.00971 0.00000 -0.05764 -0.05756 1.09427 D46 -1.98804 -0.01479 0.00000 -0.07580 -0.07564 -2.06368 D47 -0.55495 -0.00006 0.00000 -0.05611 -0.05600 -0.61095 D48 2.58837 -0.00514 0.00000 -0.07428 -0.07408 2.51428 D49 3.12452 0.00531 0.00000 0.01307 0.01297 3.13750 D50 -0.01535 0.00023 0.00000 -0.00510 -0.00511 -0.02046 D51 -3.10142 -0.00545 0.00000 -0.05120 -0.05104 3.13073 D52 0.04055 -0.00392 0.00000 -0.04199 -0.04190 -0.00135 D53 0.57794 0.00251 0.00000 0.06021 0.05999 0.63792 D54 -2.56328 0.00404 0.00000 0.06941 0.06913 -2.49415 D55 0.16713 -0.01207 0.00000 0.02861 0.02742 0.19456 D56 2.31303 -0.00316 0.00000 0.06259 0.06151 2.37454 D57 -1.93507 -0.00541 0.00000 0.05829 0.05786 -1.87721 D58 -1.97323 -0.01183 0.00000 0.00377 0.00320 -1.97003 D59 0.17266 -0.00293 0.00000 0.03776 0.03729 0.20995 D60 2.20775 -0.00518 0.00000 0.03345 0.03364 2.24139 D61 0.04090 -0.00263 0.00000 -0.02128 -0.02113 0.01976 D62 -3.09935 -0.00661 0.00000 -0.03552 -0.03539 -3.13474 D63 -0.05029 0.00404 0.00000 0.03889 0.03883 -0.01146 D64 3.09159 0.00524 0.00000 0.04615 0.04608 3.13767 Item Value Threshold Converged? Maximum Force 0.056684 0.000450 NO RMS Force 0.009266 0.000300 NO Maximum Displacement 0.963730 0.001800 NO RMS Displacement 0.198994 0.001200 NO Predicted change in Energy=-3.966758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.269568 0.944622 -0.479191 2 6 0 1.231559 1.441220 0.342328 3 6 0 1.460886 -1.241679 0.161562 4 6 0 2.389202 -0.432093 -0.541084 5 1 0 2.864124 1.616192 -1.111703 6 1 0 3.115798 -0.900779 -1.220464 7 6 0 -0.235516 0.750081 -1.016683 8 1 0 0.025355 1.511860 -1.756863 9 6 0 -0.140394 -0.660739 -1.276095 10 1 0 0.160139 -1.068857 -2.248339 11 1 0 1.474397 -2.329931 -0.016848 12 1 0 0.885516 2.485181 0.359719 13 6 0 1.023823 -0.796392 1.526585 14 1 0 0.006974 -1.168267 1.778314 15 6 0 1.046193 0.713433 1.644467 16 1 0 0.110629 1.057309 2.162658 17 6 0 -1.433875 0.935893 -0.159252 18 6 0 -1.293494 -1.299468 -0.585531 19 8 0 -1.980109 1.899846 0.356457 20 8 0 -1.702268 -2.446122 -0.479503 21 8 0 -2.053345 -0.309288 0.066897 22 1 0 1.740147 -1.246918 2.262441 23 1 0 1.909314 1.029339 2.296660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413848 0.000000 3 C 2.417528 2.698743 0.000000 4 C 1.383289 2.372732 1.418066 0.000000 5 H 1.097531 2.193191 3.428951 2.178676 0.000000 6 H 2.161272 3.387866 2.182875 1.099621 2.531860 7 C 2.569472 2.115867 2.869346 2.917683 3.219773 8 H 2.643992 2.422090 3.650079 3.293151 2.913026 9 C 3.003357 2.986600 2.229001 2.644121 3.773402 10 H 3.410817 3.762976 2.743982 2.879047 3.976552 11 H 3.401287 3.795993 1.102863 2.171055 4.324573 12 H 2.234433 1.099956 3.776215 3.403382 2.614405 13 C 2.933624 2.540183 1.500863 2.504441 4.020924 14 H 3.831444 3.220418 2.175577 3.405374 4.926329 15 C 2.461710 1.503197 2.488662 2.809366 3.422911 16 H 3.413661 2.171975 3.333605 3.836722 4.314571 17 C 3.717246 2.758890 3.636534 4.078369 4.454521 18 C 4.212203 3.840337 2.854487 3.783724 5.105263 19 O 4.435145 3.244280 4.663433 5.033329 5.069768 20 O 5.222320 4.939047 3.444879 4.560727 6.144429 21 O 4.534101 3.732390 3.637049 4.485638 5.410921 22 H 3.549603 3.342392 2.119365 2.990813 4.565695 23 H 2.800412 2.109126 3.149167 3.227827 3.587896 6 7 8 9 10 6 H 0.000000 7 C 3.741413 0.000000 8 H 3.957195 1.093722 0.000000 9 C 3.265502 1.437622 2.231322 0.000000 10 H 3.133800 2.232052 2.630554 1.096421 0.000000 11 H 2.487039 3.661959 4.459454 2.641866 2.880475 12 H 4.351536 2.482291 2.483375 3.691232 4.467586 13 C 3.454495 3.231985 4.135940 3.037897 3.882041 14 H 4.327703 3.398657 4.436315 3.099793 4.030791 15 C 3.885457 2.953953 3.639868 3.438898 4.372138 16 H 4.930585 3.212851 3.946712 3.852236 4.896931 17 C 5.019866 1.485186 2.239074 2.338731 3.305175 18 C 4.472578 2.346457 3.318877 1.488117 2.220622 19 O 6.024820 2.500215 2.939140 3.550545 4.492084 20 O 5.113792 3.557477 4.503549 2.502320 2.914481 21 O 5.359776 2.366625 3.311144 2.363584 3.291926 22 H 3.760699 4.317859 5.167802 4.049849 4.782810 23 H 4.189406 3.956832 4.495906 4.452217 5.302740 11 12 13 14 15 11 H 0.000000 12 H 4.865582 0.000000 13 C 2.221923 3.485603 0.000000 14 H 2.593338 4.016458 1.111594 0.000000 15 C 3.493621 2.194422 1.514585 2.153761 0.000000 16 H 4.252471 2.426903 2.162111 2.260896 1.123411 17 C 4.375378 2.837111 3.447193 3.202763 3.074675 18 C 3.007736 4.468238 3.175544 2.701147 3.807728 19 O 5.473937 2.924797 4.202679 3.922179 3.496434 20 O 3.212281 5.631934 3.765312 3.106792 4.695538 21 O 4.066322 4.065921 3.440483 2.812775 3.625165 22 H 2.537460 4.275431 1.121418 1.801237 2.169433 23 H 4.101971 2.630471 2.170346 2.952466 1.127001 16 17 18 19 20 16 H 0.000000 17 C 2.791326 0.000000 18 C 3.883105 2.279968 0.000000 19 O 2.888497 1.222102 3.405053 0.000000 20 O 4.747804 3.407730 1.221947 4.434350 0.000000 21 O 3.307957 1.409029 1.408365 2.229233 2.233354 22 H 2.823960 4.550129 4.161333 5.232132 4.561422 23 H 1.803887 4.149355 4.897790 4.432807 5.729698 21 22 23 21 O 0.000000 22 H 4.482203 0.000000 23 H 4.739876 2.282791 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 -2.292473 -0.328727 -0.881616 2 6 0 -1.507995 -1.198235 -0.089456 3 6 0 -1.137911 1.449322 0.280266 4 6 0 -2.108772 1.024614 -0.662052 5 1 0 -2.921104 -0.713115 -1.695031 6 1 0 -2.617749 1.768058 -1.292449 7 6 0 0.247141 -0.632608 -1.126980 8 1 0 -0.062692 -1.161630 -2.032722 9 6 0 0.489360 0.783980 -1.090046 10 1 0 0.420689 1.423550 -1.977950 11 1 0 -0.896194 2.523951 0.335505 12 1 0 -1.396166 -2.279025 -0.260597 13 6 0 -0.999900 0.669690 1.555301 14 1 0 0.027169 0.739120 1.974768 15 6 0 -1.356913 -0.787640 1.348663 16 1 0 -0.596895 -1.431335 1.868358 17 6 0 1.247367 -1.249846 -0.219047 18 6 0 1.643278 0.995041 -0.174393 19 8 0 1.500125 -2.393321 0.130397 20 8 0 2.266101 1.973651 0.209754 21 8 0 2.078042 -0.248905 0.322670 22 1 0 -1.700541 1.132143 2.298818 23 1 0 -2.349758 -1.006649 1.834898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058664 0.8561154 0.6718176 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0409443117 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997372 -0.034884 0.051430 0.037252 Ang= -8.31 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) = -0.384300525584E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-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 -0.001394907 0.000742048 0.004152185 2 6 -0.010438005 -0.013070797 -0.002788844 3 6 0.000897075 0.005356348 -0.014044926 4 6 -0.000684719 -0.005696818 0.001171365 5 1 -0.000571568 -0.000737660 -0.001219086 6 1 -0.001181745 -0.000338618 -0.001300135 7 6 0.003688196 -0.003676089 0.008140908 8 1 0.000484931 0.000973031 0.000218200 9 6 0.005812010 0.006920508 0.019654921 10 1 0.009392388 -0.001970731 0.007369168 11 1 -0.004221327 0.001213973 -0.000823753 12 1 0.004646018 0.001638148 -0.003537913 13 6 0.003175957 0.002466144 -0.019009166 14 1 -0.006138785 -0.005151121 -0.001137908 15 6 -0.005151885 0.009019898 0.000025792 16 1 -0.000609025 0.001190006 -0.002035535 17 6 -0.004723508 0.001649279 0.000059570 18 6 0.003058836 -0.000718747 0.000113548 19 8 0.001181598 -0.000510223 0.000145781 20 8 0.000603582 0.001924734 0.000374560 21 8 0.002017854 0.000309413 0.002095195 22 1 0.000760142 -0.001156631 0.001751026 23 1 -0.000603113 -0.000376093 0.000625048 ------------------------------------------------------------------- Cartesian Forces: Max 0.019654921 RMS 0.005318546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041847835 RMS 0.010477858 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32990 -0.00543 0.00613 0.00841 0.00886 Eigenvalues --- 0.01105 0.01426 0.01798 0.02068 0.02163 Eigenvalues --- 0.02330 0.02533 0.02697 0.02764 0.03394 Eigenvalues --- 0.03663 0.04067 0.04114 0.04252 0.04427 Eigenvalues --- 0.04942 0.05316 0.06104 0.07238 0.08345 Eigenvalues --- 0.08420 0.08648 0.09797 0.09873 0.10328 Eigenvalues --- 0.10867 0.12704 0.13275 0.13578 0.16386 Eigenvalues --- 0.17238 0.19326 0.20069 0.24775 0.27863 Eigenvalues --- 0.28025 0.29800 0.31366 0.31439 0.31836 Eigenvalues --- 0.32338 0.32465 0.33991 0.35381 0.36158 Eigenvalues --- 0.36598 0.38399 0.39061 0.40331 0.41745 Eigenvalues --- 0.43962 0.45910 0.49764 0.57434 0.68203 Eigenvalues --- 0.76430 1.18997 1.20211 Eigenvectors required to have negative eigenvalues: R4 D23 A17 D1 A7 1 -0.49324 -0.25406 -0.22751 0.21780 0.18806 D25 D24 D4 A18 D34 1 -0.18753 -0.18375 0.17969 0.14789 0.14543 RFO step: Lambda0=1.232810697D-02 Lambda=-2.79072233D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.10074701 RMS(Int)= 0.00431213 Iteration 2 RMS(Cart)= 0.00540771 RMS(Int)= 0.00094336 Iteration 3 RMS(Cart)= 0.00001809 RMS(Int)= 0.00094324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67178 0.00161 0.00000 -0.00291 -0.00239 2.66939 R2 2.61404 -0.00534 0.00000 0.00474 0.00570 2.61973 R3 2.07403 -0.00006 0.00000 0.00390 0.00390 2.07793 R4 3.99841 -0.04104 0.00000 -0.15065 -0.15065 3.84776 R5 2.07861 0.00004 0.00000 0.00427 0.00427 2.08289 R6 2.84063 -0.01377 0.00000 -0.03216 -0.03321 2.80743 R7 2.67976 -0.01351 0.00000 -0.02597 -0.02569 2.65407 R8 2.08411 -0.00112 0.00000 0.00229 0.00229 2.08640 R9 2.83622 -0.00130 0.00000 -0.01757 -0.01741 2.81881 R10 2.07798 0.00017 0.00000 -0.00301 -0.00301 2.07497 R11 2.06683 0.00065 0.00000 0.00012 0.00012 2.06696 R12 2.71671 -0.00953 0.00000 -0.03900 -0.03894 2.67777 R13 2.80659 0.00137 0.00000 0.01127 0.01140 2.81800 R14 2.07194 -0.00323 0.00000 -0.00503 -0.00503 2.06691 R15 2.81213 -0.00158 0.00000 -0.00365 -0.00381 2.80833 R16 2.10061 0.00708 0.00000 0.01909 0.01909 2.11970 R17 2.86215 0.01024 0.00000 0.01787 0.01714 2.87929 R18 2.11917 0.00210 0.00000 0.01640 0.01640 2.13557 R19 2.12294 -0.00007 0.00000 -0.00595 -0.00595 2.11699 R20 2.12972 -0.00021 0.00000 0.00255 0.00255 2.13227 R21 2.30944 -0.00087 0.00000 -0.00037 -0.00037 2.30907 R22 2.66268 -0.00197 0.00000 -0.00701 -0.00695 2.65573 R23 2.30915 -0.00198 0.00000 -0.00013 -0.00013 2.30901 R24 2.66142 0.00072 0.00000 0.00249 0.00240 2.66382 A1 2.02535 0.00474 0.00000 0.03430 0.03383 2.05918 A2 2.11491 -0.00004 0.00000 0.00327 0.00200 2.11691 A3 2.13690 -0.00550 0.00000 -0.04554 -0.04633 2.09057 A4 1.59191 0.00387 0.00000 0.10118 0.10155 1.69346 A5 2.18159 -0.01036 0.00000 -0.07118 -0.06841 2.11317 A6 2.00845 0.01160 0.00000 0.00394 0.00236 2.01081 A7 1.67302 0.02377 0.00000 -0.10135 -0.09925 1.57376 A8 1.88887 -0.04185 0.00000 -0.01202 -0.01284 1.87603 A9 1.98999 0.00334 0.00000 0.06768 0.06665 2.05663 A10 2.06595 -0.00039 0.00000 0.02475 0.02360 2.08955 A11 2.06224 0.00343 0.00000 0.03281 0.03077 2.09301 A12 2.03024 -0.00160 0.00000 -0.00532 -0.00796 2.02229 A13 2.08221 -0.00908 0.00000 -0.05113 -0.05204 2.03017 A14 2.10481 0.00507 0.00000 0.03164 0.03034 2.13515 A15 2.08905 0.00274 0.00000 0.01068 0.00992 2.09897 A16 1.61259 0.01357 0.00000 -0.06016 -0.05957 1.55302 A17 1.97206 -0.04107 0.00000 -0.02716 -0.02671 1.94534 A18 1.71912 0.01394 0.00000 0.00996 0.01032 1.72944 A19 2.14792 0.00835 0.00000 0.05713 0.05591 2.20383 A20 2.08980 -0.00401 0.00000 -0.01082 -0.01208 2.07772 A21 1.85495 0.00367 0.00000 0.00369 0.00284 1.85779 A22 2.14532 0.00201 0.00000 0.03266 0.03148 2.17680 A23 1.86107 -0.00137 0.00000 0.00462 0.00266 1.86372 A24 2.05344 0.00035 0.00000 0.02205 0.02101 2.07445 A25 1.95314 -0.00511 0.00000 0.00579 0.00481 1.95795 A26 1.94147 0.00891 0.00000 0.02571 0.02439 1.96586 A27 1.86668 -0.00364 0.00000 0.00608 0.00680 1.87349 A28 1.90644 -0.00075 0.00000 0.01458 0.01535 1.92179 A29 1.87688 0.00140 0.00000 -0.02509 -0.02483 1.85205 A30 2.00098 -0.01888 0.00000 -0.05502 -0.05749 1.94349 A31 1.93271 0.00261 0.00000 0.02388 0.02560 1.95831 A32 1.84537 0.00717 0.00000 0.00820 0.00633 1.85170 A33 1.90576 0.00538 0.00000 0.04539 0.04665 1.95242 A34 1.91323 0.00699 0.00000 -0.02895 -0.02925 1.88397 A35 1.85987 -0.00211 0.00000 0.00812 0.00797 1.86784 A36 2.35033 0.00062 0.00000 -0.00740 -0.00719 2.34314 A37 1.91435 -0.00243 0.00000 -0.00343 -0.00385 1.91050 A38 2.01841 0.00189 0.00000 0.01088 0.01108 2.02948 A39 2.34935 -0.00028 0.00000 0.00109 0.00149 2.35085 A40 1.90844 0.00140 0.00000 0.00037 -0.00044 1.90800 A41 2.02536 -0.00110 0.00000 -0.00145 -0.00104 2.02432 A42 1.88574 -0.00144 0.00000 -0.00576 -0.00668 1.87906 A43 3.80815 0.00527 0.00000 0.03179 0.03119 3.83934 A44 2.09415 0.00153 0.00000 -0.01817 -0.01899 2.07516 D1 -1.22657 0.04116 0.00000 -0.03366 -0.03415 -1.26072 D2 -2.93719 0.01050 0.00000 0.02735 0.02781 -2.90938 D3 0.70740 -0.00150 0.00000 0.00510 0.00626 0.71365 D4 1.80006 0.03314 0.00000 -0.11246 -0.11399 1.68607 D5 0.08943 0.00248 0.00000 -0.05145 -0.05202 0.03741 D6 -2.54916 -0.00952 0.00000 -0.07370 -0.07358 -2.62274 D7 0.03986 0.01180 0.00000 0.03477 0.03517 0.07503 D8 3.05309 0.00055 0.00000 -0.04343 -0.04390 3.00919 D9 -2.98518 0.01953 0.00000 0.11105 0.11038 -2.87480 D10 0.02805 0.00827 0.00000 0.03284 0.03131 0.05936 D11 -1.23985 0.00742 0.00000 0.01494 0.01496 -1.22489 D12 0.98822 0.00913 0.00000 0.03618 0.03766 1.02588 D13 2.93943 0.00692 0.00000 0.03654 0.03724 2.97667 D14 0.94823 -0.00015 0.00000 -0.05272 -0.05494 0.89329 D15 -3.10689 0.00156 0.00000 -0.03148 -0.03224 -3.13913 D16 -1.15568 -0.00065 0.00000 -0.03112 -0.03266 -1.18834 D17 3.00214 0.00153 0.00000 -0.02544 -0.02537 2.97676 D18 -1.05298 0.00324 0.00000 -0.00420 -0.00267 -1.05565 D19 0.89823 0.00103 0.00000 -0.00384 -0.00310 0.89514 D20 -0.82060 0.00221 0.00000 -0.06762 -0.06725 -0.88785 D21 -2.98633 0.00738 0.00000 -0.10561 -0.10520 -3.09153 D22 1.28895 0.00464 0.00000 -0.13131 -0.13128 1.15767 D23 0.92976 -0.01075 0.00000 0.04710 0.04755 0.97731 D24 -1.23597 -0.00558 0.00000 0.00911 0.00960 -1.22637 D25 3.03932 -0.00832 0.00000 -0.01660 -0.01648 3.02283 D26 2.76807 -0.00406 0.00000 -0.04865 -0.04924 2.71883 D27 0.60233 0.00111 0.00000 -0.08665 -0.08718 0.51515 D28 -1.40557 -0.00163 0.00000 -0.11235 -0.11327 -1.51883 D29 2.98401 -0.00589 0.00000 -0.08236 -0.08396 2.90005 D30 -0.03040 0.00508 0.00000 -0.00649 -0.00830 -0.03869 D31 -0.69176 -0.00354 0.00000 0.01867 0.01845 -0.67331 D32 2.57702 0.00743 0.00000 0.09454 0.09411 2.67113 D33 2.66272 0.00160 0.00000 -0.04020 -0.04083 2.62189 D34 0.52485 -0.00022 0.00000 -0.08185 -0.08309 0.44176 D35 -1.56930 -0.00176 0.00000 -0.06367 -0.06410 -1.63340 D36 -1.00227 0.00423 0.00000 0.06759 0.06679 -0.93547 D37 -3.14013 0.00241 0.00000 0.02594 0.02453 -3.11560 D38 1.04891 0.00087 0.00000 0.04412 0.04352 1.09242 D39 -1.95385 0.00825 0.00000 0.17137 0.17218 -1.78167 D40 1.87907 0.00702 0.00000 0.08608 0.08617 1.96524 D41 -0.04633 -0.00190 0.00000 0.10475 0.10341 0.05708 D42 -2.49659 -0.00313 0.00000 0.01946 0.01740 -2.47920 D43 2.46310 0.00783 0.00000 0.16955 0.17024 2.63335 D44 0.01284 0.00660 0.00000 0.08426 0.08423 0.09707 D45 1.09427 0.02304 0.00000 -0.02655 -0.02647 1.06780 D46 -2.06368 0.02957 0.00000 -0.02241 -0.02259 -2.08627 D47 -0.61095 -0.00030 0.00000 0.04060 0.03964 -0.57131 D48 2.51428 0.00624 0.00000 0.04474 0.04352 2.55781 D49 3.13750 -0.01488 0.00000 -0.05093 -0.05050 3.08699 D50 -0.02046 -0.00835 0.00000 -0.04679 -0.04662 -0.06708 D51 3.13073 -0.00039 0.00000 -0.09425 -0.09437 3.03636 D52 -0.00135 -0.00285 0.00000 -0.09622 -0.09654 -0.09789 D53 0.63792 -0.00236 0.00000 -0.17967 -0.17982 0.45810 D54 -2.49415 -0.00483 0.00000 -0.18164 -0.18200 -2.67615 D55 0.19456 0.00266 0.00000 0.11855 0.11816 0.31272 D56 2.37454 -0.00362 0.00000 0.14572 0.14510 2.51964 D57 -1.87721 0.00087 0.00000 0.16502 0.16410 -1.71311 D58 -1.97003 0.00360 0.00000 0.08335 0.08300 -1.88703 D59 0.20995 -0.00268 0.00000 0.11052 0.10994 0.31989 D60 2.24139 0.00181 0.00000 0.12982 0.12893 2.37033 D61 0.01976 0.00655 0.00000 -0.01344 -0.01383 0.00593 D62 -3.13474 0.01170 0.00000 -0.01033 -0.01089 3.13755 D63 -0.01146 -0.00237 0.00000 0.06718 0.06699 0.05553 D64 3.13767 -0.00432 0.00000 0.06560 0.06526 -3.08026 Item Value Threshold Converged? Maximum Force 0.041848 0.000450 NO RMS Force 0.010478 0.000300 NO Maximum Displacement 0.397998 0.001800 NO RMS Displacement 0.101095 0.001200 NO Predicted change in Energy=-1.182130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296201 0.948548 -0.463806 2 6 0 1.192588 1.393978 0.297125 3 6 0 1.612698 -1.241297 0.134806 4 6 0 2.546175 -0.414215 -0.511023 5 1 0 2.829966 1.625684 -1.146219 6 1 0 3.305627 -0.849387 -1.173990 7 6 0 -0.262690 0.735760 -0.965729 8 1 0 0.032637 1.510876 -1.678713 9 6 0 -0.179697 -0.664365 -1.167464 10 1 0 0.243330 -1.141780 -2.055967 11 1 0 1.621451 -2.328906 -0.054973 12 1 0 0.814229 2.424761 0.201144 13 6 0 1.007171 -0.811222 1.428401 14 1 0 -0.028330 -1.219315 1.567702 15 6 0 1.000772 0.702931 1.598180 16 1 0 0.084339 1.058653 2.135396 17 6 0 -1.451703 0.967176 -0.095999 18 6 0 -1.387032 -1.260794 -0.538883 19 8 0 -1.951682 1.955845 0.419376 20 8 0 -1.865973 -2.383947 -0.492774 21 8 0 -2.106783 -0.254262 0.136333 22 1 0 1.633500 -1.255257 2.257654 23 1 0 1.887830 0.984974 2.235950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412582 0.000000 3 C 2.370851 2.673484 0.000000 4 C 1.386304 2.398929 1.404471 0.000000 5 H 1.099594 2.194980 3.367841 2.155272 0.000000 6 H 2.180796 3.414938 2.175442 1.098029 2.520516 7 C 2.616320 2.036145 2.938879 3.069026 3.223207 8 H 2.629817 2.294142 3.655120 3.374514 2.849874 9 C 3.037547 2.874885 2.289418 2.814936 3.781910 10 H 3.334476 3.587228 2.585451 2.866931 3.895791 11 H 3.371073 3.764009 1.104076 2.174658 4.276693 12 H 2.194904 1.102217 3.752591 3.400970 2.552862 13 C 2.887705 2.485372 1.491649 2.507492 3.986197 14 H 3.772281 3.151874 2.178681 3.405490 4.860993 15 C 2.447499 1.485626 2.509171 2.843417 3.424785 16 H 3.414719 2.172533 3.409987 3.903013 4.316131 17 C 3.765955 2.707209 3.784333 4.250119 4.457498 18 C 4.295699 3.794886 3.074510 4.023380 5.146230 19 O 4.454118 3.196416 4.796614 5.168514 5.042247 20 O 5.331984 4.924577 3.714923 4.831896 6.209346 21 O 4.603606 3.691666 3.848217 4.700497 5.436049 22 H 3.564025 3.325135 2.122996 3.034123 4.617110 23 H 2.730710 2.099926 3.073563 3.152302 3.568921 6 7 8 9 10 6 H 0.000000 7 C 3.910109 0.000000 8 H 4.066701 1.093786 0.000000 9 C 3.490238 1.417016 2.244579 0.000000 10 H 3.200163 2.229311 2.687619 1.093761 0.000000 11 H 2.505518 3.711016 4.461478 2.693040 2.704156 12 H 4.337984 2.318205 2.231576 3.521885 4.259189 13 C 3.472290 3.120507 3.999502 2.858101 3.582393 14 H 4.332320 3.208663 4.242272 2.794999 3.634665 15 C 3.925172 2.858504 3.511138 3.303300 4.162868 16 H 4.996934 3.137143 3.841172 3.734620 4.736528 17 C 5.205205 1.491219 2.236930 2.329799 3.341003 18 C 4.753279 2.330787 3.316146 1.486102 2.230199 19 O 6.168261 2.501963 2.921899 3.538855 4.532182 20 O 5.437313 3.539318 4.492306 2.501139 2.904429 21 O 5.600473 2.365452 3.314697 2.362569 3.334201 22 H 3.838870 4.236730 5.070428 3.920239 4.533517 23 H 4.123435 3.864919 4.363817 4.310245 5.064387 11 12 13 14 15 11 H 0.000000 12 H 4.828515 0.000000 13 C 2.209322 3.466263 0.000000 14 H 2.566330 3.982045 1.121699 0.000000 15 C 3.508588 2.225131 1.523655 2.180598 0.000000 16 H 4.316941 2.477968 2.201793 2.350342 1.120263 17 C 4.506674 2.710590 3.395962 3.094291 2.992441 18 C 3.228932 4.356203 3.131218 2.507088 3.758305 19 O 5.599230 2.813854 4.174878 3.885817 3.417069 20 O 3.515227 5.548755 3.797280 2.996475 4.703098 21 O 4.270887 3.964048 3.417068 2.701872 3.565124 22 H 2.549728 4.294528 1.130095 1.799723 2.160960 23 H 4.037461 2.714046 2.157317 2.996184 1.128349 16 17 18 19 20 16 H 0.000000 17 C 2.710519 0.000000 18 C 3.833605 2.272483 0.000000 19 O 2.809815 1.221907 3.403506 0.000000 20 O 4.749998 3.399864 1.221877 4.435444 0.000000 21 O 3.243610 1.405354 1.409633 2.233549 2.233680 22 H 2.787297 4.471841 4.116341 5.152084 4.591852 23 H 1.807795 4.073179 4.844367 4.357108 5.734684 21 22 23 21 O 0.000000 22 H 4.414941 0.000000 23 H 4.679854 2.254726 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 -2.332018 -0.450809 -0.805749 2 6 0 -1.391030 -1.223609 -0.089712 3 6 0 -1.368828 1.424172 0.279444 4 6 0 -2.356194 0.916941 -0.581001 5 1 0 -2.899254 -0.876294 -1.646173 6 1 0 -2.969971 1.600237 -1.182710 7 6 0 0.264159 -0.595617 -1.095626 8 1 0 -0.081465 -1.151426 -1.971976 9 6 0 0.424742 0.809265 -1.003690 10 1 0 0.169775 1.518645 -1.796208 11 1 0 -1.186187 2.512207 0.321966 12 1 0 -1.174195 -2.265472 -0.376741 13 6 0 -0.965614 0.648833 1.488279 14 1 0 0.103591 0.833542 1.772691 15 6 0 -1.216569 -0.846338 1.336582 16 1 0 -0.423900 -1.455800 1.841775 17 6 0 1.312761 -1.198323 -0.223322 18 6 0 1.646134 1.049354 -0.191864 19 8 0 1.597525 -2.341054 0.102457 20 8 0 2.291168 2.039789 0.117900 21 8 0 2.128769 -0.180567 0.299482 22 1 0 -1.589432 1.024025 2.352685 23 1 0 -2.193925 -1.088221 1.845932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423109 0.8362041 0.6509450 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9860967584 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 0.000428 -0.013264 -0.023402 Ang= 3.08 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) = -0.415507593551E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 0.001666176 0.004009982 -0.007142426 2 6 -0.003570784 0.002235844 -0.010848215 3 6 -0.009654683 -0.004251222 -0.002257198 4 6 -0.013417516 -0.004157822 -0.000430473 5 1 0.000310842 0.001977012 0.001886309 6 1 0.000772225 0.001316772 -0.000158486 7 6 0.008381276 0.003520312 0.010521740 8 1 -0.002400131 -0.001357316 -0.005878808 9 6 0.009832168 -0.003728059 -0.000173859 10 1 0.003509385 -0.000679909 0.003796235 11 1 -0.002219417 0.002194007 -0.001111954 12 1 0.006141652 0.004491022 0.005889895 13 6 0.002513602 -0.000200583 0.002894523 14 1 -0.000212622 -0.001123495 -0.003106453 15 6 0.000946542 -0.003263974 0.003084956 16 1 -0.001481819 -0.001678283 -0.002498565 17 6 -0.006495303 0.003390713 0.000422221 18 6 0.006628774 -0.005952955 0.004206116 19 8 0.000925298 -0.001427156 -0.000353859 20 8 0.001047709 0.002618299 0.000392046 21 8 0.000064739 0.001237153 0.000230925 22 1 -0.001346975 -0.000248155 -0.001479988 23 1 -0.001941138 0.001077812 0.002115316 ------------------------------------------------------------------- Cartesian Forces: Max 0.013417516 RMS 0.004241092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029609617 RMS 0.007406870 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30124 -0.00528 0.00729 0.00843 0.01058 Eigenvalues --- 0.01174 0.01552 0.01786 0.02060 0.02212 Eigenvalues --- 0.02406 0.02523 0.02673 0.02769 0.03387 Eigenvalues --- 0.03687 0.04055 0.04163 0.04177 0.04577 Eigenvalues --- 0.05001 0.05285 0.07156 0.07713 0.08384 Eigenvalues --- 0.08562 0.08746 0.09704 0.09798 0.10013 Eigenvalues --- 0.10708 0.12763 0.13241 0.13676 0.16310 Eigenvalues --- 0.17067 0.19532 0.19884 0.24747 0.27820 Eigenvalues --- 0.27954 0.29895 0.31354 0.31437 0.31864 Eigenvalues --- 0.32325 0.32442 0.34039 0.35147 0.36110 Eigenvalues --- 0.36565 0.38261 0.38984 0.40215 0.41696 Eigenvalues --- 0.43886 0.45757 0.49440 0.56958 0.68166 Eigenvalues --- 0.76279 1.18991 1.20194 Eigenvectors required to have negative eigenvalues: R4 D23 A17 D1 D25 1 -0.55089 -0.24424 -0.22210 0.20451 -0.19322 D24 A18 A7 D31 D40 1 -0.18324 0.15337 0.15237 -0.14836 0.14794 RFO step: Lambda0=1.010815026D-02 Lambda=-2.17318432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.14590586 RMS(Int)= 0.01110147 Iteration 2 RMS(Cart)= 0.01174574 RMS(Int)= 0.00177980 Iteration 3 RMS(Cart)= 0.00014043 RMS(Int)= 0.00177539 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00177539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66939 -0.00489 0.00000 -0.02992 -0.02977 2.63963 R2 2.61973 0.00301 0.00000 0.02874 0.02895 2.64869 R3 2.07793 0.00020 0.00000 -0.00225 -0.00225 2.07568 R4 3.84776 -0.02276 0.00000 0.09395 0.09395 3.94170 R5 2.08289 0.00158 0.00000 0.01257 0.01257 2.09545 R6 2.80743 0.00396 0.00000 0.01858 0.01900 2.82643 R7 2.65407 0.00117 0.00000 -0.01396 -0.01387 2.64019 R8 2.08640 -0.00199 0.00000 -0.00804 -0.00804 2.07836 R9 2.81881 -0.00377 0.00000 -0.01334 -0.01383 2.80498 R10 2.07497 0.00011 0.00000 0.00491 0.00491 2.07988 R11 2.06696 0.00222 0.00000 0.00978 0.00978 2.07673 R12 2.67777 0.00327 0.00000 -0.00063 0.00142 2.67920 R13 2.81800 0.00176 0.00000 0.01250 0.01276 2.83076 R14 2.06691 -0.00143 0.00000 -0.00642 -0.00642 2.06049 R15 2.80833 -0.00169 0.00000 -0.01162 -0.01066 2.79766 R16 2.11970 0.00022 0.00000 0.01408 0.01408 2.13378 R17 2.87929 0.00123 0.00000 -0.00693 -0.00729 2.87200 R18 2.13557 -0.00174 0.00000 -0.00861 -0.00861 2.12696 R19 2.11699 -0.00052 0.00000 -0.00230 -0.00230 2.11469 R20 2.13227 -0.00006 0.00000 -0.00052 -0.00052 2.13175 R21 2.30907 -0.00168 0.00000 -0.00332 -0.00332 2.30575 R22 2.65573 0.00092 0.00000 0.00168 -0.00020 2.65553 R23 2.30901 -0.00280 0.00000 -0.00068 -0.00068 2.30833 R24 2.66382 0.00464 0.00000 0.00527 0.00381 2.66763 A1 2.05918 -0.01081 0.00000 -0.03661 -0.03814 2.02104 A2 2.11691 0.00435 0.00000 0.01302 0.01337 2.13029 A3 2.09057 0.00555 0.00000 0.01594 0.01607 2.10664 A4 1.69346 -0.01463 0.00000 -0.10427 -0.10363 1.58983 A5 2.11317 -0.00296 0.00000 -0.00566 -0.00258 2.11059 A6 2.01081 0.01254 0.00000 0.06020 0.05867 2.06948 A7 1.57376 0.02476 0.00000 0.10221 0.10257 1.67633 A8 1.87603 -0.01860 0.00000 -0.00521 -0.00281 1.87321 A9 2.05663 -0.00624 0.00000 -0.05325 -0.05430 2.00233 A10 2.08955 -0.00050 0.00000 0.02657 0.02419 2.11374 A11 2.09301 0.00235 0.00000 0.03258 0.02714 2.12015 A12 2.02229 -0.00101 0.00000 -0.00295 -0.00566 2.01663 A13 2.03017 0.00415 0.00000 0.05218 0.05088 2.08105 A14 2.13515 -0.00351 0.00000 -0.05155 -0.05090 2.08425 A15 2.09897 -0.00118 0.00000 0.00067 0.00129 2.10025 A16 1.55302 0.01477 0.00000 0.07602 0.07741 1.63044 A17 1.94534 -0.02961 0.00000 -0.03390 -0.03530 1.91004 A18 1.72944 0.00952 0.00000 -0.07388 -0.07590 1.65354 A19 2.20383 -0.00034 0.00000 -0.01452 -0.01537 2.18846 A20 2.07772 -0.00103 0.00000 0.03083 0.03160 2.10932 A21 1.85779 0.00427 0.00000 -0.00299 -0.00291 1.85488 A22 2.17680 0.00214 0.00000 0.06144 0.05081 2.22761 A23 1.86372 -0.00250 0.00000 0.00910 0.00629 1.87001 A24 2.07445 0.00143 0.00000 0.05677 0.04534 2.11979 A25 1.95795 -0.00641 0.00000 -0.06209 -0.06124 1.89671 A26 1.96586 0.00017 0.00000 0.00854 0.00657 1.97243 A27 1.87349 0.00027 0.00000 0.02833 0.02915 1.90264 A28 1.92179 0.00200 0.00000 0.01007 0.00991 1.93170 A29 1.85205 0.00269 0.00000 -0.02381 -0.02455 1.82750 A30 1.94349 -0.00522 0.00000 0.00664 0.00568 1.94917 A31 1.95831 0.00397 0.00000 -0.00385 -0.00392 1.95439 A32 1.85170 -0.00043 0.00000 -0.01904 -0.01845 1.83325 A33 1.95242 -0.00498 0.00000 0.00050 0.00138 1.95380 A34 1.88397 0.00811 0.00000 -0.00420 -0.00454 1.87943 A35 1.86784 -0.00073 0.00000 0.01936 0.01922 1.88706 A36 2.34314 0.00226 0.00000 0.00711 0.00647 2.34962 A37 1.91050 -0.00456 0.00000 -0.00996 -0.00930 1.90121 A38 2.02948 0.00235 0.00000 0.00323 0.00260 2.03208 A39 2.35085 0.00022 0.00000 0.01124 0.00993 2.36078 A40 1.90800 0.00030 0.00000 -0.00963 -0.00803 1.89997 A41 2.02432 -0.00053 0.00000 -0.00189 -0.00319 2.02113 A42 1.87906 0.00244 0.00000 0.00933 0.00820 1.88726 A43 3.83934 0.00044 0.00000 0.03687 0.03573 3.87507 A44 2.07516 0.00237 0.00000 0.07470 0.07442 2.14959 D1 -1.26072 0.02437 0.00000 -0.02253 -0.02103 -1.28174 D2 -2.90938 0.00465 0.00000 -0.07814 -0.07780 -2.98718 D3 0.71365 -0.00117 0.00000 -0.06725 -0.06750 0.64616 D4 1.68607 0.01965 0.00000 -0.06550 -0.06429 1.62178 D5 0.03741 -0.00008 0.00000 -0.12111 -0.12106 -0.08365 D6 -2.62274 -0.00589 0.00000 -0.11022 -0.11076 -2.73350 D7 0.07503 0.00236 0.00000 -0.02023 -0.01997 0.05506 D8 3.00919 -0.00061 0.00000 -0.01235 -0.01246 2.99673 D9 -2.87480 0.00711 0.00000 0.02228 0.02286 -2.85194 D10 0.05936 0.00414 0.00000 0.03016 0.03037 0.08973 D11 -1.22489 0.00099 0.00000 -0.09098 -0.08997 -1.31485 D12 1.02588 -0.00087 0.00000 -0.07983 -0.08025 0.94564 D13 2.97667 -0.00118 0.00000 -0.13034 -0.12658 2.85010 D14 0.89329 0.00047 0.00000 -0.08995 -0.09173 0.80156 D15 -3.13913 -0.00139 0.00000 -0.07880 -0.08200 3.06205 D16 -1.18834 -0.00170 0.00000 -0.12931 -0.12833 -1.31667 D17 2.97676 -0.00054 0.00000 -0.11042 -0.11098 2.86579 D18 -1.05565 -0.00241 0.00000 -0.09926 -0.10126 -1.15691 D19 0.89514 -0.00272 0.00000 -0.14978 -0.14759 0.74755 D20 -0.88785 0.00084 0.00000 0.04791 0.04915 -0.83870 D21 -3.09153 0.00851 0.00000 0.04499 0.04588 -3.04565 D22 1.15767 0.00755 0.00000 0.03518 0.03589 1.19357 D23 0.97731 -0.02175 0.00000 -0.05206 -0.05139 0.92592 D24 -1.22637 -0.01408 0.00000 -0.05498 -0.05466 -1.28103 D25 3.02283 -0.01504 0.00000 -0.06479 -0.06465 2.95819 D26 2.71883 -0.00550 0.00000 0.04597 0.04624 2.76507 D27 0.51515 0.00216 0.00000 0.04305 0.04297 0.55812 D28 -1.51883 0.00120 0.00000 0.03324 0.03299 -1.48584 D29 2.90005 -0.00294 0.00000 -0.01814 -0.01872 2.88133 D30 -0.03869 0.00027 0.00000 -0.01904 -0.01978 -0.05847 D31 -0.67331 -0.00102 0.00000 0.12805 0.12914 -0.54417 D32 2.67113 0.00220 0.00000 0.12714 0.12808 2.79921 D33 2.62189 -0.00180 0.00000 -0.16640 -0.16589 2.45600 D34 0.44176 0.00047 0.00000 -0.13738 -0.13714 0.30462 D35 -1.63340 -0.00190 0.00000 -0.21208 -0.21156 -1.84496 D36 -0.93547 0.00013 0.00000 -0.01899 -0.01917 -0.95464 D37 -3.11560 0.00241 0.00000 0.01003 0.00959 -3.10601 D38 1.09242 0.00004 0.00000 -0.06467 -0.06484 1.02759 D39 -1.78167 0.00383 0.00000 0.14444 0.14556 -1.63611 D40 1.96524 0.00188 0.00000 -0.07574 -0.07637 1.88886 D41 0.05708 -0.00170 0.00000 0.21118 0.21203 0.26911 D42 -2.47920 -0.00365 0.00000 -0.00900 -0.00991 -2.48910 D43 2.63335 0.00338 0.00000 0.24597 0.24735 2.88069 D44 0.09707 0.00144 0.00000 0.02579 0.02541 0.12248 D45 1.06780 0.01844 0.00000 0.03610 0.03545 1.10325 D46 -2.08627 0.02363 0.00000 0.07567 0.07524 -2.01103 D47 -0.57131 -0.00389 0.00000 -0.01633 -0.01574 -0.58705 D48 2.55781 0.00129 0.00000 0.02323 0.02405 2.58186 D49 3.08699 -0.00863 0.00000 -0.03171 -0.03170 3.05529 D50 -0.06708 -0.00345 0.00000 0.00786 0.00809 -0.05899 D51 3.03636 0.00043 0.00000 -0.10223 -0.10202 2.93434 D52 -0.09789 0.00135 0.00000 -0.05039 -0.04997 -0.14786 D53 0.45810 -0.00179 0.00000 -0.31033 -0.31070 0.14740 D54 -2.67615 -0.00086 0.00000 -0.25850 -0.25865 -2.93481 D55 0.31272 -0.00615 0.00000 0.02542 0.02579 0.33851 D56 2.51964 -0.00886 0.00000 0.02592 0.02614 2.54578 D57 -1.71311 -0.00757 0.00000 0.04723 0.04761 -1.66550 D58 -1.88703 0.00064 0.00000 0.09312 0.09365 -1.79338 D59 0.31989 -0.00208 0.00000 0.09362 0.09401 0.41389 D60 2.37033 -0.00079 0.00000 0.11494 0.11547 2.48579 D61 0.00593 0.00413 0.00000 -0.03894 -0.03904 -0.03311 D62 3.13755 0.00828 0.00000 -0.00728 -0.00736 3.13019 D63 0.05553 -0.00324 0.00000 0.05468 0.05471 0.11023 D64 -3.08026 -0.00251 0.00000 0.09560 0.09532 -2.98494 Item Value Threshold Converged? Maximum Force 0.029610 0.000450 NO RMS Force 0.007407 0.000300 NO Maximum Displacement 0.493386 0.001800 NO RMS Displacement 0.150727 0.001200 NO Predicted change in Energy=-1.152290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.238017 0.934348 -0.527473 2 6 0 1.235493 1.433733 0.307210 3 6 0 1.493518 -1.244666 0.198438 4 6 0 2.379567 -0.460012 -0.543997 5 1 0 2.724875 1.556544 -1.290582 6 1 0 3.053360 -0.926336 -1.278789 7 6 0 -0.243026 0.778620 -1.010220 8 1 0 -0.053376 1.587851 -1.729172 9 6 0 -0.067694 -0.604810 -1.266053 10 1 0 0.481173 -1.065578 -2.087840 11 1 0 1.412799 -2.327965 0.026521 12 1 0 0.951178 2.505144 0.278452 13 6 0 0.894234 -0.750952 1.463486 14 1 0 -0.183236 -1.085715 1.507904 15 6 0 0.994396 0.757511 1.619332 16 1 0 0.107315 1.182632 2.152828 17 6 0 -1.354270 0.883308 -0.011172 18 6 0 -1.163019 -1.319197 -0.572025 19 8 0 -1.864376 1.801042 0.610376 20 8 0 -1.604884 -2.457843 -0.590524 21 8 0 -1.861042 -0.402409 0.243457 22 1 0 1.390382 -1.268890 2.330904 23 1 0 1.913243 0.978080 2.235466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396831 0.000000 3 C 2.414400 2.692996 0.000000 4 C 1.401624 2.370596 1.397130 0.000000 5 H 1.098405 2.187757 3.402968 2.177871 0.000000 6 H 2.165966 3.374902 2.171782 1.100625 2.504543 7 C 2.532364 2.085860 2.927477 2.937612 3.080942 8 H 2.668638 2.414909 3.759217 3.393758 2.812832 9 C 2.868939 2.886019 2.234173 2.555664 3.531358 10 H 3.085604 3.542854 2.506787 2.520726 3.541940 11 H 3.410364 3.776320 1.099822 2.179307 4.306474 12 H 2.184690 1.108866 3.789671 3.392472 2.551022 13 C 2.934265 2.495252 1.484332 2.514130 4.032453 14 H 3.753116 3.130826 2.133418 3.342119 4.823916 15 C 2.487295 1.495683 2.505349 2.842718 3.478593 16 H 3.433009 2.177646 3.410715 3.890280 4.341487 17 C 3.629560 2.666685 3.561194 4.003742 4.327767 18 C 4.080134 3.755600 2.767012 3.645394 4.888959 19 O 4.344592 3.136241 4.552085 4.945299 4.973393 20 O 5.126288 4.900820 3.419701 4.457504 5.945772 21 O 4.379902 3.600557 3.458973 4.313486 5.217413 22 H 3.707164 3.379867 2.135097 3.146081 4.783211 23 H 2.782306 2.094072 3.044052 3.164014 3.664203 6 7 8 9 10 6 H 0.000000 7 C 3.720909 0.000000 8 H 4.021914 1.098960 0.000000 9 C 3.137598 1.417769 2.241081 0.000000 10 H 2.700018 2.255392 2.730397 1.090365 0.000000 11 H 2.521872 3.669804 4.534947 2.613785 2.632883 12 H 4.315000 2.463267 2.425100 3.618758 4.309326 13 C 3.494662 3.122847 4.069525 2.897766 3.589084 14 H 4.273946 3.133731 4.200414 2.817704 3.656668 15 C 3.933672 2.906235 3.605519 3.362944 4.162952 16 H 4.990283 3.207934 3.906398 3.861907 4.814300 17 C 4.930403 1.497973 2.267208 2.333345 3.388150 18 C 4.293216 2.332217 3.319823 1.480459 2.250641 19 O 5.932256 2.510070 2.966252 3.540786 4.582518 20 O 4.951612 3.536312 4.480105 2.500605 2.920958 21 O 5.171371 2.363157 3.334674 2.352803 3.370565 22 H 3.989076 4.245401 5.170070 3.937650 4.515894 23 H 4.156520 3.901763 4.467412 4.323226 4.991827 11 12 13 14 15 11 H 0.000000 12 H 4.861636 0.000000 13 C 2.195620 3.465503 0.000000 14 H 2.506992 3.961403 1.129150 0.000000 15 C 3.497466 2.203190 1.519796 2.190140 0.000000 16 H 4.306944 2.444264 2.198450 2.376078 1.119045 17 C 4.239147 2.833607 3.146616 2.748811 2.861923 18 C 2.830319 4.451822 2.949321 2.310972 3.710687 19 O 5.303721 2.921177 3.853621 3.459068 3.206170 20 O 3.082860 5.649762 3.657599 2.882225 4.688094 21 O 3.804321 4.045203 3.033397 2.209245 3.375199 22 H 2.536203 4.318425 1.125538 1.785261 2.183905 23 H 4.007471 2.662216 2.150322 3.030482 1.128074 16 17 18 19 20 16 H 0.000000 17 C 2.628445 0.000000 18 C 3.911230 2.280824 0.000000 19 O 2.578595 1.220149 3.409672 0.000000 20 O 4.869360 3.400257 1.221517 4.432561 0.000000 21 O 3.167409 1.405248 1.411647 2.233794 2.232925 22 H 2.772712 4.201237 3.866443 4.793552 4.349709 23 H 1.819353 3.966485 4.756351 4.193874 5.671773 21 22 23 21 O 0.000000 22 H 3.959795 0.000000 23 H 4.485429 2.308976 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 -2.286099 -0.089985 -0.833942 2 6 0 -1.556146 -1.081383 -0.174068 3 6 0 -1.018386 1.468415 0.505319 4 6 0 -2.016909 1.228519 -0.441979 5 1 0 -2.855489 -0.297568 -1.750018 6 1 0 -2.452952 2.062083 -1.013304 7 6 0 0.168891 -0.569375 -1.229012 8 1 0 -0.175655 -1.050101 -2.155243 9 6 0 0.425931 0.815723 -1.069315 10 1 0 0.115708 1.630299 -1.724390 11 1 0 -0.612197 2.478807 0.659359 12 1 0 -1.591755 -2.136449 -0.513409 13 6 0 -0.712589 0.485709 1.574907 14 1 0 0.406050 0.450627 1.724565 15 6 0 -1.258445 -0.901818 1.280648 16 1 0 -0.587845 -1.706988 1.673405 17 6 0 1.100392 -1.279644 -0.295339 18 6 0 1.608206 0.941297 -0.187149 19 8 0 1.261209 -2.443457 0.033965 20 8 0 2.359510 1.849743 0.132809 21 8 0 1.929507 -0.332550 0.329403 22 1 0 -1.119739 0.868525 2.551901 23 1 0 -2.257024 -0.993869 1.797289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2156020 0.9175607 0.7093476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.8374384991 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997797 -0.037284 -0.011040 0.053751 Ang= -7.61 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) = -0.419317297882E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.000104617 -0.010281261 0.002487168 2 6 -0.000432516 0.015112788 0.001521651 3 6 0.005218389 0.006297287 -0.008439369 4 6 0.004035523 -0.002059276 -0.000116101 5 1 0.001781241 0.000521583 0.002540988 6 1 0.000040434 -0.000717179 0.000869591 7 6 -0.005130260 -0.004625939 0.003027272 8 1 0.000131150 -0.002676524 0.003415329 9 6 -0.003715760 0.003337052 0.005482997 10 1 -0.002295885 0.001524845 -0.001553059 11 1 0.001960374 -0.001469679 -0.000712632 12 1 0.002137760 -0.002551493 -0.000256826 13 6 -0.005637602 -0.003005231 0.002585758 14 1 0.002302253 0.001507002 0.004154710 15 6 0.008061040 -0.004081941 -0.005687460 16 1 -0.001279662 -0.001356723 -0.001621498 17 6 0.000742598 -0.000150946 -0.006772479 18 6 -0.002249877 -0.001155831 -0.005149607 19 8 -0.001613481 0.001066618 -0.000091974 20 8 0.002615274 0.000381691 0.002307403 21 8 -0.006604370 0.000637276 -0.000545325 22 1 0.002375057 0.002084932 -0.000722390 23 1 -0.002337061 0.001660950 0.003275853 ------------------------------------------------------------------- Cartesian Forces: Max 0.015112788 RMS 0.003868589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013290188 RMS 0.003551958 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30471 0.00120 0.00768 0.00924 0.01072 Eigenvalues --- 0.01182 0.01510 0.02037 0.02164 0.02381 Eigenvalues --- 0.02382 0.02516 0.02672 0.02889 0.03422 Eigenvalues --- 0.03672 0.04066 0.04144 0.04241 0.04702 Eigenvalues --- 0.05147 0.05493 0.07215 0.07875 0.08252 Eigenvalues --- 0.08579 0.08739 0.09649 0.09714 0.09989 Eigenvalues --- 0.10546 0.13064 0.13091 0.15047 0.16438 Eigenvalues --- 0.16946 0.19574 0.20172 0.24723 0.27771 Eigenvalues --- 0.28023 0.29957 0.31354 0.31440 0.31985 Eigenvalues --- 0.32332 0.32433 0.34205 0.35019 0.36089 Eigenvalues --- 0.36539 0.38215 0.38986 0.40234 0.41722 Eigenvalues --- 0.43883 0.45718 0.49277 0.56983 0.68160 Eigenvalues --- 0.76196 1.18990 1.20185 Eigenvectors required to have negative eigenvalues: R4 D23 A17 D1 D25 1 0.54892 0.23876 0.21633 -0.20554 0.18507 D24 D31 A18 D40 D4 1 0.17738 0.15673 -0.15409 -0.15368 -0.15308 RFO step: Lambda0=7.658809816D-04 Lambda=-1.18519400D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09164597 RMS(Int)= 0.00273638 Iteration 2 RMS(Cart)= 0.00484527 RMS(Int)= 0.00066259 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00066256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63963 0.00612 0.00000 0.01020 0.01016 2.64979 R2 2.64869 -0.00315 0.00000 -0.01119 -0.01101 2.63768 R3 2.07568 -0.00068 0.00000 -0.00021 -0.00021 2.07547 R4 3.94170 0.01329 0.00000 0.06023 0.06023 4.00194 R5 2.09545 -0.00301 0.00000 -0.00831 -0.00831 2.08714 R6 2.82643 -0.00225 0.00000 0.00374 0.00353 2.82996 R7 2.64019 -0.00661 0.00000 0.00034 0.00054 2.64074 R8 2.07836 0.00142 0.00000 0.00393 0.00393 2.08229 R9 2.80498 0.00747 0.00000 0.01039 0.01046 2.81544 R10 2.07988 -0.00025 0.00000 -0.00063 -0.00063 2.07925 R11 2.07673 -0.00418 0.00000 -0.00414 -0.00414 2.07259 R12 2.67920 -0.00504 0.00000 -0.00652 -0.00622 2.67298 R13 2.83076 -0.00039 0.00000 -0.00653 -0.00623 2.82452 R14 2.06049 -0.00063 0.00000 0.00177 0.00177 2.06226 R15 2.79766 0.00005 0.00000 0.00457 0.00440 2.80207 R16 2.13378 -0.00248 0.00000 -0.01095 -0.01095 2.12284 R17 2.87200 0.00074 0.00000 -0.00095 -0.00112 2.87087 R18 2.12696 -0.00047 0.00000 -0.00428 -0.00428 2.12267 R19 2.11469 -0.00027 0.00000 0.00235 0.00235 2.11704 R20 2.13175 0.00021 0.00000 0.00003 0.00003 2.13178 R21 2.30575 0.00143 0.00000 0.00055 0.00055 2.30630 R22 2.65553 0.00106 0.00000 0.00503 0.00494 2.66047 R23 2.30833 -0.00134 0.00000 -0.00184 -0.00184 2.30650 R24 2.66763 0.00062 0.00000 0.00734 0.00699 2.67462 A1 2.02104 0.00807 0.00000 0.01951 0.01900 2.04004 A2 2.13029 -0.00433 0.00000 -0.01645 -0.01672 2.11356 A3 2.10664 -0.00321 0.00000 0.00676 0.00653 2.11317 A4 1.58983 0.01023 0.00000 0.07102 0.07020 1.66004 A5 2.11059 0.00041 0.00000 0.00619 0.00434 2.11494 A6 2.06948 -0.00817 0.00000 -0.03283 -0.03205 2.03743 A7 1.67633 -0.00621 0.00000 0.02462 0.02426 1.70059 A8 1.87321 -0.00065 0.00000 -0.05926 -0.05846 1.81475 A9 2.00233 0.00600 0.00000 0.00890 0.00909 2.01142 A10 2.11374 -0.00159 0.00000 -0.02056 -0.02108 2.09266 A11 2.12015 -0.00084 0.00000 -0.00603 -0.00640 2.11375 A12 2.01663 0.00185 0.00000 0.01103 0.01006 2.02669 A13 2.08105 -0.00292 0.00000 -0.00720 -0.00731 2.07374 A14 2.08425 0.00231 0.00000 0.01055 0.01039 2.09464 A15 2.10025 0.00075 0.00000 0.00180 0.00166 2.10192 A16 1.63044 -0.00689 0.00000 -0.05668 -0.05567 1.57476 A17 1.91004 0.00309 0.00000 -0.02127 -0.02508 1.88496 A18 1.65354 0.00947 0.00000 0.15688 0.15735 1.81089 A19 2.18846 0.00239 0.00000 -0.00933 -0.01149 2.17697 A20 2.10932 -0.00233 0.00000 -0.03205 -0.03125 2.07807 A21 1.85488 -0.00246 0.00000 0.00875 0.00798 1.86286 A22 2.22761 -0.00140 0.00000 -0.01122 -0.01197 2.21564 A23 1.87001 0.00312 0.00000 -0.00114 -0.00112 1.86889 A24 2.11979 -0.00225 0.00000 -0.00713 -0.00773 2.11206 A25 1.89671 0.00401 0.00000 0.01620 0.01611 1.91282 A26 1.97243 -0.00001 0.00000 -0.01119 -0.01125 1.96118 A27 1.90264 -0.00086 0.00000 -0.00944 -0.00940 1.89324 A28 1.93170 -0.00169 0.00000 -0.00734 -0.00704 1.92465 A29 1.82750 -0.00018 0.00000 0.01706 0.01711 1.84461 A30 1.94917 0.00174 0.00000 0.02024 0.01995 1.96912 A31 1.95439 -0.00220 0.00000 -0.01443 -0.01421 1.94018 A32 1.83325 0.00237 0.00000 0.01641 0.01607 1.84932 A33 1.95380 0.00175 0.00000 -0.01490 -0.01465 1.93915 A34 1.87943 -0.00324 0.00000 0.00733 0.00677 1.88620 A35 1.88706 -0.00056 0.00000 -0.01285 -0.01277 1.87428 A36 2.34962 -0.00133 0.00000 0.00024 -0.00006 2.34955 A37 1.90121 0.00332 0.00000 -0.00071 -0.00041 1.90080 A38 2.03208 -0.00196 0.00000 0.00106 0.00075 2.03284 A39 2.36078 -0.00015 0.00000 -0.00366 -0.00354 2.35723 A40 1.89997 -0.00011 0.00000 0.00202 0.00174 1.90172 A41 2.02113 0.00021 0.00000 0.00117 0.00128 2.02241 A42 1.88726 -0.00343 0.00000 -0.00207 -0.00239 1.88487 A43 3.87507 -0.00086 0.00000 -0.02063 -0.02065 3.85442 A44 2.14959 -0.00220 0.00000 -0.01844 -0.01866 2.13093 D1 -1.28174 -0.00277 0.00000 0.04170 0.04240 -1.23934 D2 -2.98718 -0.00175 0.00000 -0.03086 -0.03047 -3.01765 D3 0.64616 0.00067 0.00000 0.00738 0.00746 0.65361 D4 1.62178 -0.00063 0.00000 0.08849 0.08876 1.71054 D5 -0.08365 0.00038 0.00000 0.01593 0.01588 -0.06776 D6 -2.73350 0.00281 0.00000 0.05417 0.05381 -2.67969 D7 0.05506 -0.00036 0.00000 -0.00184 -0.00155 0.05351 D8 2.99673 0.00051 0.00000 0.02725 0.02732 3.02405 D9 -2.85194 -0.00227 0.00000 -0.04450 -0.04448 -2.89642 D10 0.08973 -0.00141 0.00000 -0.01541 -0.01561 0.07412 D11 -1.31485 -0.00004 0.00000 0.02150 0.01945 -1.29540 D12 0.94564 0.00029 0.00000 -0.02553 -0.02631 0.91932 D13 2.85010 0.00209 0.00000 0.04256 0.04200 2.89209 D14 0.80156 0.00122 0.00000 0.03951 0.03933 0.84089 D15 3.06205 0.00155 0.00000 -0.00752 -0.00643 3.05562 D16 -1.31667 0.00335 0.00000 0.06057 0.06188 -1.25480 D17 2.86579 0.00500 0.00000 0.04223 0.04170 2.90749 D18 -1.15691 0.00533 0.00000 -0.00480 -0.00406 -1.16097 D19 0.74755 0.00713 0.00000 0.06329 0.06425 0.81180 D20 -0.83870 0.00055 0.00000 0.00068 0.00052 -0.83818 D21 -3.04565 -0.00144 0.00000 0.01596 0.01568 -3.02997 D22 1.19357 -0.00105 0.00000 0.02892 0.02877 1.22233 D23 0.92592 0.00911 0.00000 0.03653 0.03694 0.96286 D24 -1.28103 0.00712 0.00000 0.05181 0.05211 -1.22893 D25 2.95819 0.00750 0.00000 0.06477 0.06519 3.02338 D26 2.76507 0.00406 0.00000 0.03644 0.03663 2.80170 D27 0.55812 0.00207 0.00000 0.05172 0.05179 0.60991 D28 -1.48584 0.00246 0.00000 0.06468 0.06487 -1.42097 D29 2.88133 0.00123 0.00000 0.03425 0.03343 2.91475 D30 -0.05847 0.00019 0.00000 0.00388 0.00342 -0.05506 D31 -0.54417 -0.00092 0.00000 -0.03024 -0.03029 -0.57446 D32 2.79921 -0.00197 0.00000 -0.06061 -0.06030 2.73891 D33 2.45600 0.00193 0.00000 0.03343 0.03339 2.48938 D34 0.30462 0.00117 0.00000 0.03867 0.03847 0.34310 D35 -1.84496 0.00338 0.00000 0.05711 0.05713 -1.78783 D36 -0.95464 -0.00061 0.00000 -0.03238 -0.03272 -0.98736 D37 -3.10601 -0.00137 0.00000 -0.02714 -0.02763 -3.13364 D38 1.02759 0.00083 0.00000 -0.00870 -0.00898 1.01861 D39 -1.63611 0.00610 0.00000 0.08415 0.08384 -1.55228 D40 1.88886 0.00792 0.00000 0.13957 0.13871 2.02757 D41 0.26911 0.00081 0.00000 -0.01817 -0.01817 0.25094 D42 -2.48910 0.00263 0.00000 0.03725 0.03670 -2.45241 D43 2.88069 -0.00464 0.00000 -0.08776 -0.08754 2.79315 D44 0.12248 -0.00282 0.00000 -0.03234 -0.03267 0.08981 D45 1.10325 -0.00256 0.00000 0.00460 0.00259 1.10583 D46 -2.01103 -0.00406 0.00000 -0.02384 -0.02626 -2.03729 D47 -0.58705 0.00011 0.00000 -0.01977 -0.01912 -0.60617 D48 2.58186 -0.00139 0.00000 -0.04821 -0.04797 2.53389 D49 3.05529 0.00351 0.00000 0.03838 0.03922 3.09451 D50 -0.05899 0.00201 0.00000 0.00994 0.01037 -0.04862 D51 2.93434 0.00148 0.00000 0.03424 0.03441 2.96875 D52 -0.14786 0.00257 0.00000 0.04499 0.04499 -0.10287 D53 0.14740 0.00304 0.00000 0.08671 0.08660 0.23399 D54 -2.93481 0.00413 0.00000 0.09746 0.09718 -2.83763 D55 0.33851 0.00322 0.00000 -0.01212 -0.01220 0.32630 D56 2.54578 0.00305 0.00000 -0.02715 -0.02713 2.51865 D57 -1.66550 0.00134 0.00000 -0.04696 -0.04697 -1.71247 D58 -1.79338 -0.00074 0.00000 -0.01977 -0.01994 -1.81332 D59 0.41389 -0.00091 0.00000 -0.03480 -0.03487 0.37903 D60 2.48579 -0.00262 0.00000 -0.05461 -0.05470 2.43109 D61 -0.03311 -0.00018 0.00000 0.01774 0.01741 -0.01569 D62 3.13019 -0.00136 0.00000 -0.00485 -0.00552 3.12468 D63 0.11023 -0.00180 0.00000 -0.03838 -0.03819 0.07204 D64 -2.98494 -0.00094 0.00000 -0.02978 -0.02970 -3.01464 Item Value Threshold Converged? Maximum Force 0.013290 0.000450 NO RMS Force 0.003552 0.000300 NO Maximum Displacement 0.419479 0.001800 NO RMS Displacement 0.089476 0.001200 NO Predicted change in Energy=-6.604761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300809 0.930446 -0.519943 2 6 0 1.282490 1.441595 0.297334 3 6 0 1.546514 -1.246731 0.167274 4 6 0 2.447766 -0.457226 -0.551893 5 1 0 2.828992 1.573115 -1.237053 6 1 0 3.154069 -0.919789 -1.257453 7 6 0 -0.303412 0.772089 -0.936145 8 1 0 -0.079471 1.563863 -1.661299 9 6 0 -0.120788 -0.610781 -1.170811 10 1 0 0.451319 -1.068974 -1.979324 11 1 0 1.505703 -2.333567 -0.009661 12 1 0 1.027035 2.516072 0.288006 13 6 0 0.956438 -0.768191 1.448881 14 1 0 -0.113935 -1.101906 1.518654 15 6 0 1.048337 0.740694 1.599858 16 1 0 0.145768 1.149505 2.122626 17 6 0 -1.511177 0.905077 -0.065703 18 6 0 -1.274532 -1.312519 -0.558354 19 8 0 -2.086354 1.841478 0.465144 20 8 0 -1.703828 -2.454784 -0.584164 21 8 0 -2.061143 -0.372872 0.149822 22 1 0 1.488905 -1.276183 2.297504 23 1 0 1.945119 0.974031 2.243228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402209 0.000000 3 C 2.404440 2.704390 0.000000 4 C 1.395798 2.384235 1.397417 0.000000 5 H 1.098292 2.182500 3.401237 2.176479 0.000000 6 H 2.166874 3.390620 2.172780 1.100293 2.514092 7 C 2.642020 2.117734 2.952185 3.037738 3.247175 8 H 2.714709 2.388751 3.726520 3.420893 2.939256 9 C 2.943322 2.887367 2.230426 2.646528 3.670829 10 H 3.089998 3.489552 2.416389 2.529347 3.631105 11 H 3.397994 3.794196 1.101900 2.168445 4.303457 12 H 2.188491 1.104466 3.800411 3.400649 2.542051 13 C 2.927281 2.513071 1.489868 2.514727 4.025222 14 H 3.757303 3.148179 2.145762 3.356351 4.838438 15 C 2.469464 1.497552 2.500067 2.832569 3.451336 16 H 3.416923 2.170057 3.395209 3.877349 4.320483 17 C 3.839038 2.867791 3.746202 4.214912 4.544821 18 C 4.220834 3.854311 2.913617 3.819303 5.062255 19 O 4.587764 3.396643 4.777394 5.184270 5.208658 20 O 5.244143 4.987676 3.548067 4.607279 6.098909 21 O 4.601506 3.807090 3.712025 4.563966 5.442766 22 H 3.669661 3.380771 2.131213 3.115954 4.733648 23 H 2.786312 2.108127 3.065984 3.180228 3.640397 6 7 8 9 10 6 H 0.000000 7 C 3.862625 0.000000 8 H 4.097243 1.096770 0.000000 9 C 3.290544 1.414479 2.229655 0.000000 10 H 2.801466 2.246632 2.704572 1.091302 0.000000 11 H 2.504569 3.711654 4.520027 2.638509 2.567196 12 H 4.326414 2.511994 2.435334 3.636325 4.280747 13 C 3.489529 3.106129 4.023034 2.836896 3.478248 14 H 4.291829 3.094155 4.149652 2.733948 3.543508 15 C 3.918614 2.873939 3.547493 3.296960 4.054858 16 H 4.975620 3.114528 3.813202 3.743846 4.673436 17 C 5.149264 1.494674 2.242701 2.335010 3.377901 18 C 4.500610 2.330535 3.304275 1.482790 2.248785 19 O 6.168790 2.507207 2.937075 3.543074 4.570114 20 O 5.138939 3.535218 4.466350 2.500104 2.917465 21 O 5.429363 2.362177 3.310306 2.359163 3.366050 22 H 3.941765 4.226619 5.118378 3.881118 4.405767 23 H 4.159674 3.899370 4.437589 4.293631 4.922932 11 12 13 14 15 11 H 0.000000 12 H 4.882288 0.000000 13 C 2.208945 3.484107 0.000000 14 H 2.544792 3.988242 1.123358 0.000000 15 C 3.500116 2.207573 1.519201 2.180056 0.000000 16 H 4.304401 2.451524 2.188305 2.345439 1.120287 17 C 4.426457 3.027034 3.344086 2.913838 3.058141 18 C 3.012194 4.546609 3.050002 2.388578 3.777470 19 O 5.528048 3.190557 4.127553 3.696461 3.510782 20 O 3.262796 5.738268 3.748985 2.963087 4.749258 21 O 4.073346 4.231069 3.309022 2.489339 3.607146 22 H 2.537982 4.316551 1.123271 1.790552 2.179129 23 H 4.026016 2.653990 2.154951 3.012346 1.128091 16 17 18 19 20 16 H 0.000000 17 C 2.755720 0.000000 18 C 3.907233 2.283952 0.000000 19 O 2.865037 1.220440 3.413840 0.000000 20 O 4.872230 3.405082 1.220545 4.439059 0.000000 21 O 3.328670 1.407859 1.415347 2.236830 2.236240 22 H 2.778231 4.398083 3.974145 5.085256 4.459446 23 H 1.811905 4.157150 4.841831 4.490748 5.750282 21 22 23 21 O 0.000000 22 H 4.246334 0.000000 23 H 4.716634 2.296637 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 -2.344927 -0.349815 -0.851473 2 6 0 -1.518704 -1.231744 -0.140316 3 6 0 -1.264970 1.409776 0.380948 4 6 0 -2.227617 1.007711 -0.548798 5 1 0 -2.915487 -0.688234 -1.726791 6 1 0 -2.767880 1.754321 -1.149908 7 6 0 0.270278 -0.630436 -1.100925 8 1 0 -0.029654 -1.170510 -2.007162 9 6 0 0.370374 0.776688 -0.997330 10 1 0 -0.029991 1.515789 -1.693304 11 1 0 -1.006654 2.476586 0.477754 12 1 0 -1.467830 -2.303695 -0.401425 13 6 0 -0.894154 0.538126 1.530918 14 1 0 0.208643 0.622615 1.727478 15 6 0 -1.278581 -0.913897 1.303282 16 1 0 -0.519573 -1.606805 1.749185 17 6 0 1.347307 -1.203246 -0.237242 18 6 0 1.573474 1.068792 -0.181309 19 8 0 1.687153 -2.333683 0.072746 20 8 0 2.208297 2.074634 0.092575 21 8 0 2.103308 -0.148635 0.308949 22 1 0 -1.398291 0.932859 2.453831 23 1 0 -2.258219 -1.103183 1.829655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272229 0.8489194 0.6575964 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4292820340 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998347 0.023471 0.008477 -0.051765 Ang= 6.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.463799539978E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.006240624 -0.001229721 0.000530551 2 6 0.000437017 0.001973420 0.003659939 3 6 0.000302415 0.003134030 -0.003086108 4 6 -0.000660399 -0.002025080 0.000354945 5 1 0.001266287 -0.000085779 0.000863079 6 1 -0.000555171 -0.000385125 -0.000056412 7 6 0.003179575 -0.000467419 -0.000074752 8 1 0.001297671 -0.000378369 0.001851853 9 6 0.002541275 0.000268163 0.003052959 10 1 -0.002975372 0.000918878 -0.002372706 11 1 -0.000612071 0.000203767 -0.000066864 12 1 0.000441308 -0.001725924 -0.001512436 13 6 -0.001189138 -0.000793721 -0.003637307 14 1 -0.001016228 0.000001829 0.001109096 15 6 0.001852791 0.000718891 -0.002088987 16 1 -0.001226888 -0.001003358 -0.001509436 17 6 0.002400451 -0.001847588 -0.000007827 18 6 -0.002001987 0.001757028 -0.000055231 19 8 0.000320749 -0.001073655 -0.000418335 20 8 0.001844428 0.000369349 0.002438529 21 8 0.000588846 -0.000642033 -0.001156573 22 1 0.001764567 0.001050973 0.000684947 23 1 -0.001759501 0.001261444 0.001497077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006240624 RMS 0.001741761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006939782 RMS 0.001576118 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30793 -0.00335 0.00676 0.00921 0.00987 Eigenvalues --- 0.01122 0.01585 0.02034 0.02162 0.02400 Eigenvalues --- 0.02530 0.02635 0.02748 0.02830 0.03483 Eigenvalues --- 0.03797 0.04068 0.04183 0.04267 0.04677 Eigenvalues --- 0.05191 0.06356 0.07297 0.08197 0.08472 Eigenvalues --- 0.08660 0.09127 0.09758 0.09802 0.10164 Eigenvalues --- 0.10665 0.13093 0.13277 0.15696 0.16559 Eigenvalues --- 0.17056 0.19695 0.20339 0.24735 0.27802 Eigenvalues --- 0.28092 0.29967 0.31365 0.31442 0.32018 Eigenvalues --- 0.32359 0.32448 0.34394 0.35151 0.36117 Eigenvalues --- 0.36577 0.38268 0.39044 0.40306 0.41773 Eigenvalues --- 0.44035 0.45809 0.49468 0.57479 0.68314 Eigenvalues --- 0.76270 1.18995 1.20226 Eigenvectors required to have negative eigenvalues: R4 D23 A17 D1 D25 1 -0.53918 -0.23350 -0.22190 0.20848 -0.17790 A18 D24 D40 D4 D31 1 0.17543 -0.17132 0.16251 0.16051 -0.15811 RFO step: Lambda0=1.340677646D-04 Lambda=-8.69408462D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10723952 RMS(Int)= 0.01078808 Iteration 2 RMS(Cart)= 0.01135795 RMS(Int)= 0.00109637 Iteration 3 RMS(Cart)= 0.00012334 RMS(Int)= 0.00108976 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64979 -0.00282 0.00000 -0.01126 -0.01052 2.63927 R2 2.63768 -0.00044 0.00000 -0.00163 -0.00081 2.63686 R3 2.07547 0.00000 0.00000 0.00235 0.00235 2.07782 R4 4.00194 -0.00694 0.00000 -0.01637 -0.01637 3.98557 R5 2.08714 -0.00177 0.00000 -0.01164 -0.01164 2.07550 R6 2.82996 -0.00381 0.00000 -0.02187 -0.02206 2.80790 R7 2.64074 -0.00368 0.00000 -0.01188 -0.01186 2.62888 R8 2.08229 -0.00017 0.00000 0.00206 0.00206 2.08435 R9 2.81544 -0.00057 0.00000 0.00794 0.00744 2.82288 R10 2.07925 -0.00016 0.00000 -0.00303 -0.00303 2.07622 R11 2.07259 -0.00123 0.00000 -0.00813 -0.00813 2.06447 R12 2.67298 -0.00184 0.00000 -0.00662 -0.00718 2.66580 R13 2.82452 -0.00224 0.00000 -0.01450 -0.01510 2.80942 R14 2.06226 -0.00019 0.00000 0.00292 0.00292 2.06518 R15 2.80207 -0.00034 0.00000 0.00845 0.00873 2.81079 R16 2.12284 0.00104 0.00000 -0.00493 -0.00493 2.11791 R17 2.87087 -0.00047 0.00000 0.00804 0.00726 2.87814 R18 2.12267 0.00088 0.00000 0.00879 0.00879 2.13146 R19 2.11704 -0.00008 0.00000 0.00711 0.00711 2.12415 R20 2.13178 -0.00028 0.00000 -0.00529 -0.00529 2.12649 R21 2.30630 -0.00116 0.00000 -0.00003 -0.00003 2.30627 R22 2.66047 -0.00080 0.00000 0.00280 0.00297 2.66344 R23 2.30650 -0.00105 0.00000 -0.00007 -0.00007 2.30643 R24 2.67462 -0.00231 0.00000 -0.01388 -0.01316 2.66145 A1 2.04004 0.00049 0.00000 0.02997 0.02971 2.06975 A2 2.11356 0.00055 0.00000 0.00406 0.00338 2.11694 A3 2.11317 -0.00112 0.00000 -0.02388 -0.02449 2.08867 A4 1.66004 -0.00154 0.00000 -0.05811 -0.05735 1.60269 A5 2.11494 -0.00072 0.00000 -0.01337 -0.01482 2.10011 A6 2.03743 0.00224 0.00000 0.02796 0.02436 2.06179 A7 1.70059 0.00343 0.00000 0.00635 0.00633 1.70692 A8 1.81475 -0.00475 0.00000 -0.04400 -0.04343 1.77132 A9 2.01142 -0.00015 0.00000 0.03324 0.03309 2.04451 A10 2.09266 -0.00016 0.00000 -0.00103 -0.00083 2.09183 A11 2.11375 0.00064 0.00000 -0.01227 -0.01517 2.09858 A12 2.02669 -0.00041 0.00000 -0.00603 -0.00535 2.02134 A13 2.07374 -0.00147 0.00000 -0.01656 -0.01695 2.05678 A14 2.09464 0.00130 0.00000 0.02015 0.02041 2.11505 A15 2.10192 0.00000 0.00000 -0.00116 -0.00100 2.10091 A16 1.57476 0.00131 0.00000 -0.04005 -0.04160 1.53317 A17 1.88496 -0.00017 0.00000 0.08721 0.08728 1.97224 A18 1.81089 -0.00241 0.00000 -0.08664 -0.08604 1.72485 A19 2.17697 0.00018 0.00000 0.01646 0.01698 2.19396 A20 2.07807 0.00082 0.00000 0.00510 0.00241 2.08049 A21 1.86286 -0.00035 0.00000 0.00006 0.00126 1.86412 A22 2.21564 -0.00043 0.00000 -0.02785 -0.02790 2.18774 A23 1.86889 0.00010 0.00000 0.00267 -0.00016 1.86873 A24 2.11206 0.00038 0.00000 -0.00943 -0.01035 2.10171 A25 1.91282 -0.00025 0.00000 0.02476 0.02550 1.93832 A26 1.96118 0.00071 0.00000 0.02456 0.02102 1.98220 A27 1.89324 -0.00015 0.00000 -0.02925 -0.02760 1.86563 A28 1.92465 -0.00045 0.00000 -0.01744 -0.01709 1.90757 A29 1.84461 0.00113 0.00000 0.02989 0.02939 1.87400 A30 1.96912 -0.00197 0.00000 0.01143 0.00683 1.97595 A31 1.94018 0.00070 0.00000 -0.00619 -0.00486 1.93532 A32 1.84932 0.00068 0.00000 0.02369 0.02374 1.87306 A33 1.93915 -0.00063 0.00000 -0.03728 -0.03630 1.90285 A34 1.88620 0.00186 0.00000 0.03483 0.03573 1.92193 A35 1.87428 -0.00045 0.00000 -0.02370 -0.02380 1.85048 A36 2.34955 -0.00003 0.00000 0.00237 0.00317 2.35272 A37 1.90080 0.00076 0.00000 0.00710 0.00547 1.90627 A38 2.03284 -0.00072 0.00000 -0.00949 -0.00869 2.02415 A39 2.35723 0.00017 0.00000 -0.00372 -0.00453 2.35271 A40 1.90172 0.00006 0.00000 0.00295 0.00169 1.90341 A41 2.02241 -0.00016 0.00000 0.00534 0.00453 2.02695 A42 1.88487 -0.00052 0.00000 -0.00226 -0.00283 1.88204 A43 3.85442 0.00056 0.00000 -0.00469 -0.00658 3.84784 A44 2.13093 -0.00086 0.00000 -0.04516 -0.04508 2.08585 D1 -1.23934 0.00518 0.00000 0.05071 0.05032 -1.18902 D2 -3.01765 0.00224 0.00000 0.08312 0.08094 -2.93671 D3 0.65361 -0.00056 0.00000 -0.02515 -0.02634 0.62727 D4 1.71054 0.00459 0.00000 0.10670 0.10743 1.81797 D5 -0.06776 0.00165 0.00000 0.13911 0.13805 0.07029 D6 -2.67969 -0.00115 0.00000 0.03084 0.03077 -2.64892 D7 0.05351 0.00139 0.00000 -0.03009 -0.03074 0.02277 D8 3.02405 0.00019 0.00000 -0.01421 -0.01392 3.01013 D9 -2.89642 0.00179 0.00000 -0.08934 -0.09004 -2.98646 D10 0.07412 0.00059 0.00000 -0.07345 -0.07322 0.00090 D11 -1.29540 -0.00003 0.00000 0.02437 0.02618 -1.26923 D12 0.91932 0.00065 0.00000 0.04747 0.04905 0.96837 D13 2.89209 -0.00091 0.00000 0.04317 0.04098 2.93307 D14 0.84089 -0.00045 0.00000 -0.00043 0.00086 0.84175 D15 3.05562 0.00024 0.00000 0.02267 0.02373 3.07935 D16 -1.25480 -0.00133 0.00000 0.01837 0.01566 -1.23914 D17 2.90749 -0.00074 0.00000 0.02488 0.02601 2.93351 D18 -1.16097 -0.00005 0.00000 0.04798 0.04889 -1.11208 D19 0.81180 -0.00161 0.00000 0.04368 0.04082 0.85262 D20 -0.83818 0.00094 0.00000 0.14955 0.14958 -0.68860 D21 -3.02997 0.00276 0.00000 0.19533 0.19622 -2.83376 D22 1.22233 0.00255 0.00000 0.21306 0.21349 1.43582 D23 0.96286 -0.00278 0.00000 0.06606 0.06543 1.02829 D24 -1.22893 -0.00096 0.00000 0.11185 0.11206 -1.11687 D25 3.02338 -0.00117 0.00000 0.12958 0.12933 -3.13048 D26 2.80170 -0.00145 0.00000 0.06186 0.06023 2.86192 D27 0.60991 0.00036 0.00000 0.10764 0.10686 0.71677 D28 -1.42097 0.00015 0.00000 0.12537 0.12413 -1.29684 D29 2.91475 -0.00033 0.00000 0.05351 0.05446 2.96921 D30 -0.05506 0.00074 0.00000 0.03542 0.03559 -0.01946 D31 -0.57446 -0.00018 0.00000 -0.01253 -0.01138 -0.58584 D32 2.73891 0.00089 0.00000 -0.03062 -0.03024 2.70867 D33 2.48938 -0.00013 0.00000 0.14073 0.14048 2.62986 D34 0.34310 0.00014 0.00000 0.12827 0.12844 0.47154 D35 -1.78783 0.00100 0.00000 0.17344 0.17352 -1.61431 D36 -0.98736 0.00005 0.00000 0.07807 0.07815 -0.90920 D37 -3.13364 0.00032 0.00000 0.06562 0.06612 -3.06753 D38 1.01861 0.00118 0.00000 0.11078 0.11120 1.12981 D39 -1.55228 -0.00308 0.00000 -0.21890 -0.21867 -1.77095 D40 2.02757 -0.00332 0.00000 -0.13559 -0.13562 1.89195 D41 0.25094 -0.00139 0.00000 -0.19453 -0.19350 0.05744 D42 -2.45241 -0.00164 0.00000 -0.11122 -0.11044 -2.56285 D43 2.79315 -0.00009 0.00000 -0.15893 -0.15888 2.63428 D44 0.08981 -0.00033 0.00000 -0.07561 -0.07582 0.01399 D45 1.10583 0.00080 0.00000 -0.02080 -0.02103 1.08481 D46 -2.03729 0.00144 0.00000 -0.03128 -0.03126 -2.06855 D47 -0.60617 0.00041 0.00000 0.07684 0.07699 -0.52918 D48 2.53389 0.00105 0.00000 0.06636 0.06676 2.60064 D49 3.09451 -0.00058 0.00000 0.03886 0.03907 3.13358 D50 -0.04862 0.00006 0.00000 0.02838 0.02884 -0.01978 D51 2.96875 0.00177 0.00000 0.18679 0.18660 -3.12783 D52 -0.10287 0.00044 0.00000 0.09857 0.09897 -0.00389 D53 0.23399 0.00178 0.00000 0.26997 0.27024 0.50424 D54 -2.83763 0.00045 0.00000 0.18175 0.18261 -2.65501 D55 0.32630 -0.00054 0.00000 -0.17801 -0.17870 0.14760 D56 2.51865 -0.00163 0.00000 -0.20700 -0.20803 2.31062 D57 -1.71247 -0.00142 0.00000 -0.23591 -0.23671 -1.94918 D58 -1.81332 -0.00039 0.00000 -0.21451 -0.21407 -2.02739 D59 0.37903 -0.00148 0.00000 -0.24350 -0.24339 0.13564 D60 2.43109 -0.00127 0.00000 -0.27241 -0.27207 2.15902 D61 -0.01569 0.00021 0.00000 0.03312 0.03302 0.01732 D62 3.12468 0.00072 0.00000 0.02480 0.02495 -3.13356 D63 0.07204 -0.00043 0.00000 -0.08072 -0.08056 -0.00852 D64 -3.01464 -0.00149 0.00000 -0.14956 -0.14943 3.11912 Item Value Threshold Converged? Maximum Force 0.006940 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.459933 0.001800 NO RMS Displacement 0.109670 0.001200 NO Predicted change in Energy=-8.628436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283938 0.938253 -0.484888 2 6 0 1.274311 1.449681 0.333465 3 6 0 1.518464 -1.243388 0.106870 4 6 0 2.419906 -0.446390 -0.591322 5 1 0 2.880766 1.595268 -1.133818 6 1 0 3.115337 -0.895879 -1.313436 7 6 0 -0.229663 0.739134 -0.963208 8 1 0 0.055709 1.530020 -1.660742 9 6 0 -0.136984 -0.647112 -1.207650 10 1 0 0.280284 -1.103759 -2.108581 11 1 0 1.488613 -2.330292 -0.078420 12 1 0 1.014463 2.516036 0.292947 13 6 0 0.981543 -0.793450 1.426236 14 1 0 -0.045710 -1.204671 1.604356 15 6 0 0.952458 0.720742 1.587613 16 1 0 -0.054094 1.027880 1.982590 17 6 0 -1.407595 0.941921 -0.079139 18 6 0 -1.268478 -1.293526 -0.490535 19 8 0 -1.937101 1.911740 0.439044 20 8 0 -1.654067 -2.443136 -0.351393 21 8 0 -2.017765 -0.303161 0.173756 22 1 0 1.658555 -1.223253 2.219413 23 1 0 1.701733 1.041783 2.363371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396641 0.000000 3 C 2.386564 2.713591 0.000000 4 C 1.395368 2.400564 1.391142 0.000000 5 H 1.099538 2.180554 3.384249 2.162190 0.000000 6 H 2.177557 3.406364 2.165188 1.098687 2.508605 7 C 2.566443 2.109071 2.851563 2.926429 3.230611 8 H 2.588015 2.338441 3.599429 3.261791 2.874518 9 C 2.982722 2.960292 2.196365 2.637771 3.760391 10 H 3.289502 3.670386 2.541813 2.704107 3.872650 11 H 3.388384 3.808382 1.102989 2.163206 4.296740 12 H 2.169330 1.098306 3.797619 3.396052 2.523204 13 C 2.889191 2.512270 1.493805 2.501975 3.983328 14 H 3.792667 3.225400 2.165779 3.387514 4.888918 15 C 2.472936 1.485876 2.524038 2.874606 3.448094 16 H 3.400423 2.159210 3.339150 3.862535 4.318256 17 C 3.713766 2.760558 3.656774 4.103596 4.464219 18 C 4.195298 3.830136 2.850693 3.785759 5.096584 19 O 4.429277 3.246199 4.691066 5.060231 5.077981 20 O 5.192253 4.919192 3.422624 4.543326 6.122549 21 O 4.525436 3.733059 3.659702 4.505417 5.413815 22 H 3.518019 3.293785 2.117278 3.013868 4.547749 23 H 2.908996 2.114140 3.216735 3.385357 3.731862 6 7 8 9 10 6 H 0.000000 7 C 3.739646 0.000000 8 H 3.920067 1.092470 0.000000 9 C 3.263537 1.410680 2.232112 0.000000 10 H 2.951779 2.228941 2.681004 1.092848 0.000000 11 H 2.495804 3.627216 4.411231 2.598234 2.661954 12 H 4.316863 2.506623 2.389213 3.685530 4.405596 13 C 3.474100 3.086305 3.973048 2.865288 3.617041 14 H 4.312897 3.225617 4.260244 2.868201 3.728586 15 C 3.963281 2.811484 3.465674 3.297182 4.176419 16 H 4.960840 2.965119 3.679412 3.604179 4.625298 17 C 5.035664 1.486682 2.233514 2.326589 3.339518 18 C 4.478072 2.331150 3.330955 1.487408 2.247832 19 O 6.039953 2.501331 2.919948 3.535497 4.527739 20 O 5.105560 3.539786 4.519258 2.502083 2.936555 21 O 5.376969 2.361435 3.320426 2.358797 3.336323 22 H 3.835416 4.188724 5.020480 3.911606 4.543726 23 H 4.389957 3.858499 4.375072 4.357228 5.159673 11 12 13 14 15 11 H 0.000000 12 H 4.883608 0.000000 13 C 2.209750 3.498303 0.000000 14 H 2.540256 4.085024 1.120748 0.000000 15 C 3.517377 2.214291 1.523045 2.168833 0.000000 16 H 4.231433 2.492251 2.167791 2.264380 1.124050 17 C 4.369828 2.912499 3.314460 3.049056 2.897729 18 C 2.974269 4.509815 2.997780 2.427267 3.648087 19 O 5.477054 3.016330 4.100132 3.827183 3.329750 20 O 3.156530 5.668299 3.581601 2.818787 4.534737 21 O 4.058022 4.142039 3.287086 2.597756 3.445228 22 H 2.556258 4.255397 1.127920 1.811948 2.162605 23 H 4.168771 2.632948 2.182882 2.945541 1.125291 16 17 18 19 20 16 H 0.000000 17 C 2.467809 0.000000 18 C 3.602778 2.277241 0.000000 19 O 2.590263 1.220425 3.403660 0.000000 20 O 4.478319 3.404920 1.220509 4.435070 0.000000 21 O 2.983213 1.409431 1.408381 2.232190 2.233282 22 H 2.838459 4.401430 3.989521 5.091820 4.366992 23 H 1.796695 3.955217 4.735040 4.207252 5.547611 21 22 23 21 O 0.000000 22 H 4.306577 0.000000 23 H 4.520835 2.270016 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 -2.337023 -0.370903 -0.748400 2 6 0 -1.505820 -1.231770 -0.028250 3 6 0 -1.191138 1.444068 0.294919 4 6 0 -2.186091 1.005098 -0.572635 5 1 0 -3.009411 -0.749039 -1.531911 6 1 0 -2.728815 1.722141 -1.203835 7 6 0 0.191427 -0.612268 -1.116252 8 1 0 -0.200068 -1.174313 -1.967326 9 6 0 0.394030 0.783153 -1.074187 10 1 0 0.136374 1.483800 -1.872325 11 1 0 -0.932479 2.515491 0.336558 12 1 0 -1.462380 -2.299998 -0.279802 13 6 0 -0.842548 0.643168 1.506734 14 1 0 0.232286 0.787677 1.789447 15 6 0 -1.127472 -0.845348 1.355715 16 1 0 -0.230718 -1.427185 1.703257 17 6 0 1.244586 -1.225402 -0.264696 18 6 0 1.582533 1.026040 -0.213461 19 8 0 1.534392 -2.366547 0.056611 20 8 0 2.180276 2.019854 0.166907 21 8 0 2.073531 -0.209259 0.251828 22 1 0 -1.470358 1.041753 2.354784 23 1 0 -1.974936 -1.147732 2.031472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248510 0.8873452 0.6810470 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 471.2928343789 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 0.010342 -0.009698 0.009359 Ang= 1.95 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) = -0.479964329455E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 0.010899471 -0.003163953 -0.003587394 2 6 -0.001392563 -0.005090015 -0.003392986 3 6 -0.009366219 -0.005322565 0.000470632 4 6 0.002619946 0.005741509 -0.000112198 5 1 -0.001282076 0.001075426 -0.000537355 6 1 0.000382137 0.000933259 -0.000826457 7 6 -0.004160630 0.009551074 -0.000599142 8 1 -0.000979746 0.000175714 -0.003761511 9 6 0.005908353 -0.003883523 0.005429664 10 1 0.002187166 -0.001021188 0.002733734 11 1 -0.001535455 0.000366246 0.000011588 12 1 -0.000246930 0.002820358 0.001784788 13 6 0.006379576 0.001335926 -0.001090082 14 1 -0.000456817 -0.002435031 -0.000371939 15 6 -0.004130415 -0.001083257 0.003271070 16 1 -0.000363062 0.001419503 -0.000626472 17 6 -0.005180870 -0.000006859 -0.000451763 18 6 0.002967784 -0.001391519 0.000239431 19 8 -0.000643422 0.001119361 0.000637495 20 8 -0.000610113 -0.000134193 -0.000531587 21 8 0.000129673 0.000796557 0.001536326 22 1 -0.001839074 -0.000798389 -0.000432063 23 1 0.000713287 -0.001004442 0.000206222 ------------------------------------------------------------------- Cartesian Forces: Max 0.010899471 RMS 0.003192463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017987988 RMS 0.003274378 Search for a saddle point. Step number 18 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 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29479 -0.00796 0.00092 0.00792 0.01043 Eigenvalues --- 0.01119 0.01590 0.01922 0.02103 0.02387 Eigenvalues --- 0.02568 0.02649 0.02801 0.02971 0.03477 Eigenvalues --- 0.03800 0.04076 0.04190 0.04237 0.04693 Eigenvalues --- 0.05177 0.06138 0.07246 0.08265 0.08358 Eigenvalues --- 0.08638 0.09195 0.09841 0.09947 0.10395 Eigenvalues --- 0.10747 0.13008 0.14098 0.15631 0.16473 Eigenvalues --- 0.16778 0.19769 0.20462 0.24768 0.27857 Eigenvalues --- 0.28125 0.30026 0.31384 0.31444 0.32043 Eigenvalues --- 0.32370 0.32476 0.34566 0.35398 0.36197 Eigenvalues --- 0.36725 0.38670 0.39288 0.40709 0.41965 Eigenvalues --- 0.44486 0.46463 0.49958 0.60317 0.68824 Eigenvalues --- 0.76455 1.19004 1.20254 Eigenvectors required to have negative eigenvalues: R4 D23 D1 A17 D40 1 -0.58197 -0.22151 0.20733 -0.19057 0.17030 A18 D25 D34 D24 D4 1 0.16413 -0.16173 0.15962 -0.15608 0.15202 RFO step: Lambda0=1.280311138D-03 Lambda=-8.63947313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09887264 RMS(Int)= 0.00471224 Iteration 2 RMS(Cart)= 0.01029894 RMS(Int)= 0.00110516 Iteration 3 RMS(Cart)= 0.00005209 RMS(Int)= 0.00110462 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00110462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63927 0.00652 0.00000 0.00684 0.00669 2.64596 R2 2.63686 -0.00287 0.00000 0.00480 0.00490 2.64177 R3 2.07782 0.00026 0.00000 -0.00030 -0.00030 2.07753 R4 3.98557 -0.00470 0.00000 0.09973 0.09973 4.08529 R5 2.07550 0.00273 0.00000 0.00705 0.00705 2.08255 R6 2.80790 0.00326 0.00000 0.00211 0.00146 2.80936 R7 2.62888 0.00721 0.00000 0.00386 0.00411 2.63299 R8 2.08435 -0.00032 0.00000 -0.00401 -0.00401 2.08034 R9 2.82288 -0.00116 0.00000 -0.01399 -0.01344 2.80945 R10 2.07622 0.00040 0.00000 -0.00134 -0.00134 2.07487 R11 2.06447 0.00227 0.00000 0.00329 0.00329 2.06776 R12 2.66580 0.00354 0.00000 -0.00749 -0.00786 2.65794 R13 2.80942 0.00373 0.00000 0.01342 0.01256 2.82198 R14 2.06518 -0.00099 0.00000 -0.00472 -0.00472 2.06046 R15 2.81079 -0.00041 0.00000 -0.00468 -0.00403 2.80676 R16 2.11791 0.00125 0.00000 0.00849 0.00849 2.12639 R17 2.87814 0.00289 0.00000 0.01056 0.01048 2.88862 R18 2.13146 -0.00110 0.00000 0.00684 0.00684 2.13830 R19 2.12415 0.00049 0.00000 -0.00013 -0.00013 2.12402 R20 2.12649 0.00033 0.00000 -0.00100 -0.00100 2.12549 R21 2.30627 0.00144 0.00000 0.00023 0.00023 2.30650 R22 2.66344 0.00028 0.00000 -0.00313 -0.00329 2.66015 R23 2.30643 0.00026 0.00000 0.00029 0.00029 2.30672 R24 2.66145 0.00261 0.00000 -0.00147 -0.00070 2.66075 A1 2.06975 -0.00191 0.00000 -0.00168 -0.00199 2.06776 A2 2.11694 -0.00015 0.00000 -0.01324 -0.01338 2.10356 A3 2.08867 0.00178 0.00000 0.01152 0.01167 2.10034 A4 1.60269 0.00152 0.00000 0.08475 0.08573 1.68842 A5 2.10011 -0.00147 0.00000 -0.05062 -0.04893 2.05119 A6 2.06179 0.00185 0.00000 0.03590 0.03566 2.09745 A7 1.70692 0.00596 0.00000 -0.07858 -0.07731 1.62962 A8 1.77132 -0.00889 0.00000 -0.04227 -0.04438 1.72694 A9 2.04451 0.00013 0.00000 0.02833 0.02617 2.07068 A10 2.09183 0.00094 0.00000 0.03137 0.03047 2.12230 A11 2.09858 -0.00036 0.00000 -0.00087 -0.00200 2.09658 A12 2.02134 -0.00062 0.00000 -0.00127 -0.00222 2.01912 A13 2.05678 0.00078 0.00000 -0.00816 -0.00847 2.04831 A14 2.11505 -0.00166 0.00000 -0.00646 -0.00708 2.10797 A15 2.10091 0.00057 0.00000 0.00616 0.00553 2.10644 A16 1.53317 0.00709 0.00000 0.02839 0.02759 1.56076 A17 1.97224 -0.01799 0.00000 -0.16072 -0.15956 1.81268 A18 1.72485 0.00824 0.00000 0.08865 0.08776 1.81261 A19 2.19396 0.00184 0.00000 0.02792 0.02612 2.22008 A20 2.08049 -0.00097 0.00000 0.00763 0.00506 2.08555 A21 1.86412 0.00074 0.00000 -0.00615 -0.00336 1.86076 A22 2.18774 0.00141 0.00000 0.02584 0.02406 2.21181 A23 1.86873 -0.00095 0.00000 0.00596 0.00355 1.87228 A24 2.10171 -0.00054 0.00000 0.02320 0.02104 2.12275 A25 1.93832 -0.00235 0.00000 -0.01027 -0.01063 1.92768 A26 1.98220 0.00127 0.00000 0.01809 0.01698 1.99918 A27 1.86563 -0.00033 0.00000 -0.01534 -0.01481 1.85083 A28 1.90757 0.00081 0.00000 0.02407 0.02405 1.93162 A29 1.87400 -0.00041 0.00000 -0.00099 -0.00110 1.87290 A30 1.97595 -0.00225 0.00000 -0.01702 -0.01952 1.95643 A31 1.93532 -0.00019 0.00000 0.00408 0.00503 1.94035 A32 1.87306 0.00085 0.00000 0.01234 0.01273 1.88579 A33 1.90285 0.00071 0.00000 0.01039 0.01063 1.91348 A34 1.92193 0.00100 0.00000 -0.00788 -0.00648 1.91545 A35 1.85048 0.00004 0.00000 -0.00115 -0.00151 1.84897 A36 2.35272 0.00082 0.00000 -0.00092 -0.00020 2.35252 A37 1.90627 -0.00159 0.00000 0.00065 -0.00083 1.90544 A38 2.02415 0.00079 0.00000 0.00036 0.00108 2.02523 A39 2.35271 -0.00019 0.00000 0.00122 0.00078 2.35349 A40 1.90341 0.00068 0.00000 0.00070 0.00146 1.90488 A41 2.02695 -0.00049 0.00000 -0.00217 -0.00261 2.02434 A42 1.88204 0.00106 0.00000 -0.00101 -0.00091 1.88113 A43 3.84784 0.00094 0.00000 0.00275 0.00217 3.85000 A44 2.08585 0.00175 0.00000 -0.02187 -0.02146 2.06439 D1 -1.18902 0.00893 0.00000 -0.02558 -0.02777 -1.21679 D2 -2.93671 0.00126 0.00000 0.02218 0.02044 -2.91627 D3 0.62727 -0.00011 0.00000 -0.02065 -0.02075 0.60652 D4 1.81797 0.00665 0.00000 -0.05380 -0.05515 1.76283 D5 0.07029 -0.00102 0.00000 -0.00605 -0.00694 0.06335 D6 -2.64892 -0.00239 0.00000 -0.04887 -0.04813 -2.69704 D7 0.02277 0.00149 0.00000 -0.01423 -0.01518 0.00758 D8 3.01013 -0.00070 0.00000 -0.07571 -0.07546 2.93468 D9 -2.98646 0.00388 0.00000 0.01547 0.01412 -2.97234 D10 0.00090 0.00168 0.00000 -0.04601 -0.04615 -0.04525 D11 -1.26923 0.00158 0.00000 -0.09486 -0.09480 -1.36403 D12 0.96837 0.00212 0.00000 -0.09500 -0.09248 0.87589 D13 2.93307 0.00109 0.00000 -0.11092 -0.11365 2.81942 D14 0.84175 0.00107 0.00000 -0.14054 -0.14216 0.69959 D15 3.07935 0.00161 0.00000 -0.14067 -0.13984 2.93950 D16 -1.23914 0.00058 0.00000 -0.15660 -0.16101 -1.40015 D17 2.93351 0.00063 0.00000 -0.14679 -0.14490 2.78861 D18 -1.11208 0.00117 0.00000 -0.14693 -0.14258 -1.25466 D19 0.85262 0.00014 0.00000 -0.16285 -0.16374 0.68887 D20 -0.68860 -0.00035 0.00000 0.09244 0.09209 -0.59651 D21 -2.83376 0.00051 0.00000 0.08819 0.08868 -2.74507 D22 1.43582 0.00008 0.00000 0.08038 0.08041 1.51623 D23 1.02829 -0.00312 0.00000 0.17761 0.17699 1.20528 D24 -1.11687 -0.00226 0.00000 0.17336 0.17359 -0.94328 D25 -3.13048 -0.00269 0.00000 0.16554 0.16532 -2.96516 D26 2.86192 -0.00126 0.00000 0.07028 0.06855 2.93048 D27 0.71677 -0.00040 0.00000 0.06603 0.06515 0.78192 D28 -1.29684 -0.00084 0.00000 0.05821 0.05688 -1.23996 D29 2.96921 -0.00147 0.00000 -0.08633 -0.08609 2.88312 D30 -0.01946 0.00091 0.00000 -0.02422 -0.02471 -0.04418 D31 -0.58584 -0.00172 0.00000 -0.00597 -0.00476 -0.59060 D32 2.70867 0.00066 0.00000 0.05614 0.05662 2.76529 D33 2.62986 0.00121 0.00000 0.11408 0.11419 2.74405 D34 0.47154 0.00102 0.00000 0.07657 0.07748 0.54901 D35 -1.61431 -0.00073 0.00000 0.09843 0.09894 -1.51537 D36 -0.90920 0.00132 0.00000 0.19880 0.19840 -0.71081 D37 -3.06753 0.00113 0.00000 0.16128 0.16169 -2.90584 D38 1.12981 -0.00062 0.00000 0.18315 0.18315 1.31296 D39 -1.77095 0.00345 0.00000 0.14815 0.14969 -1.62126 D40 1.89195 0.00389 0.00000 0.03711 0.03836 1.93031 D41 0.05744 -0.00097 0.00000 0.06752 0.06729 0.12472 D42 -2.56285 -0.00053 0.00000 -0.04352 -0.04404 -2.60689 D43 2.63428 0.00148 0.00000 0.11976 0.11949 2.75377 D44 0.01399 0.00192 0.00000 0.00872 0.00816 0.02215 D45 1.08481 0.01071 0.00000 0.13438 0.13436 1.21917 D46 -2.06855 0.01337 0.00000 0.14490 0.14507 -1.92348 D47 -0.52918 -0.00200 0.00000 0.04990 0.04958 -0.47960 D48 2.60064 0.00065 0.00000 0.06042 0.06029 2.66093 D49 3.13358 -0.00529 0.00000 -0.00651 -0.00620 3.12738 D50 -0.01978 -0.00264 0.00000 0.00402 0.00451 -0.01527 D51 -3.12783 -0.00083 0.00000 -0.00016 -0.00005 -3.12788 D52 -0.00389 -0.00060 0.00000 -0.01881 -0.01837 -0.02227 D53 0.50424 -0.00113 0.00000 -0.10593 -0.10594 0.39830 D54 -2.65501 -0.00090 0.00000 -0.12458 -0.12426 -2.77927 D55 0.14760 -0.00085 0.00000 -0.11395 -0.11418 0.03342 D56 2.31062 -0.00215 0.00000 -0.11286 -0.11355 2.19707 D57 -1.94918 -0.00113 0.00000 -0.11270 -0.11294 -2.06212 D58 -2.02739 0.00069 0.00000 -0.13221 -0.13217 -2.15956 D59 0.13564 -0.00061 0.00000 -0.13112 -0.13155 0.00409 D60 2.15902 0.00041 0.00000 -0.13096 -0.13094 2.02808 D61 0.01732 0.00225 0.00000 -0.01576 -0.01596 0.00136 D62 -3.13356 0.00435 0.00000 -0.00746 -0.00751 -3.14107 D63 -0.00852 -0.00107 0.00000 0.02117 0.02102 0.01250 D64 3.11912 -0.00088 0.00000 0.00647 0.00660 3.12572 Item Value Threshold Converged? Maximum Force 0.017988 0.000450 NO RMS Force 0.003274 0.000300 NO Maximum Displacement 0.363232 0.001800 NO RMS Displacement 0.100315 0.001200 NO Predicted change in Energy=-6.390424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346351 0.858889 -0.492346 2 6 0 1.337492 1.409767 0.307182 3 6 0 1.503550 -1.284796 0.124298 4 6 0 2.437815 -0.532990 -0.585115 5 1 0 2.950114 1.500186 -1.150256 6 1 0 3.078958 -1.004757 -1.341371 7 6 0 -0.323381 0.849368 -0.958133 8 1 0 -0.083665 1.684125 -1.623731 9 6 0 -0.114070 -0.519937 -1.202036 10 1 0 0.418290 -0.957836 -2.046842 11 1 0 1.351618 -2.356148 -0.078259 12 1 0 1.137165 2.488433 0.203087 13 6 0 0.991537 -0.797284 1.432135 14 1 0 -0.006013 -1.264172 1.662507 15 6 0 0.917077 0.724328 1.557599 16 1 0 -0.122761 1.028142 1.857211 17 6 0 -1.509096 0.945908 -0.055476 18 6 0 -1.179300 -1.263958 -0.482479 19 8 0 -2.113743 1.864131 0.474626 20 8 0 -1.461853 -2.443294 -0.343381 21 8 0 -1.996923 -0.348205 0.206996 22 1 0 1.723961 -1.166051 2.211849 23 1 0 1.591503 1.070593 2.388464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400182 0.000000 3 C 2.384523 2.705862 0.000000 4 C 1.397962 2.404415 1.393316 0.000000 5 H 1.099380 2.175512 3.387205 2.171552 0.000000 6 H 2.175024 3.402992 2.169911 1.097975 2.515525 7 C 2.710077 2.161844 3.010646 3.110348 3.343089 8 H 2.804643 2.413169 3.793329 3.514567 3.076008 9 C 2.908349 2.847548 2.227301 2.625430 3.670531 10 H 3.071542 3.462933 2.449191 2.528957 3.640861 11 H 3.390786 3.785615 1.100867 2.181888 4.309951 12 H 2.145035 1.102038 3.791794 3.382595 2.468796 13 C 2.877857 2.501255 1.486696 2.496171 3.972799 14 H 3.832023 3.285097 2.155295 3.399814 4.928692 15 C 2.502641 1.486647 2.536708 2.912854 3.473856 16 H 3.412563 2.163462 3.316257 3.867641 4.325534 17 C 3.881096 2.906845 3.752919 4.248031 4.624967 18 C 4.115433 3.755877 2.750690 3.691662 5.013828 19 O 4.673113 3.485040 4.808667 5.252230 5.330604 20 O 5.042720 4.806833 3.217834 4.349150 5.972230 21 O 4.561818 3.770785 3.624549 4.508712 5.452692 22 H 3.435174 3.226756 2.102511 2.955226 4.462737 23 H 2.985579 2.123981 3.268340 3.482800 3.814828 6 7 8 9 10 6 H 0.000000 7 C 3.893656 0.000000 8 H 4.160768 1.094213 0.000000 9 C 3.232629 1.406519 2.244245 0.000000 10 H 2.753006 2.236370 2.722304 1.090348 0.000000 11 H 2.530892 3.722249 4.557667 2.604379 2.588763 12 H 4.284657 2.483578 2.339786 3.548274 4.178005 13 C 3.477456 3.186511 4.080657 2.870217 3.529542 14 H 4.313656 3.381646 4.415636 2.961617 3.746084 15 C 4.008428 2.807718 3.470382 3.197976 4.008798 16 H 4.961311 2.828139 3.542428 3.428647 4.413443 17 C 5.148675 1.493328 2.244157 2.325811 3.362231 18 C 4.351739 2.329161 3.345753 1.485276 2.256819 19 O 6.204232 2.507576 2.925187 3.534638 4.553294 20 O 4.866655 3.537748 4.535888 2.500622 2.939949 21 O 5.347248 2.364836 3.338035 2.357965 3.359269 22 H 3.806231 4.278120 5.109078 3.930704 4.459212 23 H 4.520096 3.862051 4.390936 4.281409 5.016263 11 12 13 14 15 11 H 0.000000 12 H 4.857480 0.000000 13 C 2.200228 3.511083 0.000000 14 H 2.462893 4.185548 1.125239 0.000000 15 C 3.514853 2.234996 1.528591 2.194820 0.000000 16 H 4.168124 2.540864 2.180489 2.303529 1.123981 17 C 4.368956 3.073912 3.391883 3.177291 2.921887 18 C 2.786004 4.462784 2.931904 2.444906 3.536947 19 O 5.488639 3.321428 4.200324 3.954727 3.414359 20 O 2.827278 5.601379 3.446872 2.744701 4.393957 21 O 3.914835 4.227178 3.260909 2.630822 3.386125 22 H 2.607597 4.211260 1.131542 1.817750 2.156998 23 H 4.229045 2.644346 2.182542 2.920651 1.124761 16 17 18 19 20 16 H 0.000000 17 C 2.363696 0.000000 18 C 3.441533 2.274776 0.000000 19 O 2.564065 1.220548 3.402084 0.000000 20 O 4.322805 3.401737 1.220663 4.432607 0.000000 21 O 2.851319 1.407691 1.408008 2.231525 2.231281 22 H 2.889747 4.478146 3.962059 5.189212 4.279013 23 H 1.795197 3.949950 4.622747 4.245153 5.397533 21 22 23 21 O 0.000000 22 H 4.305030 0.000000 23 H 4.432673 2.247514 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 -2.324301 -0.621651 -0.714467 2 6 0 -1.378963 -1.382682 -0.016128 3 6 0 -1.354110 1.304134 0.303389 4 6 0 -2.317182 0.766327 -0.547837 5 1 0 -2.951663 -1.084734 -1.489455 6 1 0 -2.902498 1.415043 -1.212760 7 6 0 0.351993 -0.720816 -1.129363 8 1 0 0.074588 -1.398612 -1.942347 9 6 0 0.244361 0.681525 -1.117216 10 1 0 -0.232272 1.305472 -1.873768 11 1 0 -1.123165 2.380500 0.306214 12 1 0 -1.250363 -2.435263 -0.316167 13 6 0 -0.914415 0.547555 1.505271 14 1 0 0.105876 0.889947 1.833810 15 6 0 -0.948342 -0.972373 1.346344 16 1 0 0.059161 -1.401214 1.600047 17 6 0 1.501978 -1.068474 -0.242403 18 6 0 1.337208 1.200289 -0.255466 19 8 0 2.026675 -2.110351 0.116659 20 8 0 1.696068 2.309895 0.105106 21 8 0 2.069904 0.115892 0.263888 22 1 0 -1.641747 0.818385 2.328695 23 1 0 -1.668450 -1.416018 2.087769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214853 0.8850892 0.6788307 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 470.9606718208 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997142 0.011516 -0.003770 -0.074573 Ang= 8.67 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) = -0.478346896583E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 -0.005591764 0.006302197 0.006465242 2 6 0.011703244 0.003569412 -0.005876301 3 6 0.004285890 0.004332470 -0.001347714 4 6 -0.008515031 -0.004808905 0.002416000 5 1 -0.000536252 -0.000099729 -0.000317215 6 1 0.001723612 -0.000002962 0.000212112 7 6 -0.000319704 -0.007874446 -0.003560963 8 1 0.001680247 -0.001529539 0.000813540 9 6 -0.007523836 0.002989600 -0.002801895 10 1 -0.000971454 -0.000223649 -0.001040967 11 1 0.001254485 -0.000712048 -0.000525685 12 1 -0.000767637 0.000935495 0.005799398 13 6 0.005037323 0.001480754 0.006153497 14 1 0.001483571 0.001391715 -0.000111480 15 6 -0.001876303 -0.004434295 -0.004328768 16 1 0.000701833 0.000871494 -0.000113959 17 6 0.000743999 0.002080715 -0.000061616 18 6 0.002000499 -0.002309990 0.001028590 19 8 0.000032808 0.000123564 -0.000852854 20 8 -0.000991938 -0.001188807 -0.001142343 21 8 -0.001143600 0.000848585 0.000100696 22 1 -0.003327912 -0.001148164 -0.000501539 23 1 0.000917920 -0.000593466 -0.000405776 ------------------------------------------------------------------- Cartesian Forces: Max 0.011703244 RMS 0.003368532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011224799 RMS 0.002397319 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29464 -0.00096 0.00344 0.00807 0.01040 Eigenvalues --- 0.01129 0.01643 0.01920 0.02093 0.02396 Eigenvalues --- 0.02635 0.02685 0.02858 0.03195 0.03509 Eigenvalues --- 0.03769 0.04070 0.04209 0.04260 0.04678 Eigenvalues --- 0.05185 0.06118 0.07230 0.08188 0.08341 Eigenvalues --- 0.08630 0.09194 0.09730 0.09832 0.10283 Eigenvalues --- 0.10602 0.12974 0.14259 0.15652 0.16494 Eigenvalues --- 0.16817 0.19728 0.20377 0.24780 0.27889 Eigenvalues --- 0.28142 0.30034 0.31377 0.31444 0.32059 Eigenvalues --- 0.32377 0.32467 0.34553 0.35372 0.36223 Eigenvalues --- 0.36750 0.38771 0.39326 0.40724 0.41941 Eigenvalues --- 0.44482 0.46590 0.49985 0.60318 0.68849 Eigenvalues --- 0.76547 1.19006 1.20259 Eigenvectors required to have negative eigenvalues: R4 D23 D1 A17 D25 1 -0.58223 -0.23349 0.20968 -0.17615 -0.17391 D24 D40 A18 D4 D34 1 -0.16900 0.16887 0.16198 0.15719 0.15496 RFO step: Lambda0=9.022713373D-04 Lambda=-4.77408044D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12394798 RMS(Int)= 0.01559881 Iteration 2 RMS(Cart)= 0.02610022 RMS(Int)= 0.00129588 Iteration 3 RMS(Cart)= 0.00040480 RMS(Int)= 0.00124558 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00124558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64596 -0.01045 0.00000 -0.01067 -0.01041 2.63555 R2 2.64177 0.00233 0.00000 -0.00482 -0.00430 2.63746 R3 2.07753 -0.00016 0.00000 -0.00211 -0.00211 2.07542 R4 4.08529 0.01122 0.00000 0.08336 0.08336 4.16865 R5 2.08255 0.00051 0.00000 0.00368 0.00368 2.08623 R6 2.80936 -0.00031 0.00000 0.01463 0.01421 2.82356 R7 2.63299 -0.00622 0.00000 0.02307 0.02329 2.65628 R8 2.08034 0.00062 0.00000 -0.00077 -0.00077 2.07957 R9 2.80945 0.00014 0.00000 0.00192 0.00196 2.81140 R10 2.07487 0.00086 0.00000 0.00126 0.00126 2.07614 R11 2.06776 -0.00129 0.00000 -0.00365 -0.00365 2.06411 R12 2.65794 -0.00119 0.00000 0.02425 0.02521 2.68315 R13 2.82198 -0.00029 0.00000 -0.00939 -0.00956 2.81242 R14 2.06046 0.00042 0.00000 0.00834 0.00834 2.06880 R15 2.80676 0.00039 0.00000 0.00570 0.00644 2.81320 R16 2.12639 -0.00192 0.00000 0.00142 0.00142 2.12781 R17 2.88862 -0.00325 0.00000 -0.01331 -0.01383 2.87479 R18 2.13830 -0.00213 0.00000 -0.00881 -0.00881 2.12949 R19 2.12402 -0.00044 0.00000 -0.00248 -0.00248 2.12153 R20 2.12549 0.00007 0.00000 0.00263 0.00263 2.12812 R21 2.30650 -0.00029 0.00000 0.00088 0.00088 2.30738 R22 2.66015 0.00092 0.00000 0.00398 0.00292 2.66307 R23 2.30672 0.00125 0.00000 0.00217 0.00217 2.30888 R24 2.66075 0.00111 0.00000 -0.00586 -0.00636 2.65439 A1 2.06776 -0.00024 0.00000 -0.02331 -0.02392 2.04384 A2 2.10356 -0.00020 0.00000 0.00913 0.00935 2.11291 A3 2.10034 0.00052 0.00000 0.01726 0.01744 2.11779 A4 1.68842 -0.00029 0.00000 -0.08284 -0.08210 1.60632 A5 2.05119 0.00248 0.00000 0.07644 0.07724 2.12843 A6 2.09745 -0.00156 0.00000 0.00048 0.00060 2.09805 A7 1.62962 -0.00127 0.00000 0.02771 0.03091 1.66053 A8 1.72694 0.00357 0.00000 0.05323 0.05361 1.78055 A9 2.07068 -0.00167 0.00000 -0.07555 -0.07623 1.99445 A10 2.12230 -0.00066 0.00000 -0.01300 -0.01470 2.10761 A11 2.09658 -0.00031 0.00000 -0.03408 -0.03639 2.06019 A12 2.01912 0.00096 0.00000 0.01299 0.01021 2.02933 A13 2.04831 0.00173 0.00000 0.01502 0.01399 2.06230 A14 2.10797 -0.00144 0.00000 -0.00594 -0.00612 2.10185 A15 2.10644 0.00010 0.00000 0.00070 0.00062 2.10706 A16 1.56076 -0.00448 0.00000 0.06096 0.06224 1.62300 A17 1.81268 0.01035 0.00000 0.01038 0.00971 1.82239 A18 1.81261 -0.00298 0.00000 -0.06903 -0.06884 1.74377 A19 2.22008 -0.00078 0.00000 -0.03684 -0.03810 2.18198 A20 2.08555 0.00084 0.00000 0.03623 0.03683 2.12238 A21 1.86076 -0.00145 0.00000 -0.00585 -0.00519 1.85556 A22 2.21181 -0.00103 0.00000 -0.02274 -0.03080 2.18100 A23 1.87228 0.00240 0.00000 0.00016 -0.00236 1.86992 A24 2.12275 -0.00118 0.00000 -0.04963 -0.05620 2.06654 A25 1.92768 0.00116 0.00000 -0.00401 -0.00481 1.92287 A26 1.99918 -0.00319 0.00000 -0.01943 -0.02069 1.97849 A27 1.85083 0.00220 0.00000 0.01156 0.01223 1.86306 A28 1.93162 0.00038 0.00000 -0.02022 -0.01967 1.91194 A29 1.87290 -0.00175 0.00000 -0.02466 -0.02447 1.84843 A30 1.95643 0.00367 0.00000 0.01641 0.01456 1.97099 A31 1.94035 -0.00130 0.00000 -0.00556 -0.00482 1.93553 A32 1.88579 -0.00142 0.00000 -0.02351 -0.02343 1.86236 A33 1.91348 0.00031 0.00000 0.01144 0.01207 1.92554 A34 1.91545 -0.00224 0.00000 -0.01111 -0.01062 1.90483 A35 1.84897 0.00073 0.00000 0.01122 0.01095 1.85992 A36 2.35252 -0.00104 0.00000 -0.00030 -0.00030 2.35222 A37 1.90544 0.00102 0.00000 0.00481 0.00479 1.91023 A38 2.02523 0.00002 0.00000 -0.00451 -0.00451 2.02071 A39 2.35349 0.00064 0.00000 -0.00047 -0.00129 2.35220 A40 1.90488 -0.00172 0.00000 -0.00282 -0.00160 1.90327 A41 2.02434 0.00112 0.00000 0.00418 0.00337 2.02771 A42 1.88113 -0.00021 0.00000 0.00488 0.00435 1.88548 A43 3.85000 -0.00099 0.00000 -0.00787 -0.00846 3.84155 A44 2.06439 0.00129 0.00000 0.07068 0.07008 2.13447 D1 -1.21679 -0.00341 0.00000 -0.00424 -0.00493 -1.22173 D2 -2.91627 -0.00226 0.00000 -0.00538 -0.00444 -2.92072 D3 0.60652 0.00022 0.00000 0.00687 0.00742 0.61394 D4 1.76283 -0.00286 0.00000 0.01883 0.01794 1.78077 D5 0.06335 -0.00171 0.00000 0.01769 0.01843 0.08178 D6 -2.69704 0.00077 0.00000 0.02994 0.03029 -2.66675 D7 0.00758 -0.00189 0.00000 0.01392 0.01424 0.02183 D8 2.93468 0.00016 0.00000 0.06462 0.06433 2.99900 D9 -2.97234 -0.00237 0.00000 -0.00833 -0.00791 -2.98025 D10 -0.04525 -0.00032 0.00000 0.04236 0.04217 -0.00308 D11 -1.36403 -0.00029 0.00000 0.22031 0.21879 -1.14524 D12 0.87589 -0.00059 0.00000 0.20235 0.20160 1.07750 D13 2.81942 0.00049 0.00000 0.17477 0.17512 2.99454 D14 0.69959 0.00198 0.00000 0.29172 0.29030 0.98989 D15 2.93950 0.00168 0.00000 0.27376 0.27311 -3.07057 D16 -1.40015 0.00276 0.00000 0.24618 0.24663 -1.15352 D17 2.78861 0.00056 0.00000 0.22866 0.22896 3.01757 D18 -1.25466 0.00026 0.00000 0.21070 0.21178 -1.04288 D19 0.68887 0.00134 0.00000 0.18313 0.18529 0.87417 D20 -0.59651 0.00053 0.00000 0.02812 0.02833 -0.56818 D21 -2.74507 -0.00159 0.00000 0.00541 0.00539 -2.73968 D22 1.51623 -0.00092 0.00000 0.00877 0.00840 1.52463 D23 1.20528 0.00198 0.00000 -0.03694 -0.03593 1.16935 D24 -0.94328 -0.00014 0.00000 -0.05965 -0.05887 -1.00215 D25 -2.96516 0.00053 0.00000 -0.05629 -0.05586 -3.02102 D26 2.93048 0.00215 0.00000 0.00762 0.00747 2.93795 D27 0.78192 0.00003 0.00000 -0.01509 -0.01547 0.76644 D28 -1.23996 0.00070 0.00000 -0.01173 -0.01246 -1.25242 D29 2.88312 0.00038 0.00000 0.03883 0.03737 2.92049 D30 -0.04418 -0.00147 0.00000 -0.01095 -0.01200 -0.05618 D31 -0.59060 0.00050 0.00000 -0.08042 -0.08028 -0.67087 D32 2.76529 -0.00134 0.00000 -0.13020 -0.12965 2.63564 D33 2.74405 -0.00104 0.00000 0.06881 0.06822 2.81227 D34 0.54901 -0.00001 0.00000 0.11481 0.11378 0.66279 D35 -1.51537 -0.00129 0.00000 0.04413 0.04370 -1.47168 D36 -0.71081 -0.00120 0.00000 -0.04780 -0.04827 -0.75908 D37 -2.90584 -0.00017 0.00000 -0.00180 -0.00272 -2.90856 D38 1.31296 -0.00146 0.00000 -0.07248 -0.07280 1.24016 D39 -1.62126 -0.00124 0.00000 -0.31382 -0.31324 -1.93450 D40 1.93031 -0.00161 0.00000 -0.11890 -0.11916 1.81115 D41 0.12472 0.00101 0.00000 -0.23950 -0.23999 -0.11527 D42 -2.60689 0.00064 0.00000 -0.04458 -0.04591 -2.65281 D43 2.75377 -0.00158 0.00000 -0.23952 -0.23932 2.51445 D44 0.02215 -0.00195 0.00000 -0.04460 -0.04524 -0.02310 D45 1.21917 -0.00589 0.00000 0.05666 0.05622 1.27539 D46 -1.92348 -0.00752 0.00000 0.05092 0.05040 -1.87309 D47 -0.47960 0.00098 0.00000 0.01385 0.01367 -0.46593 D48 2.66093 -0.00065 0.00000 0.00811 0.00785 2.66878 D49 3.12738 0.00382 0.00000 0.03820 0.03871 -3.11710 D50 -0.01527 0.00219 0.00000 0.03246 0.03288 0.01761 D51 -3.12788 -0.00044 0.00000 0.00979 0.01094 -3.11695 D52 -0.02227 0.00113 0.00000 0.04316 0.04382 0.02155 D53 0.39830 -0.00076 0.00000 0.18581 0.18399 0.58228 D54 -2.77927 0.00081 0.00000 0.21918 0.21688 -2.56240 D55 0.03342 -0.00112 0.00000 -0.09455 -0.09533 -0.06191 D56 2.19707 0.00002 0.00000 -0.08181 -0.08202 2.11505 D57 -2.06212 -0.00020 0.00000 -0.06807 -0.06802 -2.13015 D58 -2.15956 -0.00049 0.00000 -0.05690 -0.05783 -2.21739 D59 0.00409 0.00065 0.00000 -0.04416 -0.04452 -0.04043 D60 2.02808 0.00043 0.00000 -0.03042 -0.03052 1.99756 D61 0.00136 -0.00147 0.00000 -0.00545 -0.00555 -0.00419 D62 -3.14107 -0.00276 0.00000 -0.00999 -0.01014 3.13198 D63 0.01250 0.00022 0.00000 -0.02238 -0.02291 -0.01041 D64 3.12572 0.00146 0.00000 0.00387 0.00302 3.12874 Item Value Threshold Converged? Maximum Force 0.011225 0.000450 NO RMS Force 0.002397 0.000300 NO Maximum Displacement 0.577083 0.001800 NO RMS Displacement 0.139152 0.001200 NO Predicted change in Energy=-3.753455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309626 0.942881 -0.456562 2 6 0 1.296210 1.411265 0.379327 3 6 0 1.494324 -1.257364 0.062826 4 6 0 2.419983 -0.440084 -0.608769 5 1 0 2.903452 1.634204 -1.069448 6 1 0 3.107189 -0.864824 -1.353324 7 6 0 -0.270975 0.801996 -1.048593 8 1 0 0.056134 1.521395 -1.802613 9 6 0 -0.127903 -0.606958 -1.150507 10 1 0 0.231868 -1.138469 -2.037390 11 1 0 1.405446 -2.326393 -0.182719 12 1 0 1.001952 2.475089 0.401205 13 6 0 1.076013 -0.859651 1.434023 14 1 0 0.113409 -1.374058 1.710851 15 6 0 0.916828 0.643707 1.603849 16 1 0 -0.130589 0.891332 1.923196 17 6 0 -1.481949 1.040212 -0.216883 18 6 0 -1.228932 -1.218273 -0.356652 19 8 0 -2.078268 2.033277 0.169247 20 8 0 -1.563647 -2.362258 -0.088174 21 8 0 -2.027456 -0.196226 0.182600 22 1 0 1.855753 -1.262285 2.140949 23 1 0 1.596159 0.995923 2.430090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394671 0.000000 3 C 2.403240 2.694625 0.000000 4 C 1.395685 2.380481 1.405643 0.000000 5 H 1.098265 2.175288 3.410110 2.179137 0.000000 6 H 2.169812 3.385603 2.181949 1.098644 2.523339 7 C 2.651387 2.205954 2.931296 2.996242 3.281767 8 H 2.687891 2.512126 3.642767 3.295519 2.942359 9 C 2.970708 2.905462 2.127633 2.610182 3.770742 10 H 3.338878 3.670760 2.453331 2.704912 3.970137 11 H 3.403040 3.781258 1.100461 2.183797 4.326273 12 H 2.189393 1.103988 3.779966 3.395452 2.546686 13 C 2.888812 2.513549 1.487730 2.480986 3.978217 14 H 3.858660 3.306055 2.153261 3.401945 4.956213 15 C 2.504933 1.494166 2.514424 2.886132 3.474806 16 H 3.408894 2.165553 3.273869 3.832614 4.325874 17 C 3.800390 2.865539 3.770317 4.191649 4.506821 18 C 4.147525 3.719203 2.755651 3.739482 5.071617 19 O 4.564452 3.437751 4.858298 5.192022 5.148899 20 O 5.105086 4.757816 3.254962 4.453660 6.073680 21 O 4.529501 3.697227 3.680122 4.523876 5.406659 22 H 3.437415 3.250272 2.109325 2.924947 4.449041 23 H 2.973989 2.113791 3.269804 3.460559 3.789879 6 7 8 9 10 6 H 0.000000 7 C 3.779305 0.000000 8 H 3.899338 1.092282 0.000000 9 C 3.251684 1.419862 2.233606 0.000000 10 H 2.968214 2.235168 2.675982 1.094760 0.000000 11 H 2.530302 3.653347 4.387502 2.498846 2.495647 12 H 4.320349 2.553723 2.580875 3.630895 4.426915 13 C 3.448913 3.277015 4.145520 2.862352 3.583437 14 H 4.314071 3.535180 4.553170 2.972212 3.757505 15 C 3.977213 2.910564 3.621479 3.200328 4.111440 16 H 4.929795 2.976445 3.783318 3.419434 4.465166 17 C 5.097141 1.488270 2.260924 2.327716 3.316333 18 C 4.463208 2.340502 3.353800 1.488683 2.228269 19 O 6.132388 2.503097 2.950580 3.537869 4.501772 20 O 5.065533 3.550480 4.543760 2.504195 2.919071 21 O 5.400988 2.365906 3.351513 2.356730 3.304652 22 H 3.732828 4.354010 5.151619 3.898464 4.484511 23 H 4.478818 3.952852 4.534708 4.285125 5.135688 11 12 13 14 15 11 H 0.000000 12 H 4.853659 0.000000 13 C 2.207649 3.491803 0.000000 14 H 2.482320 4.161804 1.125991 0.000000 15 C 3.500296 2.192615 1.521272 2.174467 0.000000 16 H 4.141019 2.471314 2.181999 2.288365 1.122667 17 C 4.435341 2.934394 3.588612 3.477071 3.037500 18 C 2.863238 4.380881 2.940731 2.469963 3.451785 19 O 5.591679 3.120378 4.462979 4.334735 3.599943 20 O 2.970815 5.497429 3.397457 2.650575 4.248709 21 O 4.056586 4.044877 3.411409 2.882038 3.375536 22 H 2.595098 4.209947 1.126878 1.798121 2.191544 23 H 4.230949 2.580192 2.169299 2.886635 1.126154 16 17 18 19 20 16 H 0.000000 17 C 2.535405 0.000000 18 C 3.294617 2.276907 0.000000 19 O 2.858992 1.221012 3.401547 0.000000 20 O 4.084741 3.405883 1.221809 4.433038 0.000000 21 O 2.794739 1.409235 1.404640 2.230122 2.231621 22 H 2.937862 4.690535 3.969286 5.497714 4.227438 23 H 1.802648 4.059948 4.544198 4.437222 5.253895 21 22 23 21 O 0.000000 22 H 4.477826 0.000000 23 H 4.427530 2.291396 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 -2.253359 -0.848658 -0.648554 2 6 0 -1.302348 -1.394342 0.213371 3 6 0 -1.399247 1.292371 0.031187 4 6 0 -2.311894 0.543324 -0.731595 5 1 0 -2.834103 -1.486388 -1.328424 6 1 0 -2.943705 1.029544 -1.487520 7 6 0 0.358912 -0.765300 -1.094586 8 1 0 0.051198 -1.432797 -1.902571 9 6 0 0.265788 0.651115 -1.127809 10 1 0 -0.028112 1.240140 -2.002551 11 1 0 -1.263660 2.369092 -0.151298 12 1 0 -1.043161 -2.467287 0.193408 13 6 0 -1.069236 0.809622 1.399174 14 1 0 -0.107596 1.275714 1.753945 15 6 0 -0.966701 -0.705106 1.495878 16 1 0 0.053412 -1.004677 1.856446 17 6 0 1.514518 -1.087792 -0.213950 18 6 0 1.340322 1.182231 -0.244933 19 8 0 2.057451 -2.119431 0.149113 20 8 0 1.695479 2.298555 0.102199 21 8 0 2.075773 0.106773 0.279964 22 1 0 -1.873506 1.201229 2.084483 23 1 0 -1.700910 -1.076533 2.264774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150564 0.8772130 0.6772803 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 470.1016358302 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998751 0.047902 0.011042 -0.008891 Ang= 5.73 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) = -0.485334422884E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 0.001281104 -0.006587530 0.002356879 2 6 -0.013061757 0.004753936 -0.000054532 3 6 0.000778000 0.006515569 -0.008351787 4 6 -0.000158000 0.001453188 -0.001347766 5 1 -0.000289216 -0.000405978 -0.000846508 6 1 -0.000331047 -0.000380236 -0.000640682 7 6 0.003710075 -0.006698121 0.008592524 8 1 0.000107478 0.000776628 0.002638860 9 6 0.001655619 -0.002051743 0.000951707 10 1 0.003227110 0.000741590 0.001186336 11 1 0.001290403 -0.001370768 0.000360063 12 1 0.002930028 -0.000242349 -0.001587121 13 6 -0.005879053 -0.002599724 0.001555137 14 1 0.000325942 0.000172504 -0.000518102 15 6 0.004444011 -0.000794592 -0.003986516 16 1 -0.000519063 0.000202493 -0.001671964 17 6 0.002698163 0.003739424 -0.000811256 18 6 -0.001240378 -0.001998824 -0.000664690 19 8 0.000568031 0.000002068 0.000139480 20 8 0.000306763 0.001147659 -0.000596714 21 8 -0.001094090 0.001039942 0.002294188 22 1 -0.000281943 0.002625123 0.000461300 23 1 -0.000468181 -0.000040258 0.000541164 ------------------------------------------------------------------- Cartesian Forces: Max 0.013061757 RMS 0.003106958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015036773 RMS 0.002718246 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29623 0.00209 0.00360 0.00805 0.01051 Eigenvalues --- 0.01131 0.01630 0.02007 0.02104 0.02391 Eigenvalues --- 0.02655 0.02733 0.02848 0.03190 0.03500 Eigenvalues --- 0.03838 0.04073 0.04234 0.04287 0.04759 Eigenvalues --- 0.05198 0.06380 0.07318 0.08360 0.08444 Eigenvalues --- 0.08644 0.09216 0.09864 0.09967 0.10393 Eigenvalues --- 0.10787 0.13044 0.14259 0.15662 0.16572 Eigenvalues --- 0.16856 0.19723 0.20428 0.24802 0.27927 Eigenvalues --- 0.28171 0.30050 0.31383 0.31445 0.32090 Eigenvalues --- 0.32377 0.32478 0.34537 0.35467 0.36243 Eigenvalues --- 0.36764 0.38854 0.39432 0.40771 0.41984 Eigenvalues --- 0.44541 0.46776 0.50186 0.60660 0.68887 Eigenvalues --- 0.76657 1.19009 1.20266 Eigenvectors required to have negative eigenvalues: R4 D23 D1 A17 D25 1 -0.57495 -0.23356 0.20762 -0.17594 -0.17536 D24 D40 D34 D4 A18 1 -0.17063 0.16102 0.15912 0.15708 0.15404 RFO step: Lambda0=8.054946379D-04 Lambda=-5.45812878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06282695 RMS(Int)= 0.00137724 Iteration 2 RMS(Cart)= 0.00212120 RMS(Int)= 0.00043147 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00043147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63555 0.00289 0.00000 0.01003 0.01025 2.64580 R2 2.63746 -0.00561 0.00000 -0.00245 -0.00245 2.63501 R3 2.07542 0.00006 0.00000 0.00196 0.00196 2.07738 R4 4.16865 -0.01504 0.00000 -0.08143 -0.08143 4.08721 R5 2.08623 -0.00105 0.00000 -0.00487 -0.00487 2.08136 R6 2.82356 -0.00615 0.00000 -0.00383 -0.00359 2.81998 R7 2.65628 -0.00454 0.00000 -0.01242 -0.01264 2.64364 R8 2.07957 0.00115 0.00000 0.00502 0.00502 2.08459 R9 2.81140 0.00451 0.00000 0.00943 0.00919 2.82059 R10 2.07614 0.00037 0.00000 0.00193 0.00193 2.07807 R11 2.06411 -0.00128 0.00000 -0.00004 -0.00004 2.06408 R12 2.68315 0.00071 0.00000 -0.00719 -0.00716 2.67599 R13 2.81242 -0.00224 0.00000 -0.00860 -0.00864 2.80378 R14 2.06880 -0.00026 0.00000 -0.00247 -0.00247 2.06633 R15 2.81320 0.00150 0.00000 0.00113 0.00118 2.81438 R16 2.12781 -0.00048 0.00000 -0.00878 -0.00878 2.11904 R17 2.87479 -0.00023 0.00000 -0.00443 -0.00443 2.87035 R18 2.12949 -0.00084 0.00000 -0.00666 -0.00666 2.12284 R19 2.12153 0.00005 0.00000 0.00439 0.00439 2.12592 R20 2.12812 0.00010 0.00000 -0.00002 -0.00002 2.12811 R21 2.30738 -0.00023 0.00000 -0.00024 -0.00024 2.30714 R22 2.66307 0.00058 0.00000 0.00185 0.00181 2.66488 R23 2.30888 -0.00129 0.00000 -0.00183 -0.00183 2.30705 R24 2.65439 0.00243 0.00000 0.00795 0.00796 2.66234 A1 2.04384 0.00279 0.00000 0.01845 0.01839 2.06222 A2 2.11291 -0.00046 0.00000 -0.00340 -0.00351 2.10940 A3 2.11779 -0.00258 0.00000 -0.01839 -0.01851 2.09927 A4 1.60632 0.00238 0.00000 -0.00293 -0.00383 1.60249 A5 2.12843 -0.00292 0.00000 -0.00471 -0.00504 2.12339 A6 2.09805 0.00165 0.00000 -0.01237 -0.01309 2.08496 A7 1.66053 0.00613 0.00000 0.05185 0.05236 1.71289 A8 1.78055 -0.01148 0.00000 -0.06044 -0.06053 1.72002 A9 1.99445 0.00218 0.00000 0.02092 0.02187 2.01632 A10 2.10761 -0.00151 0.00000 -0.00981 -0.00956 2.09805 A11 2.06019 0.00215 0.00000 0.01980 0.01932 2.07950 A12 2.02933 -0.00066 0.00000 -0.00843 -0.00818 2.02115 A13 2.06230 -0.00318 0.00000 0.00352 0.00310 2.06541 A14 2.10185 0.00207 0.00000 -0.00088 -0.00067 2.10118 A15 2.10706 0.00078 0.00000 -0.00168 -0.00150 2.10556 A16 1.62300 0.00016 0.00000 -0.06971 -0.07055 1.55245 A17 1.82239 -0.00295 0.00000 0.08458 0.08468 1.90707 A18 1.74377 -0.00047 0.00000 -0.02503 -0.02655 1.71723 A19 2.18198 0.00102 0.00000 0.01002 0.01144 2.19341 A20 2.12238 -0.00181 0.00000 -0.01885 -0.02080 2.10158 A21 1.85556 0.00235 0.00000 0.01681 0.01701 1.87257 A22 2.18100 -0.00024 0.00000 0.00450 0.00423 2.18524 A23 1.86992 -0.00195 0.00000 -0.00985 -0.01007 1.85986 A24 2.06654 0.00207 0.00000 0.02798 0.02768 2.09422 A25 1.92287 0.00012 0.00000 0.00547 0.00545 1.92832 A26 1.97849 -0.00024 0.00000 -0.00476 -0.00507 1.97342 A27 1.86306 0.00177 0.00000 0.00970 0.00981 1.87287 A28 1.91194 0.00056 0.00000 0.01141 0.01153 1.92348 A29 1.84843 0.00016 0.00000 0.01740 0.01719 1.86561 A30 1.97099 -0.00216 0.00000 0.02426 0.02423 1.99522 A31 1.93553 -0.00127 0.00000 -0.02626 -0.02610 1.90943 A32 1.86236 0.00199 0.00000 0.01412 0.01382 1.87617 A33 1.92554 0.00064 0.00000 -0.01000 -0.00990 1.91564 A34 1.90483 0.00103 0.00000 0.00001 -0.00045 1.90438 A35 1.85992 -0.00002 0.00000 -0.00237 -0.00227 1.85765 A36 2.35222 -0.00029 0.00000 0.00448 0.00454 2.35676 A37 1.91023 -0.00014 0.00000 -0.00940 -0.00954 1.90069 A38 2.02071 0.00043 0.00000 0.00489 0.00495 2.02567 A39 2.35220 -0.00036 0.00000 0.00002 0.00002 2.35222 A40 1.90327 0.00037 0.00000 0.00146 0.00146 1.90474 A41 2.02771 -0.00001 0.00000 -0.00147 -0.00147 2.02623 A42 1.88548 -0.00058 0.00000 0.00105 0.00092 1.88640 A43 3.84155 0.00153 0.00000 0.00494 0.00473 3.84628 A44 2.13447 -0.00186 0.00000 -0.04404 -0.04416 2.09031 D1 -1.22173 0.01071 0.00000 0.04221 0.04223 -1.17950 D2 -2.92072 0.00228 0.00000 -0.01680 -0.01668 -2.93740 D3 0.61394 -0.00098 0.00000 -0.03292 -0.03276 0.58118 D4 1.78077 0.00850 0.00000 0.01402 0.01398 1.79474 D5 0.08178 0.00007 0.00000 -0.04498 -0.04494 0.03684 D6 -2.66675 -0.00319 0.00000 -0.06110 -0.06102 -2.72777 D7 0.02183 0.00236 0.00000 -0.01779 -0.01759 0.00424 D8 2.99900 0.00020 0.00000 -0.01139 -0.01124 2.98777 D9 -2.98025 0.00440 0.00000 0.00919 0.00925 -2.97101 D10 -0.00308 0.00224 0.00000 0.01559 0.01560 0.01252 D11 -1.14524 0.00088 0.00000 0.01591 0.01730 -1.12794 D12 1.07750 0.00125 0.00000 0.02342 0.02326 1.10076 D13 2.99454 0.00279 0.00000 0.05653 0.05582 3.05036 D14 0.98989 -0.00115 0.00000 0.01591 0.01753 1.00742 D15 -3.07057 -0.00078 0.00000 0.02342 0.02349 -3.04707 D16 -1.15352 0.00076 0.00000 0.05653 0.05605 -1.09747 D17 3.01757 0.00050 0.00000 0.03993 0.04057 3.05814 D18 -1.04288 0.00087 0.00000 0.04744 0.04653 -0.99635 D19 0.87417 0.00241 0.00000 0.08056 0.07909 0.95325 D20 -0.56818 0.00064 0.00000 0.03533 0.03498 -0.53320 D21 -2.73968 0.00241 0.00000 0.05063 0.05037 -2.68931 D22 1.52463 0.00195 0.00000 0.05898 0.05887 1.58351 D23 1.16935 -0.00317 0.00000 -0.00991 -0.00973 1.15962 D24 -1.00215 -0.00141 0.00000 0.00538 0.00566 -0.99649 D25 -3.02102 -0.00186 0.00000 0.01374 0.01416 -3.00686 D26 2.93795 -0.00129 0.00000 0.02522 0.02506 2.96300 D27 0.76644 0.00048 0.00000 0.04051 0.04045 0.80689 D28 -1.25242 0.00003 0.00000 0.04887 0.04895 -1.20348 D29 2.92049 -0.00006 0.00000 0.05001 0.05001 2.97051 D30 -0.05618 0.00199 0.00000 0.04352 0.04357 -0.01261 D31 -0.67087 -0.00023 0.00000 0.05192 0.05200 -0.61887 D32 2.63564 0.00181 0.00000 0.04543 0.04556 2.68120 D33 2.81227 0.00009 0.00000 -0.03201 -0.03219 2.78007 D34 0.66279 -0.00056 0.00000 -0.04761 -0.04775 0.61504 D35 -1.47168 0.00130 0.00000 -0.00357 -0.00359 -1.47527 D36 -0.75908 -0.00034 0.00000 -0.03097 -0.03105 -0.79013 D37 -2.90856 -0.00099 0.00000 -0.04657 -0.04661 -2.95517 D38 1.24016 0.00087 0.00000 -0.00253 -0.00245 1.23771 D39 -1.93450 0.00156 0.00000 0.05552 0.05583 -1.87867 D40 1.81115 0.00110 0.00000 0.00972 0.01029 1.82143 D41 -0.11527 -0.00010 0.00000 0.03607 0.03639 -0.07887 D42 -2.65281 -0.00056 0.00000 -0.00973 -0.00914 -2.66195 D43 2.51445 0.00236 0.00000 0.04568 0.04516 2.55961 D44 -0.02310 0.00190 0.00000 -0.00012 -0.00037 -0.02347 D45 1.27539 0.00069 0.00000 -0.06699 -0.06662 1.20877 D46 -1.87309 0.00111 0.00000 -0.07306 -0.07250 -1.94558 D47 -0.46593 0.00132 0.00000 0.03892 0.03879 -0.42714 D48 2.66878 0.00173 0.00000 0.03285 0.03292 2.70170 D49 -3.11710 -0.00200 0.00000 0.01985 0.01981 -3.09729 D50 0.01761 -0.00159 0.00000 0.01378 0.01393 0.03154 D51 -3.11695 -0.00054 0.00000 -0.01637 -0.01626 -3.13321 D52 0.02155 -0.00165 0.00000 -0.01375 -0.01350 0.00805 D53 0.58228 -0.00015 0.00000 -0.05029 -0.05038 0.53191 D54 -2.56240 -0.00127 0.00000 -0.04767 -0.04761 -2.61001 D55 -0.06191 0.00215 0.00000 0.01281 0.01268 -0.04923 D56 2.11505 -0.00064 0.00000 -0.01142 -0.01151 2.10354 D57 -2.13015 0.00032 0.00000 -0.02005 -0.02015 -2.15030 D58 -2.21739 0.00175 0.00000 0.00049 0.00048 -2.21691 D59 -0.04043 -0.00104 0.00000 -0.02374 -0.02371 -0.06414 D60 1.99756 -0.00008 0.00000 -0.03236 -0.03236 1.96520 D61 -0.00419 0.00059 0.00000 -0.02228 -0.02219 -0.02637 D62 3.13198 0.00092 0.00000 -0.02705 -0.02680 3.10518 D63 -0.01041 0.00061 0.00000 0.02217 0.02209 0.01168 D64 3.12874 -0.00028 0.00000 0.02425 0.02427 -3.13017 Item Value Threshold Converged? Maximum Force 0.015037 0.000450 NO RMS Force 0.002718 0.000300 NO Maximum Displacement 0.265360 0.001800 NO RMS Displacement 0.062448 0.001200 NO Predicted change in Energy=-2.644328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309146 0.969323 -0.458855 2 6 0 1.282955 1.432845 0.373221 3 6 0 1.553938 -1.252096 0.039434 4 6 0 2.448522 -0.407862 -0.626947 5 1 0 2.884427 1.665288 -1.085873 6 1 0 3.143060 -0.808982 -1.379266 7 6 0 -0.237196 0.743641 -1.002317 8 1 0 0.130544 1.462830 -1.737552 9 6 0 -0.160371 -0.665787 -1.115752 10 1 0 0.215029 -1.208503 -1.987635 11 1 0 1.529494 -2.330007 -0.193757 12 1 0 0.997312 2.496197 0.401368 13 6 0 1.069016 -0.870197 1.398418 14 1 0 0.114557 -1.407044 1.639707 15 6 0 0.884764 0.628253 1.565253 16 1 0 -0.186012 0.852940 1.827080 17 6 0 -1.431504 1.055336 -0.179011 18 6 0 -1.297589 -1.217686 -0.328243 19 8 0 -1.981241 2.080329 0.192131 20 8 0 -1.704070 -2.340982 -0.076393 21 8 0 -2.033993 -0.153052 0.227743 22 1 0 1.837435 -1.221941 2.138510 23 1 0 1.506402 0.981598 2.435264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400097 0.000000 3 C 2.398611 2.719146 0.000000 4 C 1.394388 2.397308 1.398955 0.000000 5 H 1.099303 2.178922 3.398183 2.167620 0.000000 6 H 2.169087 3.399557 2.175860 1.099665 2.504991 7 C 2.613455 2.162861 2.876869 2.946175 3.255909 8 H 2.573893 2.405060 3.543241 3.178987 2.837172 9 C 3.033746 2.950337 2.148737 2.666792 3.834788 10 H 3.386063 3.700111 2.429731 2.735140 4.024616 11 H 3.400546 3.813305 1.103117 2.174145 4.312087 12 H 2.189117 1.101409 3.806643 3.405436 2.542341 13 C 2.893306 2.529980 1.492593 2.493771 3.986992 14 H 3.855814 3.321762 2.157939 3.403451 4.953805 15 C 2.498440 1.492268 2.512296 2.885241 3.478874 16 H 3.385980 2.146592 3.264090 3.814792 4.309617 17 C 3.752090 2.795668 3.779528 4.170875 4.452157 18 C 4.220025 3.765179 2.875340 3.844267 5.135640 19 O 4.479457 3.332716 4.860644 5.146337 5.047799 20 O 5.216349 4.833863 3.437107 4.613468 6.174427 21 O 4.538061 3.679452 3.757207 4.570379 5.405812 22 H 3.430809 3.235982 2.118348 2.946846 4.452969 23 H 3.003410 2.122633 3.275919 3.492180 3.842498 6 7 8 9 10 6 H 0.000000 7 C 3.738831 0.000000 8 H 3.790086 1.092262 0.000000 9 C 3.317017 1.416071 2.236578 0.000000 10 H 3.017134 2.232986 2.684343 1.093456 0.000000 11 H 2.514467 3.636245 4.327353 2.544670 2.490701 12 H 4.324245 2.562381 2.528658 3.693241 4.477064 13 C 3.467122 3.173987 4.019708 2.806105 3.508433 14 H 4.317835 3.424831 4.431965 2.866636 3.634161 15 C 3.979414 2.804376 3.489110 3.155097 4.055273 16 H 4.911757 2.831970 3.630259 3.311714 4.354587 17 C 5.083595 1.483698 2.243903 2.335708 3.332741 18 C 4.581599 2.329295 3.348266 1.489305 2.245369 19 O 6.088995 2.501026 2.926537 3.545036 4.515683 20 O 5.247777 3.538919 4.538088 2.503907 2.935694 21 O 5.460274 2.354906 3.340461 2.361850 3.328660 22 H 3.774909 4.246458 5.014513 3.858855 4.433673 23 H 4.520560 3.861829 4.420064 4.254612 5.101590 11 12 13 14 15 11 H 0.000000 12 H 4.891792 0.000000 13 C 2.208644 3.511674 0.000000 14 H 2.493090 4.189037 1.121346 0.000000 15 C 3.501585 2.203749 1.518926 2.177429 0.000000 16 H 4.142209 2.476531 2.174407 2.287570 1.124989 17 C 4.497586 2.883066 3.528252 3.429483 2.930863 18 C 3.041010 4.426266 2.950072 2.429576 3.428628 19 O 5.650241 3.014715 4.411892 4.318519 3.493991 20 O 3.235712 5.560937 3.468181 2.669202 4.267718 21 O 4.197051 4.029575 3.393146 2.860490 3.304317 22 H 2.600405 4.189036 1.123356 1.803158 2.158570 23 H 4.228358 2.586487 2.166910 2.876761 1.126146 16 17 18 19 20 16 H 0.000000 17 C 2.369939 0.000000 18 C 3.188810 2.281849 0.000000 19 O 2.720732 1.220887 3.408089 0.000000 20 O 4.016073 3.408782 1.220839 4.438121 0.000000 21 O 2.642901 1.410192 1.408850 2.234287 2.233469 22 H 2.914869 4.608998 3.989144 5.410699 4.324385 23 H 1.802972 3.933340 4.509566 4.289814 5.258810 21 22 23 21 O 0.000000 22 H 4.447641 0.000000 23 H 4.323768 2.247939 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 -2.305779 -0.765947 -0.611343 2 6 0 -1.344744 -1.356027 0.218410 3 6 0 -1.403323 1.357009 0.045898 4 6 0 -2.336307 0.625489 -0.696730 5 1 0 -2.910725 -1.376732 -1.296507 6 1 0 -2.974053 1.123255 -1.441562 7 6 0 0.266657 -0.703588 -1.068321 8 1 0 -0.129649 -1.346856 -1.857108 9 6 0 0.299101 0.711852 -1.095416 10 1 0 -0.006094 1.333306 -1.941759 11 1 0 -1.290818 2.441975 -0.118595 12 1 0 -1.140427 -2.437889 0.187907 13 6 0 -0.992821 0.857846 1.391319 14 1 0 -0.009283 1.304488 1.692286 15 6 0 -0.926587 -0.657640 1.469115 16 1 0 0.115307 -0.979051 1.746153 17 6 0 1.406880 -1.154911 -0.233121 18 6 0 1.448121 1.126542 -0.243469 19 8 0 1.866105 -2.239504 0.088338 20 8 0 1.928982 2.198171 0.089444 21 8 0 2.084408 -0.022946 0.265129 22 1 0 -1.756508 1.222141 2.130237 23 1 0 -1.600900 -1.014151 2.297611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2250419 0.8780699 0.6716485 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 470.4920114371 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 -0.005295 -0.008924 0.027267 Ang= -3.34 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) = -0.497944235781E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 -0.000841842 -0.001132776 0.001574716 2 6 -0.002925443 -0.008330806 -0.003131282 3 6 -0.005085032 -0.000492655 -0.000607994 4 6 -0.000313093 0.002140819 -0.000369282 5 1 0.000081874 0.000475206 0.000467669 6 1 -0.000266893 -0.000034769 -0.000010731 7 6 0.002644483 0.003562650 -0.000207097 8 1 -0.001367660 -0.000143979 -0.001798801 9 6 0.005682453 0.001717583 0.002608199 10 1 0.000845854 -0.000286068 0.000837405 11 1 -0.000070535 0.000654446 0.000001823 12 1 0.001479202 0.000327577 -0.000795966 13 6 0.002709896 0.000793015 -0.003524352 14 1 -0.000825492 -0.000800912 0.000215791 15 6 -0.000709950 0.004383844 0.001322825 16 1 0.000426518 0.000081270 0.001401654 17 6 -0.002518629 -0.000783175 -0.000435656 18 6 0.000762428 -0.000848362 0.000519989 19 8 0.000491515 -0.000251384 0.000402481 20 8 0.000050179 0.000702320 -0.000255662 21 8 -0.000911329 -0.000134505 0.000641704 22 1 0.000766761 -0.001729668 0.001244619 23 1 -0.000105265 0.000130328 -0.000102051 ------------------------------------------------------------------- Cartesian Forces: Max 0.008330806 RMS 0.001931318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009885318 RMS 0.001956586 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.27920 0.00298 0.00429 0.00803 0.00985 Eigenvalues --- 0.01135 0.01423 0.01894 0.02103 0.02350 Eigenvalues --- 0.02645 0.02706 0.02861 0.03458 0.03527 Eigenvalues --- 0.03863 0.04072 0.04214 0.04465 0.05081 Eigenvalues --- 0.05234 0.06484 0.07310 0.08340 0.08427 Eigenvalues --- 0.08649 0.09213 0.09843 0.09994 0.10388 Eigenvalues --- 0.10780 0.13051 0.14409 0.16279 0.16729 Eigenvalues --- 0.17418 0.19708 0.20450 0.24812 0.27913 Eigenvalues --- 0.28306 0.30111 0.31387 0.31445 0.32183 Eigenvalues --- 0.32397 0.32525 0.34537 0.35518 0.36255 Eigenvalues --- 0.36760 0.38959 0.39470 0.40740 0.42024 Eigenvalues --- 0.44574 0.46744 0.50179 0.60609 0.68889 Eigenvalues --- 0.76608 1.19009 1.20266 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D24 1 -0.61054 -0.23708 0.22303 -0.17048 -0.16943 A7 D40 D4 D34 A18 1 0.16555 0.16395 0.16291 0.14811 0.14265 RFO step: Lambda0=6.941524740D-04 Lambda=-2.15498089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05331126 RMS(Int)= 0.00097794 Iteration 2 RMS(Cart)= 0.00174119 RMS(Int)= 0.00014044 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00014044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64580 -0.00313 0.00000 -0.01587 -0.01582 2.62998 R2 2.63501 -0.00218 0.00000 0.00416 0.00422 2.63923 R3 2.07738 0.00008 0.00000 0.00065 0.00065 2.07803 R4 4.08721 -0.00659 0.00000 0.01781 0.01781 4.10503 R5 2.08136 -0.00009 0.00000 0.00185 0.00185 2.08321 R6 2.81998 -0.00055 0.00000 -0.00311 -0.00308 2.81690 R7 2.64364 0.00060 0.00000 -0.00636 -0.00636 2.63728 R8 2.08459 -0.00064 0.00000 -0.00102 -0.00102 2.08357 R9 2.82059 -0.00149 0.00000 -0.00594 -0.00602 2.81457 R10 2.07807 -0.00015 0.00000 -0.00060 -0.00060 2.07747 R11 2.06408 0.00066 0.00000 0.00061 0.00061 2.06469 R12 2.67599 -0.00150 0.00000 -0.01163 -0.01162 2.66437 R13 2.80378 0.00143 0.00000 0.00926 0.00914 2.81292 R14 2.06633 -0.00024 0.00000 -0.00123 -0.00123 2.06511 R15 2.81438 0.00038 0.00000 -0.00240 -0.00227 2.81211 R16 2.11904 0.00113 0.00000 0.00584 0.00584 2.12487 R17 2.87035 0.00168 0.00000 0.00630 0.00624 2.87660 R18 2.12284 0.00189 0.00000 0.00590 0.00590 2.12873 R19 2.12592 -0.00006 0.00000 -0.00083 -0.00083 2.12509 R20 2.12811 -0.00010 0.00000 -0.00046 -0.00046 2.12765 R21 2.30714 -0.00031 0.00000 -0.00082 -0.00082 2.30632 R22 2.66488 0.00042 0.00000 -0.00002 -0.00011 2.66477 R23 2.30705 -0.00072 0.00000 -0.00055 -0.00055 2.30650 R24 2.66234 0.00082 0.00000 0.00064 0.00070 2.66304 A1 2.06222 -0.00077 0.00000 0.00065 0.00067 2.06289 A2 2.10940 -0.00005 0.00000 -0.00131 -0.00132 2.10808 A3 2.09927 0.00060 0.00000 -0.00053 -0.00058 2.09870 A4 1.60249 -0.00486 0.00000 0.01206 0.01197 1.61446 A5 2.12339 -0.00077 0.00000 -0.01901 -0.01902 2.10437 A6 2.08496 0.00216 0.00000 0.00624 0.00603 2.09099 A7 1.71289 0.00385 0.00000 -0.00135 -0.00130 1.71159 A8 1.72002 0.00079 0.00000 0.01341 0.01335 1.73337 A9 2.01632 -0.00124 0.00000 0.00387 0.00376 2.02008 A10 2.09805 0.00001 0.00000 -0.00179 -0.00184 2.09621 A11 2.07950 -0.00041 0.00000 0.00892 0.00876 2.08826 A12 2.02115 0.00013 0.00000 0.00205 0.00200 2.02315 A13 2.06541 0.00011 0.00000 -0.00344 -0.00350 2.06191 A14 2.10118 -0.00001 0.00000 -0.00068 -0.00069 2.10049 A15 2.10556 -0.00021 0.00000 0.00230 0.00228 2.10783 A16 1.55245 0.00396 0.00000 0.01242 0.01238 1.56482 A17 1.90707 -0.00989 0.00000 -0.03835 -0.03822 1.86885 A18 1.71723 0.00438 0.00000 0.03358 0.03349 1.75072 A19 2.19341 0.00009 0.00000 0.00540 0.00539 2.19880 A20 2.10158 -0.00018 0.00000 -0.00231 -0.00268 2.09889 A21 1.87257 0.00086 0.00000 -0.00614 -0.00577 1.86680 A22 2.18524 0.00046 0.00000 0.01464 0.01404 2.19927 A23 1.85986 -0.00038 0.00000 0.00832 0.00787 1.86773 A24 2.09422 -0.00029 0.00000 0.00834 0.00755 2.10177 A25 1.92832 -0.00071 0.00000 -0.00095 -0.00092 1.92740 A26 1.97342 -0.00005 0.00000 0.00500 0.00488 1.97830 A27 1.87287 -0.00014 0.00000 -0.00146 -0.00142 1.87145 A28 1.92348 -0.00029 0.00000 -0.00734 -0.00727 1.91620 A29 1.86561 -0.00015 0.00000 -0.01164 -0.01169 1.85392 A30 1.99522 -0.00223 0.00000 -0.01038 -0.01040 1.98482 A31 1.90943 0.00212 0.00000 0.01216 0.01217 1.92161 A32 1.87617 -0.00033 0.00000 0.00200 0.00201 1.87818 A33 1.91564 -0.00109 0.00000 -0.00099 -0.00091 1.91473 A34 1.90438 0.00239 0.00000 0.00578 0.00576 1.91014 A35 1.85765 -0.00074 0.00000 -0.00855 -0.00856 1.84909 A36 2.35676 0.00024 0.00000 -0.00257 -0.00248 2.35428 A37 1.90069 -0.00053 0.00000 0.00268 0.00248 1.90317 A38 2.02567 0.00030 0.00000 -0.00003 0.00005 2.02572 A39 2.35222 -0.00018 0.00000 0.00108 0.00098 2.35319 A40 1.90474 0.00058 0.00000 -0.00144 -0.00125 1.90349 A41 2.02623 -0.00040 0.00000 0.00036 0.00025 2.02648 A42 1.88640 -0.00048 0.00000 -0.00303 -0.00305 1.88335 A43 3.84628 -0.00019 0.00000 0.00354 0.00347 3.84975 A44 2.09031 0.00161 0.00000 0.02190 0.02185 2.11216 D1 -1.17950 0.00326 0.00000 -0.01173 -0.01174 -1.19124 D2 -2.93740 0.00190 0.00000 -0.01494 -0.01473 -2.95213 D3 0.58118 0.00166 0.00000 0.01168 0.01173 0.59291 D4 1.79474 0.00184 0.00000 -0.01988 -0.01992 1.77482 D5 0.03684 0.00048 0.00000 -0.02308 -0.02291 0.01394 D6 -2.72777 0.00024 0.00000 0.00353 0.00355 -2.72421 D7 0.00424 -0.00017 0.00000 -0.00839 -0.00831 -0.00407 D8 2.98777 -0.00093 0.00000 -0.02116 -0.02113 2.96663 D9 -2.97101 0.00131 0.00000 -0.00022 -0.00011 -2.97112 D10 0.01252 0.00055 0.00000 -0.01298 -0.01293 -0.00041 D11 -1.12794 0.00056 0.00000 -0.06268 -0.06249 -1.19042 D12 1.10076 -0.00010 0.00000 -0.06097 -0.06078 1.03998 D13 3.05036 -0.00019 0.00000 -0.06455 -0.06483 2.98553 D14 1.00742 -0.00066 0.00000 -0.07993 -0.07975 0.92767 D15 -3.04707 -0.00131 0.00000 -0.07822 -0.07804 -3.12511 D16 -1.09747 -0.00140 0.00000 -0.08179 -0.08210 -1.17957 D17 3.05814 -0.00081 0.00000 -0.07302 -0.07291 2.98523 D18 -0.99635 -0.00146 0.00000 -0.07131 -0.07120 -1.06755 D19 0.95325 -0.00156 0.00000 -0.07489 -0.07526 0.87799 D20 -0.53320 -0.00069 0.00000 -0.02137 -0.02138 -0.55458 D21 -2.68931 0.00071 0.00000 -0.02200 -0.02204 -2.71135 D22 1.58351 0.00068 0.00000 -0.01925 -0.01931 1.56419 D23 1.15962 -0.00543 0.00000 0.00200 0.00204 1.16166 D24 -0.99649 -0.00403 0.00000 0.00136 0.00138 -0.99511 D25 -3.00686 -0.00406 0.00000 0.00411 0.00411 -3.00275 D26 2.96300 -0.00095 0.00000 0.00855 0.00869 2.97169 D27 0.80689 0.00045 0.00000 0.00792 0.00803 0.81492 D28 -1.20348 0.00041 0.00000 0.01066 0.01075 -1.19272 D29 2.97051 -0.00045 0.00000 -0.00420 -0.00425 2.96626 D30 -0.01261 0.00030 0.00000 0.00888 0.00891 -0.00370 D31 -0.61887 -0.00109 0.00000 0.01934 0.01930 -0.59957 D32 2.68120 -0.00034 0.00000 0.03242 0.03246 2.71366 D33 2.78007 0.00056 0.00000 -0.03546 -0.03554 2.74453 D34 0.61504 0.00153 0.00000 -0.02878 -0.02888 0.58616 D35 -1.47527 -0.00008 0.00000 -0.05068 -0.05073 -1.52600 D36 -0.79013 -0.00007 0.00000 -0.01400 -0.01400 -0.80413 D37 -2.95517 0.00089 0.00000 -0.00732 -0.00734 -2.96251 D38 1.23771 -0.00072 0.00000 -0.02922 -0.02919 1.20852 D39 -1.87867 0.00187 0.00000 0.09109 0.09129 -1.78738 D40 1.82143 0.00239 0.00000 0.03390 0.03396 1.85539 D41 -0.07887 -0.00088 0.00000 0.07916 0.07932 0.00045 D42 -2.66195 -0.00036 0.00000 0.02197 0.02199 -2.63996 D43 2.55961 0.00065 0.00000 0.07174 0.07179 2.63140 D44 -0.02347 0.00117 0.00000 0.01456 0.01446 -0.00901 D45 1.20877 0.00566 0.00000 0.00922 0.00920 1.21797 D46 -1.94558 0.00713 0.00000 0.01729 0.01735 -1.92824 D47 -0.42714 -0.00157 0.00000 -0.02500 -0.02493 -0.45207 D48 2.70170 -0.00011 0.00000 -0.01693 -0.01679 2.68491 D49 -3.09729 -0.00307 0.00000 -0.02080 -0.02079 -3.11808 D50 0.03154 -0.00161 0.00000 -0.01273 -0.01264 0.01890 D51 -3.13321 -0.00048 0.00000 -0.01952 -0.01955 3.13042 D52 0.00805 -0.00036 0.00000 -0.01177 -0.01174 -0.00368 D53 0.53191 -0.00029 0.00000 -0.07553 -0.07551 0.45639 D54 -2.61001 -0.00017 0.00000 -0.06778 -0.06769 -2.67771 D55 -0.04923 -0.00142 0.00000 0.02809 0.02804 -0.02118 D56 2.10354 -0.00110 0.00000 0.03577 0.03578 2.13932 D57 -2.15030 -0.00125 0.00000 0.02824 0.02825 -2.12205 D58 -2.21691 -0.00023 0.00000 0.03128 0.03124 -2.18567 D59 -0.06414 0.00009 0.00000 0.03896 0.03898 -0.02516 D60 1.96520 -0.00005 0.00000 0.03143 0.03145 1.99665 D61 -0.02637 0.00141 0.00000 0.00521 0.00520 -0.02117 D62 3.10518 0.00256 0.00000 0.01153 0.01160 3.11678 D63 0.01168 -0.00065 0.00000 0.00393 0.00386 0.01554 D64 -3.13017 -0.00056 0.00000 0.01006 0.01003 -3.12014 Item Value Threshold Converged? Maximum Force 0.009885 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.172866 0.001800 NO RMS Displacement 0.053628 0.001200 NO Predicted change in Energy=-8.397501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309884 0.940569 -0.470484 2 6 0 1.304125 1.428035 0.358810 3 6 0 1.528971 -1.259109 0.066392 4 6 0 2.425658 -0.442713 -0.624349 5 1 0 2.886229 1.619781 -1.115248 6 1 0 3.092853 -0.862461 -1.390659 7 6 0 -0.261850 0.777725 -0.999000 8 1 0 0.064673 1.527041 -1.724020 9 6 0 -0.135458 -0.619634 -1.137922 10 1 0 0.306506 -1.143277 -1.989211 11 1 0 1.480027 -2.338105 -0.155086 12 1 0 1.060510 2.503081 0.372382 13 6 0 1.047350 -0.848801 1.414731 14 1 0 0.068649 -1.349434 1.651088 15 6 0 0.906351 0.658700 1.572030 16 1 0 -0.150250 0.912577 1.861428 17 6 0 -1.464038 1.023314 -0.156289 18 6 0 -1.251676 -1.236178 -0.370858 19 8 0 -2.039375 2.018191 0.254455 20 8 0 -1.622871 -2.379803 -0.160929 21 8 0 -2.024630 -0.215374 0.217698 22 1 0 1.789845 -1.238356 2.166993 23 1 0 1.553140 1.008673 2.424577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391727 0.000000 3 C 2.395129 2.712344 0.000000 4 C 1.396619 2.392517 1.395590 0.000000 5 H 1.099646 2.170867 3.395059 2.169559 0.000000 6 H 2.170409 3.392132 2.173948 1.099348 2.506006 7 C 2.630526 2.172287 2.913897 2.975321 3.260824 8 H 2.637476 2.425742 3.621101 3.265495 2.887972 9 C 2.976475 2.916429 2.151656 2.618086 3.761128 10 H 3.265344 3.622167 2.394440 2.616189 3.879854 11 H 3.396739 3.805107 1.102579 2.169548 4.308616 12 H 2.170899 1.102386 3.803571 3.396292 2.515255 13 C 2.889614 2.522872 1.489406 2.494491 3.984490 14 H 3.842957 3.303138 2.156841 3.399302 4.940405 15 C 2.494237 1.490638 2.516464 2.888855 3.473478 16 H 3.389817 2.153779 3.279963 3.827689 4.310561 17 C 3.787882 2.844618 3.770563 4.183067 4.494462 18 C 4.175268 3.763319 2.814909 3.770495 5.082605 19 O 4.539038 3.396788 4.848624 5.173477 5.128001 20 O 5.156283 4.830846 3.352870 4.511947 6.102407 21 O 4.538481 3.715012 3.706799 4.534952 5.409350 22 H 3.460410 3.258081 2.116840 2.971346 4.488219 23 H 2.993105 2.122561 3.271767 3.487658 3.831571 6 7 8 9 10 6 H 0.000000 7 C 3.754682 0.000000 8 H 3.871785 1.092587 0.000000 9 C 3.247280 1.409925 2.234229 0.000000 10 H 2.863713 2.234680 2.694329 1.092807 0.000000 11 H 2.511050 3.668068 4.405012 2.555171 2.483703 12 H 4.308781 2.570248 2.517786 3.669156 4.409259 13 C 3.471956 3.191502 4.057343 2.822691 3.496053 14 H 4.316848 3.414236 4.434578 2.890129 3.653882 15 C 3.983998 2.826492 3.510895 3.172277 4.036009 16 H 4.923875 2.865779 3.644063 3.368084 4.388916 17 C 5.083804 1.488533 2.246882 2.329808 3.344928 18 C 4.478235 2.330263 3.346521 1.488105 2.248472 19 O 6.110999 2.503897 2.929609 3.538606 4.531233 20 O 5.104176 3.539029 4.533706 2.503020 2.931570 21 O 5.403162 2.360930 3.342374 2.360107 3.341503 22 H 3.807363 4.277563 5.075788 3.874541 4.413997 23 H 4.519721 3.881805 4.437916 4.265460 5.066213 11 12 13 14 15 11 H 0.000000 12 H 4.887872 0.000000 13 C 2.206708 3.510238 0.000000 14 H 2.496341 4.178606 1.124435 0.000000 15 C 3.506119 2.205597 1.522229 2.177291 0.000000 16 H 4.158252 2.492569 2.176289 2.282291 1.124549 17 C 4.468406 2.973641 3.504281 3.353457 2.956141 18 C 2.953472 4.458774 2.936650 2.417510 3.467341 19 O 5.615267 3.139795 4.369640 4.211324 3.501645 20 O 3.103183 5.597098 3.457854 2.684456 4.316551 21 O 4.114313 4.114852 3.357257 2.778942 3.344976 22 H 2.587950 4.213183 1.126477 1.800281 2.175630 23 H 4.226219 2.586009 2.173896 2.891828 1.125902 16 17 18 19 20 16 H 0.000000 17 C 2.410287 0.000000 18 C 3.288372 2.279571 0.000000 19 O 2.715426 1.220452 3.406230 0.000000 20 O 4.135010 3.406825 1.220547 4.437158 0.000000 21 O 2.736315 1.410134 1.409219 2.233915 2.233724 22 H 2.912705 4.593533 3.961255 5.378273 4.285878 23 H 1.796639 3.970447 4.552012 4.316795 5.315417 21 22 23 21 O 0.000000 22 H 4.404141 0.000000 23 H 4.378247 2.274098 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 -2.299107 -0.731694 -0.653441 2 6 0 -1.362992 -1.368777 0.155708 3 6 0 -1.380539 1.343178 0.113227 4 6 0 -2.308044 0.664669 -0.678627 5 1 0 -2.899057 -1.302600 -1.376869 6 1 0 -2.913995 1.202967 -1.421342 7 6 0 0.295497 -0.716569 -1.086415 8 1 0 -0.057594 -1.368636 -1.888836 9 6 0 0.276448 0.693196 -1.095715 10 1 0 -0.094306 1.325386 -1.906335 11 1 0 -1.244958 2.431179 -0.003180 12 1 0 -1.198988 -2.455860 0.074429 13 6 0 -0.980454 0.774527 1.430382 14 1 0 0.022659 1.175333 1.742591 15 6 0 -0.955550 -0.747397 1.447946 16 1 0 0.068286 -1.106502 1.743606 17 6 0 1.444500 -1.129679 -0.235025 18 6 0 1.405362 1.149549 -0.240291 19 8 0 1.930214 -2.199109 0.096496 20 8 0 1.850810 2.237332 0.088405 21 8 0 2.079544 0.022918 0.271645 22 1 0 -1.720014 1.148135 2.193546 23 1 0 -1.657305 -1.124548 2.243529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212934 0.8808270 0.6750065 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 470.6251026507 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.010890 0.001596 -0.006024 Ang= -1.44 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) = -0.503191721866E-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 0.002457883 -0.001735808 -0.002554137 2 6 -0.003328235 -0.000021142 0.002347595 3 6 0.000427627 -0.000223834 -0.000146942 4 6 0.000768638 0.001169403 0.000307449 5 1 0.000239631 0.000128012 0.000213211 6 1 0.000218724 -0.000147030 0.000154417 7 6 -0.000240377 0.002007044 0.000567231 8 1 -0.000046353 -0.000029559 -0.000083822 9 6 0.001122886 -0.002251535 0.000063034 10 1 -0.001024626 0.000155108 -0.000950212 11 1 -0.000588904 0.000005468 0.000062185 12 1 -0.000110305 -0.000113860 -0.000190764 13 6 0.000244199 0.000469852 0.000361840 14 1 0.000302899 -0.000199108 -0.000269965 15 6 -0.000704720 0.000371063 0.000735576 16 1 -0.000021099 0.000253150 -0.000081403 17 6 0.000484385 -0.000182326 0.000103383 18 6 -0.000976646 -0.000073506 -0.000497496 19 8 0.000135718 -0.000001607 0.000067560 20 8 0.000078978 -0.000106104 0.000140233 21 8 0.000127159 0.000202392 -0.000015205 22 1 -0.000152951 0.000640939 0.000043111 23 1 0.000585487 -0.000317011 -0.000376879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003328235 RMS 0.000870732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003477618 RMS 0.000628979 Search for a saddle point. Step number 22 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 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.28164 0.00087 0.00434 0.00807 0.01058 Eigenvalues --- 0.01173 0.01568 0.01904 0.02102 0.02337 Eigenvalues --- 0.02649 0.02732 0.02862 0.03465 0.03540 Eigenvalues --- 0.03881 0.04075 0.04231 0.04479 0.05120 Eigenvalues --- 0.05237 0.06520 0.07307 0.08303 0.08418 Eigenvalues --- 0.08646 0.09235 0.09835 0.09961 0.10357 Eigenvalues --- 0.10749 0.13068 0.14495 0.16292 0.16728 Eigenvalues --- 0.17683 0.19736 0.20440 0.24812 0.27934 Eigenvalues --- 0.28312 0.30133 0.31388 0.31445 0.32222 Eigenvalues --- 0.32402 0.32533 0.34613 0.35526 0.36261 Eigenvalues --- 0.36757 0.39026 0.39467 0.40750 0.42025 Eigenvalues --- 0.44615 0.46719 0.50132 0.60709 0.68948 Eigenvalues --- 0.76593 1.19009 1.20266 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D24 1 -0.60563 -0.23688 0.22233 -0.17097 -0.16953 A7 D4 D40 D34 A18 1 0.16353 0.16351 0.16240 0.15061 0.14451 RFO step: Lambda0=9.801554855D-06 Lambda=-4.89921191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05634353 RMS(Int)= 0.00120272 Iteration 2 RMS(Cart)= 0.00163114 RMS(Int)= 0.00021816 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00021816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62998 0.00348 0.00000 0.02472 0.02484 2.65482 R2 2.63923 -0.00096 0.00000 -0.00503 -0.00467 2.63456 R3 2.07803 0.00008 0.00000 -0.00067 -0.00067 2.07736 R4 4.10503 0.00071 0.00000 -0.03418 -0.03418 4.07085 R5 2.08321 -0.00009 0.00000 -0.00034 -0.00034 2.08287 R6 2.81690 -0.00065 0.00000 -0.00506 -0.00525 2.81165 R7 2.63728 0.00053 0.00000 -0.00219 -0.00196 2.63532 R8 2.08357 0.00001 0.00000 -0.00188 -0.00188 2.08169 R9 2.81457 0.00044 0.00000 0.00072 0.00062 2.81518 R10 2.07747 0.00008 0.00000 0.00063 0.00063 2.07810 R11 2.06469 0.00002 0.00000 0.00112 0.00112 2.06581 R12 2.66437 0.00210 0.00000 0.00666 0.00663 2.67100 R13 2.81292 -0.00046 0.00000 0.00085 0.00084 2.81376 R14 2.06511 0.00025 0.00000 -0.00122 -0.00122 2.06389 R15 2.81211 0.00040 0.00000 -0.00277 -0.00278 2.80933 R16 2.12487 -0.00023 0.00000 0.00104 0.00104 2.12591 R17 2.87660 -0.00068 0.00000 -0.00131 -0.00168 2.87492 R18 2.12873 -0.00029 0.00000 -0.00134 -0.00134 2.12739 R19 2.12509 0.00006 0.00000 -0.00209 -0.00209 2.12300 R20 2.12765 -0.00005 0.00000 0.00047 0.00047 2.12812 R21 2.30632 -0.00004 0.00000 0.00035 0.00035 2.30667 R22 2.66477 -0.00001 0.00000 -0.00269 -0.00266 2.66211 R23 2.30650 0.00010 0.00000 -0.00003 -0.00003 2.30647 R24 2.66304 0.00010 0.00000 0.00228 0.00230 2.66534 A1 2.06289 -0.00016 0.00000 -0.00159 -0.00189 2.06099 A2 2.10808 0.00002 0.00000 -0.00460 -0.00445 2.10363 A3 2.09870 0.00022 0.00000 0.00715 0.00726 2.10596 A4 1.61446 0.00100 0.00000 0.01898 0.01904 1.63350 A5 2.10437 -0.00002 0.00000 -0.01764 -0.01752 2.08685 A6 2.09099 -0.00016 0.00000 -0.00875 -0.00942 2.08156 A7 1.71159 -0.00108 0.00000 -0.00242 -0.00249 1.70910 A8 1.73337 0.00058 0.00000 0.01689 0.01702 1.75039 A9 2.02008 -0.00003 0.00000 0.01290 0.01276 2.03284 A10 2.09621 0.00024 0.00000 0.01596 0.01607 2.11228 A11 2.08826 0.00010 0.00000 0.00768 0.00700 2.09527 A12 2.02315 -0.00035 0.00000 -0.00867 -0.00888 2.01427 A13 2.06191 -0.00021 0.00000 -0.00273 -0.00292 2.05898 A14 2.10049 0.00022 0.00000 0.00618 0.00624 2.10673 A15 2.10783 0.00002 0.00000 -0.00372 -0.00362 2.10421 A16 1.56482 -0.00055 0.00000 -0.00233 -0.00236 1.56247 A17 1.86885 0.00253 0.00000 0.02355 0.02358 1.89244 A18 1.75072 -0.00154 0.00000 -0.00468 -0.00464 1.74608 A19 2.19880 -0.00030 0.00000 -0.00299 -0.00306 2.19574 A20 2.09889 0.00028 0.00000 -0.00266 -0.00267 2.09622 A21 1.86680 -0.00022 0.00000 -0.00295 -0.00306 1.86374 A22 2.19927 -0.00013 0.00000 0.00110 0.00109 2.20036 A23 1.86773 -0.00031 0.00000 0.00091 0.00070 1.86843 A24 2.10177 0.00020 0.00000 0.00679 0.00683 2.10860 A25 1.92740 -0.00014 0.00000 -0.01803 -0.01785 1.90955 A26 1.97830 0.00052 0.00000 0.01247 0.01168 1.98998 A27 1.87145 0.00013 0.00000 0.00944 0.00982 1.88127 A28 1.91620 -0.00002 0.00000 0.00751 0.00799 1.92420 A29 1.85392 -0.00002 0.00000 0.00413 0.00408 1.85801 A30 1.98482 -0.00020 0.00000 -0.01212 -0.01323 1.97159 A31 1.92161 -0.00032 0.00000 0.00740 0.00776 1.92937 A32 1.87818 0.00015 0.00000 -0.00645 -0.00633 1.87185 A33 1.91473 0.00061 0.00000 0.00855 0.00911 1.92384 A34 1.91014 -0.00044 0.00000 -0.00698 -0.00703 1.90311 A35 1.84909 0.00022 0.00000 0.01079 0.01068 1.85977 A36 2.35428 -0.00019 0.00000 -0.00252 -0.00248 2.35180 A37 1.90317 0.00026 0.00000 0.00212 0.00204 1.90521 A38 2.02572 -0.00006 0.00000 0.00041 0.00045 2.02617 A39 2.35319 0.00003 0.00000 0.00151 0.00156 2.35475 A40 1.90349 -0.00010 0.00000 -0.00020 -0.00029 1.90319 A41 2.02648 0.00007 0.00000 -0.00130 -0.00126 2.02523 A42 1.88335 0.00037 0.00000 0.00030 0.00023 1.88358 A43 3.84975 0.00065 0.00000 0.02191 0.02150 3.87125 A44 2.11216 -0.00023 0.00000 -0.00601 -0.00622 2.10594 D1 -1.19124 -0.00114 0.00000 -0.00524 -0.00509 -1.19633 D2 -2.95213 -0.00049 0.00000 -0.01119 -0.01068 -2.96281 D3 0.59291 0.00010 0.00000 0.02426 0.02429 0.61720 D4 1.77482 -0.00061 0.00000 0.00168 0.00164 1.77647 D5 0.01394 0.00004 0.00000 -0.00427 -0.00395 0.00999 D6 -2.72421 0.00064 0.00000 0.03117 0.03103 -2.69319 D7 -0.00407 0.00017 0.00000 0.00938 0.00943 0.00536 D8 2.96663 0.00035 0.00000 0.00722 0.00706 2.97369 D9 -2.97112 -0.00034 0.00000 0.00372 0.00391 -2.96720 D10 -0.00041 -0.00016 0.00000 0.00156 0.00154 0.00113 D11 -1.19042 -0.00010 0.00000 -0.05239 -0.05250 -1.24293 D12 1.03998 -0.00004 0.00000 -0.05106 -0.05109 0.98889 D13 2.98553 -0.00011 0.00000 -0.04871 -0.04884 2.93669 D14 0.92767 -0.00007 0.00000 -0.06705 -0.06702 0.86065 D15 -3.12511 -0.00002 0.00000 -0.06572 -0.06561 3.09246 D16 -1.17957 -0.00009 0.00000 -0.06338 -0.06335 -1.24292 D17 2.98523 -0.00024 0.00000 -0.05005 -0.05004 2.93519 D18 -1.06755 -0.00019 0.00000 -0.04872 -0.04863 -1.11618 D19 0.87799 -0.00025 0.00000 -0.04638 -0.04638 0.83162 D20 -0.55458 -0.00020 0.00000 -0.07209 -0.07180 -0.62637 D21 -2.71135 -0.00061 0.00000 -0.08016 -0.08000 -2.79134 D22 1.56419 -0.00078 0.00000 -0.09325 -0.09321 1.47098 D23 1.16166 0.00129 0.00000 -0.04171 -0.04159 1.12007 D24 -0.99511 0.00088 0.00000 -0.04978 -0.04979 -1.04490 D25 -3.00275 0.00071 0.00000 -0.06287 -0.06301 -3.06576 D26 2.97169 0.00036 0.00000 -0.03173 -0.03130 2.94039 D27 0.81492 -0.00005 0.00000 -0.03981 -0.03950 0.77542 D28 -1.19272 -0.00022 0.00000 -0.05290 -0.05272 -1.24544 D29 2.96626 0.00011 0.00000 -0.02604 -0.02651 2.93974 D30 -0.00370 -0.00008 0.00000 -0.02488 -0.02515 -0.02885 D31 -0.59957 -0.00001 0.00000 0.01180 0.01170 -0.58787 D32 2.71366 -0.00021 0.00000 0.01296 0.01306 2.72672 D33 2.74453 0.00038 0.00000 -0.05336 -0.05353 2.69100 D34 0.58616 0.00013 0.00000 -0.05857 -0.05880 0.52736 D35 -1.52600 0.00036 0.00000 -0.05256 -0.05258 -1.57858 D36 -0.80413 0.00040 0.00000 -0.01144 -0.01172 -0.81586 D37 -2.96251 0.00015 0.00000 -0.01664 -0.01699 -2.97950 D38 1.20852 0.00037 0.00000 -0.01063 -0.01077 1.19775 D39 -1.78738 -0.00123 0.00000 0.05427 0.05427 -1.73312 D40 1.85539 -0.00079 0.00000 0.03448 0.03450 1.88989 D41 0.00045 -0.00005 0.00000 0.06888 0.06885 0.06930 D42 -2.63996 0.00039 0.00000 0.04908 0.04908 -2.59088 D43 2.63140 -0.00044 0.00000 0.05107 0.05103 2.68244 D44 -0.00901 0.00000 0.00000 0.03127 0.03126 0.02226 D45 1.21797 -0.00145 0.00000 -0.05021 -0.05019 1.16777 D46 -1.92824 -0.00183 0.00000 -0.04562 -0.04561 -1.97385 D47 -0.45207 0.00006 0.00000 -0.04398 -0.04399 -0.49606 D48 2.68491 -0.00032 0.00000 -0.03939 -0.03941 2.64550 D49 -3.11808 0.00062 0.00000 -0.02729 -0.02727 3.13784 D50 0.01890 0.00024 0.00000 -0.02270 -0.02268 -0.00378 D51 3.13042 -0.00003 0.00000 -0.02964 -0.02962 3.10080 D52 -0.00368 -0.00024 0.00000 -0.03014 -0.03015 -0.03383 D53 0.45639 0.00048 0.00000 -0.04627 -0.04629 0.41011 D54 -2.67771 0.00027 0.00000 -0.04677 -0.04682 -2.72452 D55 -0.02118 0.00036 0.00000 0.08673 0.08670 0.06552 D56 2.13932 0.00027 0.00000 0.09421 0.09420 2.23352 D57 -2.12205 0.00062 0.00000 0.10806 0.10820 -2.01385 D58 -2.18567 0.00018 0.00000 0.09554 0.09545 -2.09022 D59 -0.02516 0.00008 0.00000 0.10303 0.10295 0.07779 D60 1.99665 0.00044 0.00000 0.11687 0.11695 2.11361 D61 -0.02117 -0.00040 0.00000 0.00371 0.00375 -0.01742 D62 3.11678 -0.00070 0.00000 0.00733 0.00737 3.12415 D63 0.01554 0.00040 0.00000 0.01582 0.01583 0.03137 D64 -3.12014 0.00023 0.00000 0.01541 0.01540 -3.10473 Item Value Threshold Converged? Maximum Force 0.003478 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.241883 0.001800 NO RMS Displacement 0.056257 0.001200 NO Predicted change in Energy=-2.830102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318207 0.929099 -0.483813 2 6 0 1.295565 1.433281 0.336959 3 6 0 1.536715 -1.254598 0.093192 4 6 0 2.441270 -0.454388 -0.604101 5 1 0 2.894938 1.601900 -1.134321 6 1 0 3.117788 -0.895178 -1.350647 7 6 0 -0.274217 0.773257 -0.982411 8 1 0 0.015368 1.546457 -1.698891 9 6 0 -0.141789 -0.621134 -1.171961 10 1 0 0.321524 -1.112276 -2.030414 11 1 0 1.462511 -2.335179 -0.107627 12 1 0 1.065681 2.511106 0.319388 13 6 0 1.017847 -0.813563 1.418169 14 1 0 0.012880 -1.284653 1.601759 15 6 0 0.928139 0.696857 1.576477 16 1 0 -0.100365 0.991050 1.919640 17 6 0 -1.456935 0.976979 -0.101088 18 6 0 -1.258352 -1.269294 -0.434904 19 8 0 -2.014724 1.951880 0.376826 20 8 0 -1.642222 -2.418654 -0.288928 21 8 0 -2.015762 -0.275743 0.219711 22 1 0 1.708796 -1.217446 2.209889 23 1 0 1.641761 1.024683 2.383627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404871 0.000000 3 C 2.390021 2.709663 0.000000 4 C 1.394149 2.400319 1.394552 0.000000 5 H 1.099291 2.179700 3.392808 2.171467 0.000000 6 H 2.172261 3.404443 2.171094 1.099683 2.516318 7 C 2.644532 2.154201 2.923798 3.004014 3.279218 8 H 2.675933 2.407571 3.656771 3.329707 2.934918 9 C 2.988035 2.926337 2.195282 2.649993 3.763643 10 H 3.247450 3.610135 2.450846 2.638278 3.846062 11 H 3.395474 3.798265 1.101584 2.177574 4.313529 12 H 2.171796 1.102207 3.801784 3.396944 2.507211 13 C 2.888831 2.508875 1.489731 2.498943 3.984111 14 H 3.816391 3.260700 2.144469 3.384115 4.911678 15 C 2.496201 1.487861 2.525604 2.893069 3.469269 16 H 3.410266 2.156170 3.325489 3.862443 4.321071 17 C 3.794794 2.824243 3.738933 4.183041 4.516292 18 C 4.198464 3.797655 2.844556 3.792084 5.097329 19 O 4.534432 3.350903 4.793190 5.158316 5.148868 20 O 5.189454 4.884643 3.406858 4.542310 6.120896 21 O 4.553007 3.728189 3.687038 4.536046 5.428989 22 H 3.497866 3.271847 2.124005 3.006213 4.532040 23 H 2.947699 2.115575 3.232994 3.428321 3.778834 6 7 8 9 10 6 H 0.000000 7 C 3.798021 0.000000 8 H 3.963315 1.093179 0.000000 9 C 3.275953 1.413433 2.236248 0.000000 10 H 2.885880 2.237957 2.696757 1.092163 0.000000 11 H 2.521634 3.666585 4.437729 2.577699 2.548422 12 H 4.313111 2.551495 2.471266 3.673287 4.382264 13 C 3.476026 3.154395 4.036177 2.844391 3.530839 14 H 4.302190 3.315924 4.348503 2.856169 3.649336 15 C 3.987128 2.828322 3.504713 3.230443 4.080516 16 H 4.960760 2.915401 3.662737 3.486955 4.494986 17 C 5.098476 1.488978 2.246098 2.330310 3.354132 18 C 4.486552 2.332445 3.338934 1.486633 2.250848 19 O 6.118217 2.503207 2.931594 3.539354 4.543337 20 O 5.109395 3.541279 4.523020 2.502424 2.931842 21 O 5.403985 2.361880 3.335706 2.359623 3.350485 22 H 3.842724 4.252766 5.077935 3.900919 4.462707 23 H 4.450766 3.881289 4.425422 4.304878 5.078718 11 12 13 14 15 11 H 0.000000 12 H 4.881218 0.000000 13 C 2.200249 3.501861 0.000000 14 H 2.475285 4.142541 1.124984 0.000000 15 C 3.509273 2.211491 1.521340 2.182823 0.000000 16 H 4.197165 2.496205 2.181398 2.300586 1.123446 17 C 4.415155 2.982270 3.411558 3.189831 2.929380 18 C 2.940462 4.501279 2.970295 2.400888 3.562604 19 O 5.541185 3.131283 4.234213 4.010833 3.416825 20 O 3.111142 5.657325 3.544921 2.756813 4.448921 21 O 4.055466 4.155930 3.305803 2.653929 3.384275 22 H 2.584737 4.229621 1.125768 1.802907 2.162219 23 H 4.186543 2.608142 2.168070 2.932167 1.126152 16 17 18 19 20 16 H 0.000000 17 C 2.433890 0.000000 18 C 3.463231 2.279608 0.000000 19 O 2.639743 1.220640 3.406899 0.000000 20 O 4.345248 3.405869 1.220530 4.436615 0.000000 21 O 2.857144 1.408727 1.410437 2.233157 2.233901 22 H 2.869628 4.491989 3.975121 5.222007 4.349289 23 H 1.803169 3.972153 4.649420 4.272802 5.457441 21 22 23 21 O 0.000000 22 H 4.326655 0.000000 23 H 4.444223 2.249849 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 -2.342472 -0.552979 -0.711231 2 6 0 -1.431521 -1.312369 0.041868 3 6 0 -1.312175 1.388252 0.228083 4 6 0 -2.280227 0.836113 -0.610246 5 1 0 -2.971427 -1.031926 -1.475081 6 1 0 -2.859838 1.475245 -1.292056 7 6 0 0.268150 -0.671793 -1.116306 8 1 0 -0.086360 -1.277349 -1.954558 9 6 0 0.325644 0.740057 -1.082129 10 1 0 -0.031226 1.417227 -1.861170 11 1 0 -1.090028 2.466970 0.205574 12 1 0 -1.342256 -2.395219 -0.143412 13 6 0 -0.914795 0.679704 1.476821 14 1 0 0.133322 0.976575 1.757725 15 6 0 -1.028192 -0.835038 1.392131 16 1 0 -0.062811 -1.315094 1.707909 17 6 0 1.373764 -1.168218 -0.251301 18 6 0 1.482276 1.108641 -0.223977 19 8 0 1.778850 -2.271982 0.076684 20 8 0 2.004457 2.158735 0.114141 21 8 0 2.074743 -0.067883 0.280114 22 1 0 -1.582700 1.044223 2.306509 23 1 0 -1.813783 -1.185838 2.118770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211113 0.8772229 0.6733931 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 470.3097925669 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 -0.025311 0.000511 0.026024 Ang= -4.16 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) = -0.500240275297E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.006372314 0.003933135 0.004600463 2 6 0.007059838 -0.001977253 -0.006913718 3 6 -0.001796834 0.000921894 -0.000293921 4 6 -0.001477275 -0.001437175 0.000016338 5 1 -0.000053613 -0.000107326 0.000166085 6 1 0.000231574 0.000346993 0.000150076 7 6 0.000996882 -0.001884718 -0.000232269 8 1 0.000315834 -0.000217328 -0.000008358 9 6 0.001822172 0.002620830 0.002061792 10 1 -0.000315069 0.000039301 0.000312110 11 1 0.000673055 -0.000182417 -0.000756793 12 1 -0.000880572 -0.000282790 0.000517018 13 6 -0.000794442 -0.001513938 0.000617536 14 1 0.000246874 0.000563764 0.001072616 15 6 0.000292195 -0.000630888 -0.001134993 16 1 -0.000046479 -0.000006425 -0.000077815 17 6 -0.000432856 0.000246572 0.000045861 18 6 0.000731324 0.000228484 0.000082662 19 8 -0.000204208 0.000125738 -0.000073320 20 8 0.000278167 -0.000039937 0.000252440 21 8 -0.000131070 -0.000148652 -0.000368698 22 1 0.000157605 -0.000909800 -0.000363098 23 1 -0.000300788 0.000311936 0.000327987 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059838 RMS 0.001777995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008886108 RMS 0.001263543 Search for a saddle point. Step number 23 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 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.26616 0.00026 0.00385 0.00765 0.01035 Eigenvalues --- 0.01143 0.01317 0.01868 0.02104 0.02381 Eigenvalues --- 0.02650 0.02816 0.02888 0.03501 0.03517 Eigenvalues --- 0.03879 0.04085 0.04255 0.04558 0.05073 Eigenvalues --- 0.05257 0.06677 0.07301 0.08271 0.08462 Eigenvalues --- 0.08648 0.09233 0.09802 0.09937 0.10374 Eigenvalues --- 0.10704 0.13076 0.14520 0.16258 0.16675 Eigenvalues --- 0.17417 0.19762 0.20363 0.24808 0.27968 Eigenvalues --- 0.28282 0.30164 0.31388 0.31445 0.32284 Eigenvalues --- 0.32408 0.32544 0.34783 0.35512 0.36291 Eigenvalues --- 0.36745 0.39276 0.39413 0.40760 0.42038 Eigenvalues --- 0.44695 0.46628 0.50010 0.60586 0.68991 Eigenvalues --- 0.76553 1.19007 1.20262 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D24 1 -0.60324 -0.23183 0.22204 -0.18074 -0.17320 A7 D40 D34 D4 A17 1 0.17299 0.17022 0.15600 0.15227 -0.14369 RFO step: Lambda0=1.033887305D-04 Lambda=-8.41237997D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03835267 RMS(Int)= 0.00050540 Iteration 2 RMS(Cart)= 0.00074934 RMS(Int)= 0.00009017 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00009017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65482 -0.00889 0.00000 -0.02010 -0.02007 2.63475 R2 2.63456 0.00107 0.00000 0.00314 0.00328 2.63784 R3 2.07736 -0.00019 0.00000 0.00044 0.00044 2.07780 R4 4.07085 -0.00380 0.00000 0.01651 0.01651 4.08737 R5 2.08287 -0.00010 0.00000 0.00023 0.00023 2.08310 R6 2.81165 0.00113 0.00000 0.00471 0.00465 2.81629 R7 2.63532 -0.00046 0.00000 0.00095 0.00105 2.63637 R8 2.08169 0.00027 0.00000 0.00149 0.00149 2.08318 R9 2.81518 -0.00030 0.00000 0.00155 0.00150 2.81669 R10 2.07810 -0.00010 0.00000 -0.00024 -0.00024 2.07785 R11 2.06581 -0.00006 0.00000 -0.00105 -0.00105 2.06475 R12 2.67100 -0.00284 0.00000 -0.00293 -0.00292 2.66808 R13 2.81376 0.00036 0.00000 -0.00137 -0.00135 2.81241 R14 2.06389 -0.00040 0.00000 0.00070 0.00070 2.06459 R15 2.80933 -0.00055 0.00000 0.00223 0.00222 2.81155 R16 2.12591 -0.00028 0.00000 -0.00318 -0.00318 2.12274 R17 2.87492 0.00088 0.00000 0.00125 0.00111 2.87603 R18 2.12739 0.00017 0.00000 0.00029 0.00029 2.12768 R19 2.12300 0.00002 0.00000 0.00101 0.00101 2.12402 R20 2.12812 0.00014 0.00000 0.00010 0.00010 2.12821 R21 2.30667 0.00017 0.00000 -0.00012 -0.00012 2.30656 R22 2.66211 -0.00003 0.00000 0.00124 0.00124 2.66335 R23 2.30647 -0.00002 0.00000 0.00001 0.00001 2.30647 R24 2.66534 -0.00005 0.00000 -0.00150 -0.00152 2.66382 A1 2.06099 -0.00006 0.00000 0.00018 0.00005 2.06104 A2 2.10363 0.00007 0.00000 0.00423 0.00431 2.10793 A3 2.10596 -0.00012 0.00000 -0.00419 -0.00415 2.10182 A4 1.63350 -0.00195 0.00000 -0.01405 -0.01404 1.61947 A5 2.08685 0.00023 0.00000 0.01635 0.01635 2.10320 A6 2.08156 0.00078 0.00000 0.00645 0.00624 2.08780 A7 1.70910 0.00199 0.00000 -0.00586 -0.00585 1.70325 A8 1.75039 -0.00093 0.00000 -0.00366 -0.00358 1.74681 A9 2.03284 -0.00060 0.00000 -0.01231 -0.01243 2.02041 A10 2.11228 -0.00052 0.00000 -0.01133 -0.01126 2.10102 A11 2.09527 -0.00062 0.00000 -0.00316 -0.00335 2.09192 A12 2.01427 0.00106 0.00000 0.00744 0.00736 2.02163 A13 2.05898 0.00080 0.00000 0.00355 0.00348 2.06246 A14 2.10673 -0.00083 0.00000 -0.00637 -0.00635 2.10038 A15 2.10421 -0.00002 0.00000 0.00316 0.00319 2.10741 A16 1.56247 0.00145 0.00000 0.00413 0.00414 1.56661 A17 1.89244 -0.00429 0.00000 -0.01548 -0.01548 1.87696 A18 1.74608 0.00183 0.00000 -0.00469 -0.00470 1.74138 A19 2.19574 0.00027 0.00000 0.00053 0.00048 2.19622 A20 2.09622 -0.00037 0.00000 0.00575 0.00574 2.10195 A21 1.86374 0.00061 0.00000 0.00209 0.00200 1.86575 A22 2.20036 0.00012 0.00000 -0.00152 -0.00158 2.19878 A23 1.86843 0.00025 0.00000 -0.00085 -0.00092 1.86751 A24 2.10860 -0.00038 0.00000 -0.00600 -0.00604 2.10256 A25 1.90955 0.00069 0.00000 0.01610 0.01618 1.92573 A26 1.98998 -0.00184 0.00000 -0.01019 -0.01042 1.97955 A27 1.88127 0.00010 0.00000 -0.00880 -0.00868 1.87259 A28 1.92420 0.00010 0.00000 -0.00536 -0.00516 1.91903 A29 1.85801 -0.00015 0.00000 -0.00174 -0.00172 1.85628 A30 1.97159 0.00078 0.00000 0.01131 0.01099 1.98258 A31 1.92937 0.00046 0.00000 -0.00576 -0.00567 1.92370 A32 1.87185 -0.00090 0.00000 -0.00037 -0.00032 1.87154 A33 1.92384 -0.00123 0.00000 -0.00457 -0.00435 1.91949 A34 1.90311 0.00090 0.00000 0.00185 0.00179 1.90490 A35 1.85977 -0.00002 0.00000 -0.00303 -0.00308 1.85669 A36 2.35180 0.00032 0.00000 0.00109 0.00108 2.35289 A37 1.90521 -0.00058 0.00000 -0.00092 -0.00092 1.90429 A38 2.02617 0.00026 0.00000 -0.00016 -0.00016 2.02601 A39 2.35475 -0.00012 0.00000 -0.00092 -0.00090 2.35385 A40 1.90319 0.00006 0.00000 0.00028 0.00024 1.90343 A41 2.02523 0.00006 0.00000 0.00066 0.00068 2.02590 A42 1.88358 -0.00033 0.00000 0.00010 0.00005 1.88363 A43 3.87125 -0.00173 0.00000 -0.01899 -0.01910 3.85215 A44 2.10594 0.00044 0.00000 0.00038 0.00029 2.10624 D1 -1.19633 0.00214 0.00000 -0.00761 -0.00753 -1.20386 D2 -2.96281 0.00094 0.00000 0.00463 0.00497 -2.95784 D3 0.61720 0.00006 0.00000 -0.01888 -0.01883 0.59837 D4 1.77647 0.00145 0.00000 -0.00655 -0.00658 1.76989 D5 0.00999 0.00024 0.00000 0.00568 0.00592 0.01591 D6 -2.69319 -0.00064 0.00000 -0.01782 -0.01788 -2.71107 D7 0.00536 -0.00007 0.00000 0.00018 0.00023 0.00559 D8 2.97369 -0.00037 0.00000 0.00275 0.00266 2.97635 D9 -2.96720 0.00061 0.00000 -0.00172 -0.00157 -2.96878 D10 0.00113 0.00031 0.00000 0.00085 0.00086 0.00199 D11 -1.24293 0.00025 0.00000 0.04331 0.04323 -1.19969 D12 0.98889 0.00008 0.00000 0.04175 0.04166 1.03055 D13 2.93669 0.00016 0.00000 0.03705 0.03701 2.97370 D14 0.86065 0.00041 0.00000 0.05631 0.05635 0.91700 D15 3.09246 0.00024 0.00000 0.05476 0.05478 -3.13594 D16 -1.24292 0.00031 0.00000 0.05006 0.05013 -1.19279 D17 2.93519 0.00010 0.00000 0.04079 0.04081 2.97600 D18 -1.11618 -0.00007 0.00000 0.03924 0.03924 -1.07694 D19 0.83162 0.00000 0.00000 0.03454 0.03459 0.86621 D20 -0.62637 -0.00001 0.00000 0.04013 0.04026 -0.58611 D21 -2.79134 0.00068 0.00000 0.04218 0.04223 -2.74912 D22 1.47098 0.00097 0.00000 0.04902 0.04902 1.52000 D23 1.12007 -0.00266 0.00000 0.02317 0.02326 1.14333 D24 -1.04490 -0.00197 0.00000 0.02522 0.02522 -1.01968 D25 -3.06576 -0.00167 0.00000 0.03207 0.03201 -3.03375 D26 2.94039 -0.00106 0.00000 0.01045 0.01072 2.95111 D27 0.77542 -0.00037 0.00000 0.01250 0.01268 0.78810 D28 -1.24544 -0.00007 0.00000 0.01935 0.01947 -1.22597 D29 2.93974 -0.00067 0.00000 0.00984 0.00962 2.94936 D30 -0.02885 -0.00028 0.00000 0.00826 0.00816 -0.02069 D31 -0.58787 -0.00067 0.00000 -0.00980 -0.00988 -0.59776 D32 2.72672 -0.00028 0.00000 -0.01137 -0.01134 2.71538 D33 2.69100 -0.00045 0.00000 0.02911 0.02905 2.72005 D34 0.52736 0.00022 0.00000 0.03107 0.03096 0.55833 D35 -1.57858 -0.00021 0.00000 0.03069 0.03067 -1.54791 D36 -0.81586 -0.00076 0.00000 0.00667 0.00656 -0.80930 D37 -2.97950 -0.00009 0.00000 0.00863 0.00847 -2.97102 D38 1.19775 -0.00053 0.00000 0.00825 0.00818 1.20593 D39 -1.73312 0.00070 0.00000 -0.04973 -0.04974 -1.78285 D40 1.88989 0.00086 0.00000 -0.03038 -0.03037 1.85951 D41 0.06930 -0.00073 0.00000 -0.05662 -0.05662 0.01268 D42 -2.59088 -0.00058 0.00000 -0.03728 -0.03726 -2.62814 D43 2.68244 0.00015 0.00000 -0.03887 -0.03889 2.64355 D44 0.02226 0.00030 0.00000 -0.01953 -0.01953 0.00273 D45 1.16777 0.00257 0.00000 0.03338 0.03339 1.20116 D46 -1.97385 0.00310 0.00000 0.03003 0.03004 -1.94381 D47 -0.49606 -0.00016 0.00000 0.02998 0.03000 -0.46606 D48 2.64550 0.00038 0.00000 0.02663 0.02666 2.67216 D49 3.13784 -0.00118 0.00000 0.01526 0.01525 -3.13010 D50 -0.00378 -0.00065 0.00000 0.01190 0.01191 0.00812 D51 3.10080 0.00010 0.00000 0.02503 0.02504 3.12584 D52 -0.03383 0.00014 0.00000 0.02110 0.02109 -0.01274 D53 0.41011 0.00009 0.00000 0.04177 0.04175 0.45185 D54 -2.72452 0.00013 0.00000 0.03783 0.03780 -2.68672 D55 0.06552 -0.00118 0.00000 -0.04655 -0.04652 0.01900 D56 2.23352 -0.00094 0.00000 -0.04928 -0.04923 2.18429 D57 -2.01385 -0.00115 0.00000 -0.05448 -0.05438 -2.06822 D58 -2.09022 -0.00080 0.00000 -0.05611 -0.05616 -2.14637 D59 0.07779 -0.00057 0.00000 -0.05884 -0.05887 0.01892 D60 2.11361 -0.00078 0.00000 -0.06403 -0.06401 2.04959 D61 -0.01742 0.00074 0.00000 0.00130 0.00132 -0.01611 D62 3.12415 0.00116 0.00000 -0.00135 -0.00133 3.12282 D63 0.03137 -0.00055 0.00000 -0.01356 -0.01356 0.01781 D64 -3.10473 -0.00052 0.00000 -0.01665 -0.01667 -3.12140 Item Value Threshold Converged? Maximum Force 0.008886 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.173935 0.001800 NO RMS Displacement 0.038411 0.001200 NO Predicted change in Energy=-3.984151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306556 0.939171 -0.475973 2 6 0 1.294706 1.426700 0.350110 3 6 0 1.537750 -1.259681 0.078573 4 6 0 2.433835 -0.444131 -0.612968 5 1 0 2.880449 1.617947 -1.123168 6 1 0 3.111099 -0.867492 -1.368677 7 6 0 -0.265416 0.776847 -0.999713 8 1 0 0.052844 1.531091 -1.723348 9 6 0 -0.140042 -0.621029 -1.153517 10 1 0 0.301372 -1.135480 -2.010329 11 1 0 1.484250 -2.339047 -0.138983 12 1 0 1.045040 2.500375 0.355048 13 6 0 1.035781 -0.841537 1.418293 14 1 0 0.048114 -1.330688 1.635219 15 6 0 0.913438 0.667400 1.574507 16 1 0 -0.131153 0.937433 1.889537 17 6 0 -1.457383 1.012339 -0.140246 18 6 0 -1.256237 -1.244253 -0.392419 19 8 0 -2.021780 2.003174 0.295086 20 8 0 -1.631349 -2.389136 -0.196885 21 8 0 -2.021061 -0.229024 0.217021 22 1 0 1.760012 -1.235675 2.185001 23 1 0 1.593798 1.009139 2.404361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394252 0.000000 3 C 2.394479 2.710986 0.000000 4 C 1.395883 2.392727 1.395105 0.000000 5 H 1.099523 2.172948 3.395256 2.170699 0.000000 6 H 2.169848 3.393645 2.173423 1.099553 2.508163 7 C 2.629770 2.162940 2.926013 2.987694 3.258705 8 H 2.643015 2.419163 3.638719 3.286878 2.891905 9 C 2.979786 2.917635 2.177363 2.635968 3.759960 10 H 3.267902 3.622589 2.430549 2.641587 3.875572 11 H 3.396537 3.802104 1.102373 2.171885 4.309965 12 H 2.172413 1.102331 3.802265 3.396457 2.516452 13 C 2.893793 2.520508 1.490526 2.497700 3.988846 14 H 3.835356 3.287657 2.155738 3.395879 4.932066 15 C 2.493813 1.490319 2.518178 2.886546 3.471328 16 H 3.396773 2.154598 3.300324 3.840626 4.313842 17 C 3.779590 2.825975 3.765738 4.181668 4.488840 18 C 4.179451 3.767313 2.833449 3.782257 5.083144 19 O 4.523398 3.366665 4.833566 5.163949 5.117783 20 O 5.163585 4.839588 3.375610 4.525693 6.105001 21 O 4.535767 3.708564 3.707635 4.536656 5.406682 22 H 3.479864 3.266738 2.118258 2.984830 4.510269 23 H 2.968037 2.117489 3.249611 3.452814 3.803890 6 7 8 9 10 6 H 0.000000 7 C 3.773703 0.000000 8 H 3.902809 1.092621 0.000000 9 C 3.267561 1.411890 2.234622 0.000000 10 H 2.894495 2.235976 2.693460 1.092535 0.000000 11 H 2.514808 3.675729 4.420081 2.572779 2.519864 12 H 4.310726 2.554060 2.498739 3.663789 4.400852 13 C 3.474884 3.187324 4.057763 2.836440 3.518694 14 H 4.315069 3.388639 4.412457 2.883760 3.659545 15 C 3.980946 2.833423 3.516025 3.195620 4.059070 16 H 4.938209 2.896823 3.665955 3.418927 4.437680 17 C 5.090563 1.488262 2.248577 2.330236 3.347172 18 C 4.490952 2.331389 3.344787 1.487807 2.248469 19 O 6.111897 2.503038 2.932747 3.539186 4.534659 20 O 5.116572 3.540305 4.531532 2.503067 2.931833 21 O 5.409357 2.361040 3.341275 2.360143 3.343119 22 H 3.819636 4.277267 5.083760 3.890206 4.442800 23 H 4.478812 3.885660 4.436773 4.280437 5.075356 11 12 13 14 15 11 H 0.000000 12 H 4.884361 0.000000 13 C 2.206529 3.506986 0.000000 14 H 2.495409 4.160498 1.123304 0.000000 15 C 3.507221 2.205492 1.521927 2.178262 0.000000 16 H 4.178486 2.486136 2.179115 2.289365 1.123981 17 C 4.459260 2.953250 3.475884 3.302814 2.946210 18 C 2.961938 4.458342 2.948593 2.412492 3.497242 19 O 5.597817 3.107441 4.324657 4.146693 3.469398 20 O 3.116540 5.601340 3.481012 2.701392 4.353870 21 O 4.106841 4.107267 3.341034 2.739788 3.355239 22 H 2.587349 4.221135 1.125920 1.800522 2.170503 23 H 4.206061 2.593183 2.169957 2.907835 1.126203 16 17 18 19 20 16 H 0.000000 17 C 2.425803 0.000000 18 C 3.351550 2.279530 0.000000 19 O 2.693056 1.220579 3.406538 0.000000 20 O 4.203548 3.406392 1.220533 4.436988 0.000000 21 O 2.780231 1.409382 1.409632 2.233563 2.233669 22 H 2.895894 4.562014 3.967483 5.325775 4.301765 23 H 1.801566 3.973001 4.585024 4.302273 5.358762 21 22 23 21 O 0.000000 22 H 4.379818 0.000000 23 H 4.402807 2.261622 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 -2.305905 -0.684036 -0.674256 2 6 0 -1.374995 -1.351124 0.120942 3 6 0 -1.367632 1.359716 0.148089 4 6 0 -2.304344 0.711746 -0.657530 5 1 0 -2.911578 -1.231386 -1.410816 6 1 0 -2.910751 1.276590 -1.380192 7 6 0 0.289116 -0.704095 -1.099878 8 1 0 -0.065793 -1.341406 -1.913326 9 6 0 0.294535 0.707783 -1.098142 10 1 0 -0.065032 1.352038 -1.903920 11 1 0 -1.209922 2.446836 0.055763 12 1 0 -1.222012 -2.437312 0.011731 13 6 0 -0.958461 0.752034 1.446153 14 1 0 0.059310 1.120723 1.746190 15 6 0 -0.976851 -0.769734 1.434151 16 1 0 0.026283 -1.168403 1.747387 17 6 0 1.420333 -1.142128 -0.237671 18 6 0 1.430475 1.137380 -0.238690 19 8 0 1.876784 -2.222844 0.099251 20 8 0 1.897653 2.214094 0.096173 21 8 0 2.077310 -0.005200 0.274317 22 1 0 -1.674777 1.124837 2.230758 23 1 0 -1.717335 -1.136168 2.199488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197018 0.8803835 0.6753215 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 470.5107865304 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 0.018599 -0.000047 -0.018297 Ang= 2.99 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) = -0.503975696458E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.000654816 0.000261481 -0.000073800 2 6 -0.000802773 0.000186578 0.000592057 3 6 -0.000208808 0.000562566 -0.000254124 4 6 -0.000568749 -0.001009869 0.000109560 5 1 0.000058686 0.000004918 0.000057962 6 1 0.000009481 -0.000124253 0.000081660 7 6 0.000220457 -0.001656377 -0.000035312 8 1 -0.000061809 0.000083637 -0.000020902 9 6 0.000305148 0.000840746 0.000550006 10 1 -0.000031016 0.000060132 0.000148857 11 1 -0.000267842 0.000190738 -0.000106888 12 1 -0.000008928 0.000015463 -0.000086765 13 6 0.000829877 0.000345299 -0.001089828 14 1 -0.000236706 -0.000402939 0.000005681 15 6 0.000033070 0.000255345 -0.000014295 16 1 0.000005842 0.000054746 -0.000027248 17 6 -0.000173047 0.000229113 0.000051952 18 6 0.000316986 0.000067433 -0.000146716 19 8 0.000022907 0.000028342 0.000021149 20 8 0.000006850 -0.000092186 0.000032127 21 8 0.000000836 0.000095726 0.000013685 22 1 0.000011598 -0.000022498 0.000129694 23 1 -0.000116876 0.000025859 0.000061489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656377 RMS 0.000379836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241911 RMS 0.000315494 Search for a saddle point. Step number 24 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 12 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.27078 -0.00134 0.00620 0.00728 0.01004 Eigenvalues --- 0.01131 0.01261 0.01839 0.02127 0.02388 Eigenvalues --- 0.02672 0.02790 0.02919 0.03468 0.03558 Eigenvalues --- 0.03869 0.04096 0.04266 0.04517 0.04993 Eigenvalues --- 0.05296 0.06863 0.07368 0.08290 0.08535 Eigenvalues --- 0.08673 0.09060 0.09810 0.09981 0.10376 Eigenvalues --- 0.10733 0.13070 0.14598 0.16318 0.16794 Eigenvalues --- 0.18331 0.19738 0.20501 0.24816 0.28013 Eigenvalues --- 0.28334 0.30180 0.31391 0.31445 0.32308 Eigenvalues --- 0.32417 0.32569 0.34842 0.35583 0.36321 Eigenvalues --- 0.36746 0.39398 0.39483 0.40816 0.42055 Eigenvalues --- 0.44748 0.46654 0.50073 0.60676 0.68998 Eigenvalues --- 0.76526 1.19009 1.20266 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D34 1 -0.61203 -0.21823 0.21189 -0.17232 0.16577 D24 A7 D35 D40 A17 1 -0.16376 0.16274 0.15798 0.15643 -0.14922 RFO step: Lambda0=1.017943807D-05 Lambda=-1.44370015D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08184824 RMS(Int)= 0.00365541 Iteration 2 RMS(Cart)= 0.00451491 RMS(Int)= 0.00081809 Iteration 3 RMS(Cart)= 0.00001413 RMS(Int)= 0.00081800 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 0.00060 0.00000 0.03584 0.03625 2.67101 R2 2.63784 0.00038 0.00000 -0.00530 -0.00480 2.63303 R3 2.07780 0.00000 0.00000 -0.00052 -0.00052 2.07728 R4 4.08737 -0.00072 0.00000 0.11104 0.11104 4.19840 R5 2.08310 0.00002 0.00000 -0.00168 -0.00168 2.08142 R6 2.81629 -0.00053 0.00000 -0.01717 -0.01728 2.79901 R7 2.63637 -0.00093 0.00000 0.00685 0.00690 2.64327 R8 2.08318 -0.00015 0.00000 -0.00152 -0.00152 2.08166 R9 2.81669 -0.00057 0.00000 -0.00980 -0.01007 2.80662 R10 2.07785 0.00000 0.00000 -0.00058 -0.00058 2.07728 R11 2.06475 0.00005 0.00000 -0.00223 -0.00223 2.06252 R12 2.66808 -0.00097 0.00000 -0.00063 -0.00063 2.66745 R13 2.81241 0.00010 0.00000 -0.00642 -0.00643 2.80597 R14 2.06459 -0.00016 0.00000 0.00252 0.00252 2.06711 R15 2.81155 -0.00022 0.00000 0.00571 0.00572 2.81727 R16 2.12274 0.00038 0.00000 0.01347 0.01347 2.13620 R17 2.87603 0.00016 0.00000 -0.00442 -0.00493 2.87110 R18 2.12768 0.00010 0.00000 0.00191 0.00191 2.12959 R19 2.12402 0.00000 0.00000 0.00487 0.00487 2.12888 R20 2.12821 -0.00002 0.00000 -0.00260 -0.00260 2.12561 R21 2.30656 0.00002 0.00000 0.00031 0.00031 2.30687 R22 2.66335 -0.00007 0.00000 0.00343 0.00342 2.66676 R23 2.30647 0.00009 0.00000 0.00051 0.00051 2.30698 R24 2.66382 0.00013 0.00000 -0.00286 -0.00285 2.66096 A1 2.06104 -0.00024 0.00000 0.00551 0.00526 2.06630 A2 2.10793 0.00017 0.00000 -0.00837 -0.00824 2.09969 A3 2.10182 0.00002 0.00000 0.00284 0.00312 2.10494 A4 1.61947 -0.00015 0.00000 -0.02245 -0.02148 1.59798 A5 2.10320 -0.00014 0.00000 -0.01808 -0.01809 2.08511 A6 2.08780 0.00022 0.00000 0.01781 0.01555 2.10336 A7 1.70325 0.00080 0.00000 0.01615 0.01619 1.71944 A8 1.74681 -0.00093 0.00000 -0.04540 -0.04545 1.70137 A9 2.02041 0.00003 0.00000 0.02052 0.02120 2.04161 A10 2.10102 -0.00009 0.00000 0.01200 0.01170 2.11272 A11 2.09192 0.00016 0.00000 -0.02388 -0.02642 2.06551 A12 2.02163 -0.00007 0.00000 -0.01025 -0.00932 2.01232 A13 2.06246 -0.00013 0.00000 -0.01156 -0.01229 2.05017 A14 2.10038 0.00020 0.00000 0.01771 0.01827 2.11865 A15 2.10741 -0.00010 0.00000 -0.00443 -0.00415 2.10325 A16 1.56661 0.00040 0.00000 -0.01123 -0.01130 1.55532 A17 1.87696 -0.00091 0.00000 0.00228 0.00238 1.87933 A18 1.74138 0.00019 0.00000 -0.01763 -0.01763 1.72375 A19 2.19622 0.00007 0.00000 0.01205 0.01204 2.20826 A20 2.10195 -0.00019 0.00000 -0.00365 -0.00389 2.09807 A21 1.86575 0.00026 0.00000 0.00465 0.00450 1.87025 A22 2.19878 -0.00003 0.00000 -0.01359 -0.01397 2.18480 A23 1.86751 0.00007 0.00000 -0.00415 -0.00476 1.86276 A24 2.10256 -0.00005 0.00000 -0.00718 -0.00767 2.09489 A25 1.92573 -0.00032 0.00000 -0.02561 -0.02466 1.90107 A26 1.97955 0.00039 0.00000 0.02016 0.01642 1.99597 A27 1.87259 -0.00010 0.00000 0.01418 0.01594 1.88853 A28 1.91903 -0.00005 0.00000 0.00265 0.00346 1.92249 A29 1.85628 0.00003 0.00000 -0.00791 -0.00840 1.84788 A30 1.98258 -0.00053 0.00000 -0.01240 -0.01646 1.96613 A31 1.92370 0.00012 0.00000 -0.00720 -0.00608 1.91762 A32 1.87154 0.00017 0.00000 0.02781 0.02875 1.90029 A33 1.91949 0.00000 0.00000 -0.00717 -0.00674 1.91275 A34 1.90490 0.00038 0.00000 0.01777 0.01953 1.92443 A35 1.85669 -0.00011 0.00000 -0.01805 -0.01842 1.83827 A36 2.35289 0.00008 0.00000 0.00407 0.00415 2.35704 A37 1.90429 -0.00021 0.00000 -0.00102 -0.00119 1.90310 A38 2.02601 0.00013 0.00000 -0.00307 -0.00299 2.02302 A39 2.35385 -0.00002 0.00000 -0.00253 -0.00253 2.35132 A40 1.90343 -0.00001 0.00000 0.00107 0.00089 1.90432 A41 2.02590 0.00003 0.00000 0.00152 0.00152 2.02742 A42 1.88363 -0.00011 0.00000 -0.00009 -0.00030 1.88333 A43 3.85215 0.00029 0.00000 0.03434 0.03236 3.88451 A44 2.10624 0.00020 0.00000 0.01620 0.01667 2.12290 D1 -1.20386 0.00124 0.00000 0.05548 0.05464 -1.14923 D2 -2.95784 0.00042 0.00000 0.05309 0.05121 -2.90664 D3 0.59837 0.00011 0.00000 -0.00751 -0.00879 0.58957 D4 1.76989 0.00092 0.00000 0.05570 0.05594 1.82583 D5 0.01591 0.00010 0.00000 0.05331 0.05251 0.06842 D6 -2.71107 -0.00021 0.00000 -0.00729 -0.00749 -2.71856 D7 0.00559 0.00013 0.00000 -0.03625 -0.03610 -0.03051 D8 2.97635 -0.00006 0.00000 -0.02543 -0.02416 2.95219 D9 -2.96878 0.00044 0.00000 -0.03535 -0.03627 -3.00505 D10 0.00199 0.00024 0.00000 -0.02452 -0.02433 -0.02234 D11 -1.19969 0.00003 0.00000 0.04452 0.04447 -1.15523 D12 1.03055 0.00004 0.00000 0.05358 0.05351 1.08405 D13 2.97370 0.00012 0.00000 0.05220 0.05200 3.02570 D14 0.91700 -0.00003 0.00000 0.02417 0.02411 0.94111 D15 -3.13594 -0.00002 0.00000 0.03323 0.03315 -3.10280 D16 -1.19279 0.00006 0.00000 0.03185 0.03164 -1.16115 D17 2.97600 -0.00001 0.00000 0.03887 0.03915 3.01515 D18 -1.07694 0.00000 0.00000 0.04793 0.04819 -1.02875 D19 0.86621 0.00008 0.00000 0.04655 0.04668 0.91289 D20 -0.58611 -0.00004 0.00000 0.12585 0.12513 -0.46098 D21 -2.74912 0.00026 0.00000 0.15002 0.15024 -2.59888 D22 1.52000 0.00022 0.00000 0.15971 0.15940 1.67940 D23 1.14333 -0.00072 0.00000 0.07671 0.07592 1.21925 D24 -1.01968 -0.00042 0.00000 0.10088 0.10104 -0.91864 D25 -3.03375 -0.00045 0.00000 0.11056 0.11020 -2.92355 D26 2.95111 -0.00030 0.00000 0.07693 0.07558 3.02669 D27 0.78810 0.00000 0.00000 0.10111 0.10070 0.88880 D28 -1.22597 -0.00003 0.00000 0.11079 0.10986 -1.11611 D29 2.94936 -0.00013 0.00000 0.04562 0.04729 2.99665 D30 -0.02069 0.00004 0.00000 0.03250 0.03316 0.01248 D31 -0.59776 -0.00016 0.00000 -0.01920 -0.01732 -0.61508 D32 2.71538 0.00001 0.00000 -0.03232 -0.03145 2.68393 D33 2.72005 0.00027 0.00000 0.13857 0.13787 2.85792 D34 0.55833 0.00029 0.00000 0.13994 0.14043 0.69876 D35 -1.54791 0.00009 0.00000 0.12375 0.12377 -1.42414 D36 -0.80930 0.00023 0.00000 0.08180 0.08195 -0.72735 D37 -2.97102 0.00025 0.00000 0.08318 0.08451 -2.88651 D38 1.20593 0.00005 0.00000 0.06698 0.06785 1.27377 D39 -1.78285 0.00006 0.00000 -0.11443 -0.11435 -1.89720 D40 1.85951 0.00009 0.00000 -0.06249 -0.06254 1.79698 D41 0.01268 -0.00012 0.00000 -0.12158 -0.12155 -0.10887 D42 -2.62814 -0.00009 0.00000 -0.06964 -0.06974 -2.69788 D43 2.64355 0.00012 0.00000 -0.09746 -0.09734 2.54621 D44 0.00273 0.00014 0.00000 -0.04552 -0.04553 -0.04280 D45 1.20116 0.00051 0.00000 0.03683 0.03686 1.23802 D46 -1.94381 0.00065 0.00000 0.03140 0.03146 -1.91235 D47 -0.46606 -0.00003 0.00000 0.06165 0.06159 -0.40447 D48 2.67216 0.00011 0.00000 0.05622 0.05619 2.72835 D49 -3.13010 -0.00033 0.00000 0.03376 0.03383 -3.09627 D50 0.00812 -0.00019 0.00000 0.02832 0.02843 0.03655 D51 3.12584 -0.00002 0.00000 0.07045 0.07038 -3.08696 D52 -0.01274 -0.00005 0.00000 0.04862 0.04856 0.03582 D53 0.45185 0.00000 0.00000 0.12121 0.12122 0.57307 D54 -2.68672 -0.00004 0.00000 0.09939 0.09940 -2.58733 D55 0.01900 -0.00002 0.00000 -0.17548 -0.17599 -0.15699 D56 2.18429 -0.00025 0.00000 -0.19960 -0.20065 1.98364 D57 -2.06822 -0.00017 0.00000 -0.21516 -0.21555 -2.28377 D58 -2.14637 0.00015 0.00000 -0.15865 -0.15824 -2.30461 D59 0.01892 -0.00008 0.00000 -0.18277 -0.18290 -0.16398 D60 2.04959 0.00000 0.00000 -0.19833 -0.19779 1.85180 D61 -0.01611 0.00015 0.00000 0.00221 0.00223 -0.01388 D62 3.12282 0.00026 0.00000 -0.00206 -0.00200 3.12082 D63 0.01781 -0.00006 0.00000 -0.03073 -0.03076 -0.01295 D64 -3.12140 -0.00009 0.00000 -0.04794 -0.04802 3.11376 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.360303 0.001800 NO RMS Displacement 0.082012 0.001200 NO Predicted change in Energy=-6.715681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339775 0.945910 -0.441335 2 6 0 1.313956 1.429606 0.402189 3 6 0 1.521067 -1.246810 0.024942 4 6 0 2.433163 -0.428595 -0.649691 5 1 0 2.942014 1.644739 -1.039078 6 1 0 3.090497 -0.846780 -1.425178 7 6 0 -0.255340 0.757166 -1.019459 8 1 0 0.106305 1.492712 -1.740172 9 6 0 -0.159068 -0.646630 -1.131599 10 1 0 0.209416 -1.184929 -2.009665 11 1 0 1.451117 -2.323443 -0.197372 12 1 0 1.079064 2.505696 0.407405 13 6 0 1.097566 -0.852384 1.392746 14 1 0 0.163580 -1.426973 1.667319 15 6 0 0.866439 0.638547 1.571732 16 1 0 -0.226060 0.830522 1.768506 17 6 0 -1.451964 1.049314 -0.190276 18 6 0 -1.268341 -1.219283 -0.316631 19 8 0 -2.017392 2.064772 0.183025 20 8 0 -1.623733 -2.349775 -0.023308 21 8 0 -2.031952 -0.167972 0.225999 22 1 0 1.891383 -1.189628 2.118067 23 1 0 1.403134 1.008659 2.488362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413436 0.000000 3 C 2.386570 2.710795 0.000000 4 C 1.393341 2.410807 1.398758 0.000000 5 H 1.099250 2.184973 3.392976 2.170085 0.000000 6 H 2.178364 3.417207 2.173933 1.099249 2.525626 7 C 2.665422 2.221699 2.874424 2.961555 3.318320 8 H 2.640901 2.460105 3.552768 3.208557 2.925045 9 C 3.042510 2.972046 2.126184 2.645645 3.856895 10 H 3.396846 3.724626 2.421545 2.714151 4.051685 11 H 3.396748 3.803112 1.101570 2.181617 4.321772 12 H 2.177770 1.101440 3.797755 3.400162 2.510805 13 C 2.853208 2.497099 1.485198 2.476886 3.943524 14 H 3.848743 3.329259 2.138371 3.393567 4.947696 15 C 2.513489 1.481174 2.525008 2.920297 3.483785 16 H 3.388247 2.144148 3.226108 3.808480 4.310704 17 C 3.801448 2.854111 3.762634 4.182043 4.514647 18 C 4.209764 3.768497 2.810378 3.799638 5.143116 19 O 4.541649 3.398432 4.848943 5.168919 5.125004 20 O 5.171623 4.805703 3.332961 4.532294 6.150933 21 O 4.560490 3.711926 3.718637 4.557632 5.443040 22 H 3.363349 3.184030 2.126399 2.921160 4.370930 23 H 3.076420 2.130086 3.342078 3.601949 3.900716 6 7 8 9 10 6 H 0.000000 7 C 3.732543 0.000000 8 H 3.804976 1.091441 0.000000 9 C 3.268933 1.411555 2.239993 0.000000 10 H 2.959154 2.228955 2.693143 1.093867 0.000000 11 H 2.524997 3.616348 4.330334 2.505430 2.474356 12 H 4.317791 2.621818 2.566025 3.720035 4.496579 13 C 3.451449 3.199959 4.036985 2.827328 3.532109 14 H 4.297326 3.487798 4.487632 2.923522 3.685227 15 C 4.016727 2.826080 3.503728 3.164071 4.072241 16 H 4.900256 2.789084 3.586054 3.255315 4.304214 17 C 5.074850 1.484857 2.242093 2.331071 3.325988 18 C 4.512993 2.329483 3.357237 1.490836 2.247512 19 O 6.095406 2.502124 2.921648 3.540240 4.508560 20 O 5.142781 3.538064 4.550314 2.504847 2.943283 21 O 5.424634 2.358685 3.346019 2.362177 3.325076 22 H 3.756329 4.271123 5.026675 3.880660 4.457263 23 H 4.648188 3.888263 4.449334 4.276047 5.144806 11 12 13 14 15 11 H 0.000000 12 H 4.881061 0.000000 13 C 2.194878 3.499705 0.000000 14 H 2.436900 4.229820 1.130431 0.000000 15 C 3.499280 2.210681 1.519319 2.183923 0.000000 16 H 4.077388 2.522330 2.173788 2.293108 1.126556 17 C 4.450103 2.980666 3.552818 3.491796 2.940815 18 C 2.937489 4.462063 2.941785 2.455523 3.402166 19 O 5.606396 3.135729 4.435784 4.376305 3.504156 20 O 3.079885 5.573708 3.413628 2.627598 4.204186 21 O 4.117896 4.106072 3.409340 2.912533 3.295777 22 H 2.615459 4.152306 1.126929 1.801335 2.165921 23 H 4.279997 2.583897 2.181107 2.853578 1.124827 16 17 18 19 20 16 H 0.000000 17 C 2.321107 0.000000 18 C 3.104166 2.279521 0.000000 19 O 2.691838 1.220744 3.405253 0.000000 20 O 3.908757 3.407519 1.220801 4.436864 0.000000 21 O 2.576347 1.411190 1.408121 2.233204 2.233621 22 H 2.947331 4.638887 3.989046 5.441876 4.276384 23 H 1.790027 3.915142 4.468612 4.257928 5.171991 21 22 23 21 O 0.000000 22 H 4.473953 0.000000 23 H 4.278149 2.282098 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 -2.316627 -0.791905 -0.589290 2 6 0 -1.344637 -1.380938 0.250993 3 6 0 -1.392802 1.320244 0.028038 4 6 0 -2.327975 0.595429 -0.718031 5 1 0 -2.938279 -1.419736 -1.243299 6 1 0 -2.937839 1.094345 -1.484514 7 6 0 0.301055 -0.717448 -1.085954 8 1 0 -0.078822 -1.388402 -1.858454 9 6 0 0.285565 0.693680 -1.117020 10 1 0 -0.026343 1.301874 -1.971045 11 1 0 -1.257106 2.402232 -0.127984 12 1 0 -1.169574 -2.467110 0.198518 13 6 0 -1.032701 0.824011 1.380773 14 1 0 -0.077134 1.327895 1.713740 15 6 0 -0.889413 -0.685475 1.476954 16 1 0 0.184500 -0.950125 1.690962 17 6 0 1.454482 -1.124414 -0.244059 18 6 0 1.399823 1.154448 -0.240258 19 8 0 1.951772 -2.190174 0.083163 20 8 0 1.807959 2.244121 0.129055 21 8 0 2.087876 0.031926 0.259076 22 1 0 -1.828073 1.163200 2.103477 23 1 0 -1.472806 -1.076957 2.355378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233759 0.8787547 0.6741304 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 470.5282840038 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.017638 -0.001778 -0.014109 Ang= 2.60 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) = -0.486751958001E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 -0.012782242 0.006068161 0.009246373 2 6 0.011979717 -0.005897825 -0.019124518 3 6 0.000479655 -0.001145343 -0.002810439 4 6 -0.001009730 0.001208474 0.000545238 5 1 -0.000622527 0.000123202 0.000143786 6 1 0.000399856 0.001119902 0.000081638 7 6 0.001372525 0.004795847 0.002197755 8 1 0.000294126 -0.000512901 -0.000513866 9 6 0.003954530 0.000238697 0.001892449 10 1 0.001105953 -0.000458967 0.000876447 11 1 0.000903007 -0.000731723 -0.001077738 12 1 -0.000464245 -0.000372723 0.000493661 13 6 -0.006369326 -0.004939475 0.008222967 14 1 0.001863174 0.002709554 0.000514263 15 6 -0.003113523 -0.001275501 0.000573842 16 1 0.000707175 0.000315744 0.001487528 17 6 -0.000800476 0.000159593 -0.000786596 18 6 -0.000264557 -0.000550193 0.000630483 19 8 0.000183450 0.000126837 0.000205838 20 8 -0.000443836 0.000339043 -0.000952311 21 8 0.000159076 -0.000406591 0.000240462 22 1 0.000459753 -0.000121051 -0.001405349 23 1 0.002008466 -0.000792761 -0.000681913 ------------------------------------------------------------------- Cartesian Forces: Max 0.019124518 RMS 0.003933864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018377188 RMS 0.002292674 Search for a saddle point. Step number 25 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 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.26544 0.00050 0.00504 0.00771 0.01057 Eigenvalues --- 0.01147 0.01221 0.01842 0.02144 0.02384 Eigenvalues --- 0.02675 0.02787 0.02917 0.03424 0.03579 Eigenvalues --- 0.03866 0.04094 0.04265 0.04709 0.04954 Eigenvalues --- 0.05391 0.06708 0.07340 0.08319 0.08595 Eigenvalues --- 0.08739 0.09080 0.09839 0.10023 0.10404 Eigenvalues --- 0.10799 0.13026 0.14553 0.16312 0.16830 Eigenvalues --- 0.18502 0.19660 0.20498 0.24831 0.28140 Eigenvalues --- 0.28381 0.30294 0.31393 0.31445 0.32352 Eigenvalues --- 0.32432 0.32643 0.35008 0.35745 0.36372 Eigenvalues --- 0.36763 0.39447 0.40023 0.40880 0.42069 Eigenvalues --- 0.44894 0.46780 0.50222 0.60599 0.68987 Eigenvalues --- 0.76595 1.19012 1.20273 Eigenvectors required to have negative eigenvalues: R4 D1 D23 D34 A7 1 -0.61035 0.21997 -0.21426 0.17295 0.16748 D25 D35 D24 D40 D33 1 -0.16419 0.16328 -0.15670 0.15446 0.14431 RFO step: Lambda0=1.761004144D-04 Lambda=-3.31870882D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03166496 RMS(Int)= 0.00051793 Iteration 2 RMS(Cart)= 0.00064184 RMS(Int)= 0.00016430 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67101 -0.01838 0.00000 -0.05808 -0.05812 2.61289 R2 2.63303 0.00016 0.00000 0.00958 0.00947 2.64250 R3 2.07728 -0.00034 0.00000 0.00201 0.00201 2.07929 R4 4.19840 -0.00748 0.00000 -0.07186 -0.07186 4.12654 R5 2.08142 -0.00026 0.00000 0.00224 0.00224 2.08366 R6 2.79901 0.00603 0.00000 0.02373 0.02382 2.82283 R7 2.64327 0.00176 0.00000 -0.01107 -0.01113 2.63213 R8 2.08166 0.00088 0.00000 0.00156 0.00156 2.08322 R9 2.80662 0.00429 0.00000 0.01942 0.01942 2.82604 R10 2.07728 -0.00024 0.00000 0.00064 0.00064 2.07792 R11 2.06252 0.00009 0.00000 0.00047 0.00047 2.06299 R12 2.66745 0.00038 0.00000 -0.00437 -0.00432 2.66313 R13 2.80597 0.00003 0.00000 0.00264 0.00261 2.80858 R14 2.06711 -0.00011 0.00000 -0.00179 -0.00179 2.06532 R15 2.81727 0.00046 0.00000 -0.00216 -0.00210 2.81517 R16 2.13620 -0.00279 0.00000 -0.01734 -0.01734 2.11887 R17 2.87110 0.00073 0.00000 0.00402 0.00413 2.87523 R18 2.12959 -0.00054 0.00000 -0.00349 -0.00349 2.12609 R19 2.12888 -0.00037 0.00000 -0.00403 -0.00403 2.12485 R20 2.12561 0.00014 0.00000 0.00144 0.00144 2.12705 R21 2.30687 0.00008 0.00000 -0.00054 -0.00054 2.30633 R22 2.66676 0.00044 0.00000 -0.00097 -0.00104 2.66572 R23 2.30698 -0.00041 0.00000 -0.00086 -0.00086 2.30612 R24 2.66096 0.00018 0.00000 0.00178 0.00177 2.66274 A1 2.06630 0.00105 0.00000 0.00119 0.00125 2.06755 A2 2.09969 -0.00107 0.00000 0.00305 0.00304 2.10273 A3 2.10494 -0.00004 0.00000 -0.00506 -0.00508 2.09986 A4 1.59798 -0.00372 0.00000 0.01561 0.01566 1.61364 A5 2.08511 0.00023 0.00000 0.01615 0.01600 2.10111 A6 2.10336 0.00088 0.00000 0.00114 0.00092 2.10428 A7 1.71944 0.00112 0.00000 -0.00049 -0.00056 1.71888 A8 1.70137 0.00266 0.00000 0.00778 0.00775 1.70911 A9 2.04161 -0.00109 0.00000 -0.02485 -0.02479 2.01682 A10 2.11272 0.00027 0.00000 -0.00400 -0.00452 2.10820 A11 2.06551 -0.00212 0.00000 0.01355 0.01334 2.07884 A12 2.01232 0.00176 0.00000 0.00813 0.00798 2.02030 A13 2.05017 0.00199 0.00000 0.01086 0.01085 2.06102 A14 2.11865 -0.00230 0.00000 -0.02297 -0.02293 2.09572 A15 2.10325 0.00029 0.00000 0.01001 0.00992 2.11317 A16 1.55532 0.00113 0.00000 0.00230 0.00214 1.55745 A17 1.87933 -0.00572 0.00000 -0.02557 -0.02557 1.85376 A18 1.72375 0.00354 0.00000 0.01434 0.01426 1.73801 A19 2.20826 0.00010 0.00000 -0.00422 -0.00437 2.20389 A20 2.09807 -0.00014 0.00000 0.01042 0.01038 2.10845 A21 1.87025 0.00064 0.00000 -0.00075 -0.00062 1.86963 A22 2.18480 0.00048 0.00000 0.01552 0.01506 2.19986 A23 1.86276 -0.00049 0.00000 0.00305 0.00269 1.86544 A24 2.09489 -0.00033 0.00000 0.00906 0.00844 2.10333 A25 1.90107 0.00214 0.00000 0.03090 0.03101 1.93208 A26 1.99597 -0.00430 0.00000 -0.02375 -0.02391 1.97207 A27 1.88853 0.00070 0.00000 -0.02287 -0.02274 1.86579 A28 1.92249 0.00064 0.00000 0.00122 0.00131 1.92380 A29 1.84788 -0.00003 0.00000 0.01497 0.01517 1.86305 A30 1.96613 0.00200 0.00000 0.01951 0.01948 1.98561 A31 1.91762 0.00119 0.00000 0.00296 0.00283 1.92045 A32 1.90029 -0.00209 0.00000 -0.01976 -0.01973 1.88056 A33 1.91275 -0.00141 0.00000 0.00374 0.00341 1.91616 A34 1.92443 -0.00025 0.00000 -0.01709 -0.01685 1.90758 A35 1.83827 0.00045 0.00000 0.00975 0.00980 1.84807 A36 2.35704 0.00011 0.00000 -0.00204 -0.00200 2.35504 A37 1.90310 -0.00044 0.00000 -0.00030 -0.00041 1.90269 A38 2.02302 0.00034 0.00000 0.00240 0.00244 2.02546 A39 2.35132 -0.00011 0.00000 0.00163 0.00156 2.35288 A40 1.90432 0.00013 0.00000 -0.00098 -0.00098 1.90334 A41 2.02742 -0.00001 0.00000 -0.00038 -0.00045 2.02696 A42 1.88333 0.00021 0.00000 -0.00007 -0.00018 1.88314 A43 3.88451 -0.00360 0.00000 -0.04662 -0.04665 3.83786 A44 2.12290 -0.00087 0.00000 -0.03012 -0.02981 2.09310 D1 -1.14923 -0.00052 0.00000 -0.03402 -0.03415 -1.18338 D2 -2.90664 0.00031 0.00000 -0.04468 -0.04515 -2.95179 D3 0.58957 0.00046 0.00000 -0.01539 -0.01548 0.57410 D4 1.82583 -0.00086 0.00000 -0.04004 -0.03992 1.78591 D5 0.06842 -0.00003 0.00000 -0.05070 -0.05093 0.01749 D6 -2.71856 0.00012 0.00000 -0.02141 -0.02125 -2.73981 D7 -0.03051 -0.00054 0.00000 0.00317 0.00329 -0.02722 D8 2.95219 -0.00061 0.00000 -0.01071 -0.01025 2.94194 D9 -3.00505 -0.00009 0.00000 0.00839 0.00825 -2.99679 D10 -0.02234 -0.00017 0.00000 -0.00548 -0.00529 -0.02764 D11 -1.15523 0.00068 0.00000 -0.01639 -0.01636 -1.17159 D12 1.08405 -0.00009 0.00000 -0.02594 -0.02586 1.05819 D13 3.02570 0.00037 0.00000 -0.02839 -0.02843 2.99727 D14 0.94111 0.00035 0.00000 0.00295 0.00292 0.94403 D15 -3.10280 -0.00042 0.00000 -0.00661 -0.00657 -3.10937 D16 -1.16115 0.00004 0.00000 -0.00906 -0.00914 -1.17030 D17 3.01515 0.00012 0.00000 -0.02106 -0.02106 2.99409 D18 -1.02875 -0.00065 0.00000 -0.03061 -0.03055 -1.05931 D19 0.91289 -0.00019 0.00000 -0.03307 -0.03312 0.87977 D20 -0.46098 0.00004 0.00000 -0.00510 -0.00528 -0.46626 D21 -2.59888 -0.00040 0.00000 -0.02562 -0.02571 -2.62458 D22 1.67940 -0.00042 0.00000 -0.02788 -0.02794 1.65146 D23 1.21925 -0.00254 0.00000 0.01822 0.01812 1.23737 D24 -0.91864 -0.00299 0.00000 -0.00230 -0.00232 -0.92096 D25 -2.92355 -0.00301 0.00000 -0.00456 -0.00455 -2.92810 D26 3.02669 -0.00006 0.00000 0.01557 0.01528 3.04197 D27 0.88880 -0.00051 0.00000 -0.00494 -0.00515 0.88365 D28 -1.11611 -0.00052 0.00000 -0.00721 -0.00739 -1.12349 D29 2.99665 -0.00108 0.00000 -0.03059 -0.03020 2.96645 D30 0.01248 -0.00076 0.00000 -0.01368 -0.01337 -0.00090 D31 -0.61508 -0.00086 0.00000 0.01382 0.01421 -0.60086 D32 2.68393 -0.00053 0.00000 0.03073 0.03104 2.71497 D33 2.85792 -0.00156 0.00000 -0.03466 -0.03474 2.82318 D34 0.69876 -0.00098 0.00000 -0.04318 -0.04293 0.65584 D35 -1.42414 -0.00011 0.00000 -0.01307 -0.01312 -1.43726 D36 -0.72735 -0.00166 0.00000 0.00391 0.00407 -0.72328 D37 -2.88651 -0.00108 0.00000 -0.00461 -0.00411 -2.89062 D38 1.27377 -0.00021 0.00000 0.02550 0.02569 1.29947 D39 -1.89720 0.00228 0.00000 0.07651 0.07660 -1.82060 D40 1.79698 0.00306 0.00000 0.02521 0.02516 1.82214 D41 -0.10887 -0.00090 0.00000 0.05633 0.05649 -0.05238 D42 -2.69788 -0.00012 0.00000 0.00503 0.00505 -2.69282 D43 2.54621 0.00037 0.00000 0.07111 0.07122 2.61742 D44 -0.04280 0.00114 0.00000 0.01981 0.01978 -0.02302 D45 1.23802 0.00285 0.00000 0.00860 0.00862 1.24664 D46 -1.91235 0.00339 0.00000 0.01773 0.01782 -1.89453 D47 -0.40447 -0.00055 0.00000 -0.00468 -0.00467 -0.40913 D48 2.72835 -0.00001 0.00000 0.00445 0.00453 2.73288 D49 -3.09627 -0.00178 0.00000 -0.01374 -0.01374 -3.11001 D50 0.03655 -0.00124 0.00000 -0.00460 -0.00455 0.03201 D51 -3.08696 -0.00099 0.00000 -0.04802 -0.04805 -3.13502 D52 0.03582 -0.00070 0.00000 -0.02896 -0.02893 0.00689 D53 0.57307 -0.00058 0.00000 -0.09873 -0.09871 0.47436 D54 -2.58733 -0.00028 0.00000 -0.07967 -0.07959 -2.66692 D55 -0.15699 -0.00164 0.00000 0.02917 0.02906 -0.12792 D56 1.98364 0.00026 0.00000 0.04915 0.04909 2.03272 D57 -2.28377 -0.00016 0.00000 0.05336 0.05325 -2.23052 D58 -2.30461 -0.00181 0.00000 0.00484 0.00481 -2.29980 D59 -0.16398 0.00009 0.00000 0.02482 0.02484 -0.13915 D60 1.85180 -0.00033 0.00000 0.02903 0.02900 1.88080 D61 -0.01388 0.00081 0.00000 -0.01367 -0.01369 -0.02756 D62 3.12082 0.00124 0.00000 -0.00652 -0.00646 3.11436 D63 -0.01295 -0.00009 0.00000 0.02616 0.02612 0.01317 D64 3.11376 0.00014 0.00000 0.04127 0.04125 -3.12818 Item Value Threshold Converged? Maximum Force 0.018377 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.142741 0.001800 NO RMS Displacement 0.031775 0.001200 NO Predicted change in Energy=-1.713442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309712 0.934959 -0.456780 2 6 0 1.308423 1.416760 0.366077 3 6 0 1.527922 -1.269403 0.052250 4 6 0 2.417345 -0.447671 -0.636050 5 1 0 2.898242 1.623446 -1.081523 6 1 0 3.072359 -0.852203 -1.421163 7 6 0 -0.260084 0.786096 -1.016122 8 1 0 0.093861 1.528830 -1.733652 9 6 0 -0.139562 -0.612865 -1.136214 10 1 0 0.284951 -1.151015 -1.987483 11 1 0 1.461177 -2.345650 -0.176900 12 1 0 1.078460 2.494821 0.392167 13 6 0 1.074504 -0.866741 1.419261 14 1 0 0.141771 -1.418953 1.706121 15 6 0 0.860944 0.633423 1.556672 16 1 0 -0.221984 0.845567 1.772518 17 6 0 -1.454570 1.051547 -0.172536 18 6 0 -1.244696 -1.212472 -0.337198 19 8 0 -2.026481 2.055557 0.220397 20 8 0 -1.607062 -2.351113 -0.089338 21 8 0 -2.010234 -0.178495 0.237511 22 1 0 1.876891 -1.190223 2.138524 23 1 0 1.432734 1.010240 2.449988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382679 0.000000 3 C 2.393642 2.713326 0.000000 4 C 1.398352 2.389575 1.392866 0.000000 5 H 1.100312 2.160044 3.395850 2.172379 0.000000 6 H 2.169243 3.384359 2.174923 1.099587 2.504897 7 C 2.634174 2.183672 2.926339 2.972417 3.268097 8 H 2.625468 2.428288 3.616087 3.241892 2.880761 9 C 2.975959 2.910827 2.150347 2.610599 3.772576 10 H 3.285422 3.630455 2.391548 2.620719 3.917612 11 H 3.400109 3.804456 1.102394 2.174259 4.317085 12 H 2.160986 1.102624 3.806172 3.392359 2.498532 13 C 2.879478 2.525528 1.495474 2.490612 3.972528 14 H 3.862513 3.346351 2.163116 3.406963 4.962387 15 C 2.498767 1.493778 2.515729 2.898133 3.477183 16 H 3.374499 2.155571 3.239536 3.799963 4.299588 17 C 3.776798 2.838594 3.785841 4.177825 4.483336 18 C 4.154465 3.731739 2.800415 3.752970 5.075470 19 O 4.529555 3.398657 4.870053 5.171774 5.112203 20 O 5.125856 4.785846 3.319378 4.485292 6.089279 21 O 4.514836 3.684407 3.707148 4.520954 5.392586 22 H 3.382209 3.203293 2.116740 2.922625 4.396430 23 H 3.037112 2.126828 3.309830 3.552265 3.872377 6 7 8 9 10 6 H 0.000000 7 C 3.735406 0.000000 8 H 3.826019 1.091687 0.000000 9 C 3.233406 1.409268 2.235682 0.000000 10 H 2.860009 2.234503 2.698614 1.092920 0.000000 11 H 2.524774 3.670812 4.393703 2.546604 2.467563 12 H 4.297251 2.587416 2.534103 3.671136 4.425439 13 C 3.472700 3.231731 4.079373 2.840574 3.508576 14 H 4.323131 3.526235 4.530315 2.967793 3.706076 15 C 3.995615 2.810566 3.495197 3.131434 4.009616 16 H 4.892312 2.789534 3.586061 3.254926 4.287299 17 C 5.067190 1.486236 2.250004 2.329847 3.342341 18 C 4.465618 2.329092 3.355079 1.489724 2.251008 19 O 6.094912 2.502133 2.931142 3.538549 4.527643 20 O 5.090921 3.537705 4.544322 2.504199 2.936478 21 O 5.388677 2.359037 3.350769 2.361189 3.341297 22 H 3.770248 4.292352 5.056302 3.888873 4.422639 23 H 4.598137 3.863908 4.423161 4.238800 5.067501 11 12 13 14 15 11 H 0.000000 12 H 4.888811 0.000000 13 C 2.210072 3.514974 0.000000 14 H 2.478986 4.233378 1.121257 0.000000 15 C 3.498632 2.206397 1.521507 2.179860 0.000000 16 H 4.100869 2.513278 2.176619 2.294510 1.124423 17 C 4.476890 2.969540 3.551036 3.490132 2.920033 18 C 2.937948 4.435432 2.929739 2.477918 3.380502 19 O 5.629585 3.140560 4.426422 4.356708 3.485014 20 O 3.069493 5.561201 3.416142 2.674138 4.208071 21 O 4.113270 4.087856 3.374288 2.885597 3.262370 22 H 2.620881 4.155335 1.125080 1.802757 2.167115 23 H 4.261847 2.562054 2.171125 2.849719 1.125588 16 17 18 19 20 16 H 0.000000 17 C 2.311911 0.000000 18 C 3.119675 2.279681 0.000000 19 O 2.670087 1.220457 3.406188 0.000000 20 O 3.950154 3.407092 1.220347 4.437408 0.000000 21 O 2.569589 1.410640 1.409059 2.234176 2.233752 22 H 2.946808 4.633051 3.984219 5.426842 4.295225 23 H 1.795598 3.900751 4.458418 4.246167 5.194924 21 22 23 21 O 0.000000 22 H 4.443780 0.000000 23 H 4.261710 2.266346 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 -2.269446 -0.826927 -0.605545 2 6 0 -1.309235 -1.396684 0.210036 3 6 0 -1.425981 1.310279 0.065601 4 6 0 -2.323695 0.567348 -0.697444 5 1 0 -2.863723 -1.452055 -1.288727 6 1 0 -2.941743 1.044954 -1.471395 7 6 0 0.318765 -0.736808 -1.087116 8 1 0 -0.040429 -1.418695 -1.860285 9 6 0 0.250538 0.670441 -1.119257 10 1 0 -0.130712 1.277092 -1.944544 11 1 0 -1.315298 2.395806 -0.091411 12 1 0 -1.117829 -2.481904 0.172072 13 6 0 -1.025714 0.804721 1.414912 14 1 0 -0.082780 1.302941 1.761132 15 6 0 -0.868561 -0.707971 1.460177 16 1 0 0.199775 -0.972989 1.689853 17 6 0 1.478937 -1.099203 -0.231798 18 6 0 1.352870 1.176875 -0.254580 19 8 0 2.004154 -2.146544 0.109870 20 8 0 1.747562 2.283309 0.075979 21 8 0 2.065333 0.080938 0.271504 22 1 0 -1.836353 1.110725 2.132569 23 1 0 -1.478174 -1.119933 2.312003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212237 0.8876394 0.6794383 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 471.1892974816 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000717 -0.000763 -0.010399 Ang= 1.20 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) = -0.496812483871E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.007194067 -0.002067527 -0.005749091 2 6 -0.007042881 0.002312931 0.010045316 3 6 0.000801992 -0.000318847 0.004904512 4 6 0.001380519 -0.000362204 -0.000475121 5 1 0.000288538 -0.000483752 -0.000354015 6 1 0.000131775 -0.000418692 0.000385764 7 6 -0.000035422 -0.001460190 -0.001594879 8 1 -0.000536397 0.000112713 -0.000487765 9 6 -0.002710373 0.000213376 -0.000909157 10 1 -0.000661212 0.000098591 -0.000532001 11 1 0.000032701 0.000245003 -0.000107801 12 1 -0.000725900 -0.000089928 -0.000024155 13 6 0.002605639 0.001290226 -0.004636806 14 1 -0.001024655 -0.000418028 -0.000517373 15 6 0.000467349 0.001709971 -0.000341328 16 1 0.000570228 0.000319774 0.001321925 17 6 -0.000438182 0.000234069 -0.000025700 18 6 -0.000382566 0.000285312 -0.000488869 19 8 -0.000176559 0.000104808 -0.000127513 20 8 -0.000185287 -0.000388113 -0.000057130 21 8 -0.000355911 -0.000075986 -0.000507581 22 1 0.000075123 -0.000730588 0.000664586 23 1 0.000727415 -0.000112919 -0.000385819 ------------------------------------------------------------------- Cartesian Forces: Max 0.010045316 RMS 0.002178492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010682243 RMS 0.001665012 Search for a saddle point. Step number 26 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 20 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.27474 -0.00303 0.00520 0.00796 0.01070 Eigenvalues --- 0.01107 0.01247 0.01837 0.02157 0.02395 Eigenvalues --- 0.02677 0.02791 0.02917 0.03461 0.03587 Eigenvalues --- 0.03859 0.04110 0.04266 0.04788 0.04965 Eigenvalues --- 0.05370 0.06987 0.07382 0.08291 0.08587 Eigenvalues --- 0.08848 0.09054 0.09963 0.09985 0.10375 Eigenvalues --- 0.10832 0.13068 0.14584 0.16330 0.16822 Eigenvalues --- 0.18660 0.19667 0.20552 0.24869 0.28278 Eigenvalues --- 0.28560 0.30417 0.31390 0.31447 0.32369 Eigenvalues --- 0.32466 0.32705 0.35414 0.36050 0.36615 Eigenvalues --- 0.36880 0.39484 0.40751 0.41279 0.42092 Eigenvalues --- 0.45613 0.46766 0.50166 0.60912 0.69089 Eigenvalues --- 0.76618 1.19010 1.20274 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D34 D25 1 -0.57765 -0.22612 0.22344 0.17573 -0.17304 D24 A7 D35 D31 D4 1 -0.16533 0.16039 0.15602 -0.15084 0.14999 RFO step: Lambda0=2.284912098D-04 Lambda=-3.56800934D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09410465 RMS(Int)= 0.00438741 Iteration 2 RMS(Cart)= 0.00528210 RMS(Int)= 0.00073141 Iteration 3 RMS(Cart)= 0.00002255 RMS(Int)= 0.00073115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61289 0.01068 0.00000 0.07035 0.07042 2.68330 R2 2.64250 0.00040 0.00000 -0.01292 -0.01191 2.63059 R3 2.07929 0.00005 0.00000 -0.00256 -0.00256 2.07673 R4 4.12654 0.00718 0.00000 -0.11585 -0.11585 4.01069 R5 2.08366 0.00006 0.00000 -0.00053 -0.00053 2.08313 R6 2.82283 -0.00232 0.00000 -0.01882 -0.01929 2.80354 R7 2.63213 0.00024 0.00000 0.00294 0.00380 2.63593 R8 2.08322 -0.00022 0.00000 -0.00089 -0.00089 2.08233 R9 2.82604 -0.00296 0.00000 -0.04195 -0.04227 2.78377 R10 2.07792 -0.00004 0.00000 -0.00023 -0.00023 2.07769 R11 2.06299 0.00022 0.00000 0.00625 0.00625 2.06924 R12 2.66313 -0.00012 0.00000 -0.00426 -0.00372 2.65942 R13 2.80858 0.00075 0.00000 0.01481 0.01511 2.82369 R14 2.06532 0.00011 0.00000 -0.00426 -0.00426 2.06106 R15 2.81517 0.00003 0.00000 -0.01161 -0.01158 2.80359 R16 2.11887 0.00093 0.00000 0.00970 0.00970 2.12857 R17 2.87523 0.00069 0.00000 0.01205 0.01105 2.88628 R18 2.12609 0.00069 0.00000 0.01438 0.01438 2.14047 R19 2.12485 -0.00024 0.00000 -0.00275 -0.00275 2.12210 R20 2.12705 0.00003 0.00000 0.00079 0.00079 2.12784 R21 2.30633 0.00013 0.00000 -0.00026 -0.00026 2.30607 R22 2.66572 -0.00002 0.00000 -0.00355 -0.00390 2.66182 R23 2.30612 0.00041 0.00000 0.00069 0.00069 2.30681 R24 2.66274 -0.00034 0.00000 0.00570 0.00516 2.66790 A1 2.06755 -0.00024 0.00000 -0.01032 -0.01140 2.05615 A2 2.10273 0.00067 0.00000 0.00216 0.00238 2.10511 A3 2.09986 -0.00027 0.00000 0.00205 0.00208 2.10194 A4 1.61364 0.00101 0.00000 0.03669 0.03686 1.65050 A5 2.10111 0.00065 0.00000 -0.01839 -0.01981 2.08130 A6 2.10428 -0.00172 0.00000 -0.01905 -0.02178 2.08250 A7 1.71888 -0.00345 0.00000 0.03353 0.03359 1.75247 A8 1.70911 0.00391 0.00000 0.03188 0.03265 1.74176 A9 2.01682 0.00051 0.00000 -0.00063 -0.00264 2.01419 A10 2.10820 -0.00047 0.00000 -0.00448 -0.00466 2.10354 A11 2.07884 0.00055 0.00000 0.01731 0.01557 2.09441 A12 2.02030 -0.00007 0.00000 0.01150 0.01130 2.03160 A13 2.06102 -0.00068 0.00000 -0.00814 -0.00823 2.05279 A14 2.09572 0.00080 0.00000 0.01323 0.01312 2.10884 A15 2.11317 0.00001 0.00000 -0.00840 -0.00847 2.10470 A16 1.55745 -0.00208 0.00000 0.00683 0.00711 1.56456 A17 1.85376 0.00478 0.00000 0.03843 0.03837 1.89214 A18 1.73801 -0.00055 0.00000 0.02344 0.02325 1.76125 A19 2.20389 0.00002 0.00000 0.00190 0.00044 2.20433 A20 2.10845 -0.00002 0.00000 -0.02917 -0.02976 2.07869 A21 1.86963 -0.00093 0.00000 -0.00571 -0.00643 1.86320 A22 2.19986 -0.00029 0.00000 0.01807 0.01612 2.21598 A23 1.86544 0.00068 0.00000 0.00778 0.00673 1.87217 A24 2.10333 -0.00049 0.00000 0.02075 0.01877 2.12210 A25 1.93208 -0.00022 0.00000 -0.00216 -0.00130 1.93077 A26 1.97207 0.00257 0.00000 0.02512 0.02306 1.99512 A27 1.86579 -0.00110 0.00000 0.00254 0.00343 1.86923 A28 1.92380 -0.00111 0.00000 -0.00768 -0.00702 1.91678 A29 1.86305 -0.00012 0.00000 -0.01220 -0.01278 1.85027 A30 1.98561 -0.00061 0.00000 -0.01975 -0.02254 1.96306 A31 1.92045 0.00007 0.00000 0.01851 0.01902 1.93947 A32 1.88056 0.00045 0.00000 0.00098 0.00202 1.88258 A33 1.91616 0.00097 0.00000 -0.00087 0.00081 1.91697 A34 1.90758 -0.00062 0.00000 0.00614 0.00625 1.91383 A35 1.84807 -0.00027 0.00000 -0.00396 -0.00438 1.84369 A36 2.35504 -0.00024 0.00000 -0.00404 -0.00403 2.35101 A37 1.90269 0.00047 0.00000 -0.00146 -0.00152 1.90117 A38 2.02546 -0.00023 0.00000 0.00550 0.00552 2.03098 A39 2.35288 0.00002 0.00000 0.00140 0.00130 2.35418 A40 1.90334 -0.00011 0.00000 -0.00036 -0.00112 1.90222 A41 2.02696 0.00009 0.00000 -0.00105 -0.00113 2.02584 A42 1.88314 -0.00015 0.00000 -0.00073 -0.00190 1.88124 A43 3.83786 0.00147 0.00000 0.02766 0.02649 3.86435 A44 2.09310 0.00060 0.00000 0.00725 0.00684 2.09993 D1 -1.18338 -0.00458 0.00000 -0.00173 -0.00125 -1.18462 D2 -2.95179 -0.00126 0.00000 -0.06027 -0.05887 -3.01066 D3 0.57410 0.00035 0.00000 0.05502 0.05507 0.62917 D4 1.78591 -0.00350 0.00000 -0.04153 -0.04145 1.74446 D5 0.01749 -0.00018 0.00000 -0.10007 -0.09907 -0.08158 D6 -2.73981 0.00143 0.00000 0.01522 0.01487 -2.72494 D7 -0.02722 -0.00028 0.00000 0.01596 0.01622 -0.01100 D8 2.94194 0.00053 0.00000 -0.00621 -0.00646 2.93548 D9 -2.99679 -0.00145 0.00000 0.05568 0.05631 -2.94048 D10 -0.02764 -0.00064 0.00000 0.03351 0.03363 0.00599 D11 -1.17159 -0.00038 0.00000 -0.09935 -0.09980 -1.27139 D12 1.05819 -0.00011 0.00000 -0.08689 -0.08766 0.97054 D13 2.99727 0.00008 0.00000 -0.07297 -0.07307 2.92420 D14 0.94403 0.00000 0.00000 -0.10605 -0.10589 0.83814 D15 -3.10937 0.00027 0.00000 -0.09359 -0.09375 3.08007 D16 -1.17030 0.00046 0.00000 -0.07968 -0.07916 -1.24946 D17 2.99409 0.00066 0.00000 -0.09118 -0.09093 2.90316 D18 -1.05931 0.00093 0.00000 -0.07872 -0.07879 -1.13809 D19 0.87977 0.00112 0.00000 -0.06481 -0.06420 0.81556 D20 -0.46626 -0.00064 0.00000 -0.13458 -0.13329 -0.59955 D21 -2.62458 -0.00153 0.00000 -0.13328 -0.13229 -2.75687 D22 1.65146 -0.00150 0.00000 -0.13881 -0.13832 1.51314 D23 1.23737 0.00258 0.00000 -0.07581 -0.07533 1.16203 D24 -0.92096 0.00168 0.00000 -0.07451 -0.07433 -0.99529 D25 -2.92810 0.00172 0.00000 -0.08003 -0.08036 -3.00846 D26 3.04197 0.00083 0.00000 -0.02109 -0.02016 3.02181 D27 0.88365 -0.00006 0.00000 -0.01979 -0.01916 0.86449 D28 -1.12349 -0.00003 0.00000 -0.02531 -0.02518 -1.14868 D29 2.96645 0.00049 0.00000 -0.07236 -0.07251 2.89394 D30 -0.00090 -0.00040 0.00000 -0.05219 -0.05212 -0.05301 D31 -0.60086 0.00053 0.00000 -0.00464 -0.00509 -0.60595 D32 2.71497 -0.00036 0.00000 0.01553 0.01530 2.73027 D33 2.82318 0.00056 0.00000 -0.06287 -0.06329 2.75989 D34 0.65584 0.00028 0.00000 -0.06981 -0.07038 0.58545 D35 -1.43726 -0.00032 0.00000 -0.07707 -0.07722 -1.51448 D36 -0.72328 0.00050 0.00000 -0.00239 -0.00244 -0.72572 D37 -2.89062 0.00021 0.00000 -0.00934 -0.00953 -2.90015 D38 1.29947 -0.00038 0.00000 -0.01659 -0.01637 1.28310 D39 -1.82060 -0.00021 0.00000 0.18288 0.18289 -1.63772 D40 1.82214 0.00008 0.00000 0.08325 0.08325 1.90539 D41 -0.05238 0.00091 0.00000 0.22372 0.22408 0.17170 D42 -2.69282 0.00120 0.00000 0.12409 0.12444 -2.56838 D43 2.61742 -0.00115 0.00000 0.14350 0.14356 2.76098 D44 -0.02302 -0.00086 0.00000 0.04387 0.04393 0.02090 D45 1.24664 -0.00278 0.00000 -0.03583 -0.03596 1.21069 D46 -1.89453 -0.00370 0.00000 -0.04462 -0.04448 -1.93901 D47 -0.40913 0.00003 0.00000 -0.05186 -0.05119 -0.46032 D48 2.73288 -0.00089 0.00000 -0.06064 -0.05971 2.67317 D49 -3.11001 0.00193 0.00000 0.01343 0.01323 -3.09678 D50 0.03201 0.00101 0.00000 0.00465 0.00471 0.03671 D51 -3.13502 -0.00002 0.00000 -0.12880 -0.12884 3.01933 D52 0.00689 0.00046 0.00000 -0.07882 -0.07884 -0.07195 D53 0.47436 0.00021 0.00000 -0.22114 -0.22131 0.25305 D54 -2.66692 0.00069 0.00000 -0.17117 -0.17131 -2.83823 D55 -0.12792 0.00124 0.00000 0.13908 0.13943 0.01150 D56 2.03272 0.00164 0.00000 0.14834 0.14858 2.18130 D57 -2.23052 0.00151 0.00000 0.14657 0.14732 -2.08320 D58 -2.29980 0.00049 0.00000 0.12926 0.12945 -2.17035 D59 -0.13915 0.00089 0.00000 0.13852 0.13859 -0.00055 D60 1.88080 0.00076 0.00000 0.13676 0.13734 2.01813 D61 -0.02756 -0.00073 0.00000 -0.05427 -0.05399 -0.08156 D62 3.11436 -0.00146 0.00000 -0.06119 -0.06075 3.05361 D63 0.01317 0.00018 0.00000 0.08177 0.08157 0.09474 D64 -3.12818 0.00056 0.00000 0.12127 0.12100 -3.00718 Item Value Threshold Converged? Maximum Force 0.010682 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.522040 0.001800 NO RMS Displacement 0.093831 0.001200 NO Predicted change in Energy=-2.251492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330800 0.910561 -0.488733 2 6 0 1.288275 1.426644 0.325539 3 6 0 1.524919 -1.254644 0.099551 4 6 0 2.440331 -0.472335 -0.604498 5 1 0 2.895801 1.571867 -1.160415 6 1 0 3.095563 -0.924092 -1.363056 7 6 0 -0.268776 0.781164 -0.964184 8 1 0 0.003945 1.567497 -1.675744 9 6 0 -0.134892 -0.605542 -1.163235 10 1 0 0.389903 -1.103309 -1.979553 11 1 0 1.411373 -2.326369 -0.130112 12 1 0 1.100666 2.512856 0.336165 13 6 0 1.037824 -0.811948 1.417429 14 1 0 0.055734 -1.305493 1.663738 15 6 0 0.907214 0.702809 1.563213 16 1 0 -0.137132 0.966375 1.880914 17 6 0 -1.462316 0.977104 -0.086805 18 6 0 -1.251291 -1.263893 -0.441232 19 8 0 -2.048452 1.949434 0.360634 20 8 0 -1.673096 -2.406913 -0.365590 21 8 0 -1.986577 -0.283509 0.259735 22 1 0 1.777816 -1.186315 2.188948 23 1 0 1.576993 1.062491 2.393820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419943 0.000000 3 C 2.384038 2.701181 0.000000 4 C 1.392048 2.407971 1.394874 0.000000 5 H 1.098958 2.193920 3.384671 2.166854 0.000000 6 H 2.171463 3.412273 2.171500 1.099466 2.512126 7 C 2.645862 2.122366 2.914341 3.006641 3.267761 8 H 2.693476 2.382116 3.664631 3.353276 2.937416 9 C 2.972063 2.893378 2.184247 2.638504 3.731785 10 H 3.169431 3.538528 2.373571 2.548167 3.755939 11 H 3.384031 3.782576 1.101922 2.172841 4.296661 12 H 2.181980 1.102346 3.798689 3.404543 2.519468 13 C 2.876157 2.503247 1.473106 2.484060 3.972396 14 H 3.836659 3.282455 2.146572 3.394901 4.931635 15 C 2.506041 1.483571 2.521010 2.903512 3.482512 16 H 3.421846 2.159357 3.296754 3.858817 4.337624 17 C 3.814931 2.817422 3.733497 4.195179 4.527644 18 C 4.190690 3.778403 2.828404 3.779060 5.075148 19 O 4.580232 3.377616 4.806585 5.190916 5.186693 20 O 5.201151 4.893214 3.430944 4.551917 6.110422 21 O 4.541558 3.695080 3.646830 4.514429 5.412658 22 H 3.445672 3.246460 2.105755 2.958384 4.480591 23 H 2.983358 2.119848 3.261211 3.477205 3.825089 6 7 8 9 10 6 H 0.000000 7 C 3.792858 0.000000 8 H 3.982950 1.094995 0.000000 9 C 3.252268 1.407302 2.236971 0.000000 10 H 2.780789 2.239658 2.715597 1.090668 0.000000 11 H 2.514564 3.629785 4.419506 2.533679 2.441252 12 H 4.321988 2.562233 2.478766 3.674128 4.352515 13 C 3.460920 3.149172 4.037126 2.842128 3.470472 14 H 4.306683 3.371263 4.405553 2.918570 3.664167 15 C 3.999842 2.788696 3.471948 3.198639 4.010095 16 H 4.954546 2.854157 3.609857 3.426043 4.411866 17 C 5.100747 1.494230 2.241252 2.329275 3.367688 18 C 4.456497 2.328320 3.334128 1.483597 2.255157 19 O 6.139149 2.507438 2.916341 3.537201 4.554260 20 O 5.092525 3.534723 4.508315 2.499449 2.925786 21 O 5.373263 2.362699 3.336837 2.357390 3.366621 22 H 3.797625 4.242847 5.066157 3.902933 4.394268 23 H 4.512947 3.842161 4.392137 4.285503 5.022576 11 12 13 14 15 11 H 0.000000 12 H 4.871556 0.000000 13 C 2.197246 3.496771 0.000000 14 H 2.469382 4.175419 1.126390 0.000000 15 C 3.506772 2.195300 1.527352 2.183667 0.000000 16 H 4.157434 2.511971 2.181232 2.290359 1.122968 17 C 4.378687 3.017667 3.422590 3.252557 2.900426 18 C 2.883649 4.516623 2.983106 2.478093 3.541873 19 O 5.522112 3.199217 4.274008 4.089037 3.425818 20 O 3.094493 5.691252 3.615543 2.884467 4.477572 21 O 3.983884 4.166122 3.281235 2.680804 3.323538 22 H 2.609989 4.192280 1.132688 1.804333 2.172161 23 H 4.228716 2.562107 2.181185 2.907680 1.126004 16 17 18 19 20 16 H 0.000000 17 C 2.372372 0.000000 18 C 3.407024 2.278644 0.000000 19 O 2.632641 1.220321 3.406454 0.000000 20 O 4.334171 3.402017 1.220711 4.432387 0.000000 21 O 2.758782 1.408576 1.411791 2.236078 2.235653 22 H 2.897583 4.511972 4.012400 5.274086 4.463666 23 H 1.791797 3.924053 4.631283 4.250219 5.496744 21 22 23 21 O 0.000000 22 H 4.325226 0.000000 23 H 4.366357 2.267032 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 -2.347015 -0.551968 -0.721318 2 6 0 -1.409529 -1.323039 0.015437 3 6 0 -1.320379 1.366143 0.253620 4 6 0 -2.288650 0.833325 -0.597396 5 1 0 -2.954922 -1.015067 -1.511062 6 1 0 -2.851917 1.484403 -1.281246 7 6 0 0.268484 -0.664492 -1.104843 8 1 0 -0.062295 -1.279022 -1.948616 9 6 0 0.306860 0.741659 -1.062834 10 1 0 -0.119030 1.431486 -1.792432 11 1 0 -1.072021 2.439074 0.216619 12 1 0 -1.351005 -2.409996 -0.158530 13 6 0 -0.947879 0.649662 1.485668 14 1 0 0.073220 0.969631 1.837423 15 6 0 -1.002108 -0.872251 1.368870 16 1 0 -0.011050 -1.312347 1.660723 17 6 0 1.390443 -1.151820 -0.246682 18 6 0 1.459222 1.125505 -0.210904 19 8 0 1.838146 -2.250594 0.038698 20 8 0 2.008100 2.178405 0.072415 21 8 0 2.042618 -0.042526 0.326225 22 1 0 -1.672731 0.975767 2.292654 23 1 0 -1.745857 -1.282552 2.108043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258578 0.8769162 0.6725784 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 470.6031953228 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998446 -0.041463 0.001828 0.037180 Ang= -6.39 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) = -0.482578401231E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 -0.015123956 0.005905953 0.008097951 2 6 0.014919075 -0.003915127 -0.013574122 3 6 -0.002522862 -0.004474767 -0.009608399 4 6 0.000185611 0.003573368 -0.002119288 5 1 0.000644361 0.000757817 0.002023079 6 1 0.001098104 0.000224284 0.000743949 7 6 0.001092976 0.011008657 0.002441350 8 1 -0.000028829 -0.001334374 -0.000852700 9 6 0.006768803 -0.006270553 0.004293026 10 1 -0.004152986 0.000469156 -0.004106983 11 1 0.001941953 -0.001383132 0.001115026 12 1 -0.001753913 -0.000241390 -0.002092828 13 6 -0.002071959 0.002286725 0.016452940 14 1 0.000687965 0.000864591 -0.000905287 15 6 0.001070002 -0.006439918 0.001839182 16 1 -0.000524509 0.000564040 -0.000371237 17 6 0.000953791 -0.001186417 -0.000977342 18 6 -0.002050001 -0.000214193 -0.001302115 19 8 0.000189235 -0.000296282 0.000376109 20 8 0.001576058 0.000070349 0.002106757 21 8 -0.001459047 0.000164608 -0.001761150 22 1 -0.002230314 0.000856932 -0.001572802 23 1 0.000790445 -0.000990329 -0.000245116 ------------------------------------------------------------------- Cartesian Forces: Max 0.016452940 RMS 0.004721145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018537726 RMS 0.002320615 Search for a saddle point. Step number 27 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 19 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.27120 0.00066 0.00292 0.00672 0.00888 Eigenvalues --- 0.01084 0.01273 0.01865 0.02187 0.02432 Eigenvalues --- 0.02690 0.02827 0.02945 0.03575 0.03752 Eigenvalues --- 0.03881 0.04113 0.04286 0.04945 0.05035 Eigenvalues --- 0.05509 0.07012 0.07379 0.08168 0.08573 Eigenvalues --- 0.08836 0.09097 0.09904 0.09971 0.10297 Eigenvalues --- 0.10742 0.13155 0.14695 0.16391 0.16825 Eigenvalues --- 0.18527 0.19806 0.20587 0.24928 0.28273 Eigenvalues --- 0.28705 0.30432 0.31380 0.31447 0.32378 Eigenvalues --- 0.32456 0.32694 0.35241 0.36110 0.36647 Eigenvalues --- 0.36998 0.39477 0.40708 0.41755 0.42141 Eigenvalues --- 0.45791 0.46848 0.50008 0.60828 0.69006 Eigenvalues --- 0.76604 1.19004 1.20263 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D34 1 -0.57452 -0.22644 0.21876 -0.17478 0.16936 D24 D35 D4 D31 D40 1 -0.16506 0.15330 0.15166 -0.14976 0.14868 RFO step: Lambda0=1.153348792D-05 Lambda=-3.52879164D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03642474 RMS(Int)= 0.00081642 Iteration 2 RMS(Cart)= 0.00107153 RMS(Int)= 0.00017326 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00017326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68330 -0.01854 0.00000 -0.04690 -0.04691 2.63639 R2 2.63059 0.00068 0.00000 0.00714 0.00718 2.63777 R3 2.07673 -0.00045 0.00000 0.00114 0.00114 2.07787 R4 4.01069 -0.00299 0.00000 0.05266 0.05266 4.06335 R5 2.08313 0.00004 0.00000 0.00027 0.00027 2.08340 R6 2.80354 0.00680 0.00000 0.01393 0.01396 2.81750 R7 2.63593 0.00398 0.00000 -0.00131 -0.00126 2.63467 R8 2.08233 0.00091 0.00000 0.00001 0.00001 2.08235 R9 2.78377 0.00958 0.00000 0.03343 0.03336 2.81713 R10 2.07769 0.00005 0.00000 0.00014 0.00014 2.07783 R11 2.06924 -0.00041 0.00000 -0.00322 -0.00322 2.06602 R12 2.65942 0.00560 0.00000 0.00733 0.00751 2.66692 R13 2.82369 -0.00121 0.00000 -0.00748 -0.00745 2.81623 R14 2.06106 0.00086 0.00000 0.00259 0.00259 2.06366 R15 2.80359 0.00055 0.00000 0.00535 0.00543 2.80902 R16 2.12857 -0.00118 0.00000 -0.00325 -0.00325 2.12532 R17 2.88628 -0.00325 0.00000 -0.01033 -0.01038 2.87590 R18 2.14047 -0.00281 0.00000 -0.01343 -0.01343 2.12704 R19 2.12210 0.00052 0.00000 0.00160 0.00160 2.12370 R20 2.12784 -0.00003 0.00000 0.00020 0.00020 2.12804 R21 2.30607 -0.00019 0.00000 0.00034 0.00034 2.30641 R22 2.66182 0.00039 0.00000 0.00103 0.00087 2.66269 R23 2.30681 -0.00048 0.00000 -0.00031 -0.00031 2.30650 R24 2.66790 0.00006 0.00000 -0.00285 -0.00299 2.66491 A1 2.05615 0.00220 0.00000 0.00704 0.00696 2.06311 A2 2.10511 -0.00202 0.00000 0.00168 0.00143 2.10655 A3 2.10194 0.00003 0.00000 -0.00183 -0.00212 2.09982 A4 1.65050 -0.00027 0.00000 -0.01905 -0.01906 1.63145 A5 2.08130 -0.00021 0.00000 0.01362 0.01277 2.09407 A6 2.08250 0.00020 0.00000 0.00285 0.00267 2.08516 A7 1.75247 -0.00118 0.00000 -0.03624 -0.03608 1.71640 A8 1.74176 0.00123 0.00000 0.00433 0.00441 1.74618 A9 2.01419 0.00012 0.00000 0.00807 0.00767 2.02185 A10 2.10354 0.00184 0.00000 0.00257 0.00232 2.10587 A11 2.09441 -0.00320 0.00000 -0.00513 -0.00524 2.08916 A12 2.03160 0.00100 0.00000 -0.00741 -0.00755 2.02405 A13 2.05279 0.00123 0.00000 0.00687 0.00696 2.05975 A14 2.10884 -0.00099 0.00000 -0.00615 -0.00634 2.10250 A15 2.10470 -0.00006 0.00000 0.00372 0.00352 2.10822 A16 1.56456 0.00118 0.00000 0.00925 0.00932 1.57388 A17 1.89214 -0.00034 0.00000 -0.01218 -0.01221 1.87992 A18 1.76125 -0.00009 0.00000 -0.01377 -0.01385 1.74741 A19 2.20433 -0.00039 0.00000 -0.00512 -0.00521 2.19912 A20 2.07869 0.00066 0.00000 0.01377 0.01379 2.09248 A21 1.86320 -0.00068 0.00000 0.00023 0.00016 1.86336 A22 2.21598 0.00016 0.00000 -0.01033 -0.01113 2.20486 A23 1.87217 -0.00065 0.00000 -0.00173 -0.00218 1.86999 A24 2.12210 -0.00008 0.00000 -0.01197 -0.01278 2.10932 A25 1.93077 0.00022 0.00000 -0.01018 -0.01015 1.92062 A26 1.99512 -0.00434 0.00000 -0.01296 -0.01301 1.98212 A27 1.86923 0.00255 0.00000 0.00266 0.00267 1.87189 A28 1.91678 0.00220 0.00000 0.00463 0.00441 1.92119 A29 1.85027 -0.00036 0.00000 0.00647 0.00640 1.85667 A30 1.96306 0.00373 0.00000 0.01608 0.01620 1.97926 A31 1.93947 -0.00102 0.00000 -0.01280 -0.01295 1.92652 A32 1.88258 -0.00134 0.00000 -0.00906 -0.00901 1.87358 A33 1.91697 -0.00114 0.00000 0.00256 0.00264 1.91961 A34 1.91383 -0.00136 0.00000 -0.00699 -0.00701 1.90681 A35 1.84369 0.00093 0.00000 0.00949 0.00944 1.85313 A36 2.35101 -0.00003 0.00000 0.00027 0.00035 2.35136 A37 1.90117 0.00058 0.00000 0.00345 0.00329 1.90446 A38 2.03098 -0.00055 0.00000 -0.00372 -0.00364 2.02733 A39 2.35418 0.00028 0.00000 0.00023 0.00016 2.35434 A40 1.90222 -0.00013 0.00000 0.00085 0.00064 1.90286 A41 2.02584 -0.00014 0.00000 0.00008 0.00001 2.02584 A42 1.88124 0.00093 0.00000 0.00229 0.00182 1.88306 A43 3.86435 -0.00179 0.00000 -0.01030 -0.01034 3.85401 A44 2.09993 -0.00091 0.00000 0.00808 0.00809 2.10802 D1 -1.18462 -0.00125 0.00000 -0.01486 -0.01493 -1.19955 D2 -3.01066 0.00034 0.00000 0.03580 0.03605 -2.97461 D3 0.62917 0.00007 0.00000 -0.02057 -0.02060 0.60857 D4 1.74446 -0.00012 0.00000 0.02107 0.02103 1.76549 D5 -0.08158 0.00146 0.00000 0.07173 0.07201 -0.00957 D6 -2.72494 0.00120 0.00000 0.01537 0.01536 -2.70958 D7 -0.01100 -0.00020 0.00000 0.00859 0.00867 -0.00233 D8 2.93548 0.00079 0.00000 0.03446 0.03446 2.96993 D9 -2.94048 -0.00106 0.00000 -0.02772 -0.02759 -2.96807 D10 0.00599 -0.00007 0.00000 -0.00185 -0.00180 0.00419 D11 -1.27139 0.00047 0.00000 0.04567 0.04550 -1.22589 D12 0.97054 0.00045 0.00000 0.04088 0.04060 1.01114 D13 2.92420 -0.00045 0.00000 0.03096 0.03087 2.95507 D14 0.83814 -0.00006 0.00000 0.04745 0.04766 0.88580 D15 3.08007 -0.00007 0.00000 0.04267 0.04276 3.12283 D16 -1.24946 -0.00098 0.00000 0.03275 0.03303 -1.21643 D17 2.90316 0.00009 0.00000 0.04661 0.04661 2.94977 D18 -1.13809 0.00008 0.00000 0.04183 0.04171 -1.09639 D19 0.81556 -0.00083 0.00000 0.03191 0.03198 0.84754 D20 -0.59955 -0.00033 0.00000 0.01382 0.01387 -0.58568 D21 -2.75687 -0.00082 0.00000 0.00823 0.00831 -2.74857 D22 1.51314 -0.00061 0.00000 0.00901 0.00903 1.52217 D23 1.16203 0.00015 0.00000 -0.00525 -0.00523 1.15680 D24 -0.99529 -0.00034 0.00000 -0.01084 -0.01079 -1.00608 D25 -3.00846 -0.00013 0.00000 -0.01006 -0.01007 -3.01853 D26 3.02181 -0.00050 0.00000 -0.04206 -0.04200 2.97981 D27 0.86449 -0.00099 0.00000 -0.04765 -0.04756 0.81693 D28 -1.14868 -0.00077 0.00000 -0.04687 -0.04684 -1.19552 D29 2.89394 0.00053 0.00000 0.03940 0.03955 2.93349 D30 -0.05301 -0.00035 0.00000 0.01476 0.01482 -0.03819 D31 -0.60595 -0.00044 0.00000 0.00576 0.00581 -0.60014 D32 2.73027 -0.00132 0.00000 -0.01888 -0.01892 2.71136 D33 2.75989 -0.00136 0.00000 -0.02686 -0.02678 2.73311 D34 0.58545 -0.00116 0.00000 -0.01488 -0.01487 0.57059 D35 -1.51448 -0.00025 0.00000 -0.02296 -0.02296 -1.53743 D36 -0.72572 -0.00208 0.00000 -0.05718 -0.05703 -0.78275 D37 -2.90015 -0.00188 0.00000 -0.04519 -0.04512 -2.94527 D38 1.28310 -0.00097 0.00000 -0.05327 -0.05321 1.22989 D39 -1.63772 -0.00243 0.00000 -0.10129 -0.10125 -1.73896 D40 1.90539 -0.00088 0.00000 -0.03596 -0.03599 1.86940 D41 0.17170 -0.00133 0.00000 -0.10170 -0.10158 0.07012 D42 -2.56838 0.00021 0.00000 -0.03636 -0.03632 -2.60470 D43 2.76098 -0.00188 0.00000 -0.08058 -0.08055 2.68044 D44 0.02090 -0.00034 0.00000 -0.01525 -0.01529 0.00561 D45 1.21069 0.00058 0.00000 0.00431 0.00429 1.21498 D46 -1.93901 0.00058 0.00000 0.00336 0.00338 -1.93563 D47 -0.46032 -0.00091 0.00000 -0.00200 -0.00190 -0.46222 D48 2.67317 -0.00091 0.00000 -0.00295 -0.00280 2.67036 D49 -3.09678 -0.00006 0.00000 -0.01463 -0.01461 -3.11139 D50 0.03671 -0.00006 0.00000 -0.01558 -0.01552 0.02119 D51 3.01933 0.00105 0.00000 0.07234 0.07238 3.09171 D52 -0.07195 0.00064 0.00000 0.04127 0.04130 -0.03065 D53 0.25305 0.00242 0.00000 0.13313 0.13306 0.38611 D54 -2.83823 0.00200 0.00000 0.10206 0.10198 -2.73626 D55 0.01150 -0.00150 0.00000 -0.00194 -0.00184 0.00966 D56 2.18130 -0.00099 0.00000 -0.00510 -0.00499 2.17631 D57 -2.08320 -0.00130 0.00000 0.00381 0.00387 -2.07933 D58 -2.17035 -0.00028 0.00000 0.01772 0.01780 -2.15255 D59 -0.00055 0.00022 0.00000 0.01456 0.01465 0.01410 D60 2.01813 -0.00009 0.00000 0.02346 0.02351 2.04164 D61 -0.08156 0.00037 0.00000 0.04110 0.04118 -0.04038 D62 3.05361 0.00037 0.00000 0.04036 0.04047 3.09408 D63 0.09474 -0.00060 0.00000 -0.05085 -0.05087 0.04386 D64 -3.00718 -0.00094 0.00000 -0.07535 -0.07539 -3.08257 Item Value Threshold Converged? Maximum Force 0.018538 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.222329 0.001800 NO RMS Displacement 0.036657 0.001200 NO Predicted change in Energy=-1.992137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310212 0.929523 -0.477206 2 6 0 1.293629 1.424756 0.339895 3 6 0 1.535688 -1.262460 0.084676 4 6 0 2.434531 -0.454398 -0.610259 5 1 0 2.885890 1.603517 -1.127868 6 1 0 3.111257 -0.883488 -1.363193 7 6 0 -0.268086 0.782517 -0.991302 8 1 0 0.029221 1.546839 -1.714286 9 6 0 -0.141537 -0.612907 -1.160053 10 1 0 0.324837 -1.122635 -2.005761 11 1 0 1.463257 -2.339920 -0.134604 12 1 0 1.066551 2.503598 0.344179 13 6 0 1.040285 -0.834083 1.423868 14 1 0 0.055568 -1.329429 1.647136 15 6 0 0.911014 0.675159 1.570614 16 1 0 -0.135041 0.942553 1.882426 17 6 0 -1.459321 1.004252 -0.123694 18 6 0 -1.254298 -1.248074 -0.406448 19 8 0 -2.033563 1.989466 0.311304 20 8 0 -1.643654 -2.393940 -0.247939 21 8 0 -2.007564 -0.243194 0.235035 22 1 0 1.770287 -1.219802 2.188888 23 1 0 1.585463 1.026591 2.401120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395118 0.000000 3 C 2.391734 2.710141 0.000000 4 C 1.395849 2.394927 1.394209 0.000000 5 H 1.099560 2.172919 3.392217 2.169483 0.000000 6 H 2.171095 3.395921 2.173100 1.099539 2.508259 7 C 2.633158 2.150234 2.931426 2.996546 3.261940 8 H 2.667277 2.415221 3.660310 3.318033 2.916788 9 C 2.975978 2.908886 2.187316 2.638850 3.752184 10 H 3.238757 3.595812 2.419843 2.616252 3.842082 11 H 3.394697 3.798251 1.101930 2.173664 4.308266 12 H 2.167736 1.102489 3.804027 3.395889 2.507401 13 C 2.887405 2.518241 1.490761 2.495147 3.982400 14 H 3.833942 3.290473 2.153258 3.394257 4.930876 15 C 2.493196 1.490959 2.520436 2.890193 3.470416 16 H 3.398132 2.157086 3.299291 3.842871 4.315642 17 C 3.786810 2.823202 3.761845 4.186465 4.499815 18 C 4.177639 3.767357 2.832919 3.778746 5.078698 19 O 4.540221 3.374895 4.833832 5.175482 5.140154 20 O 5.170205 4.853413 3.391031 4.530419 6.104973 21 O 4.530534 3.700125 3.690006 4.526736 5.404973 22 H 3.466868 3.261850 2.117679 2.976960 4.496284 23 H 2.969755 2.119516 3.257015 3.461596 3.804958 6 7 8 9 10 6 H 0.000000 7 C 3.786005 0.000000 8 H 3.940647 1.093291 0.000000 9 C 3.270344 1.411276 2.236254 0.000000 10 H 2.869534 2.238368 2.701562 1.092040 0.000000 11 H 2.519233 3.671661 4.433819 2.570892 2.505795 12 H 4.309094 2.554776 2.495740 3.665350 4.384281 13 C 3.472619 3.187205 4.066823 2.849960 3.515322 14 H 4.312561 3.395058 4.424112 2.903887 3.668641 15 C 3.984680 2.822271 3.511118 3.197424 4.045507 16 H 4.940336 2.881254 3.650819 3.417042 4.426566 17 C 5.098049 1.490286 2.245026 2.329334 3.353960 18 C 4.484011 2.331945 3.342065 1.486470 2.251045 19 O 6.125927 2.504080 2.924724 3.537936 4.540486 20 O 5.112185 3.540432 4.525309 2.502076 2.929353 21 O 5.400615 2.362577 3.339545 2.359028 3.351817 22 H 3.811639 4.275260 5.091206 3.903690 4.437775 23 H 4.488485 3.873466 4.430475 4.283974 5.062504 11 12 13 14 15 11 H 0.000000 12 H 4.883264 0.000000 13 C 2.208005 3.508067 0.000000 14 H 2.485413 4.172754 1.124670 0.000000 15 C 3.507626 2.207153 1.521860 2.180829 0.000000 16 H 4.171042 2.499378 2.179014 2.292072 1.123814 17 C 4.441291 2.974385 3.467341 3.297998 2.932143 18 C 2.941280 4.474910 2.964212 2.437124 3.506590 19 O 5.583024 3.142629 4.319579 4.142943 3.461762 20 O 3.109446 5.628649 3.525850 2.758957 4.387804 21 O 4.071791 4.123949 3.324433 2.725884 3.338448 22 H 2.597604 4.214487 1.125583 1.801604 2.170597 23 H 4.216423 2.584922 2.171255 2.908591 1.126111 16 17 18 19 20 16 H 0.000000 17 C 2.404587 0.000000 18 C 3.360137 2.279245 0.000000 19 O 2.677468 1.220501 3.406477 0.000000 20 O 4.236337 3.405455 1.220546 4.436105 0.000000 21 O 2.761563 1.409035 1.410210 2.234113 2.234145 22 H 2.898270 4.552451 3.985559 5.319210 4.355653 23 H 1.798956 3.955489 4.595735 4.288567 5.398587 21 22 23 21 O 0.000000 22 H 4.363881 0.000000 23 H 4.383391 2.263953 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 -2.311779 -0.656047 -0.687320 2 6 0 -1.380417 -1.346673 0.088537 3 6 0 -1.361038 1.362013 0.175185 4 6 0 -2.301392 0.739100 -0.644287 5 1 0 -2.920031 -1.183642 -1.436123 6 1 0 -2.903469 1.323253 -1.355099 7 6 0 0.288153 -0.697502 -1.102244 8 1 0 -0.048558 -1.332309 -1.926217 9 6 0 0.298874 0.713704 -1.093176 10 1 0 -0.082600 1.368633 -1.879368 11 1 0 -1.179802 2.446262 0.098983 12 1 0 -1.254893 -2.434453 -0.039753 13 6 0 -0.963636 0.722576 1.461870 14 1 0 0.052700 1.087641 1.775993 15 6 0 -0.981305 -0.798502 1.416384 16 1 0 0.021531 -1.203575 1.721658 17 6 0 1.416563 -1.141467 -0.235909 18 6 0 1.433538 1.137711 -0.231580 19 8 0 1.878248 -2.224743 0.084999 20 8 0 1.920711 2.211159 0.084814 21 8 0 2.062912 -0.008364 0.296715 22 1 0 -1.685813 1.078394 2.248503 23 1 0 -1.719402 -1.184098 2.174444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201382 0.8790260 0.6745406 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 470.4527551300 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.017475 0.000750 -0.010823 Ang= 2.36 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) = -0.502543047465E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.000424984 0.000121304 -0.001129259 2 6 0.000514692 0.000478617 0.001457937 3 6 -0.000758140 0.000770648 0.000403500 4 6 -0.000422636 -0.000636745 0.000041661 5 1 0.000262140 0.000108544 0.000234006 6 1 -0.000024417 0.000016518 0.000024454 7 6 -0.000746817 -0.000685326 -0.000163521 8 1 0.000544331 -0.000336755 0.000072247 9 6 0.001803846 0.000335413 0.001558897 10 1 -0.001131518 0.000259171 -0.000678498 11 1 0.000294745 -0.000049330 0.000158707 12 1 -0.000992409 -0.000161440 -0.000132305 13 6 -0.000439729 -0.000798435 -0.001264899 14 1 0.000207417 0.000341499 -0.000054486 15 6 0.000055948 0.000035043 -0.000296665 16 1 -0.000050416 0.000120614 -0.000082782 17 6 0.000061700 0.000032454 -0.000150101 18 6 -0.000084989 0.000218521 -0.000549673 19 8 0.000143654 -0.000067428 0.000261659 20 8 0.000543162 -0.000058605 0.000708081 21 8 -0.000446410 0.000158090 -0.000595346 22 1 0.000101559 -0.000061597 0.000263001 23 1 0.000139304 -0.000140775 -0.000086617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803846 RMS 0.000552425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986451 RMS 0.000323921 Search for a saddle point. Step number 28 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 20 21 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26531 0.00204 0.00229 0.00714 0.00890 Eigenvalues --- 0.01091 0.01295 0.01860 0.02194 0.02436 Eigenvalues --- 0.02692 0.02845 0.02944 0.03574 0.03782 Eigenvalues --- 0.03885 0.04113 0.04279 0.04931 0.05048 Eigenvalues --- 0.05407 0.06966 0.07359 0.08259 0.08589 Eigenvalues --- 0.08869 0.09130 0.09975 0.10105 0.10372 Eigenvalues --- 0.10826 0.13106 0.14692 0.16364 0.16819 Eigenvalues --- 0.18648 0.19864 0.20655 0.25019 0.28272 Eigenvalues --- 0.28850 0.30446 0.31395 0.31448 0.32380 Eigenvalues --- 0.32473 0.32716 0.35378 0.36118 0.36657 Eigenvalues --- 0.37024 0.39529 0.40843 0.42026 0.42167 Eigenvalues --- 0.45865 0.46875 0.50070 0.60880 0.69123 Eigenvalues --- 0.76610 1.19008 1.20268 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D24 1 -0.58239 -0.22806 0.21944 -0.17496 -0.16652 D34 D4 D35 A7 D40 1 0.16256 0.15204 0.14932 0.14922 0.14839 RFO step: Lambda0=9.078132378D-06 Lambda=-9.66696859D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04148097 RMS(Int)= 0.00198276 Iteration 2 RMS(Cart)= 0.00245572 RMS(Int)= 0.00052469 Iteration 3 RMS(Cart)= 0.00000902 RMS(Int)= 0.00052463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63639 0.00078 0.00000 -0.00328 -0.00303 2.63336 R2 2.63777 0.00034 0.00000 0.00785 0.00796 2.64574 R3 2.07787 0.00007 0.00000 -0.00095 -0.00095 2.07691 R4 4.06335 -0.00074 0.00000 0.13513 0.13513 4.19848 R5 2.08340 0.00005 0.00000 -0.00156 -0.00156 2.08184 R6 2.81750 -0.00053 0.00000 -0.00929 -0.00900 2.80850 R7 2.63467 -0.00020 0.00000 -0.00047 -0.00061 2.63407 R8 2.08235 0.00000 0.00000 0.00170 0.00170 2.08405 R9 2.81713 -0.00094 0.00000 -0.02515 -0.02554 2.79159 R10 2.07783 -0.00004 0.00000 -0.00058 -0.00058 2.07725 R11 2.06602 -0.00014 0.00000 -0.00293 -0.00293 2.06309 R12 2.66692 -0.00078 0.00000 -0.01907 -0.01863 2.64830 R13 2.81623 -0.00014 0.00000 -0.00761 -0.00758 2.80865 R14 2.06366 -0.00008 0.00000 0.00248 0.00248 2.06613 R15 2.80902 -0.00027 0.00000 0.00896 0.00919 2.81821 R16 2.12532 -0.00034 0.00000 -0.00404 -0.00404 2.12128 R17 2.87590 0.00003 0.00000 0.00735 0.00723 2.88313 R18 2.12704 0.00027 0.00000 0.01112 0.01112 2.13817 R19 2.12370 0.00005 0.00000 0.00016 0.00016 2.12386 R20 2.12804 -0.00002 0.00000 -0.00059 -0.00059 2.12745 R21 2.30641 -0.00003 0.00000 -0.00012 -0.00012 2.30629 R22 2.66269 -0.00013 0.00000 0.00375 0.00333 2.66602 R23 2.30650 -0.00003 0.00000 -0.00001 -0.00001 2.30649 R24 2.66491 0.00004 0.00000 -0.00200 -0.00231 2.66260 A1 2.06311 -0.00057 0.00000 -0.00823 -0.00780 2.05531 A2 2.10655 0.00029 0.00000 0.00759 0.00723 2.11378 A3 2.09982 0.00027 0.00000 0.00487 0.00446 2.10428 A4 1.63145 -0.00011 0.00000 -0.02952 -0.02912 1.60233 A5 2.09407 0.00009 0.00000 0.02892 0.02676 2.12083 A6 2.08516 0.00027 0.00000 0.01521 0.01379 2.09895 A7 1.71640 0.00050 0.00000 -0.04140 -0.04112 1.67528 A8 1.74618 -0.00099 0.00000 -0.03415 -0.03397 1.71221 A9 2.02185 -0.00010 0.00000 0.00109 -0.00169 2.02016 A10 2.10587 -0.00020 0.00000 -0.00788 -0.00771 2.09816 A11 2.08916 0.00036 0.00000 0.00404 0.00359 2.09276 A12 2.02405 -0.00018 0.00000 -0.00152 -0.00140 2.02265 A13 2.05975 0.00005 0.00000 0.00680 0.00693 2.06668 A14 2.10250 -0.00002 0.00000 -0.00701 -0.00709 2.09540 A15 2.10822 -0.00005 0.00000 -0.00053 -0.00060 2.10762 A16 1.57388 0.00042 0.00000 -0.05723 -0.05711 1.51677 A17 1.87992 -0.00090 0.00000 -0.01436 -0.01427 1.86565 A18 1.74741 0.00006 0.00000 0.00775 0.00800 1.75540 A19 2.19912 -0.00007 0.00000 0.01609 0.01456 2.21368 A20 2.09248 0.00005 0.00000 0.00728 0.00652 2.09900 A21 1.86336 0.00022 0.00000 0.01339 0.01291 1.87626 A22 2.20486 -0.00005 0.00000 -0.01164 -0.01303 2.19183 A23 1.86999 0.00002 0.00000 -0.00526 -0.00626 1.86374 A24 2.10932 -0.00009 0.00000 -0.01973 -0.02087 2.08845 A25 1.92062 0.00006 0.00000 0.02080 0.02097 1.94159 A26 1.98212 0.00001 0.00000 0.00322 0.00318 1.98530 A27 1.87189 0.00012 0.00000 0.00140 0.00137 1.87326 A28 1.92119 -0.00013 0.00000 -0.00889 -0.00902 1.91218 A29 1.85667 0.00002 0.00000 -0.01029 -0.01048 1.84619 A30 1.97926 -0.00002 0.00000 0.00039 0.00104 1.98030 A31 1.92652 -0.00008 0.00000 -0.00391 -0.00428 1.92225 A32 1.87358 0.00000 0.00000 0.00159 0.00159 1.87516 A33 1.91961 -0.00016 0.00000 -0.00137 -0.00139 1.91822 A34 1.90681 0.00020 0.00000 -0.00295 -0.00333 1.90349 A35 1.85313 0.00008 0.00000 0.00677 0.00686 1.85999 A36 2.35136 0.00014 0.00000 0.00763 0.00806 2.35942 A37 1.90446 -0.00013 0.00000 -0.00531 -0.00625 1.89821 A38 2.02733 -0.00001 0.00000 -0.00223 -0.00179 2.02554 A39 2.35434 -0.00001 0.00000 -0.00219 -0.00235 2.35199 A40 1.90286 0.00000 0.00000 0.00080 -0.00031 1.90255 A41 2.02584 0.00001 0.00000 0.00228 0.00210 2.02795 A42 1.88306 -0.00010 0.00000 0.00113 -0.00073 1.88233 A43 3.85401 0.00013 0.00000 0.00461 0.00455 3.85856 A44 2.10802 -0.00001 0.00000 -0.00604 -0.00615 2.10188 D1 -1.19955 0.00091 0.00000 0.02298 0.02301 -1.17654 D2 -2.97461 0.00038 0.00000 0.08387 0.08505 -2.88956 D3 0.60857 -0.00025 0.00000 -0.03140 -0.03163 0.57693 D4 1.76549 0.00088 0.00000 0.05046 0.05028 1.81577 D5 -0.00957 0.00034 0.00000 0.11135 0.11232 0.10275 D6 -2.70958 -0.00029 0.00000 -0.00392 -0.00436 -2.71394 D7 -0.00233 0.00019 0.00000 0.01117 0.01114 0.00881 D8 2.96993 0.00007 0.00000 0.00627 0.00613 2.97606 D9 -2.96807 0.00023 0.00000 -0.01649 -0.01628 -2.98435 D10 0.00419 0.00011 0.00000 -0.02138 -0.02129 -0.01710 D11 -1.22589 0.00015 0.00000 0.02650 0.02630 -1.19959 D12 1.01114 0.00002 0.00000 0.01684 0.01744 1.02858 D13 2.95507 0.00001 0.00000 0.03017 0.03027 2.98534 D14 0.88580 0.00030 0.00000 0.04338 0.04301 0.92881 D15 3.12283 0.00017 0.00000 0.03372 0.03415 -3.12620 D16 -1.21643 0.00015 0.00000 0.04705 0.04698 -1.16945 D17 2.94977 0.00007 0.00000 0.02399 0.02346 2.97323 D18 -1.09639 -0.00006 0.00000 0.01433 0.01460 -1.08179 D19 0.84754 -0.00007 0.00000 0.02766 0.02743 0.87497 D20 -0.58568 0.00000 0.00000 0.03011 0.03027 -0.55541 D21 -2.74857 0.00029 0.00000 0.03463 0.03463 -2.71394 D22 1.52217 0.00024 0.00000 0.02774 0.02784 1.55001 D23 1.15680 -0.00065 0.00000 -0.02119 -0.02119 1.13561 D24 -1.00608 -0.00036 0.00000 -0.01666 -0.01684 -1.02292 D25 -3.01853 -0.00041 0.00000 -0.02355 -0.02363 -3.04216 D26 2.97981 -0.00064 0.00000 -0.08723 -0.08671 2.89311 D27 0.81693 -0.00035 0.00000 -0.08270 -0.08235 0.73458 D28 -1.19552 -0.00040 0.00000 -0.08959 -0.08914 -1.28466 D29 2.93349 0.00003 0.00000 0.02327 0.02315 2.95664 D30 -0.03819 0.00014 0.00000 0.02884 0.02885 -0.00934 D31 -0.60014 -0.00008 0.00000 0.00727 0.00706 -0.59308 D32 2.71136 0.00003 0.00000 0.01284 0.01276 2.72412 D33 2.73311 -0.00010 0.00000 0.00183 0.00197 2.73508 D34 0.57059 0.00002 0.00000 -0.00488 -0.00491 0.56568 D35 -1.53743 0.00003 0.00000 0.00116 0.00124 -1.53620 D36 -0.78275 -0.00021 0.00000 -0.01492 -0.01489 -0.79764 D37 -2.94527 -0.00009 0.00000 -0.02163 -0.02177 -2.96704 D38 1.22989 -0.00009 0.00000 -0.01559 -0.01563 1.21427 D39 -1.73896 -0.00042 0.00000 -0.08557 -0.08541 -1.82437 D40 1.86940 -0.00014 0.00000 0.00010 0.00010 1.86950 D41 0.07012 -0.00064 0.00000 -0.16571 -0.16606 -0.09594 D42 -2.60470 -0.00036 0.00000 -0.08004 -0.08055 -2.68525 D43 2.68044 -0.00022 0.00000 -0.09409 -0.09389 2.58655 D44 0.00561 0.00006 0.00000 -0.00842 -0.00838 -0.00276 D45 1.21498 0.00044 0.00000 -0.05818 -0.05827 1.15670 D46 -1.93563 0.00064 0.00000 -0.04367 -0.04375 -1.97938 D47 -0.46222 -0.00010 0.00000 0.00287 0.00275 -0.45947 D48 2.67036 0.00010 0.00000 0.01738 0.01727 2.68764 D49 -3.11139 -0.00044 0.00000 -0.06654 -0.06651 3.10528 D50 0.02119 -0.00024 0.00000 -0.05203 -0.05199 -0.03080 D51 3.09171 0.00041 0.00000 0.12848 0.12860 -3.06287 D52 -0.03065 0.00014 0.00000 0.06610 0.06621 0.03556 D53 0.38611 0.00066 0.00000 0.20619 0.20585 0.59196 D54 -2.73626 0.00040 0.00000 0.14380 0.14346 -2.59280 D55 0.00966 0.00007 0.00000 -0.01589 -0.01559 -0.00593 D56 2.17631 -0.00017 0.00000 -0.02179 -0.02151 2.15480 D57 -2.07933 -0.00005 0.00000 -0.01610 -0.01595 -2.09528 D58 -2.15255 0.00009 0.00000 -0.03873 -0.03855 -2.19110 D59 0.01410 -0.00016 0.00000 -0.04464 -0.04447 -0.03037 D60 2.04164 -0.00004 0.00000 -0.03895 -0.03891 2.00273 D61 -0.04038 0.00034 0.00000 0.09346 0.09332 0.05294 D62 3.09408 0.00049 0.00000 0.10501 0.10478 -3.08433 D63 0.04386 -0.00029 0.00000 -0.09856 -0.09866 -0.05480 D64 -3.08257 -0.00050 0.00000 -0.14770 -0.14798 3.05264 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.272558 0.001800 NO RMS Displacement 0.041562 0.001200 NO Predicted change in Energy=-6.197599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326664 0.948329 -0.468945 2 6 0 1.333058 1.442922 0.373675 3 6 0 1.511474 -1.245624 0.062321 4 6 0 2.419433 -0.440134 -0.623039 5 1 0 2.922459 1.621848 -1.100865 6 1 0 3.080002 -0.865876 -1.391613 7 6 0 -0.272036 0.760180 -1.002432 8 1 0 0.078216 1.526928 -1.696201 9 6 0 -0.127485 -0.626923 -1.140363 10 1 0 0.287011 -1.139768 -2.012487 11 1 0 1.440779 -2.321921 -0.167515 12 1 0 1.047326 2.506845 0.364603 13 6 0 1.026085 -0.837754 1.396598 14 1 0 0.038040 -1.315009 1.633394 15 6 0 0.919387 0.673580 1.576073 16 1 0 -0.129092 0.950827 1.870987 17 6 0 -1.473543 1.002986 -0.161934 18 6 0 -1.244634 -1.254324 -0.377199 19 8 0 -2.029463 1.991584 0.288727 20 8 0 -1.561126 -2.400953 -0.103707 21 8 0 -2.059731 -0.238925 0.161163 22 1 0 1.755382 -1.245323 2.159642 23 1 0 1.586420 0.990945 2.425645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393515 0.000000 3 C 2.400043 2.712389 0.000000 4 C 1.400064 2.391558 1.393887 0.000000 5 H 1.099055 2.175426 3.400923 2.175574 0.000000 6 H 2.170293 3.390959 2.172191 1.099234 2.509606 7 C 2.659558 2.221742 2.887534 2.971312 3.310130 8 H 2.626109 2.421998 3.582412 3.240726 2.907431 9 C 2.992501 2.951230 2.124952 2.605629 3.789550 10 H 3.301947 3.668552 2.411502 2.639560 3.924687 11 H 3.401497 3.805067 1.102831 2.169421 4.315070 12 H 2.181852 1.101661 3.793129 3.397469 2.539082 13 C 2.891686 2.518350 1.477247 2.485650 3.985373 14 H 3.844519 3.296990 2.155016 3.395280 4.941778 15 C 2.497602 1.486194 2.515026 2.885583 3.475271 16 H 3.392053 2.149879 3.284376 3.827521 4.312091 17 C 3.812979 2.890922 3.743910 4.177376 4.537555 18 C 4.196935 3.805712 2.790947 3.761480 5.114756 19 O 4.542938 3.408048 4.803021 5.151431 5.156471 20 O 5.144511 4.835242 3.286825 4.467590 6.105717 21 O 4.587708 3.792728 3.711700 4.551743 5.466023 22 H 3.471015 3.254950 2.111457 2.971971 4.495959 23 H 2.988048 2.116378 3.254714 3.469348 3.823521 6 7 8 9 10 6 H 0.000000 7 C 3.745889 0.000000 8 H 3.850845 1.091739 0.000000 9 C 3.226174 1.401419 2.233908 0.000000 10 H 2.874248 2.223184 2.693492 1.093351 0.000000 11 H 2.511083 3.623557 4.359713 2.505773 2.476406 12 H 4.311764 2.580764 2.479178 3.669551 4.418871 13 C 3.463162 3.161306 4.006942 2.794878 3.501329 14 H 4.313459 3.368996 4.377719 2.862619 3.658572 15 C 3.980621 2.841774 3.484760 3.188459 4.070122 16 H 4.923744 2.883282 3.619351 3.399636 4.430023 17 C 5.073414 1.486274 2.244202 2.329335 3.333990 18 C 4.458970 2.322733 3.350383 1.491333 2.243486 19 O 6.090587 2.504396 2.932261 3.537853 4.524048 20 O 5.055219 3.530187 4.544417 2.505427 2.941027 21 O 5.405649 2.355423 3.337492 2.361798 3.323172 22 H 3.809202 4.258072 5.036446 3.849369 4.424242 23 H 4.500004 3.906255 4.421716 4.274504 5.091701 11 12 13 14 15 11 H 0.000000 12 H 4.873903 0.000000 13 C 2.195717 3.500257 0.000000 14 H 2.494960 4.151512 1.122532 0.000000 15 C 3.504993 2.201111 1.525688 2.175900 0.000000 16 H 4.163035 2.464618 2.181398 2.284381 1.123898 17 C 4.421347 2.982216 3.473541 3.298664 2.975784 18 C 2.897442 4.466514 2.911366 2.385670 3.495007 19 O 5.554913 3.120558 4.309165 4.125076 3.477084 20 O 3.003622 5.577617 3.374636 2.598870 4.292710 21 O 4.086621 4.151439 3.377448 2.779580 3.421955 22 H 2.583351 4.219274 1.131469 1.797514 2.172931 23 H 4.209605 2.614664 2.171877 2.888350 1.125800 16 17 18 19 20 16 H 0.000000 17 C 2.437835 0.000000 18 C 3.340878 2.279076 0.000000 19 O 2.682934 1.220438 3.405192 0.000000 20 O 4.145427 3.405563 1.220541 4.434831 0.000000 21 O 2.840137 1.410798 1.408990 2.234359 2.234531 22 H 2.908202 4.568431 3.928834 5.320051 4.178212 23 H 1.803395 4.007379 4.572968 4.317674 5.273484 21 22 23 21 O 0.000000 22 H 4.422877 0.000000 23 H 4.464849 2.258362 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 -2.331359 -0.689399 -0.651363 2 6 0 -1.420271 -1.357902 0.164055 3 6 0 -1.331286 1.352617 0.116901 4 6 0 -2.286272 0.709827 -0.669066 5 1 0 -2.965197 -1.237220 -1.362745 6 1 0 -2.875257 1.270351 -1.408812 7 6 0 0.291026 -0.706344 -1.094148 8 1 0 -0.105156 -1.364616 -1.869784 9 6 0 0.283886 0.695053 -1.097287 10 1 0 -0.048290 1.327713 -1.924824 11 1 0 -1.150480 2.433918 -0.002827 12 1 0 -1.236692 -2.438857 0.056860 13 6 0 -0.935305 0.772443 1.416461 14 1 0 0.084388 1.125497 1.725745 15 6 0 -0.979117 -0.752298 1.447565 16 1 0 0.026970 -1.158109 1.741254 17 6 0 1.432920 -1.145624 -0.250276 18 6 0 1.427264 1.133441 -0.246066 19 8 0 1.875841 -2.222763 0.114501 20 8 0 1.841099 2.211803 0.148394 21 8 0 2.122311 -0.004102 0.210179 22 1 0 -1.649689 1.174088 2.196564 23 1 0 -1.703505 -1.083149 2.243320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241607 0.8821493 0.6755992 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 470.8108636407 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009190 -0.002029 -0.001199 Ang= 1.09 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) = -0.493808660600E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -0.002544556 -0.000371699 0.004275499 2 6 -0.000175907 -0.000968275 -0.003808572 3 6 0.003697869 -0.003577640 -0.007017961 4 6 0.002212641 0.002300938 -0.000697738 5 1 -0.000815749 -0.000127800 -0.000557733 6 1 0.000289983 -0.000275869 0.000006699 7 6 -0.000101596 0.008829850 0.000037107 8 1 -0.000184024 -0.000284993 -0.000713257 9 6 -0.004357516 -0.004686833 -0.004645979 10 1 0.001372839 -0.000562813 0.000077586 11 1 0.000651020 -0.000828897 0.000324421 12 1 0.002273299 0.000527678 0.000123386 13 6 0.000550240 0.004098604 0.012662002 14 1 -0.000665787 -0.001076727 -0.000340715 15 6 0.000243971 -0.002428035 0.000128749 16 1 0.000021239 0.000155557 0.000290380 17 6 0.000439546 -0.000641823 -0.000184816 18 6 -0.000648762 -0.000584880 0.002371475 19 8 -0.000247413 0.000053420 -0.000658124 20 8 -0.001363517 0.000035245 -0.002036254 21 8 0.000931591 -0.000776723 0.001769184 22 1 -0.001437826 0.001028826 -0.001590095 23 1 -0.000141582 0.000162892 0.000184756 ------------------------------------------------------------------- Cartesian Forces: Max 0.012662002 RMS 0.002656797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009254594 RMS 0.002012531 Search for a saddle point. Step number 29 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 12 20 21 22 23 24 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27155 0.00088 0.00353 0.00741 0.01025 Eigenvalues --- 0.01103 0.01294 0.01845 0.02191 0.02366 Eigenvalues --- 0.02684 0.02717 0.02918 0.03542 0.03793 Eigenvalues --- 0.03994 0.04121 0.04253 0.04953 0.05057 Eigenvalues --- 0.05375 0.07007 0.07327 0.08315 0.08587 Eigenvalues --- 0.08875 0.09079 0.09996 0.10161 0.10389 Eigenvalues --- 0.10852 0.12982 0.14610 0.16262 0.16804 Eigenvalues --- 0.18896 0.19893 0.21006 0.25140 0.28252 Eigenvalues --- 0.28935 0.30454 0.31410 0.31447 0.32377 Eigenvalues --- 0.32489 0.32722 0.35529 0.36116 0.36663 Eigenvalues --- 0.37020 0.39471 0.40951 0.41995 0.42248 Eigenvalues --- 0.45970 0.46813 0.50090 0.61160 0.69339 Eigenvalues --- 0.76589 1.19009 1.20274 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D34 1 -0.59823 -0.22336 0.21733 -0.16745 0.16651 D24 A7 D35 D31 D4 1 -0.16081 0.15708 0.15335 -0.14769 0.14443 RFO step: Lambda0=3.878167685D-04 Lambda=-2.27414413D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02531126 RMS(Int)= 0.00062993 Iteration 2 RMS(Cart)= 0.00081017 RMS(Int)= 0.00019940 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00019940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 -0.00288 0.00000 0.00218 0.00227 2.63563 R2 2.64574 -0.00047 0.00000 -0.00621 -0.00616 2.63957 R3 2.07691 -0.00020 0.00000 0.00070 0.00070 2.07762 R4 4.19848 0.00505 0.00000 -0.08599 -0.08599 4.11250 R5 2.08184 -0.00008 0.00000 0.00107 0.00107 2.08291 R6 2.80850 0.00262 0.00000 0.00525 0.00537 2.81387 R7 2.63407 0.00111 0.00000 0.00114 0.00109 2.63515 R8 2.08405 0.00070 0.00000 -0.00062 -0.00062 2.08343 R9 2.79159 0.00925 0.00000 0.02632 0.02616 2.81775 R10 2.07725 0.00028 0.00000 0.00050 0.00050 2.07775 R11 2.06309 0.00019 0.00000 0.00114 0.00114 2.06423 R12 2.64830 0.00581 0.00000 0.01712 0.01723 2.66553 R13 2.80865 -0.00011 0.00000 0.00255 0.00256 2.81121 R14 2.06613 0.00072 0.00000 -0.00106 -0.00106 2.06507 R15 2.81821 0.00151 0.00000 -0.00514 -0.00508 2.81313 R16 2.12128 0.00097 0.00000 0.00264 0.00264 2.12392 R17 2.88313 -0.00122 0.00000 -0.00711 -0.00715 2.87598 R18 2.13817 -0.00237 0.00000 -0.01051 -0.01051 2.12766 R19 2.12386 0.00009 0.00000 0.00028 0.00028 2.12414 R20 2.12745 0.00010 0.00000 0.00088 0.00088 2.12833 R21 2.30629 -0.00009 0.00000 0.00025 0.00025 2.30654 R22 2.66602 0.00090 0.00000 -0.00165 -0.00176 2.66427 R23 2.30649 -0.00014 0.00000 0.00001 0.00001 2.30649 R24 2.66260 -0.00048 0.00000 0.00068 0.00061 2.66321 A1 2.05531 0.00320 0.00000 0.00614 0.00630 2.06161 A2 2.11378 -0.00185 0.00000 -0.00517 -0.00529 2.10849 A3 2.10428 -0.00118 0.00000 -0.00314 -0.00330 2.10098 A4 1.60233 0.00195 0.00000 0.01393 0.01409 1.61642 A5 2.12083 0.00000 0.00000 -0.01661 -0.01726 2.10357 A6 2.09895 -0.00168 0.00000 -0.00810 -0.00863 2.09032 A7 1.67528 -0.00458 0.00000 0.02192 0.02191 1.69720 A8 1.71221 0.00514 0.00000 0.02690 0.02694 1.73915 A9 2.02016 0.00088 0.00000 0.00497 0.00386 2.02403 A10 2.09816 0.00085 0.00000 0.00309 0.00315 2.10131 A11 2.09276 -0.00185 0.00000 -0.00338 -0.00355 2.08921 A12 2.02265 0.00086 0.00000 -0.00178 -0.00172 2.02093 A13 2.06668 -0.00036 0.00000 -0.00489 -0.00484 2.06184 A14 2.09540 0.00040 0.00000 0.00616 0.00612 2.10152 A15 2.10762 0.00015 0.00000 -0.00047 -0.00051 2.10711 A16 1.51677 -0.00207 0.00000 0.04205 0.04214 1.55891 A17 1.86565 0.00649 0.00000 0.00820 0.00817 1.87383 A18 1.75540 -0.00227 0.00000 -0.01372 -0.01361 1.74179 A19 2.21368 -0.00034 0.00000 -0.01512 -0.01567 2.19801 A20 2.09900 0.00102 0.00000 0.00549 0.00529 2.10429 A21 1.87626 -0.00161 0.00000 -0.00876 -0.00895 1.86731 A22 2.19183 -0.00014 0.00000 0.00452 0.00427 2.19610 A23 1.86374 -0.00011 0.00000 0.00346 0.00322 1.86696 A24 2.08845 0.00045 0.00000 0.01028 0.01016 2.09861 A25 1.94159 -0.00004 0.00000 -0.01673 -0.01665 1.92494 A26 1.98530 -0.00095 0.00000 -0.00376 -0.00378 1.98151 A27 1.87326 0.00042 0.00000 -0.00095 -0.00096 1.87230 A28 1.91218 0.00126 0.00000 0.00818 0.00808 1.92026 A29 1.84619 -0.00033 0.00000 0.00918 0.00908 1.85528 A30 1.98030 0.00164 0.00000 0.00094 0.00120 1.98150 A31 1.92225 -0.00081 0.00000 0.00171 0.00155 1.92380 A32 1.87516 -0.00008 0.00000 -0.00186 -0.00186 1.87330 A33 1.91822 0.00134 0.00000 0.00264 0.00263 1.92085 A34 1.90349 -0.00228 0.00000 0.00098 0.00082 1.90431 A35 1.85999 0.00003 0.00000 -0.00492 -0.00489 1.85510 A36 2.35942 -0.00074 0.00000 -0.00517 -0.00502 2.35441 A37 1.89821 0.00113 0.00000 0.00572 0.00541 1.90361 A38 2.02554 -0.00039 0.00000 -0.00053 -0.00038 2.02516 A39 2.35199 0.00013 0.00000 0.00142 0.00134 2.35333 A40 1.90255 -0.00013 0.00000 0.00115 0.00072 1.90326 A41 2.02795 0.00003 0.00000 -0.00128 -0.00136 2.02658 A42 1.88233 0.00081 0.00000 0.00189 0.00130 1.88363 A43 3.85856 -0.00052 0.00000 -0.00471 -0.00475 3.85381 A44 2.10188 -0.00075 0.00000 0.00372 0.00367 2.10555 D1 -1.17654 -0.00626 0.00000 -0.01834 -0.01831 -1.19485 D2 -2.88956 -0.00208 0.00000 -0.05088 -0.05039 -2.93994 D3 0.57693 0.00067 0.00000 0.02025 0.02015 0.59708 D4 1.81577 -0.00506 0.00000 -0.03492 -0.03497 1.78079 D5 0.10275 -0.00088 0.00000 -0.06747 -0.06705 0.03570 D6 -2.71394 0.00187 0.00000 0.00367 0.00348 -2.71046 D7 0.00881 -0.00077 0.00000 -0.00707 -0.00706 0.00174 D8 2.97606 0.00050 0.00000 -0.00205 -0.00208 2.97398 D9 -2.98435 -0.00191 0.00000 0.00961 0.00971 -2.97464 D10 -0.01710 -0.00063 0.00000 0.01463 0.01469 -0.00240 D11 -1.19959 -0.00003 0.00000 0.00578 0.00563 -1.19396 D12 1.02858 -0.00001 0.00000 0.00552 0.00588 1.03446 D13 2.98534 -0.00058 0.00000 -0.00694 -0.00681 2.97852 D14 0.92881 -0.00022 0.00000 -0.00676 -0.00706 0.92175 D15 -3.12620 -0.00020 0.00000 -0.00702 -0.00681 -3.13301 D16 -1.16945 -0.00077 0.00000 -0.01948 -0.01951 -1.18895 D17 2.97323 0.00069 0.00000 0.00817 0.00784 2.98107 D18 -1.08179 0.00071 0.00000 0.00791 0.00809 -1.07370 D19 0.87497 0.00014 0.00000 -0.00455 -0.00461 0.87036 D20 -0.55541 0.00030 0.00000 -0.01764 -0.01756 -0.57297 D21 -2.71394 -0.00203 0.00000 -0.02310 -0.02310 -2.73703 D22 1.55001 -0.00160 0.00000 -0.01711 -0.01707 1.53294 D23 1.13561 0.00535 0.00000 0.01331 0.01329 1.14890 D24 -1.02292 0.00302 0.00000 0.00785 0.00775 -1.01517 D25 -3.04216 0.00345 0.00000 0.01383 0.01378 -3.02838 D26 2.89311 0.00303 0.00000 0.05329 0.05354 2.94664 D27 0.73458 0.00069 0.00000 0.04782 0.04800 0.78258 D28 -1.28466 0.00113 0.00000 0.05381 0.05403 -1.23063 D29 2.95664 0.00114 0.00000 0.00140 0.00138 2.95802 D30 -0.00934 -0.00017 0.00000 -0.00434 -0.00430 -0.01365 D31 -0.59308 0.00095 0.00000 -0.00481 -0.00489 -0.59797 D32 2.72412 -0.00036 0.00000 -0.01055 -0.01057 2.71355 D33 2.73508 0.00021 0.00000 -0.00032 -0.00025 2.73484 D34 0.56568 -0.00071 0.00000 0.00500 0.00497 0.57065 D35 -1.53620 0.00004 0.00000 0.00127 0.00130 -1.53489 D36 -0.79764 0.00005 0.00000 -0.00514 -0.00510 -0.80274 D37 -2.96704 -0.00086 0.00000 0.00017 0.00012 -2.96692 D38 1.21427 -0.00011 0.00000 -0.00355 -0.00355 1.21071 D39 -1.82437 -0.00077 0.00000 0.02375 0.02385 -1.80052 D40 1.86950 -0.00126 0.00000 -0.01237 -0.01234 1.85716 D41 -0.09594 0.00159 0.00000 0.07943 0.07908 -0.01686 D42 -2.68525 0.00110 0.00000 0.04331 0.04289 -2.64237 D43 2.58655 -0.00030 0.00000 0.03939 0.03950 2.62604 D44 -0.00276 -0.00079 0.00000 0.00327 0.00330 0.00054 D45 1.15670 -0.00329 0.00000 0.03305 0.03302 1.18972 D46 -1.97938 -0.00416 0.00000 0.03046 0.03035 -1.94902 D47 -0.45947 0.00028 0.00000 -0.00950 -0.00970 -0.46917 D48 2.68764 -0.00060 0.00000 -0.01208 -0.01237 2.67527 D49 3.10528 0.00238 0.00000 0.03353 0.03361 3.13889 D50 -0.03080 0.00151 0.00000 0.03094 0.03094 0.00015 D51 -3.06287 -0.00114 0.00000 -0.07647 -0.07643 -3.13930 D52 0.03556 -0.00017 0.00000 -0.03663 -0.03661 -0.00105 D53 0.59196 -0.00139 0.00000 -0.10803 -0.10814 0.48382 D54 -2.59280 -0.00041 0.00000 -0.06819 -0.06832 -2.66112 D55 -0.00593 0.00004 0.00000 0.00751 0.00763 0.00170 D56 2.15480 0.00120 0.00000 0.01245 0.01256 2.16736 D57 -2.09528 0.00068 0.00000 0.00858 0.00864 -2.08665 D58 -2.19110 -0.00019 0.00000 0.02598 0.02608 -2.16503 D59 -0.03037 0.00096 0.00000 0.03093 0.03101 0.00064 D60 2.00273 0.00045 0.00000 0.02706 0.02709 2.02981 D61 0.05294 -0.00153 0.00000 -0.05363 -0.05375 -0.00081 D62 -3.08433 -0.00222 0.00000 -0.05564 -0.05583 -3.14016 D63 -0.05480 0.00109 0.00000 0.05594 0.05594 0.00114 D64 3.05264 0.00187 0.00000 0.08753 0.08745 3.14009 Item Value Threshold Converged? Maximum Force 0.009255 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.127360 0.001800 NO RMS Displacement 0.025347 0.001200 NO Predicted change in Energy=-1.044754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311551 0.941040 -0.470878 2 6 0 1.300934 1.429118 0.357169 3 6 0 1.533106 -1.257438 0.070649 4 6 0 2.431683 -0.442843 -0.617482 5 1 0 2.891858 1.620444 -1.111500 6 1 0 3.105812 -0.865667 -1.376212 7 6 0 -0.266690 0.773776 -1.002647 8 1 0 0.061533 1.526479 -1.723007 9 6 0 -0.139721 -0.623355 -1.149341 10 1 0 0.291048 -1.139551 -2.010831 11 1 0 1.478689 -2.336745 -0.147636 12 1 0 1.045874 2.501428 0.356798 13 6 0 1.038706 -0.841608 1.414526 14 1 0 0.055469 -1.337764 1.638787 15 6 0 0.909971 0.666349 1.574774 16 1 0 -0.138134 0.933407 1.880764 17 6 0 -1.460193 1.014398 -0.147845 18 6 0 -1.256346 -1.243727 -0.384911 19 8 0 -2.019486 2.006416 0.291335 20 8 0 -1.621162 -2.388683 -0.171103 21 8 0 -2.030824 -0.225318 0.206010 22 1 0 1.770649 -1.232266 2.175651 23 1 0 1.580299 1.006553 2.413459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394715 0.000000 3 C 2.394271 2.711749 0.000000 4 C 1.396803 2.394322 1.394464 0.000000 5 H 1.099428 2.173622 3.394980 2.170938 0.000000 6 H 2.171329 3.395325 2.172624 1.099500 2.509302 7 C 2.637818 2.176239 2.918401 2.984918 3.271868 8 H 2.640672 2.423371 3.623938 3.273840 2.897155 9 C 2.986031 2.925355 2.165361 2.632030 3.771808 10 H 3.283709 3.636668 2.426760 2.647478 3.897509 11 H 3.397355 3.803702 1.102503 2.171594 4.311082 12 H 2.172970 1.102227 3.801099 3.396825 2.517873 13 C 2.890107 2.518524 1.491091 2.495687 3.984555 14 H 3.838430 3.293838 2.156136 3.396767 4.935603 15 C 2.494909 1.489037 2.520247 2.889965 3.471922 16 H 3.395767 2.153599 3.296872 3.839174 4.313527 17 C 3.786263 2.837403 3.764150 4.182202 4.498474 18 C 4.184553 3.772858 2.826441 3.781146 5.093034 19 O 4.524807 3.370874 4.829323 5.161175 5.122325 20 O 5.161701 4.836664 3.359698 4.517865 6.109402 21 O 4.546955 3.722985 3.712842 4.543064 5.419914 22 H 3.466980 3.257372 2.118512 2.976868 4.494488 23 H 2.976309 2.117766 3.258319 3.465863 3.810824 6 7 8 9 10 6 H 0.000000 7 C 3.768434 0.000000 8 H 3.887192 1.092342 0.000000 9 C 3.262464 1.410538 2.234140 0.000000 10 H 2.898388 2.233457 2.691326 1.092788 0.000000 11 H 2.514160 3.667797 4.406203 2.560931 2.513018 12 H 4.310916 2.560410 2.499009 3.665837 4.408192 13 C 3.472999 3.186887 4.050533 2.830148 3.518640 14 H 4.314822 3.396994 4.416513 2.884812 3.662581 15 C 3.984609 2.835344 3.512127 3.191551 4.062130 16 H 4.936370 2.890686 3.657700 3.406618 4.430108 17 C 5.088412 1.487627 2.249226 2.329995 3.343211 18 C 4.489324 2.330522 3.346841 1.488645 2.246975 19 O 6.107230 2.503215 2.935738 3.539034 4.531627 20 O 5.110397 3.539379 4.535235 2.503597 2.932828 21 O 5.412810 2.360342 3.341835 2.360441 3.337859 22 H 3.812189 4.275106 5.072602 3.882764 4.441221 23 H 4.493774 3.890415 4.437040 4.278856 5.083529 11 12 13 14 15 11 H 0.000000 12 H 4.883616 0.000000 13 C 2.206665 3.506385 0.000000 14 H 2.492955 4.166989 1.123930 0.000000 15 C 3.508377 2.206684 1.521902 2.179620 0.000000 16 H 4.174017 2.486572 2.180140 2.292216 1.124044 17 C 4.457262 2.957414 3.482852 3.319933 2.950633 18 C 2.954895 4.458311 2.943965 2.413515 3.490227 19 O 5.594012 3.105762 4.327278 4.159880 3.467667 20 O 3.100375 5.595083 3.461583 2.681646 4.334506 21 O 4.110946 4.113874 3.355941 2.764599 3.364055 22 H 2.588972 4.215922 1.125907 1.800332 2.169460 23 H 4.212740 2.598098 2.169537 2.901904 1.126263 16 17 18 19 20 16 H 0.000000 17 C 2.422736 0.000000 18 C 3.335204 2.279667 0.000000 19 O 2.686469 1.220568 3.406335 0.000000 20 O 4.176818 3.406965 1.220544 4.437274 0.000000 21 O 2.780237 1.409869 1.409312 2.233393 2.233872 22 H 2.901819 4.569953 3.964758 5.329618 4.283566 23 H 1.800591 3.975541 4.576154 4.296694 5.334505 21 22 23 21 O 0.000000 22 H 4.398253 0.000000 23 H 4.408009 2.259447 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 -2.310617 -0.692030 -0.664215 2 6 0 -1.379089 -1.354482 0.134936 3 6 0 -1.364600 1.357228 0.134613 4 6 0 -2.303726 0.704755 -0.663416 5 1 0 -2.922949 -1.244574 -1.391186 6 1 0 -2.908666 1.264687 -1.391032 7 6 0 0.290926 -0.704829 -1.099979 8 1 0 -0.073804 -1.344481 -1.906842 9 6 0 0.292172 0.705707 -1.098033 10 1 0 -0.058412 1.346798 -1.910608 11 1 0 -1.207792 2.444079 0.036225 12 1 0 -1.218808 -2.439513 0.025751 13 6 0 -0.960473 0.758928 1.439246 14 1 0 0.052970 1.137224 1.744276 15 6 0 -0.970160 -0.762943 1.438811 16 1 0 0.038072 -1.154943 1.744230 17 6 0 1.425083 -1.141680 -0.242142 18 6 0 1.428456 1.137982 -0.238927 19 8 0 1.878307 -2.221166 0.102946 20 8 0 1.883354 2.216102 0.108138 21 8 0 2.087741 -0.003190 0.260305 22 1 0 -1.684253 1.132169 2.216742 23 1 0 -1.699405 -1.127226 2.215966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202403 0.8804562 0.6751248 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 470.5099561617 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002057 0.001136 -0.001370 Ang= -0.31 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) = -0.503911636495E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.000273354 0.000049945 0.000505453 2 6 -0.000118697 -0.000253990 -0.001159140 3 6 -0.000429703 0.000029499 0.000800315 4 6 0.000003177 0.000309766 0.000074269 5 1 -0.000123812 0.000058720 -0.000057010 6 1 0.000074697 0.000038050 0.000042777 7 6 0.000359916 -0.000424701 0.000143393 8 1 -0.000181762 0.000119392 -0.000040984 9 6 -0.000334069 0.000098748 -0.000346341 10 1 0.000365929 -0.000076924 0.000234487 11 1 -0.000295196 0.000187033 -0.000080178 12 1 0.000289602 0.000014371 0.000233882 13 6 0.000428250 -0.000226164 -0.000739286 14 1 0.000045261 -0.000069839 -0.000081671 15 6 0.000014208 -0.000021404 0.000205209 16 1 -0.000030776 -0.000030018 -0.000025760 17 6 0.000067403 0.000105306 0.000255690 18 6 0.000099153 0.000009455 0.000142564 19 8 -0.000129836 0.000095229 -0.000265486 20 8 -0.000199644 0.000007405 -0.000279631 21 8 0.000332810 -0.000001186 0.000341852 22 1 0.000070735 -0.000097134 0.000099325 23 1 -0.000034292 0.000078439 -0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159140 RMS 0.000275081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906338 RMS 0.000152186 Search for a saddle point. Step number 30 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 12 20 21 22 23 24 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26743 0.00220 0.00675 0.00738 0.00972 Eigenvalues --- 0.01109 0.01293 0.01837 0.02203 0.02373 Eigenvalues --- 0.02721 0.02754 0.02931 0.03563 0.03826 Eigenvalues --- 0.04038 0.04156 0.04273 0.04969 0.05094 Eigenvalues --- 0.05428 0.07006 0.07351 0.08303 0.08598 Eigenvalues --- 0.08891 0.09125 0.10004 0.10232 0.10383 Eigenvalues --- 0.10877 0.13062 0.14696 0.16324 0.16838 Eigenvalues --- 0.18990 0.19904 0.21102 0.25222 0.28286 Eigenvalues --- 0.29097 0.30456 0.31410 0.31448 0.32383 Eigenvalues --- 0.32483 0.32763 0.35456 0.36120 0.36671 Eigenvalues --- 0.37032 0.39586 0.40941 0.42073 0.42329 Eigenvalues --- 0.46056 0.47006 0.50085 0.61208 0.69412 Eigenvalues --- 0.76604 1.19010 1.20272 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D34 1 -0.60781 -0.22125 0.21769 -0.16743 0.16204 D24 D35 A7 D31 D4 1 -0.16086 0.15629 0.15558 -0.14396 0.14145 RFO step: Lambda0=7.842895046D-07 Lambda=-8.01559739D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00732146 RMS(Int)= 0.00004899 Iteration 2 RMS(Cart)= 0.00006737 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63563 -0.00083 0.00000 -0.00150 -0.00150 2.63413 R2 2.63957 -0.00027 0.00000 -0.00044 -0.00044 2.63914 R3 2.07762 0.00000 0.00000 0.00013 0.00013 2.07775 R4 4.11250 -0.00037 0.00000 -0.01488 -0.01488 4.09762 R5 2.08291 -0.00005 0.00000 0.00011 0.00011 2.08301 R6 2.81387 0.00017 0.00000 0.00247 0.00247 2.81634 R7 2.63515 0.00018 0.00000 0.00116 0.00116 2.63631 R8 2.08343 -0.00015 0.00000 -0.00074 -0.00074 2.08269 R9 2.81775 -0.00091 0.00000 -0.00695 -0.00695 2.81080 R10 2.07775 0.00000 0.00000 -0.00014 -0.00014 2.07761 R11 2.06423 0.00005 0.00000 0.00070 0.00070 2.06493 R12 2.66553 -0.00005 0.00000 -0.00087 -0.00085 2.66468 R13 2.81121 -0.00003 0.00000 0.00151 0.00150 2.81271 R14 2.06507 0.00000 0.00000 -0.00042 -0.00042 2.06465 R15 2.81313 0.00002 0.00000 -0.00132 -0.00131 2.81183 R16 2.12392 -0.00003 0.00000 -0.00019 -0.00019 2.12373 R17 2.87598 0.00008 0.00000 0.00082 0.00083 2.87680 R18 2.12766 0.00015 0.00000 0.00186 0.00186 2.12951 R19 2.12414 0.00001 0.00000 -0.00005 -0.00005 2.12409 R20 2.12833 0.00000 0.00000 -0.00037 -0.00037 2.12795 R21 2.30654 0.00004 0.00000 -0.00008 -0.00008 2.30646 R22 2.66427 -0.00004 0.00000 -0.00074 -0.00076 2.66351 R23 2.30649 0.00000 0.00000 0.00000 0.00000 2.30650 R24 2.66321 0.00004 0.00000 0.00079 0.00078 2.66400 A1 2.06161 -0.00007 0.00000 -0.00050 -0.00049 2.06113 A2 2.10849 -0.00006 0.00000 -0.00069 -0.00070 2.10779 A3 2.10098 0.00011 0.00000 0.00095 0.00095 2.10193 A4 1.61642 -0.00007 0.00000 0.00062 0.00063 1.61704 A5 2.10357 -0.00004 0.00000 -0.00021 -0.00025 2.10332 A6 2.09032 0.00006 0.00000 -0.00137 -0.00139 2.08894 A7 1.69720 0.00029 0.00000 0.00874 0.00875 1.70594 A8 1.73915 -0.00014 0.00000 0.00438 0.00439 1.74353 A9 2.02403 -0.00005 0.00000 -0.00360 -0.00365 2.02038 A10 2.10131 0.00009 0.00000 0.00131 0.00128 2.10259 A11 2.08921 0.00001 0.00000 0.00037 0.00036 2.08957 A12 2.02093 -0.00008 0.00000 0.00231 0.00229 2.02322 A13 2.06184 0.00005 0.00000 -0.00027 -0.00027 2.06157 A14 2.10152 -0.00009 0.00000 -0.00074 -0.00074 2.10078 A15 2.10711 0.00003 0.00000 0.00106 0.00106 2.10817 A16 1.55891 0.00015 0.00000 0.00663 0.00661 1.56553 A17 1.87383 -0.00009 0.00000 0.00305 0.00305 1.87688 A18 1.74179 -0.00013 0.00000 -0.00368 -0.00367 1.73812 A19 2.19801 -0.00001 0.00000 0.00131 0.00128 2.19929 A20 2.10429 -0.00013 0.00000 -0.00499 -0.00498 2.09931 A21 1.86731 0.00015 0.00000 0.00001 0.00001 1.86732 A22 2.19610 0.00004 0.00000 0.00371 0.00367 2.19977 A23 1.86696 -0.00011 0.00000 0.00031 0.00026 1.86722 A24 2.09861 0.00010 0.00000 0.00372 0.00367 2.10229 A25 1.92494 -0.00011 0.00000 0.00009 0.00008 1.92502 A26 1.98151 -0.00006 0.00000 -0.00047 -0.00047 1.98105 A27 1.87230 0.00002 0.00000 0.00185 0.00185 1.87415 A28 1.92026 0.00004 0.00000 -0.00109 -0.00109 1.91917 A29 1.85528 0.00000 0.00000 -0.00191 -0.00190 1.85337 A30 1.98150 -0.00010 0.00000 -0.00008 -0.00007 1.98143 A31 1.92380 0.00006 0.00000 -0.00016 -0.00016 1.92364 A32 1.87330 -0.00004 0.00000 -0.00033 -0.00033 1.87297 A33 1.92085 -0.00006 0.00000 -0.00135 -0.00136 1.91949 A34 1.90431 0.00016 0.00000 0.00171 0.00171 1.90602 A35 1.85510 -0.00001 0.00000 0.00030 0.00030 1.85540 A36 2.35441 -0.00006 0.00000 -0.00138 -0.00137 2.35304 A37 1.90361 -0.00009 0.00000 -0.00050 -0.00055 1.90306 A38 2.02516 0.00015 0.00000 0.00190 0.00191 2.02707 A39 2.35333 -0.00001 0.00000 0.00042 0.00043 2.35376 A40 1.90326 0.00003 0.00000 0.00015 0.00012 1.90339 A41 2.02658 -0.00001 0.00000 -0.00055 -0.00055 2.02603 A42 1.88363 0.00003 0.00000 0.00001 -0.00005 1.88358 A43 3.85381 -0.00003 0.00000 0.00138 0.00138 3.85519 A44 2.10555 0.00012 0.00000 0.00290 0.00290 2.10845 D1 -1.19485 0.00025 0.00000 -0.00460 -0.00460 -1.19945 D2 -2.93994 -0.00004 0.00000 -0.01517 -0.01518 -2.95512 D3 0.59708 0.00006 0.00000 0.00064 0.00064 0.59772 D4 1.78079 0.00014 0.00000 -0.00613 -0.00613 1.77467 D5 0.03570 -0.00015 0.00000 -0.01670 -0.01671 0.01899 D6 -2.71046 -0.00006 0.00000 -0.00089 -0.00089 -2.71135 D7 0.00174 -0.00002 0.00000 0.00037 0.00037 0.00211 D8 2.97398 -0.00009 0.00000 0.00078 0.00077 2.97475 D9 -2.97464 0.00011 0.00000 0.00206 0.00205 -2.97259 D10 -0.00240 0.00004 0.00000 0.00246 0.00246 0.00005 D11 -1.19396 -0.00002 0.00000 0.00082 0.00081 -1.19315 D12 1.03446 0.00000 0.00000 0.00547 0.00548 1.03994 D13 2.97852 0.00009 0.00000 0.00494 0.00494 2.98346 D14 0.92175 -0.00004 0.00000 0.00185 0.00184 0.92359 D15 -3.13301 -0.00001 0.00000 0.00650 0.00651 -3.12651 D16 -1.18895 0.00007 0.00000 0.00598 0.00597 -1.18299 D17 2.98107 -0.00005 0.00000 0.00140 0.00140 2.98247 D18 -1.07370 -0.00002 0.00000 0.00605 0.00607 -1.06762 D19 0.87036 0.00006 0.00000 0.00553 0.00553 0.87590 D20 -0.57297 -0.00009 0.00000 -0.00087 -0.00086 -0.57383 D21 -2.73703 0.00001 0.00000 0.00110 0.00110 -2.73593 D22 1.53294 0.00002 0.00000 0.00100 0.00101 1.53395 D23 1.14890 -0.00025 0.00000 0.00216 0.00216 1.15106 D24 -1.01517 -0.00014 0.00000 0.00412 0.00413 -1.01104 D25 -3.02838 -0.00014 0.00000 0.00403 0.00404 -3.02434 D26 2.94664 0.00000 0.00000 0.01353 0.01351 2.96015 D27 0.78258 0.00011 0.00000 0.01549 0.01548 0.79806 D28 -1.23063 0.00011 0.00000 0.01540 0.01538 -1.21525 D29 2.95802 -0.00020 0.00000 -0.01519 -0.01519 2.94283 D30 -0.01365 -0.00011 0.00000 -0.01542 -0.01542 -0.02907 D31 -0.59797 -0.00018 0.00000 -0.00369 -0.00369 -0.60166 D32 2.71355 -0.00009 0.00000 -0.00392 -0.00392 2.70963 D33 2.73484 0.00003 0.00000 0.00163 0.00162 2.73646 D34 0.57065 0.00009 0.00000 0.00334 0.00334 0.57399 D35 -1.53489 -0.00002 0.00000 0.00044 0.00044 -1.53445 D36 -0.80274 0.00009 0.00000 0.01241 0.01242 -0.79032 D37 -2.96692 0.00015 0.00000 0.01413 0.01413 -2.95279 D38 1.21071 0.00004 0.00000 0.01123 0.01123 1.22194 D39 -1.80052 0.00003 0.00000 0.01137 0.01137 -1.78915 D40 1.85716 -0.00005 0.00000 -0.00465 -0.00465 1.85251 D41 -0.01686 0.00015 0.00000 0.02323 0.02324 0.00638 D42 -2.64237 0.00007 0.00000 0.00722 0.00722 -2.63515 D43 2.62604 0.00015 0.00000 0.01424 0.01425 2.64029 D44 0.00054 0.00007 0.00000 -0.00177 -0.00177 -0.00124 D45 1.18972 0.00018 0.00000 0.02000 0.02000 1.20972 D46 -1.94902 0.00012 0.00000 0.01077 0.01078 -1.93825 D47 -0.46917 0.00011 0.00000 0.01552 0.01553 -0.45365 D48 2.67527 0.00005 0.00000 0.00630 0.00631 2.68157 D49 3.13889 0.00008 0.00000 0.02187 0.02187 -3.12243 D50 0.00015 0.00002 0.00000 0.01265 0.01265 0.01279 D51 -3.13930 -0.00018 0.00000 -0.01764 -0.01763 3.12625 D52 -0.00105 -0.00013 0.00000 -0.00965 -0.00965 -0.01070 D53 0.48382 -0.00024 0.00000 -0.03265 -0.03266 0.45117 D54 -2.66112 -0.00019 0.00000 -0.02467 -0.02467 -2.68579 D55 0.00170 -0.00010 0.00000 -0.00119 -0.00119 0.00050 D56 2.16736 -0.00014 0.00000 -0.00250 -0.00251 2.16486 D57 -2.08665 -0.00010 0.00000 -0.00192 -0.00192 -2.08857 D58 -2.16503 0.00005 0.00000 -0.00012 -0.00012 -2.16515 D59 0.00064 0.00001 0.00000 -0.00143 -0.00143 -0.00079 D60 2.02981 0.00005 0.00000 -0.00084 -0.00085 2.02897 D61 -0.00081 -0.00010 0.00000 -0.01868 -0.01867 -0.01948 D62 -3.14016 -0.00015 0.00000 -0.02595 -0.02595 3.11708 D63 0.00114 0.00014 0.00000 0.01757 0.01757 0.01871 D64 3.14009 0.00018 0.00000 0.02387 0.02387 -3.11922 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.031944 0.001800 NO RMS Displacement 0.007332 0.001200 NO Predicted change in Energy=-4.006552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307507 0.942070 -0.471916 2 6 0 1.294943 1.426499 0.354557 3 6 0 1.537581 -1.258495 0.073891 4 6 0 2.433650 -0.441340 -0.615713 5 1 0 2.883458 1.623570 -1.114360 6 1 0 3.110520 -0.861963 -1.373114 7 6 0 -0.264100 0.773171 -1.003515 8 1 0 0.059301 1.525171 -1.727344 9 6 0 -0.142532 -0.624079 -1.149310 10 1 0 0.296550 -1.145459 -2.003164 11 1 0 1.476652 -2.335674 -0.151113 12 1 0 1.044654 2.499961 0.362600 13 6 0 1.045232 -0.845586 1.415343 14 1 0 0.064422 -1.345459 1.641457 15 6 0 0.908875 0.662268 1.574403 16 1 0 -0.140972 0.922833 1.879935 17 6 0 -1.457070 1.019020 -0.148071 18 6 0 -1.259188 -1.239870 -0.382569 19 8 0 -2.022256 2.014880 0.274431 20 8 0 -1.636721 -2.382639 -0.179403 21 8 0 -2.021857 -0.218785 0.219968 22 1 0 1.778897 -1.233986 2.177420 23 1 0 1.577079 1.008336 2.412116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393921 0.000000 3 C 2.394405 2.710506 0.000000 4 C 1.396571 2.393094 1.395076 0.000000 5 H 1.099498 2.172541 3.395530 2.171365 0.000000 6 H 2.170604 3.393851 2.173752 1.099424 2.509260 7 C 2.631404 2.168367 2.921391 2.983836 3.262298 8 H 2.640178 2.422987 3.630229 3.277258 2.891591 9 C 2.985695 2.921099 2.172898 2.637201 3.769584 10 H 3.278177 3.629133 2.422208 2.643483 3.892247 11 H 3.396592 3.800351 1.102113 2.172602 4.310749 12 H 2.172151 1.102283 3.801621 3.396712 2.516083 13 C 2.889774 2.519919 1.487412 2.493252 3.984370 14 H 3.838042 3.294549 2.152911 3.394921 4.935244 15 C 2.494370 1.490343 2.517168 2.887818 3.471675 16 H 3.395087 2.154602 3.292040 3.836392 4.313237 17 C 3.779264 2.827057 3.768856 4.181990 4.487692 18 C 4.182123 3.765165 2.833835 3.785374 5.088842 19 O 4.522699 3.369930 4.840211 5.165314 5.113502 20 O 5.166835 4.836249 3.376988 4.530665 6.111945 21 O 4.535381 3.704894 3.711056 4.538660 5.407109 22 H 3.468952 3.261169 2.117467 2.976337 4.496831 23 H 2.975828 2.118492 3.256897 3.464538 3.810665 6 7 8 9 10 6 H 0.000000 7 C 3.768066 0.000000 8 H 3.890222 1.092713 0.000000 9 C 3.269407 1.410086 2.234756 0.000000 10 H 2.897544 2.234897 2.695297 1.092564 0.000000 11 H 2.516870 3.663567 4.404488 2.558849 2.497868 12 H 4.310805 2.561427 2.507789 3.668093 4.409715 13 C 3.470039 3.191488 4.058205 2.835012 3.512355 14 H 4.312786 3.404761 4.425988 2.889914 3.657478 15 C 3.982258 2.834401 3.516804 3.190416 4.054849 16 H 4.933561 2.889956 3.662702 3.401361 4.421279 17 C 5.089372 1.488424 2.247148 2.330293 3.346867 18 C 4.496480 2.329829 3.345487 1.487955 2.248457 19 O 6.110321 2.503219 2.929130 3.538998 4.533436 20 O 5.125787 3.538698 4.532504 2.503168 2.931595 21 O 5.412290 2.360212 3.341351 2.360307 3.343060 22 H 3.810237 4.280288 5.081057 3.889859 4.436493 23 H 4.491929 3.887387 4.439133 4.278503 5.076739 11 12 13 14 15 11 H 0.000000 12 H 4.881996 0.000000 13 C 2.204601 3.507271 0.000000 14 H 2.487614 4.169363 1.123828 0.000000 15 C 3.505342 2.205451 1.522339 2.179120 0.000000 16 H 4.166500 2.489045 2.179502 2.290023 1.124020 17 C 4.456535 2.951710 3.490348 3.332883 2.948200 18 C 2.956209 4.455255 2.949287 2.420697 3.485450 19 O 5.599175 3.106287 4.346657 4.185077 3.480088 20 O 3.113855 5.596724 3.478306 2.699104 4.339049 21 O 4.105908 4.100660 3.350946 2.764523 3.346631 22 H 2.593671 4.216046 1.126890 1.799752 2.171715 23 H 4.214573 2.590161 2.171047 2.902136 1.126065 16 17 18 19 20 16 H 0.000000 17 C 2.419540 0.000000 18 C 3.323645 2.279633 0.000000 19 O 2.703598 1.220525 3.406951 0.000000 20 O 4.171844 3.406543 1.220545 4.437654 0.000000 21 O 2.756177 1.409467 1.409727 2.234329 2.233851 22 H 2.902802 4.577710 3.972850 5.350258 4.305864 23 H 1.800618 3.969978 4.572647 4.305582 5.342582 21 22 23 21 O 0.000000 22 H 4.394085 0.000000 23 H 4.389040 2.263586 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 -2.303301 -0.703725 -0.665290 2 6 0 -1.368125 -1.355636 0.136877 3 6 0 -1.375190 1.354855 0.130975 4 6 0 -2.308095 0.692837 -0.667559 5 1 0 -2.908034 -1.263893 -1.392893 6 1 0 -2.917054 1.245347 -1.397377 7 6 0 0.292490 -0.705747 -1.096742 8 1 0 -0.063406 -1.349460 -1.904821 9 6 0 0.293482 0.704336 -1.099408 10 1 0 -0.066492 1.345835 -1.907241 11 1 0 -1.215969 2.439922 0.021754 12 1 0 -1.208540 -2.442032 0.040419 13 6 0 -0.972481 0.766743 1.436481 14 1 0 0.036781 1.154000 1.743743 15 6 0 -0.968476 -0.755583 1.441232 16 1 0 0.043106 -1.136006 1.750103 17 6 0 1.426008 -1.139825 -0.235279 18 6 0 1.426222 1.139806 -0.238435 19 8 0 1.889173 -2.218728 0.098078 20 8 0 1.889180 2.218924 0.094586 21 8 0 2.076793 0.000480 0.277342 22 1 0 -1.700922 1.138044 2.211975 23 1 0 -1.695846 -1.125530 2.217180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200692 0.8798736 0.6748508 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 470.4934992869 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001672 0.000603 -0.001366 Ang= 0.26 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) = -0.504084630552E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.000502160 -0.000067748 0.000009141 2 6 -0.000371909 0.000116432 0.000803448 3 6 0.000967521 0.000025661 -0.001840867 4 6 -0.000422760 -0.000664785 0.000073362 5 1 0.000018752 -0.000039807 -0.000030464 6 1 -0.000043672 -0.000089985 -0.000021286 7 6 -0.000283400 0.000192425 -0.000158566 8 1 0.000100912 -0.000084048 -0.000009954 9 6 0.000267477 0.000184453 0.000135722 10 1 -0.000122298 0.000052853 -0.000037402 11 1 0.000186711 -0.000155877 0.000043390 12 1 -0.000114004 -0.000023871 -0.000181740 13 6 -0.000355747 0.000542096 0.001598331 14 1 -0.000220772 -0.000122979 -0.000024805 15 6 -0.000026989 0.000070229 -0.000232124 16 1 0.000003553 0.000040887 -0.000009895 17 6 -0.000001793 -0.000053951 -0.000125248 18 6 0.000013175 -0.000071309 0.000047502 19 8 0.000070672 -0.000082682 0.000143905 20 8 0.000073404 0.000019058 0.000057943 21 8 -0.000106881 0.000021072 0.000037382 22 1 -0.000153922 0.000254376 -0.000268701 23 1 0.000019809 -0.000062499 -0.000009072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840867 RMS 0.000376418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001590442 RMS 0.000198432 Search for a saddle point. Step number 31 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 20 21 22 23 24 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26143 0.00279 0.00664 0.00764 0.01020 Eigenvalues --- 0.01105 0.01116 0.01828 0.02216 0.02401 Eigenvalues --- 0.02727 0.02874 0.02903 0.03560 0.03839 Eigenvalues --- 0.04058 0.04176 0.04281 0.04964 0.05153 Eigenvalues --- 0.05530 0.06989 0.07347 0.08293 0.08603 Eigenvalues --- 0.08896 0.09168 0.10005 0.10307 0.10389 Eigenvalues --- 0.10899 0.13081 0.14728 0.16338 0.16869 Eigenvalues --- 0.19077 0.19907 0.21164 0.25357 0.28319 Eigenvalues --- 0.29225 0.30463 0.31408 0.31448 0.32390 Eigenvalues --- 0.32482 0.32790 0.35441 0.36116 0.36672 Eigenvalues --- 0.37011 0.39697 0.40968 0.42109 0.42461 Eigenvalues --- 0.46043 0.47168 0.50101 0.61379 0.69521 Eigenvalues --- 0.76634 1.19010 1.20272 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D24 1 -0.61442 -0.21964 0.21289 -0.16812 -0.16116 D34 D35 A7 D31 R12 1 0.16022 0.15656 0.15304 -0.14434 0.14168 RFO step: Lambda0=4.226945016D-09 Lambda=-2.56780810D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00325664 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 0.00076 0.00000 0.00175 0.00175 2.63588 R2 2.63914 0.00035 0.00000 0.00054 0.00054 2.63968 R3 2.07775 0.00000 0.00000 -0.00007 -0.00007 2.07768 R4 4.09762 -0.00012 0.00000 0.00153 0.00153 4.09915 R5 2.08301 0.00000 0.00000 -0.00004 -0.00004 2.08297 R6 2.81634 -0.00030 0.00000 -0.00143 -0.00143 2.81491 R7 2.63631 -0.00076 0.00000 -0.00214 -0.00214 2.63417 R8 2.08269 0.00013 0.00000 0.00023 0.00023 2.08292 R9 2.81080 0.00159 0.00000 0.00590 0.00590 2.81670 R10 2.07761 0.00002 0.00000 0.00024 0.00024 2.07785 R11 2.06493 -0.00002 0.00000 -0.00019 -0.00019 2.06473 R12 2.66468 -0.00021 0.00000 -0.00031 -0.00031 2.66437 R13 2.81271 0.00001 0.00000 -0.00002 -0.00002 2.81269 R14 2.06465 -0.00005 0.00000 -0.00007 -0.00007 2.06458 R15 2.81183 0.00003 0.00000 0.00022 0.00022 2.81205 R16 2.12373 0.00024 0.00000 0.00020 0.00020 2.12392 R17 2.87680 -0.00010 0.00000 -0.00081 -0.00081 2.87599 R18 2.12951 -0.00037 0.00000 -0.00177 -0.00177 2.12774 R19 2.12409 0.00000 0.00000 0.00002 0.00002 2.12412 R20 2.12795 -0.00001 0.00000 0.00022 0.00022 2.12818 R21 2.30646 -0.00005 0.00000 -0.00003 -0.00003 2.30643 R22 2.66351 0.00004 0.00000 0.00025 0.00025 2.66376 R23 2.30650 -0.00003 0.00000 -0.00004 -0.00004 2.30646 R24 2.66400 0.00004 0.00000 -0.00009 -0.00009 2.66391 A1 2.06113 0.00016 0.00000 0.00019 0.00019 2.06131 A2 2.10779 -0.00001 0.00000 0.00034 0.00034 2.10812 A3 2.10193 -0.00016 0.00000 -0.00090 -0.00090 2.10102 A4 1.61704 0.00020 0.00000 0.00164 0.00164 1.61868 A5 2.10332 0.00000 0.00000 -0.00078 -0.00078 2.10254 A6 2.08894 -0.00001 0.00000 0.00013 0.00013 2.08907 A7 1.70594 -0.00004 0.00000 -0.00336 -0.00336 1.70258 A8 1.74353 -0.00026 0.00000 -0.00086 -0.00086 1.74267 A9 2.02038 0.00005 0.00000 0.00162 0.00162 2.02199 A10 2.10259 -0.00005 0.00000 0.00103 0.00103 2.10362 A11 2.08957 -0.00008 0.00000 -0.00022 -0.00022 2.08935 A12 2.02322 0.00011 0.00000 -0.00133 -0.00133 2.02189 A13 2.06157 -0.00006 0.00000 0.00025 0.00025 2.06182 A14 2.10078 0.00015 0.00000 0.00048 0.00048 2.10127 A15 2.10817 -0.00009 0.00000 -0.00054 -0.00054 2.10763 A16 1.56553 0.00016 0.00000 -0.00091 -0.00091 1.56462 A17 1.87688 -0.00020 0.00000 -0.00173 -0.00173 1.87515 A18 1.73812 -0.00010 0.00000 0.00032 0.00032 1.73844 A19 2.19929 -0.00005 0.00000 -0.00041 -0.00041 2.19888 A20 2.09931 0.00010 0.00000 0.00203 0.00203 2.10134 A21 1.86732 0.00001 0.00000 -0.00029 -0.00029 1.86703 A22 2.19977 -0.00005 0.00000 -0.00043 -0.00043 2.19934 A23 1.86722 0.00005 0.00000 0.00038 0.00038 1.86761 A24 2.10229 0.00001 0.00000 -0.00036 -0.00036 2.10193 A25 1.92502 -0.00002 0.00000 -0.00104 -0.00104 1.92399 A26 1.98105 0.00007 0.00000 0.00006 0.00006 1.98111 A27 1.87415 -0.00003 0.00000 -0.00188 -0.00188 1.87226 A28 1.91917 0.00004 0.00000 0.00210 0.00210 1.92127 A29 1.85337 0.00006 0.00000 0.00273 0.00273 1.85610 A30 1.98143 -0.00001 0.00000 0.00009 0.00009 1.98152 A31 1.92364 -0.00009 0.00000 0.00050 0.00050 1.92413 A32 1.87297 0.00009 0.00000 -0.00008 -0.00008 1.87289 A33 1.91949 0.00011 0.00000 0.00071 0.00071 1.92020 A34 1.90602 -0.00011 0.00000 -0.00105 -0.00105 1.90497 A35 1.85540 0.00001 0.00000 -0.00024 -0.00024 1.85516 A36 2.35304 0.00007 0.00000 0.00037 0.00037 2.35341 A37 1.90306 0.00002 0.00000 0.00022 0.00022 1.90329 A38 2.02707 -0.00009 0.00000 -0.00059 -0.00059 2.02649 A39 2.35376 -0.00001 0.00000 -0.00006 -0.00006 2.35370 A40 1.90339 -0.00002 0.00000 -0.00021 -0.00021 1.90318 A41 2.02603 0.00003 0.00000 0.00027 0.00027 2.02630 A42 1.88358 -0.00006 0.00000 -0.00008 -0.00008 1.88350 A43 3.85519 0.00004 0.00000 -0.00182 -0.00182 3.85337 A44 2.10845 -0.00014 0.00000 -0.00365 -0.00365 2.10480 D1 -1.19945 0.00021 0.00000 0.00237 0.00237 -1.19708 D2 -2.95512 0.00013 0.00000 0.00543 0.00543 -2.94970 D3 0.59772 0.00002 0.00000 0.00236 0.00236 0.60008 D4 1.77467 0.00016 0.00000 -0.00027 -0.00027 1.77440 D5 0.01899 0.00008 0.00000 0.00279 0.00279 0.02178 D6 -2.71135 -0.00003 0.00000 -0.00028 -0.00028 -2.71163 D7 0.00211 0.00007 0.00000 -0.00302 -0.00302 -0.00091 D8 2.97475 0.00009 0.00000 -0.00180 -0.00180 2.97296 D9 -2.97259 0.00011 0.00000 -0.00052 -0.00052 -2.97311 D10 0.00005 0.00012 0.00000 0.00071 0.00071 0.00076 D11 -1.19315 -0.00001 0.00000 -0.00276 -0.00276 -1.19591 D12 1.03994 -0.00005 0.00000 -0.00397 -0.00397 1.03597 D13 2.98346 -0.00014 0.00000 -0.00468 -0.00468 2.97878 D14 0.92359 0.00002 0.00000 -0.00371 -0.00371 0.91988 D15 -3.12651 -0.00001 0.00000 -0.00492 -0.00492 -3.13143 D16 -1.18299 -0.00010 0.00000 -0.00563 -0.00563 -1.18862 D17 2.98247 0.00000 0.00000 -0.00314 -0.00313 2.97934 D18 -1.06762 -0.00004 0.00000 -0.00435 -0.00434 -1.07197 D19 0.87590 -0.00013 0.00000 -0.00506 -0.00505 0.87084 D20 -0.57383 0.00010 0.00000 -0.00008 -0.00008 -0.57391 D21 -2.73593 0.00003 0.00000 -0.00147 -0.00147 -2.73740 D22 1.53395 0.00002 0.00000 -0.00140 -0.00140 1.53256 D23 1.15106 0.00018 0.00000 0.00136 0.00136 1.15242 D24 -1.01104 0.00011 0.00000 -0.00002 -0.00002 -1.01106 D25 -3.02434 0.00009 0.00000 0.00005 0.00005 -3.02429 D26 2.96015 0.00001 0.00000 -0.00248 -0.00248 2.95767 D27 0.79806 -0.00006 0.00000 -0.00387 -0.00387 0.79419 D28 -1.21525 -0.00008 0.00000 -0.00379 -0.00380 -1.21904 D29 2.94283 0.00018 0.00000 0.00508 0.00508 2.94791 D30 -0.02907 0.00014 0.00000 0.00375 0.00375 -0.02532 D31 -0.60166 0.00017 0.00000 0.00330 0.00330 -0.59836 D32 2.70963 0.00014 0.00000 0.00197 0.00197 2.71159 D33 2.73646 0.00004 0.00000 0.00093 0.00093 2.73739 D34 0.57399 -0.00006 0.00000 -0.00107 -0.00107 0.57292 D35 -1.53445 0.00008 0.00000 0.00257 0.00257 -1.53188 D36 -0.79032 0.00000 0.00000 -0.00026 -0.00026 -0.79058 D37 -2.95279 -0.00010 0.00000 -0.00226 -0.00226 -2.95505 D38 1.22194 0.00004 0.00000 0.00139 0.00139 1.22333 D39 -1.78915 -0.00013 0.00000 -0.00094 -0.00094 -1.79009 D40 1.85251 -0.00015 0.00000 -0.00006 -0.00006 1.85245 D41 0.00638 -0.00010 0.00000 -0.00376 -0.00376 0.00262 D42 -2.63515 -0.00013 0.00000 -0.00288 -0.00287 -2.63802 D43 2.64029 0.00006 0.00000 -0.00047 -0.00047 2.63982 D44 -0.00124 0.00003 0.00000 0.00041 0.00041 -0.00082 D45 1.20972 0.00009 0.00000 -0.00177 -0.00177 1.20795 D46 -1.93825 0.00020 0.00000 0.00054 0.00054 -1.93771 D47 -0.45365 -0.00007 0.00000 -0.00135 -0.00135 -0.45500 D48 2.68157 0.00005 0.00000 0.00096 0.00096 2.68253 D49 -3.12243 -0.00017 0.00000 -0.00362 -0.00362 -3.12605 D50 0.01279 -0.00005 0.00000 -0.00131 -0.00131 0.01148 D51 3.12625 0.00005 0.00000 0.00198 0.00198 3.12824 D52 -0.01070 -0.00001 0.00000 0.00061 0.00061 -0.01009 D53 0.45117 0.00005 0.00000 0.00285 0.00285 0.45401 D54 -2.68579 -0.00001 0.00000 0.00148 0.00148 -2.68431 D55 0.00050 0.00011 0.00000 -0.00007 -0.00007 0.00044 D56 2.16486 0.00008 0.00000 0.00120 0.00120 2.16606 D57 -2.08857 0.00008 0.00000 0.00071 0.00071 -2.08786 D58 -2.16515 0.00005 0.00000 -0.00036 -0.00036 -2.16551 D59 -0.00079 0.00002 0.00000 0.00090 0.00090 0.00011 D60 2.02897 0.00002 0.00000 0.00041 0.00041 2.02938 D61 -0.01948 0.00005 0.00000 0.00169 0.00169 -0.01779 D62 3.11708 0.00014 0.00000 0.00352 0.00352 3.12059 D63 0.01871 -0.00003 0.00000 -0.00144 -0.00144 0.01728 D64 -3.11922 -0.00007 0.00000 -0.00252 -0.00252 -3.12174 Item Value Threshold Converged? Maximum Force 0.001590 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.014098 0.001800 NO RMS Displacement 0.003256 0.001200 NO Predicted change in Energy=-1.284449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309462 0.939994 -0.471100 2 6 0 1.295826 1.426486 0.354407 3 6 0 1.536283 -1.259322 0.072731 4 6 0 2.432536 -0.443831 -0.616317 5 1 0 2.886988 1.620047 -1.113597 6 1 0 3.108570 -0.865747 -1.373929 7 6 0 -0.265429 0.775169 -1.003383 8 1 0 0.058036 1.528328 -1.725822 9 6 0 -0.141442 -0.621513 -1.150983 10 1 0 0.296896 -1.140648 -2.006537 11 1 0 1.475600 -2.337263 -0.149270 12 1 0 1.045483 2.499932 0.358744 13 6 0 1.041924 -0.843710 1.416072 14 1 0 0.061142 -1.344249 1.641353 15 6 0 0.907463 0.664029 1.573712 16 1 0 -0.141866 0.926940 1.879061 17 6 0 -1.457483 1.017317 -0.145627 18 6 0 -1.255868 -1.240878 -0.383647 19 8 0 -2.022576 2.011070 0.281892 20 8 0 -1.629583 -2.384843 -0.180275 21 8 0 -2.020279 -0.222114 0.220496 22 1 0 1.776784 -1.229648 2.176862 23 1 0 1.576158 1.008895 2.411686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394845 0.000000 3 C 2.393856 2.711222 0.000000 4 C 1.396856 2.394264 1.393945 0.000000 5 H 1.099460 2.173545 3.394487 2.171038 0.000000 6 H 2.171261 3.395220 2.172513 1.099551 2.509191 7 C 2.634493 2.169177 2.922900 2.985766 3.265532 8 H 2.643744 2.422777 3.631942 3.280041 2.895895 9 C 2.984539 2.919973 2.172335 2.634920 3.767941 10 H 3.276745 3.627961 2.423535 2.641823 3.889391 11 H 3.396956 3.801555 1.102236 2.172313 4.310713 12 H 2.172485 1.102260 3.801931 3.397117 2.516571 13 C 2.889580 2.519006 1.490533 2.494857 3.984167 14 H 3.838641 3.295095 2.154955 3.395783 4.935809 15 C 2.494597 1.489588 2.519451 2.889537 3.471905 16 H 3.395943 2.154315 3.295262 3.838420 4.313972 17 C 3.781770 2.828103 3.767413 4.181955 4.491624 18 C 4.180362 3.764400 2.829264 3.780708 5.087335 19 O 4.525567 3.370281 4.837840 5.165399 5.118996 20 O 5.162867 4.834267 3.369499 4.523105 6.108163 21 O 4.536017 3.705721 3.707664 4.536186 5.408756 22 H 3.464505 3.256948 2.118038 2.974788 4.492264 23 H 2.975389 2.117869 3.258390 3.465919 3.810434 6 7 8 9 10 6 H 0.000000 7 C 3.770117 0.000000 8 H 3.893737 1.092610 0.000000 9 C 3.266793 1.409922 2.234289 0.000000 10 H 2.895044 2.234476 2.694307 1.092526 0.000000 11 H 2.516295 3.667141 4.408832 2.561651 2.504131 12 H 4.311181 2.559041 2.502894 3.664900 4.405538 13 C 3.472120 3.191192 4.057844 2.835401 3.515323 14 H 4.313666 3.404881 4.426012 2.891458 3.661166 15 C 3.984178 2.833629 3.515034 3.190108 4.055593 16 H 4.935687 2.889081 3.660165 3.402775 4.423268 17 C 5.089548 1.488413 2.248320 2.329907 3.346288 18 C 4.491070 2.330126 3.346084 1.488074 2.248309 19 O 6.111177 2.503388 2.931365 3.538685 4.533231 20 O 5.116890 3.538940 4.533176 2.503232 2.931650 21 O 5.409395 2.360498 3.342393 2.360192 3.342556 22 H 3.809750 4.278304 5.078530 3.888955 4.438335 23 H 4.493713 3.887000 4.437734 4.277966 5.077179 11 12 13 14 15 11 H 0.000000 12 H 4.882779 0.000000 13 C 2.206597 3.506836 0.000000 14 H 2.488594 4.170341 1.123933 0.000000 15 C 3.507021 2.205842 1.521909 2.180370 0.000000 16 H 4.169573 2.489069 2.179660 2.292600 1.124033 17 C 4.456029 2.952520 3.485593 3.328139 2.945150 18 C 2.952611 4.454326 2.945604 2.417815 3.484240 19 O 5.597423 3.107713 4.339043 4.177102 3.473968 20 O 3.105703 5.595315 3.472804 2.694386 4.336900 21 O 4.102653 4.102139 3.345575 2.758684 3.344864 22 H 2.593918 4.213089 1.125952 1.800925 2.169221 23 H 4.214900 2.592177 2.169976 2.902753 1.126182 16 17 18 19 20 16 H 0.000000 17 C 2.416274 0.000000 18 C 3.325701 2.279637 0.000000 19 O 2.695062 1.220512 3.406751 0.000000 20 O 4.173976 3.406686 1.220524 4.437577 0.000000 21 O 2.756737 1.409600 1.409679 2.234029 2.233978 22 H 2.901857 4.572011 3.969044 5.341189 4.300454 23 H 1.800559 3.967732 4.571186 4.300148 5.339710 21 22 23 21 O 0.000000 22 H 4.388642 0.000000 23 H 4.387603 2.259749 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 -2.305241 -0.700904 -0.664088 2 6 0 -1.368158 -1.356754 0.134242 3 6 0 -1.373333 1.354463 0.134386 4 6 0 -2.307090 0.695950 -0.664076 5 1 0 -2.912141 -1.257732 -1.392391 6 1 0 -2.915981 1.251456 -1.391864 7 6 0 0.293032 -0.705707 -1.099416 8 1 0 -0.063877 -1.348702 -1.907481 9 6 0 0.291436 0.704214 -1.100425 10 1 0 -0.068899 1.345600 -1.908135 11 1 0 -1.214683 2.440293 0.030807 12 1 0 -1.208328 -2.442483 0.031166 13 6 0 -0.967402 0.760044 1.439597 14 1 0 0.042204 1.147413 1.745974 15 6 0 -0.965001 -0.761863 1.439018 16 1 0 0.046271 -1.145184 1.745361 17 6 0 1.426864 -1.138304 -0.237640 18 6 0 1.423115 1.141329 -0.238686 19 8 0 1.890438 -2.216411 0.097671 20 8 0 1.882576 2.221159 0.096788 21 8 0 2.076279 0.002771 0.275372 22 1 0 -1.696385 1.127066 2.215255 23 1 0 -1.691863 -1.132678 2.215197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198877 0.8808107 0.6754403 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 470.5521857509 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000938 -0.000416 -0.000333 Ang= -0.12 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) = -0.504181573318E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000431725 0.000159884 0.000298277 2 6 0.000597278 -0.000041821 -0.000359522 3 6 -0.000377944 0.000049451 0.000620169 4 6 0.000195309 0.000059312 -0.000017660 5 1 -0.000010875 0.000031627 0.000041393 6 1 -0.000025446 0.000035389 -0.000008276 7 6 -0.000186175 -0.000051117 -0.000045451 8 1 0.000002674 -0.000003485 0.000003421 9 6 -0.000028237 -0.000067566 -0.000025478 10 1 -0.000027617 0.000007337 -0.000025955 11 1 0.000035216 0.000029739 0.000013236 12 1 0.000003869 -0.000002707 -0.000014020 13 6 0.000321678 -0.000164802 -0.000646870 14 1 0.000001792 0.000038359 0.000002552 15 6 -0.000124534 0.000015007 0.000054695 16 1 0.000001527 0.000010958 0.000010193 17 6 0.000040161 -0.000024828 -0.000060203 18 6 0.000017125 0.000044639 -0.000007122 19 8 0.000021331 0.000003104 0.000047382 20 8 0.000004652 -0.000021736 0.000022211 21 8 -0.000034179 0.000030524 -0.000023397 22 1 0.000016878 -0.000151454 0.000106509 23 1 -0.000012759 0.000014188 0.000013915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646870 RMS 0.000171688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609435 RMS 0.000086326 Search for a saddle point. Step number 32 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 20 21 22 23 24 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25575 -0.00305 0.00483 0.00791 0.00962 Eigenvalues --- 0.01060 0.01148 0.01832 0.02164 0.02327 Eigenvalues --- 0.02716 0.02842 0.02897 0.03557 0.03841 Eigenvalues --- 0.04051 0.04155 0.04274 0.04954 0.05279 Eigenvalues --- 0.05598 0.06928 0.07380 0.08298 0.08608 Eigenvalues --- 0.08899 0.09197 0.10008 0.10377 0.10553 Eigenvalues --- 0.11274 0.13084 0.14753 0.16341 0.17028 Eigenvalues --- 0.19253 0.19905 0.21246 0.25667 0.28534 Eigenvalues --- 0.29298 0.30483 0.31413 0.31448 0.32396 Eigenvalues --- 0.32494 0.32843 0.35459 0.36114 0.36672 Eigenvalues --- 0.37002 0.39918 0.41141 0.42262 0.42570 Eigenvalues --- 0.46161 0.48280 0.50134 0.61366 0.69541 Eigenvalues --- 0.76681 1.19010 1.20273 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D25 D34 1 -0.62129 -0.21970 0.20512 -0.16554 0.16041 A7 D24 D31 D35 R12 1 0.15952 -0.15864 -0.15042 0.14940 0.14516 RFO step: Lambda0=4.081260404D-07 Lambda=-3.05447469D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12211616 RMS(Int)= 0.00484141 Iteration 2 RMS(Cart)= 0.00890949 RMS(Int)= 0.00046366 Iteration 3 RMS(Cart)= 0.00004272 RMS(Int)= 0.00046277 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63588 -0.00057 0.00000 -0.03576 -0.03587 2.60000 R2 2.63968 -0.00001 0.00000 -0.00355 -0.00349 2.63619 R3 2.07768 -0.00001 0.00000 0.00143 0.00143 2.07910 R4 4.09915 0.00023 0.00000 0.06821 0.06821 4.16736 R5 2.08297 0.00000 0.00000 -0.00171 -0.00171 2.08126 R6 2.81491 0.00011 0.00000 0.00689 0.00663 2.82155 R7 2.63417 0.00016 0.00000 0.01686 0.01703 2.65120 R8 2.08292 -0.00003 0.00000 0.00112 0.00112 2.08405 R9 2.81670 -0.00061 0.00000 -0.03259 -0.03239 2.78431 R10 2.07785 -0.00002 0.00000 -0.00253 -0.00253 2.07532 R11 2.06473 0.00000 0.00000 -0.00293 -0.00293 2.06180 R12 2.66437 0.00004 0.00000 0.01220 0.01227 2.67664 R13 2.81269 -0.00005 0.00000 -0.00897 -0.00910 2.80359 R14 2.06458 0.00001 0.00000 0.00118 0.00118 2.06575 R15 2.81205 -0.00001 0.00000 0.00258 0.00274 2.81479 R16 2.12392 -0.00002 0.00000 0.00206 0.00206 2.12599 R17 2.87599 0.00012 0.00000 0.01439 0.01433 2.89032 R18 2.12774 0.00013 0.00000 0.01318 0.01318 2.14092 R19 2.12412 0.00000 0.00000 -0.00374 -0.00374 2.12038 R20 2.12818 0.00001 0.00000 0.00152 0.00152 2.12969 R21 2.30643 0.00001 0.00000 0.00154 0.00154 2.30797 R22 2.66376 -0.00003 0.00000 0.00072 0.00058 2.66434 R23 2.30646 0.00002 0.00000 0.00096 0.00096 2.30742 R24 2.66391 0.00000 0.00000 -0.00365 -0.00361 2.66030 A1 2.06131 0.00006 0.00000 0.00882 0.00838 2.06969 A2 2.10812 -0.00008 0.00000 -0.00967 -0.00946 2.09866 A3 2.10102 0.00003 0.00000 -0.00002 0.00020 2.10122 A4 1.61868 0.00014 0.00000 0.05324 0.05314 1.67182 A5 2.10254 -0.00002 0.00000 -0.01299 -0.01246 2.09008 A6 2.08907 -0.00002 0.00000 -0.00780 -0.00769 2.08138 A7 1.70258 -0.00005 0.00000 -0.05428 -0.05324 1.64935 A8 1.74267 -0.00007 0.00000 -0.05494 -0.05446 1.68821 A9 2.02199 0.00004 0.00000 0.04133 0.03923 2.06122 A10 2.10362 0.00001 0.00000 -0.01060 -0.01075 2.09286 A11 2.08935 0.00000 0.00000 -0.00100 -0.00102 2.08833 A12 2.02189 -0.00001 0.00000 -0.00007 -0.00036 2.02153 A13 2.06182 -0.00003 0.00000 -0.00936 -0.00963 2.05219 A14 2.10127 -0.00002 0.00000 -0.00085 -0.00090 2.10037 A15 2.10763 0.00005 0.00000 0.00615 0.00611 2.11374 A16 1.56462 -0.00003 0.00000 -0.07176 -0.07171 1.49291 A17 1.87515 0.00012 0.00000 0.00970 0.00937 1.88452 A18 1.73844 -0.00009 0.00000 0.05384 0.05384 1.79228 A19 2.19888 -0.00001 0.00000 0.00581 0.00539 2.20427 A20 2.10134 0.00000 0.00000 0.00545 0.00656 2.10789 A21 1.86703 0.00000 0.00000 -0.00156 -0.00252 1.86451 A22 2.19934 0.00000 0.00000 -0.01254 -0.01259 2.18675 A23 1.86761 -0.00002 0.00000 -0.00275 -0.00323 1.86438 A24 2.10193 0.00002 0.00000 -0.00208 -0.00221 2.09971 A25 1.92399 0.00001 0.00000 -0.00321 -0.00325 1.92074 A26 1.98111 0.00000 0.00000 0.01163 0.01144 1.99254 A27 1.87226 0.00000 0.00000 0.00915 0.00926 1.88152 A28 1.92127 -0.00003 0.00000 -0.00636 -0.00619 1.91508 A29 1.85610 -0.00004 0.00000 -0.01259 -0.01256 1.84354 A30 1.98152 -0.00003 0.00000 -0.01855 -0.01938 1.96214 A31 1.92413 0.00001 0.00000 0.01492 0.01531 1.93945 A32 1.87289 0.00000 0.00000 -0.00419 -0.00438 1.86851 A33 1.92020 0.00002 0.00000 0.01855 0.01885 1.93905 A34 1.90497 0.00000 0.00000 -0.01048 -0.01048 1.89449 A35 1.85516 -0.00001 0.00000 -0.00012 -0.00015 1.85501 A36 2.35341 0.00000 0.00000 0.00355 0.00355 2.35695 A37 1.90329 0.00002 0.00000 0.00425 0.00313 1.90642 A38 2.02649 -0.00002 0.00000 -0.00764 -0.00763 2.01885 A39 2.35370 0.00000 0.00000 -0.00204 -0.00198 2.35172 A40 1.90318 0.00001 0.00000 0.00070 0.00030 1.90348 A41 2.02630 -0.00001 0.00000 0.00141 0.00146 2.02776 A42 1.88350 -0.00001 0.00000 0.00067 -0.00020 1.88330 A43 3.85337 0.00000 0.00000 0.02078 0.02069 3.87406 A44 2.10480 0.00007 0.00000 0.01379 0.01370 2.11850 D1 -1.19708 -0.00002 0.00000 0.07259 0.07269 -1.12439 D2 -2.94970 -0.00004 0.00000 0.10586 0.10517 -2.84453 D3 0.60008 -0.00003 0.00000 0.03891 0.03926 0.63935 D4 1.77440 0.00000 0.00000 0.06684 0.06699 1.84139 D5 0.02178 -0.00002 0.00000 0.10011 0.09946 0.12124 D6 -2.71163 0.00000 0.00000 0.03316 0.03356 -2.67807 D7 -0.00091 0.00000 0.00000 -0.01239 -0.01240 -0.01332 D8 2.97296 -0.00004 0.00000 -0.03893 -0.03892 2.93404 D9 -2.97311 -0.00001 0.00000 -0.00568 -0.00572 -2.97882 D10 0.00076 -0.00005 0.00000 -0.03221 -0.03223 -0.03147 D11 -1.19591 0.00000 0.00000 -0.15270 -0.15346 -1.34937 D12 1.03597 0.00001 0.00000 -0.17238 -0.17242 0.86355 D13 2.97878 0.00001 0.00000 -0.14942 -0.14918 2.82960 D14 0.91988 0.00000 0.00000 -0.16353 -0.16522 0.75466 D15 -3.13143 0.00001 0.00000 -0.18321 -0.18418 2.96758 D16 -1.18862 0.00001 0.00000 -0.16025 -0.16093 -1.34955 D17 2.97934 0.00000 0.00000 -0.14822 -0.14750 2.83184 D18 -1.07197 0.00001 0.00000 -0.16790 -0.16646 -1.23843 D19 0.87084 0.00002 0.00000 -0.14494 -0.14322 0.72763 D20 -0.57391 -0.00003 0.00000 -0.05699 -0.05677 -0.63069 D21 -2.73740 -0.00005 0.00000 -0.07927 -0.07899 -2.81639 D22 1.53256 -0.00004 0.00000 -0.08455 -0.08434 1.44821 D23 1.15242 0.00009 0.00000 -0.02937 -0.02881 1.12361 D24 -1.01106 0.00007 0.00000 -0.05165 -0.05104 -1.06210 D25 -3.02429 0.00008 0.00000 -0.05693 -0.05638 -3.08068 D26 2.95767 0.00000 0.00000 -0.10925 -0.11012 2.84756 D27 0.79419 -0.00002 0.00000 -0.13153 -0.13234 0.66185 D28 -1.21904 -0.00001 0.00000 -0.13681 -0.13769 -1.35673 D29 2.94791 -0.00006 0.00000 0.04061 0.04040 2.98831 D30 -0.02532 -0.00001 0.00000 0.06796 0.06784 0.04252 D31 -0.59836 -0.00006 0.00000 0.00761 0.00761 -0.59075 D32 2.71159 -0.00002 0.00000 0.03495 0.03505 2.74665 D33 2.73739 -0.00003 0.00000 -0.03143 -0.03156 2.70583 D34 0.57292 -0.00001 0.00000 -0.02915 -0.02932 0.54360 D35 -1.53188 -0.00008 0.00000 -0.04294 -0.04302 -1.57491 D36 -0.79058 -0.00004 0.00000 -0.06531 -0.06540 -0.85598 D37 -2.95505 -0.00001 0.00000 -0.06303 -0.06316 -3.01821 D38 1.22333 -0.00008 0.00000 -0.07682 -0.07686 1.14648 D39 -1.79009 -0.00005 0.00000 0.08165 0.08172 -1.70838 D40 1.85245 -0.00006 0.00000 0.11679 0.11663 1.96908 D41 0.00262 0.00001 0.00000 -0.00291 -0.00298 -0.00035 D42 -2.63802 0.00000 0.00000 0.03223 0.03194 -2.60608 D43 2.63982 0.00000 0.00000 0.01776 0.01790 2.65772 D44 -0.00082 -0.00001 0.00000 0.05289 0.05282 0.05199 D45 1.20795 -0.00009 0.00000 -0.16964 -0.16973 1.03822 D46 -1.93771 -0.00009 0.00000 -0.11448 -0.11461 -2.05232 D47 -0.45500 -0.00001 0.00000 -0.11868 -0.11886 -0.57386 D48 2.68253 0.00000 0.00000 -0.06353 -0.06375 2.61878 D49 -3.12605 0.00001 0.00000 -0.13824 -0.13814 3.01900 D50 0.01148 0.00001 0.00000 -0.08309 -0.08303 -0.07155 D51 3.12824 0.00002 0.00000 0.02130 0.02135 -3.13360 D52 -0.01009 0.00001 0.00000 -0.00634 -0.00632 -0.01641 D53 0.45401 0.00001 0.00000 0.05767 0.05773 0.51174 D54 -2.68431 0.00001 0.00000 0.03003 0.03006 -2.65426 D55 0.00044 -0.00002 0.00000 0.04730 0.04714 0.04758 D56 2.16606 0.00000 0.00000 0.06762 0.06744 2.23350 D57 -2.08786 -0.00001 0.00000 0.07194 0.07179 -2.01607 D58 -2.16551 -0.00001 0.00000 0.04788 0.04782 -2.11769 D59 0.00011 0.00000 0.00000 0.06820 0.06812 0.06823 D60 2.02938 0.00000 0.00000 0.07252 0.07247 2.10184 D61 -0.01779 0.00000 0.00000 0.07890 0.07902 0.06123 D62 3.12059 0.00000 0.00000 0.12247 0.12225 -3.04035 D63 0.01728 0.00000 0.00000 -0.04584 -0.04564 -0.02837 D64 -3.12174 -0.00001 0.00000 -0.06766 -0.06754 3.09391 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.548396 0.001800 NO RMS Displacement 0.121359 0.001200 NO Predicted change in Energy=-9.463096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362312 0.908734 -0.464344 2 6 0 1.368139 1.460045 0.310688 3 6 0 1.462810 -1.233813 0.107560 4 6 0 2.420612 -0.479666 -0.586816 5 1 0 2.987158 1.550574 -1.103157 6 1 0 3.068980 -0.943215 -1.342333 7 6 0 -0.304660 0.772291 -0.951039 8 1 0 -0.027980 1.591728 -1.616156 9 6 0 -0.122914 -0.609692 -1.202677 10 1 0 0.322657 -1.033846 -2.106301 11 1 0 1.379927 -2.318490 -0.073658 12 1 0 1.122181 2.528418 0.205472 13 6 0 0.970087 -0.761749 1.413419 14 1 0 -0.055103 -1.179902 1.612946 15 6 0 0.944191 0.760502 1.559789 16 1 0 -0.063954 1.116462 1.900296 17 6 0 -1.470334 0.893570 -0.041339 18 6 0 -1.226331 -1.324134 -0.502160 19 8 0 -1.996308 1.809372 0.572090 20 8 0 -1.548651 -2.495135 -0.376506 21 8 0 -2.030778 -0.383110 0.168028 22 1 0 1.639774 -1.199907 2.215325 23 1 0 1.672811 1.055404 2.367401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375863 0.000000 3 C 2.393050 2.703164 0.000000 4 C 1.395010 2.382371 1.402954 0.000000 5 H 1.100215 2.151367 3.397394 2.170128 0.000000 6 H 2.167940 3.376537 2.183214 1.098210 2.506568 7 C 2.714448 2.205270 2.875593 3.021119 3.385990 8 H 2.739826 2.383111 3.630060 3.368355 3.058745 9 C 3.004514 2.966028 2.149598 2.620251 3.788034 10 H 3.260342 3.626894 2.498223 2.649031 3.845138 11 H 3.395982 3.798050 1.102829 2.174311 4.314245 12 H 2.147080 1.101356 3.778888 3.370788 2.479280 13 C 2.873117 2.512136 1.473393 2.486872 3.968447 14 H 3.810699 3.269680 2.138493 3.385032 4.907959 15 C 2.475915 1.493099 2.520958 2.885437 3.448074 16 H 3.394325 2.166978 3.326966 3.860883 4.303309 17 C 3.855948 2.915775 3.626467 4.162064 4.629076 18 C 4.226759 3.891484 2.758876 3.744394 5.136013 19 O 4.569782 3.392618 4.630579 5.108027 5.263873 20 O 5.185525 4.962192 3.300628 4.456612 6.121221 21 O 4.622553 3.869135 3.596180 4.515970 5.525824 22 H 3.485549 3.282799 2.115452 2.996739 4.515851 23 H 2.918168 2.118166 3.223585 3.412191 3.743992 6 7 8 9 10 6 H 0.000000 7 C 3.804933 0.000000 8 H 4.011493 1.091058 0.000000 9 C 3.212309 1.416415 2.241924 0.000000 10 H 2.852043 2.233896 2.693850 1.093150 0.000000 11 H 2.520678 3.627748 4.432979 2.540316 2.626740 12 H 4.270593 2.541136 2.349167 3.657988 4.321256 13 C 3.468783 3.093367 3.964002 2.839319 3.589099 14 H 4.306923 3.232237 4.255557 2.873582 3.741234 15 C 3.979912 2.804287 3.423840 3.263030 4.128705 16 H 4.957035 2.882100 3.548606 3.551271 4.563564 17 C 5.066728 1.483597 2.246743 2.328958 3.345717 18 C 4.393255 2.333660 3.343543 1.489524 2.248756 19 O 6.074446 2.501426 2.951288 3.537128 4.542606 20 O 4.966265 3.543117 4.533389 2.504033 2.937575 21 O 5.348125 2.359396 3.330840 2.360110 3.336868 22 H 3.842584 4.206691 5.025423 3.890780 4.520932 23 H 4.439133 3.873317 4.364523 4.329277 5.118779 11 12 13 14 15 11 H 0.000000 12 H 4.861775 0.000000 13 C 2.191531 3.508200 0.000000 14 H 2.490045 4.137465 1.125023 0.000000 15 C 3.512578 2.234140 1.529491 2.183250 0.000000 16 H 4.216655 2.504589 2.198628 2.314289 1.122055 17 C 4.294456 3.074862 3.288169 3.006464 2.900215 18 C 2.822222 4.567100 2.968160 2.422035 3.648082 19 O 5.371703 3.221243 4.014722 3.713141 3.274478 20 O 2.949489 5.719101 3.542951 2.813973 4.534608 21 O 3.928997 4.291800 3.271018 2.574094 3.477828 22 H 2.560897 4.267062 1.132924 1.798852 2.181001 23 H 4.174651 2.673369 2.169320 2.924291 1.126984 16 17 18 19 20 16 H 0.000000 17 C 2.407806 0.000000 18 C 3.616548 2.278180 0.000000 19 O 2.445045 1.221326 3.400843 0.000000 20 O 4.520153 3.406140 1.221033 4.430464 0.000000 21 O 3.019580 1.409909 1.407769 2.229671 2.233744 22 H 2.892663 4.375837 3.951546 4.997707 4.308278 23 H 1.799519 3.963278 4.722458 4.153798 5.523873 21 22 23 21 O 0.000000 22 H 4.281535 0.000000 23 H 4.541271 2.260674 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 -2.423019 -0.294641 -0.709200 2 6 0 -1.610453 -1.214343 -0.087200 3 6 0 -1.119798 1.406816 0.355388 4 6 0 -2.178489 1.062491 -0.498366 5 1 0 -3.135850 -0.618241 -1.482265 6 1 0 -2.673295 1.818825 -1.122217 7 6 0 0.233677 -0.636027 -1.149250 8 1 0 -0.175792 -1.198042 -1.990013 9 6 0 0.363116 0.771968 -1.065424 10 1 0 0.065535 1.480918 -1.842477 11 1 0 -0.798988 2.458789 0.437025 12 1 0 -1.592007 -2.256425 -0.443163 13 6 0 -0.807338 0.548914 1.511788 14 1 0 0.271480 0.674713 1.805050 15 6 0 -1.113175 -0.933537 1.292368 16 1 0 -0.222832 -1.570424 1.538686 17 6 0 1.297959 -1.216858 -0.294266 18 6 0 1.555137 1.045376 -0.215120 19 8 0 1.584631 -2.342149 0.084120 20 8 0 2.111945 2.055663 0.185139 21 8 0 2.105220 -0.177905 0.212440 22 1 0 -1.409453 0.924889 2.394746 23 1 0 -1.928870 -1.240820 2.006729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322971 0.8820817 0.6752655 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 471.0071807835 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997101 -0.051639 -0.002973 0.055801 Ang= -8.73 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) = -0.475320072841E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 0.011819618 -0.003510872 -0.014036908 2 6 -0.016520913 0.005420826 0.013790227 3 6 0.012483969 -0.001964204 -0.015461121 4 6 -0.005880932 -0.006337015 0.003112940 5 1 0.000541343 -0.000611527 -0.001383613 6 1 0.001041947 -0.001024602 0.000856333 7 6 0.002777933 -0.007039478 -0.004451030 8 1 -0.000243028 -0.000080212 -0.000988325 9 6 -0.003046909 0.008810569 0.001144658 10 1 0.002057988 -0.000692246 0.002079897 11 1 -0.000700494 -0.000342112 -0.000950512 12 1 0.000384524 0.001088161 0.004831789 13 6 -0.005279132 0.005194363 0.014903302 14 1 -0.000364416 0.000460058 0.000469648 15 6 0.004658146 -0.001874122 -0.001938495 16 1 0.000080975 -0.000929252 -0.000394305 17 6 -0.000107816 0.001717635 0.002746036 18 6 0.000474327 -0.001715687 0.001274281 19 8 -0.001874498 0.000758440 -0.002506996 20 8 -0.000195976 0.001092075 -0.001139518 21 8 0.000088612 -0.001065765 0.000855386 22 1 -0.001611635 0.002231876 -0.002763608 23 1 -0.000583631 0.000413093 -0.000050066 ------------------------------------------------------------------- Cartesian Forces: Max 0.016520913 RMS 0.005226875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020492632 RMS 0.002781440 Search for a saddle point. Step number 33 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 18 23 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24927 0.00092 0.00419 0.00817 0.00990 Eigenvalues --- 0.01049 0.01150 0.01821 0.02167 0.02349 Eigenvalues --- 0.02751 0.02839 0.02894 0.03532 0.03814 Eigenvalues --- 0.04083 0.04153 0.04274 0.04977 0.05292 Eigenvalues --- 0.05586 0.06931 0.07372 0.08328 0.08600 Eigenvalues --- 0.08915 0.09186 0.09972 0.10291 0.10494 Eigenvalues --- 0.11416 0.13028 0.14637 0.16277 0.17039 Eigenvalues --- 0.19275 0.19932 0.21108 0.25713 0.28541 Eigenvalues --- 0.29260 0.30479 0.31427 0.31448 0.32396 Eigenvalues --- 0.32499 0.32852 0.35476 0.36093 0.36665 Eigenvalues --- 0.37007 0.39899 0.41224 0.42409 0.42675 Eigenvalues --- 0.46148 0.48805 0.50024 0.61269 0.69569 Eigenvalues --- 0.76698 1.19006 1.20271 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D34 D25 1 -0.61659 -0.21032 0.20612 0.16829 -0.16031 A7 D35 D31 D24 R12 1 0.15557 0.15489 -0.15242 -0.15208 0.15112 RFO step: Lambda0=1.574006282D-05 Lambda=-4.55581194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05991201 RMS(Int)= 0.00139706 Iteration 2 RMS(Cart)= 0.00253552 RMS(Int)= 0.00017669 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00017668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60000 0.02049 0.00000 0.03940 0.03937 2.63937 R2 2.63619 0.00391 0.00000 0.00266 0.00267 2.63886 R3 2.07910 0.00075 0.00000 -0.00134 -0.00134 2.07776 R4 4.16736 0.00006 0.00000 -0.02973 -0.02973 4.13762 R5 2.08126 0.00051 0.00000 0.00084 0.00084 2.08210 R6 2.82155 -0.00318 0.00000 -0.00876 -0.00885 2.81270 R7 2.65120 -0.00676 0.00000 -0.01538 -0.01534 2.63585 R8 2.08405 0.00055 0.00000 -0.00100 -0.00100 2.08304 R9 2.78431 0.01554 0.00000 0.03742 0.03750 2.82181 R10 2.07532 0.00046 0.00000 0.00275 0.00275 2.07806 R11 2.06180 0.00048 0.00000 0.00271 0.00271 2.06451 R12 2.67664 -0.00765 0.00000 -0.01510 -0.01506 2.66158 R13 2.80359 0.00216 0.00000 0.00908 0.00908 2.81267 R14 2.06575 -0.00061 0.00000 -0.00040 -0.00040 2.06535 R15 2.81479 0.00049 0.00000 -0.00038 -0.00036 2.81444 R16 2.12599 0.00024 0.00000 -0.00162 -0.00162 2.12437 R17 2.89032 -0.00216 0.00000 -0.01337 -0.01338 2.87694 R18 2.14092 -0.00377 0.00000 -0.01515 -0.01515 2.12577 R19 2.12038 -0.00049 0.00000 0.00245 0.00245 2.12282 R20 2.12969 -0.00031 0.00000 -0.00073 -0.00073 2.12896 R21 2.30797 0.00012 0.00000 -0.00122 -0.00122 2.30676 R22 2.66434 0.00062 0.00000 0.00070 0.00066 2.66500 R23 2.30742 -0.00111 0.00000 -0.00102 -0.00102 2.30640 R24 2.66030 -0.00015 0.00000 0.00172 0.00170 2.66199 A1 2.06969 -0.00177 0.00000 -0.00853 -0.00872 2.06098 A2 2.09866 0.00229 0.00000 0.00787 0.00789 2.10655 A3 2.10122 -0.00040 0.00000 0.00336 0.00339 2.10462 A4 1.67182 -0.00387 0.00000 -0.03454 -0.03455 1.63727 A5 2.09008 0.00153 0.00000 0.01102 0.01121 2.10129 A6 2.08138 -0.00071 0.00000 0.00467 0.00474 2.08611 A7 1.64935 0.00141 0.00000 0.03520 0.03569 1.68504 A8 1.68821 0.00279 0.00000 0.03277 0.03297 1.72119 A9 2.06122 -0.00090 0.00000 -0.02675 -0.02759 2.03363 A10 2.09286 -0.00067 0.00000 0.01076 0.01072 2.10359 A11 2.08833 0.00030 0.00000 -0.00046 -0.00043 2.08790 A12 2.02153 0.00059 0.00000 -0.00313 -0.00327 2.01826 A13 2.05219 0.00074 0.00000 0.00958 0.00946 2.06164 A14 2.10037 0.00062 0.00000 0.00027 0.00026 2.10063 A15 2.11374 -0.00121 0.00000 -0.00701 -0.00701 2.10673 A16 1.49291 0.00144 0.00000 0.04202 0.04205 1.53497 A17 1.88452 -0.00524 0.00000 -0.01539 -0.01545 1.86907 A18 1.79228 0.00369 0.00000 -0.01565 -0.01572 1.77656 A19 2.20427 0.00059 0.00000 0.00679 0.00676 2.21103 A20 2.10789 -0.00127 0.00000 -0.01689 -0.01680 2.09110 A21 1.86451 0.00074 0.00000 0.00197 0.00177 1.86628 A22 2.18675 0.00026 0.00000 0.01096 0.01088 2.19763 A23 1.86438 0.00121 0.00000 0.00376 0.00366 1.86804 A24 2.09971 -0.00107 0.00000 -0.00061 -0.00084 2.09887 A25 1.92074 0.00087 0.00000 0.00269 0.00264 1.92337 A26 1.99254 0.00114 0.00000 -0.00778 -0.00777 1.98477 A27 1.88152 -0.00056 0.00000 -0.01002 -0.01001 1.87150 A28 1.91508 -0.00130 0.00000 0.00402 0.00410 1.91918 A29 1.84354 0.00025 0.00000 0.01172 0.01177 1.85531 A30 1.96214 0.00082 0.00000 0.01503 0.01481 1.97695 A31 1.93945 -0.00053 0.00000 -0.01225 -0.01210 1.92735 A32 1.86851 0.00033 0.00000 0.00386 0.00370 1.87221 A33 1.93905 -0.00061 0.00000 -0.01272 -0.01262 1.92643 A34 1.89449 -0.00009 0.00000 0.00639 0.00632 1.90080 A35 1.85501 0.00009 0.00000 0.00004 0.00005 1.85507 A36 2.35695 0.00020 0.00000 -0.00204 -0.00218 2.35477 A37 1.90642 -0.00066 0.00000 -0.00200 -0.00225 1.90417 A38 2.01885 0.00048 0.00000 0.00547 0.00533 2.02418 A39 2.35172 -0.00021 0.00000 -0.00024 -0.00028 2.35144 A40 1.90348 0.00000 0.00000 -0.00011 -0.00018 1.90330 A41 2.02776 0.00022 0.00000 0.00071 0.00067 2.02843 A42 1.88330 -0.00131 0.00000 -0.00079 -0.00092 1.88238 A43 3.87406 0.00058 0.00000 -0.01780 -0.01779 3.85628 A44 2.11850 -0.00024 0.00000 -0.01146 -0.01151 2.10699 D1 -1.12439 -0.00121 0.00000 -0.04849 -0.04843 -1.17282 D2 -2.84453 -0.00085 0.00000 -0.07116 -0.07144 -2.91597 D3 0.63935 -0.00040 0.00000 -0.02969 -0.02951 0.60983 D4 1.84139 -0.00052 0.00000 -0.03092 -0.03085 1.81054 D5 0.12124 -0.00017 0.00000 -0.05359 -0.05385 0.06739 D6 -2.67807 0.00029 0.00000 -0.01212 -0.01193 -2.69000 D7 -0.01332 0.00106 0.00000 0.01932 0.01929 0.00598 D8 2.93404 0.00178 0.00000 0.03471 0.03468 2.96872 D9 -2.97882 0.00009 0.00000 0.00126 0.00126 -2.97756 D10 -0.03147 0.00082 0.00000 0.01665 0.01664 -0.01483 D11 -1.34937 0.00031 0.00000 0.06738 0.06734 -1.28202 D12 0.86355 0.00067 0.00000 0.08692 0.08680 0.95035 D13 2.82960 0.00115 0.00000 0.07632 0.07635 2.90596 D14 0.75466 0.00151 0.00000 0.07913 0.07867 0.83334 D15 2.96758 0.00187 0.00000 0.09868 0.09813 3.06571 D16 -1.34955 0.00235 0.00000 0.08807 0.08768 -1.26187 D17 2.83184 0.00127 0.00000 0.06326 0.06377 2.89561 D18 -1.23843 0.00163 0.00000 0.08280 0.08322 -1.15520 D19 0.72763 0.00211 0.00000 0.07220 0.07278 0.80041 D20 -0.63069 0.00099 0.00000 0.02787 0.02796 -0.60273 D21 -2.81639 0.00158 0.00000 0.04276 0.04287 -2.77352 D22 1.44821 0.00157 0.00000 0.04693 0.04704 1.49525 D23 1.12361 -0.00204 0.00000 0.00797 0.00823 1.13184 D24 -1.06210 -0.00145 0.00000 0.02286 0.02314 -1.03896 D25 -3.08068 -0.00146 0.00000 0.02703 0.02731 -3.05337 D26 2.84756 0.00096 0.00000 0.06140 0.06100 2.90855 D27 0.66185 0.00155 0.00000 0.07629 0.07590 0.73775 D28 -1.35673 0.00154 0.00000 0.08046 0.08007 -1.27666 D29 2.98831 0.00056 0.00000 -0.02513 -0.02529 2.96302 D30 0.04252 -0.00038 0.00000 -0.04151 -0.04159 0.00094 D31 -0.59075 0.00126 0.00000 -0.00747 -0.00751 -0.59826 D32 2.74665 0.00031 0.00000 -0.02385 -0.02381 2.72284 D33 2.70583 0.00016 0.00000 0.01134 0.01129 2.71712 D34 0.54360 0.00036 0.00000 0.00966 0.00957 0.55316 D35 -1.57491 0.00060 0.00000 0.02112 0.02108 -1.55383 D36 -0.85598 0.00053 0.00000 0.03165 0.03160 -0.82438 D37 -3.01821 0.00073 0.00000 0.02998 0.02987 -2.98834 D38 1.14648 0.00097 0.00000 0.04144 0.04139 1.18786 D39 -1.70838 0.00262 0.00000 -0.02240 -0.02236 -1.73074 D40 1.96908 0.00218 0.00000 -0.04777 -0.04781 1.92127 D41 -0.00035 0.00064 0.00000 0.02358 0.02372 0.02337 D42 -2.60608 0.00020 0.00000 -0.00179 -0.00173 -2.60781 D43 2.65772 0.00039 0.00000 0.00129 0.00135 2.65907 D44 0.05199 -0.00006 0.00000 -0.02408 -0.02410 0.02789 D45 1.03822 0.00426 0.00000 0.09817 0.09813 1.13635 D46 -2.05232 0.00370 0.00000 0.06032 0.06035 -1.99198 D47 -0.57386 0.00064 0.00000 0.06184 0.06193 -0.51193 D48 2.61878 0.00008 0.00000 0.02400 0.02414 2.64292 D49 3.01900 0.00030 0.00000 0.07512 0.07507 3.09406 D50 -0.07155 -0.00026 0.00000 0.03728 0.03728 -0.03427 D51 -3.13360 -0.00045 0.00000 -0.01614 -0.01615 3.13343 D52 -0.01641 0.00035 0.00000 0.00347 0.00350 -0.01292 D53 0.51174 -0.00131 0.00000 -0.04416 -0.04409 0.46765 D54 -2.65426 -0.00051 0.00000 -0.02455 -0.02444 -2.67869 D55 0.04758 0.00150 0.00000 -0.01541 -0.01549 0.03209 D56 2.23350 0.00094 0.00000 -0.03005 -0.03011 2.20338 D57 -2.01607 0.00065 0.00000 -0.03339 -0.03347 -2.04954 D58 -2.11769 0.00053 0.00000 -0.01639 -0.01644 -2.13413 D59 0.06823 -0.00002 0.00000 -0.03103 -0.03107 0.03716 D60 2.10184 -0.00032 0.00000 -0.03437 -0.03442 2.06742 D61 0.06123 0.00039 0.00000 -0.03524 -0.03514 0.02609 D62 -3.04035 -0.00004 0.00000 -0.06471 -0.06471 -3.10506 D63 -0.02837 -0.00054 0.00000 0.01971 0.01974 -0.00862 D64 3.09391 0.00009 0.00000 0.03521 0.03529 3.12920 Item Value Threshold Converged? Maximum Force 0.020493 0.000450 NO RMS Force 0.002781 0.000300 NO Maximum Displacement 0.305246 0.001800 NO RMS Displacement 0.060375 0.001200 NO Predicted change in Energy=-2.630159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335523 0.918826 -0.481536 2 6 0 1.333054 1.444082 0.336951 3 6 0 1.497493 -1.250758 0.086295 4 6 0 2.421721 -0.469276 -0.606996 5 1 0 2.937980 1.577105 -1.123895 6 1 0 3.084165 -0.919110 -1.360704 7 6 0 -0.289016 0.779341 -0.974946 8 1 0 -0.001973 1.574199 -1.667295 9 6 0 -0.123262 -0.605816 -1.168810 10 1 0 0.338341 -1.080776 -2.038206 11 1 0 1.418709 -2.332316 -0.111404 12 1 0 1.090656 2.518319 0.301965 13 6 0 1.004711 -0.800546 1.422046 14 1 0 -0.001220 -1.253723 1.637643 15 6 0 0.935597 0.712984 1.571012 16 1 0 -0.091769 1.027201 1.899193 17 6 0 -1.479702 0.955021 -0.099305 18 6 0 -1.234607 -1.283615 -0.445195 19 8 0 -2.041047 1.911574 0.410561 20 8 0 -1.574612 -2.445149 -0.287577 21 8 0 -2.036188 -0.309856 0.182184 22 1 0 1.709819 -1.215019 2.194348 23 1 0 1.640252 1.031748 2.390199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396696 0.000000 3 C 2.394122 2.711463 0.000000 4 C 1.396424 2.395239 1.394834 0.000000 5 H 1.099505 2.174294 3.396523 2.172875 0.000000 6 H 2.170579 3.396042 2.172861 1.099663 2.511680 7 C 2.674157 2.189536 2.905021 3.007079 3.327479 8 H 2.701745 2.411687 3.647445 3.342801 2.989753 9 C 2.973635 2.930914 2.148973 2.609831 3.760102 10 H 3.226510 3.606347 2.426115 2.600532 3.828631 11 H 3.398157 3.803885 1.102298 2.173145 4.314730 12 H 2.173004 1.101801 3.797100 3.394653 2.516261 13 C 2.889797 2.514677 1.493237 2.496932 3.984040 14 H 3.830308 3.278756 2.157043 3.394762 4.927330 15 C 2.493014 1.488417 2.525152 2.889640 3.466810 16 H 3.401671 2.155113 3.316843 3.852020 4.315187 17 C 3.834495 2.888096 3.709932 4.184193 4.577411 18 C 4.194985 3.826874 2.783511 3.749408 5.104394 19 O 4.575560 3.407128 4.756759 5.159473 5.220837 20 O 5.161696 4.895985 3.317255 4.469539 6.102577 21 O 4.589340 3.801584 3.658058 4.530030 5.478030 22 H 3.479247 3.265378 2.119020 2.985040 4.507225 23 H 2.956859 2.116653 3.246257 3.441939 3.785548 6 7 8 9 10 6 H 0.000000 7 C 3.796300 0.000000 8 H 3.979301 1.092492 0.000000 9 C 3.228400 1.408445 2.239567 0.000000 10 H 2.832789 2.232517 2.702273 1.092938 0.000000 11 H 2.516276 3.653004 4.438467 2.544913 2.538920 12 H 4.307490 2.560868 2.441964 3.660191 4.358425 13 C 3.475901 3.148864 4.024532 2.832451 3.534957 14 H 4.315282 3.322920 4.349685 2.882856 3.695549 15 C 3.984349 2.825949 3.479564 3.219789 4.074401 16 H 4.949910 2.891542 3.609309 3.475684 4.486833 17 C 5.092384 1.488403 2.241798 2.328085 3.347997 18 C 4.429765 2.330358 3.343653 1.489335 2.247887 19 O 6.117021 2.504235 2.930721 3.536886 4.540056 20 O 5.018426 3.538724 4.531222 2.503225 2.930121 21 O 5.382352 2.361760 3.332906 2.360522 3.341084 22 H 3.822928 4.244672 5.061843 3.878421 4.451235 23 H 4.467662 3.887157 4.410716 4.296294 5.076269 11 12 13 14 15 11 H 0.000000 12 H 4.879258 0.000000 13 C 2.206622 3.503832 0.000000 14 H 2.497745 4.147835 1.124166 0.000000 15 C 3.512516 2.212185 1.522413 2.179450 0.000000 16 H 4.196474 2.484492 2.184170 2.297655 1.123350 17 C 4.382637 3.035072 3.401298 3.175129 2.946559 18 C 2.872503 4.518827 2.955417 2.420816 3.572294 19 O 5.500269 3.191786 4.201826 3.960521 3.412283 20 O 3.000623 5.664559 3.504345 2.757087 4.441768 21 O 4.014081 4.217828 3.320406 2.674011 3.436066 22 H 2.578680 4.231110 1.124907 1.799743 2.169139 23 H 4.198098 2.621578 2.167611 2.912756 1.126595 16 17 18 19 20 16 H 0.000000 17 C 2.434248 0.000000 18 C 3.484552 2.278420 0.000000 19 O 2.607264 1.220683 3.404688 0.000000 20 O 4.363255 3.406700 1.220495 4.436890 0.000000 21 O 2.918322 1.410257 1.408667 2.233144 2.234548 22 H 2.891434 4.488091 3.954938 5.198700 4.296586 23 H 1.800279 3.992196 4.654587 4.271419 5.440096 21 22 23 21 O 0.000000 22 H 4.347493 0.000000 23 H 4.493488 2.256360 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 -2.364029 -0.520276 -0.709743 2 6 0 -1.480843 -1.313193 0.026480 3 6 0 -1.261088 1.380959 0.239280 4 6 0 -2.252477 0.867076 -0.596564 5 1 0 -3.022322 -0.968623 -1.467732 6 1 0 -2.812490 1.526849 -1.275050 7 6 0 0.273991 -0.677927 -1.118538 8 1 0 -0.088810 -1.296353 -1.942833 9 6 0 0.309456 0.729393 -1.074850 10 1 0 -0.043232 1.404231 -1.858890 11 1 0 -1.025324 2.457724 0.231986 12 1 0 -1.387468 -2.389948 -0.187633 13 6 0 -0.894848 0.647814 1.487527 14 1 0 0.153357 0.909618 1.798130 15 6 0 -1.041631 -0.863367 1.375603 16 1 0 -0.082958 -1.372011 1.665677 17 6 0 1.389042 -1.166387 -0.262144 18 6 0 1.470358 1.110248 -0.223159 19 8 0 1.790026 -2.265174 0.087065 20 8 0 1.959833 2.168167 0.138543 21 8 0 2.101458 -0.059407 0.243706 22 1 0 -1.569710 1.024047 2.305100 23 1 0 -1.819162 -1.210272 2.113383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228483 0.8792830 0.6738575 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 470.4722107366 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999065 0.026503 0.002504 -0.034063 Ang= 4.96 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) = -0.500136158439E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.002253674 0.001224193 0.001510140 2 6 0.000075961 -0.001538078 -0.002743861 3 6 -0.000726523 0.000544044 0.002348981 4 6 0.000564808 0.001223898 -0.000348473 5 1 -0.000438416 -0.000279825 -0.000343040 6 1 0.000367817 -0.000041143 0.000360756 7 6 0.000940405 0.002628668 0.000931193 8 1 0.000624011 -0.000685834 -0.000383420 9 6 -0.000919604 -0.001884212 -0.000720941 10 1 -0.000189419 -0.000012992 -0.000251348 11 1 -0.000159770 -0.000096478 -0.000195098 12 1 0.000647542 0.000045874 0.001086292 13 6 -0.000026010 -0.000684330 -0.001537437 14 1 0.000095111 -0.000013369 -0.000233301 15 6 0.001130277 -0.000346411 -0.000120755 16 1 -0.000258694 -0.000260854 -0.000179277 17 6 0.000480943 0.000313597 0.000612462 18 6 -0.000234554 -0.000211844 0.000151387 19 8 -0.000489940 0.000023722 -0.000868575 20 8 -0.000212634 0.000010693 -0.000255947 21 8 0.000768862 -0.000060571 0.000650493 22 1 0.000382545 -0.000193787 0.000466700 23 1 -0.000169047 0.000295037 0.000063071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743861 RMS 0.000868109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003068223 RMS 0.000502505 Search for a saddle point. Step number 34 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 18 19 22 23 24 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24290 0.00032 0.00668 0.00813 0.00967 Eigenvalues --- 0.01021 0.01156 0.01736 0.02134 0.02346 Eigenvalues --- 0.02779 0.02834 0.02968 0.03550 0.03803 Eigenvalues --- 0.04101 0.04145 0.04304 0.04998 0.05295 Eigenvalues --- 0.05574 0.06981 0.07390 0.08317 0.08607 Eigenvalues --- 0.08931 0.09260 0.10019 0.10419 0.10536 Eigenvalues --- 0.11442 0.13080 0.14811 0.16350 0.17057 Eigenvalues --- 0.19522 0.19956 0.21208 0.25762 0.28736 Eigenvalues --- 0.29303 0.30531 0.31440 0.31452 0.32397 Eigenvalues --- 0.32511 0.32851 0.35517 0.36082 0.36678 Eigenvalues --- 0.36999 0.39921 0.41293 0.42647 0.42926 Eigenvalues --- 0.46095 0.49375 0.50526 0.61187 0.69519 Eigenvalues --- 0.76855 1.19010 1.20275 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D34 D25 1 -0.61094 -0.21015 0.20407 0.16834 -0.16310 D35 D24 D31 R12 A7 1 0.15589 -0.15258 -0.15153 0.15141 0.15053 RFO step: Lambda0=2.408071972D-06 Lambda=-1.86515108D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13134330 RMS(Int)= 0.00552122 Iteration 2 RMS(Cart)= 0.00899946 RMS(Int)= 0.00051496 Iteration 3 RMS(Cart)= 0.00003602 RMS(Int)= 0.00051456 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63937 -0.00307 0.00000 -0.02665 -0.02657 2.61280 R2 2.63886 -0.00076 0.00000 -0.00238 -0.00201 2.63685 R3 2.07776 -0.00021 0.00000 0.00035 0.00035 2.07811 R4 4.13762 -0.00053 0.00000 -0.07703 -0.07703 4.06059 R5 2.08210 -0.00013 0.00000 0.00148 0.00148 2.08358 R6 2.81270 0.00009 0.00000 0.00681 0.00652 2.81922 R7 2.63585 0.00065 0.00000 0.00382 0.00409 2.63995 R8 2.08304 0.00014 0.00000 0.00150 0.00150 2.08454 R9 2.82181 -0.00193 0.00000 -0.02490 -0.02491 2.79690 R10 2.07806 -0.00001 0.00000 -0.00126 -0.00126 2.07680 R11 2.06451 -0.00009 0.00000 -0.00147 -0.00147 2.06305 R12 2.66158 0.00192 0.00000 0.01961 0.01951 2.68108 R13 2.81267 -0.00019 0.00000 -0.00530 -0.00572 2.80695 R14 2.06535 0.00013 0.00000 -0.00096 -0.00096 2.06440 R15 2.81444 0.00014 0.00000 -0.00543 -0.00505 2.80939 R16 2.12437 -0.00012 0.00000 0.00133 0.00133 2.12569 R17 2.87694 -0.00002 0.00000 0.00057 0.00020 2.87715 R18 2.12577 0.00063 0.00000 0.01047 0.01047 2.13624 R19 2.12282 0.00011 0.00000 0.00325 0.00325 2.12607 R20 2.12896 0.00002 0.00000 -0.00187 -0.00187 2.12708 R21 2.30676 -0.00012 0.00000 -0.00045 -0.00045 2.30630 R22 2.66500 0.00011 0.00000 -0.00219 -0.00237 2.66263 R23 2.30640 0.00002 0.00000 0.00028 0.00028 2.30668 R24 2.66199 -0.00003 0.00000 0.00337 0.00371 2.66570 A1 2.06098 0.00037 0.00000 0.00759 0.00703 2.06800 A2 2.10655 -0.00006 0.00000 0.00309 0.00315 2.10969 A3 2.10462 -0.00029 0.00000 -0.01473 -0.01457 2.09004 A4 1.63727 0.00037 0.00000 -0.02975 -0.02974 1.60753 A5 2.10129 -0.00012 0.00000 0.00573 0.00610 2.10739 A6 2.08611 -0.00003 0.00000 0.01178 0.01135 2.09747 A7 1.68504 -0.00018 0.00000 0.04006 0.04040 1.72544 A8 1.72119 0.00023 0.00000 0.02315 0.02327 1.74445 A9 2.03363 -0.00001 0.00000 -0.02933 -0.02974 2.00388 A10 2.10359 0.00006 0.00000 -0.00507 -0.00477 2.09882 A11 2.08790 -0.00001 0.00000 -0.00236 -0.00308 2.08483 A12 2.01826 -0.00003 0.00000 0.01206 0.01239 2.03065 A13 2.06164 -0.00011 0.00000 -0.00655 -0.00685 2.05479 A14 2.10063 0.00003 0.00000 0.00519 0.00524 2.10587 A15 2.10673 0.00010 0.00000 0.00482 0.00488 2.11161 A16 1.53497 -0.00018 0.00000 0.05666 0.05779 1.59276 A17 1.86907 0.00161 0.00000 0.01714 0.01677 1.88584 A18 1.77656 -0.00095 0.00000 -0.07584 -0.07503 1.70153 A19 2.21103 -0.00033 0.00000 -0.04176 -0.04226 2.16877 A20 2.09110 0.00037 0.00000 0.03834 0.03992 2.13101 A21 1.86628 -0.00031 0.00000 0.00039 -0.00058 1.86571 A22 2.19763 -0.00007 0.00000 -0.00157 -0.00118 2.19645 A23 1.86804 -0.00010 0.00000 -0.00201 -0.00295 1.86508 A24 2.09887 0.00019 0.00000 0.00747 0.00801 2.10689 A25 1.92337 -0.00003 0.00000 -0.00300 -0.00264 1.92073 A26 1.98477 -0.00039 0.00000 -0.00785 -0.00907 1.97570 A27 1.87150 0.00024 0.00000 0.00830 0.00886 1.88036 A28 1.91918 0.00033 0.00000 0.00440 0.00475 1.92393 A29 1.85531 -0.00005 0.00000 -0.00612 -0.00635 1.84896 A30 1.97695 0.00019 0.00000 0.00796 0.00607 1.98302 A31 1.92735 -0.00009 0.00000 -0.00786 -0.00735 1.92000 A32 1.87221 -0.00004 0.00000 0.00428 0.00471 1.87692 A33 1.92643 -0.00008 0.00000 -0.01289 -0.01226 1.91417 A34 1.90080 -0.00003 0.00000 0.00898 0.00941 1.91021 A35 1.85507 0.00004 0.00000 -0.00008 -0.00027 1.85479 A36 2.35477 -0.00011 0.00000 -0.00306 -0.00232 2.35246 A37 1.90417 0.00010 0.00000 0.00048 -0.00138 1.90279 A38 2.02418 0.00001 0.00000 0.00289 0.00362 2.02780 A39 2.35144 0.00010 0.00000 0.00521 0.00539 2.35683 A40 1.90330 -0.00015 0.00000 -0.00071 -0.00130 1.90200 A41 2.02843 0.00004 0.00000 -0.00441 -0.00422 2.02421 A42 1.88238 0.00047 0.00000 0.00536 0.00378 1.88616 A43 3.85628 -0.00015 0.00000 0.00045 -0.00021 3.85606 A44 2.10699 -0.00018 0.00000 0.00654 0.00645 2.11344 D1 -1.17282 -0.00067 0.00000 -0.04758 -0.04751 -1.22032 D2 -2.91597 -0.00067 0.00000 -0.07742 -0.07773 -2.99370 D3 0.60983 -0.00019 0.00000 -0.03603 -0.03613 0.57370 D4 1.81054 -0.00052 0.00000 -0.07772 -0.07768 1.73286 D5 0.06739 -0.00052 0.00000 -0.10756 -0.10791 -0.04052 D6 -2.69000 -0.00004 0.00000 -0.06617 -0.06631 -2.75630 D7 0.00598 0.00006 0.00000 -0.00190 -0.00195 0.00403 D8 2.96872 0.00019 0.00000 0.02017 0.02027 2.98899 D9 -2.97756 -0.00011 0.00000 0.02652 0.02623 -2.95133 D10 -0.01483 0.00002 0.00000 0.04860 0.04845 0.03362 D11 -1.28202 0.00059 0.00000 0.18273 0.18160 -1.10042 D12 0.95035 0.00050 0.00000 0.16211 0.16279 1.11314 D13 2.90596 0.00033 0.00000 0.13697 0.13681 3.04276 D14 0.83334 0.00051 0.00000 0.18926 0.18795 1.02129 D15 3.06571 0.00041 0.00000 0.16865 0.16914 -3.04834 D16 -1.26187 0.00024 0.00000 0.14351 0.14316 -1.11871 D17 2.89561 0.00051 0.00000 0.17319 0.17287 3.06848 D18 -1.15520 0.00041 0.00000 0.15258 0.15405 -1.00115 D19 0.80041 0.00024 0.00000 0.12743 0.12807 0.92848 D20 -0.60273 -0.00014 0.00000 0.08819 0.08836 -0.51437 D21 -2.77352 -0.00010 0.00000 0.10536 0.10567 -2.66785 D22 1.49525 -0.00009 0.00000 0.10716 0.10720 1.60246 D23 1.13184 0.00043 0.00000 0.06999 0.07023 1.20207 D24 -1.03896 0.00046 0.00000 0.08716 0.08755 -0.95141 D25 -3.05337 0.00048 0.00000 0.08896 0.08908 -2.96429 D26 2.90855 0.00035 0.00000 0.12089 0.12051 3.02906 D27 0.73775 0.00038 0.00000 0.13805 0.13783 0.87558 D28 -1.27666 0.00040 0.00000 0.13985 0.13936 -1.13729 D29 2.96302 -0.00026 0.00000 -0.03898 -0.03885 2.92418 D30 0.00094 -0.00038 0.00000 -0.06117 -0.06118 -0.06024 D31 -0.59826 -0.00020 0.00000 -0.02355 -0.02344 -0.62170 D32 2.72284 -0.00032 0.00000 -0.04574 -0.04577 2.67707 D33 2.71712 -0.00014 0.00000 0.07356 0.07337 2.79049 D34 0.55316 -0.00026 0.00000 0.07590 0.07581 0.62897 D35 -1.55383 -0.00009 0.00000 0.06936 0.06936 -1.48447 D36 -0.82438 -0.00007 0.00000 0.08447 0.08437 -0.74001 D37 -2.98834 -0.00018 0.00000 0.08680 0.08681 -2.90153 D38 1.18786 -0.00001 0.00000 0.08026 0.08036 1.26822 D39 -1.73074 -0.00071 0.00000 -0.12661 -0.12629 -1.85703 D40 1.92127 -0.00082 0.00000 -0.13657 -0.13636 1.78491 D41 0.02337 0.00022 0.00000 -0.05634 -0.05699 -0.03362 D42 -2.60781 0.00012 0.00000 -0.06631 -0.06706 -2.67487 D43 2.65907 -0.00020 0.00000 -0.04844 -0.04844 2.61063 D44 0.02789 -0.00030 0.00000 -0.05840 -0.05851 -0.03062 D45 1.13635 -0.00034 0.00000 0.14507 0.14452 1.28087 D46 -1.99198 -0.00073 0.00000 0.11287 0.11209 -1.87989 D47 -0.51193 0.00033 0.00000 0.11328 0.11318 -0.39876 D48 2.64292 -0.00006 0.00000 0.08108 0.08075 2.72367 D49 3.09406 0.00094 0.00000 0.13271 0.13292 -3.05620 D50 -0.03427 0.00055 0.00000 0.10051 0.10049 0.06622 D51 3.13343 -0.00009 0.00000 -0.02562 -0.02559 3.10784 D52 -0.01292 -0.00004 0.00000 -0.00165 -0.00157 -0.01449 D53 0.46765 -0.00011 0.00000 -0.03196 -0.03205 0.43561 D54 -2.67869 -0.00005 0.00000 -0.00799 -0.00802 -2.68672 D55 0.03209 0.00005 0.00000 -0.10254 -0.10256 -0.07047 D56 2.20338 0.00001 0.00000 -0.11697 -0.11719 2.08620 D57 -2.04954 0.00000 0.00000 -0.11912 -0.11904 -2.16858 D58 -2.13413 0.00012 0.00000 -0.09622 -0.09610 -2.23023 D59 0.03716 0.00009 0.00000 -0.11066 -0.11073 -0.07357 D60 2.06742 0.00008 0.00000 -0.11281 -0.11258 1.95485 D61 0.02609 -0.00056 0.00000 -0.10122 -0.10150 -0.07541 D62 -3.10506 -0.00086 0.00000 -0.12653 -0.12710 3.05102 D63 -0.00862 0.00038 0.00000 0.06471 0.06474 0.05612 D64 3.12920 0.00043 0.00000 0.08372 0.08365 -3.07033 Item Value Threshold Converged? Maximum Force 0.003068 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.447078 0.001800 NO RMS Displacement 0.131256 0.001200 NO Predicted change in Energy=-1.569404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285157 0.959827 -0.456954 2 6 0 1.268023 1.408922 0.364890 3 6 0 1.570712 -1.261712 0.059867 4 6 0 2.451399 -0.416083 -0.619038 5 1 0 2.834483 1.656191 -1.107059 6 1 0 3.150169 -0.811566 -1.369439 7 6 0 -0.242775 0.770955 -1.023531 8 1 0 0.124253 1.467318 -1.779980 9 6 0 -0.168946 -0.641479 -1.135232 10 1 0 0.229060 -1.195835 -1.988279 11 1 0 1.526335 -2.334996 -0.190946 12 1 0 1.013383 2.480649 0.412367 13 6 0 1.089728 -0.881510 1.406962 14 1 0 0.146081 -1.442553 1.652090 15 6 0 0.867484 0.616517 1.563776 16 1 0 -0.211311 0.815266 1.813736 17 6 0 -1.424743 1.075905 -0.177191 18 6 0 -1.281608 -1.197198 -0.320781 19 8 0 -1.989751 2.099099 0.173978 20 8 0 -1.703062 -2.318234 -0.084947 21 8 0 -1.988400 -0.132874 0.277158 22 1 0 1.860479 -1.227326 2.158138 23 1 0 1.468477 0.995158 2.436945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382633 0.000000 3 C 2.390140 2.704985 0.000000 4 C 1.395362 2.387287 1.397000 0.000000 5 H 1.099691 2.163694 3.387181 2.163155 0.000000 6 H 2.172259 3.388353 2.177207 1.098994 2.501665 7 C 2.597522 2.148773 2.931591 2.971742 3.203145 8 H 2.584076 2.431479 3.595120 3.211011 2.798900 9 C 3.007801 2.918800 2.199855 2.680200 3.781623 10 H 3.349533 3.660820 2.449341 2.724266 3.962175 11 H 3.391523 3.793758 1.103093 2.172839 4.298847 12 H 2.164724 1.102585 3.800018 3.394517 2.510935 13 C 2.879887 2.522653 1.480055 2.485044 3.975475 14 H 3.846445 3.323635 2.144167 3.395019 4.943948 15 C 2.492189 1.491866 2.506794 2.887858 3.476114 16 H 3.377763 2.154069 3.250462 3.811120 4.302914 17 C 3.722243 2.766900 3.807020 4.176809 4.397999 18 C 4.170505 3.709801 2.878330 3.825498 5.069740 19 O 4.468876 3.335548 4.897445 5.165155 5.011034 20 O 5.175902 4.787629 3.443081 4.600324 6.118013 21 O 4.471711 3.604042 3.740156 4.538192 5.327008 22 H 3.435505 3.242923 2.118464 2.952966 4.463728 23 H 3.007135 2.122450 3.279392 3.506675 3.855244 6 7 8 9 10 6 H 0.000000 7 C 3.759799 0.000000 8 H 3.810252 1.091717 0.000000 9 C 3.331712 1.418767 2.224565 0.000000 10 H 3.010565 2.240899 2.673341 1.092432 0.000000 11 H 2.519230 3.670134 4.352982 2.575588 2.492191 12 H 4.310379 2.561794 2.573670 3.679762 4.460358 13 C 3.458137 3.226996 4.075013 2.846863 3.516704 14 H 4.307241 3.494249 4.499659 2.917212 3.649663 15 C 3.981686 2.819696 3.529442 3.152997 4.038477 16 H 4.907009 2.837788 3.667775 3.289425 4.323630 17 C 5.090561 1.485373 2.263079 2.333297 3.343038 18 C 4.570453 2.333808 3.347440 1.486664 2.250037 19 O 6.105152 2.499984 2.947221 3.541205 4.522727 20 O 5.241547 3.543511 4.532397 2.503621 2.935225 21 O 5.438455 2.357097 3.354957 2.358800 3.343534 22 H 3.778883 4.305790 5.077831 3.912553 4.455928 23 H 4.536617 3.866981 4.451104 4.256781 5.091091 11 12 13 14 15 11 H 0.000000 12 H 4.880322 0.000000 13 C 2.203760 3.507016 0.000000 14 H 2.469481 4.204836 1.124867 0.000000 15 C 3.496364 2.195910 1.522520 2.183573 0.000000 16 H 4.118534 2.497441 2.176515 2.291639 1.125069 17 C 4.510354 2.874950 3.558591 3.486601 2.914842 18 C 3.032488 4.396709 2.950930 2.447594 3.385220 19 O 5.670734 3.036647 4.459537 4.392026 3.506192 20 O 3.231180 5.536757 3.477017 2.683924 4.235417 21 O 4.173946 3.982397 3.363299 2.856870 3.220721 22 H 2.618546 4.185017 1.130448 1.800435 2.176939 23 H 4.242532 2.552001 2.173982 2.882215 1.125605 16 17 18 19 20 16 H 0.000000 17 C 2.346090 0.000000 18 C 3.122773 2.282127 0.000000 19 O 2.738591 1.220442 3.407613 0.000000 20 O 3.955900 3.406780 1.220640 4.434192 0.000000 21 O 2.533394 1.409003 1.410629 2.234357 2.233458 22 H 2.929695 4.642339 4.002332 5.461343 4.349752 23 H 1.800677 3.900121 4.469278 4.277738 5.234230 21 22 23 21 O 0.000000 22 H 4.421513 0.000000 23 H 4.229318 2.273947 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 -2.247707 -0.845267 -0.601929 2 6 0 -1.275272 -1.372483 0.227582 3 6 0 -1.467003 1.319449 0.044038 4 6 0 -2.356612 0.542254 -0.701733 5 1 0 -2.801662 -1.487852 -1.301600 6 1 0 -3.015402 1.000072 -1.452856 7 6 0 0.302506 -0.729003 -1.081532 8 1 0 -0.065946 -1.373683 -1.881830 9 6 0 0.285654 0.688952 -1.126446 10 1 0 -0.063440 1.298420 -1.963160 11 1 0 -1.374103 2.400874 -0.152698 12 1 0 -1.062907 -2.454419 0.230480 13 6 0 -1.044396 0.857063 1.384995 14 1 0 -0.088652 1.368364 1.685746 15 6 0 -0.883995 -0.654289 1.475286 16 1 0 0.177912 -0.906869 1.747935 17 6 0 1.444220 -1.119979 -0.215529 18 6 0 1.391644 1.161244 -0.252434 19 8 0 1.958608 -2.180088 0.102359 20 8 0 1.847264 2.252402 0.050463 21 8 0 2.038131 0.042789 0.314121 22 1 0 -1.825375 1.196753 2.128361 23 1 0 -1.526690 -1.050138 2.310291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216248 0.8826294 0.6765629 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 470.8595685837 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998140 0.047565 0.000144 -0.038122 Ang= 6.99 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) = -0.492474046224E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 0.010155120 -0.001922920 -0.008116584 2 6 -0.008145554 0.004638871 0.010124160 3 6 0.004899178 -0.001782681 -0.008443023 4 6 -0.002947090 -0.005553896 0.000752594 5 1 0.001114566 0.000909790 0.000535951 6 1 -0.000720024 -0.000024077 -0.000613305 7 6 -0.000033655 -0.010995992 -0.003659223 8 1 -0.001431284 0.002095981 0.000319522 9 6 0.001816429 0.008127659 0.002652364 10 1 0.000782109 0.000090842 0.001292025 11 1 0.000285324 0.000518490 0.000391954 12 1 -0.000854211 0.000547317 -0.001438714 13 6 -0.002510570 0.000866407 0.006338481 14 1 -0.000277176 0.000817878 0.000319020 15 6 -0.000293174 -0.000417762 0.001302751 16 1 0.000897646 0.000227255 0.001163285 17 6 -0.001283211 0.000398448 -0.001037923 18 6 0.000698103 0.000517029 -0.000658303 19 8 0.000290190 0.000330753 0.001011284 20 8 0.000653667 0.000265704 0.000574099 21 8 -0.002110207 -0.000313614 -0.000770600 22 1 -0.001236992 0.001074121 -0.001872864 23 1 0.000250817 -0.000415603 -0.000166948 ------------------------------------------------------------------- Cartesian Forces: Max 0.010995992 RMS 0.003400720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013672752 RMS 0.002006738 Search for a saddle point. Step number 35 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 20 21 22 24 25 26 28 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23841 0.00252 0.00538 0.00835 0.00940 Eigenvalues --- 0.01132 0.01136 0.01739 0.02138 0.02355 Eigenvalues --- 0.02775 0.02841 0.02988 0.03572 0.03801 Eigenvalues --- 0.04110 0.04177 0.04309 0.05004 0.05283 Eigenvalues --- 0.05513 0.06941 0.07390 0.08310 0.08610 Eigenvalues --- 0.08906 0.09272 0.10046 0.10439 0.10578 Eigenvalues --- 0.11443 0.13115 0.14870 0.16403 0.17116 Eigenvalues --- 0.19658 0.19911 0.21276 0.25782 0.28862 Eigenvalues --- 0.29357 0.30618 0.31441 0.31456 0.32396 Eigenvalues --- 0.32511 0.32859 0.35512 0.36142 0.36716 Eigenvalues --- 0.37011 0.39968 0.41352 0.42747 0.43126 Eigenvalues --- 0.46122 0.49626 0.50946 0.61253 0.69679 Eigenvalues --- 0.77028 1.19012 1.20279 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D34 D25 1 -0.62455 -0.21158 0.19976 0.16343 -0.16287 R12 A7 D24 D31 D35 1 0.15613 0.15421 -0.15225 -0.15012 0.14826 RFO step: Lambda0=4.995920795D-05 Lambda=-2.25560745D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05023936 RMS(Int)= 0.00085999 Iteration 2 RMS(Cart)= 0.00126704 RMS(Int)= 0.00011280 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00011280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61280 0.01367 0.00000 0.02419 0.02421 2.63701 R2 2.63685 0.00380 0.00000 0.00327 0.00333 2.64018 R3 2.07811 0.00082 0.00000 -0.00037 -0.00037 2.07775 R4 4.06059 0.00046 0.00000 0.03868 0.03868 4.09927 R5 2.08358 0.00067 0.00000 -0.00006 -0.00006 2.08352 R6 2.81922 0.00079 0.00000 -0.00191 -0.00196 2.81726 R7 2.63995 -0.00271 0.00000 -0.00600 -0.00596 2.63399 R8 2.08454 -0.00061 0.00000 -0.00208 -0.00208 2.08247 R9 2.79690 0.00779 0.00000 0.01870 0.01870 2.81560 R10 2.07680 -0.00003 0.00000 0.00083 0.00083 2.07763 R11 2.06305 0.00063 0.00000 0.00188 0.00188 2.06492 R12 2.68108 -0.00825 0.00000 -0.01848 -0.01851 2.66257 R13 2.80695 0.00152 0.00000 0.00652 0.00642 2.81337 R14 2.06440 -0.00077 0.00000 0.00005 0.00005 2.06445 R15 2.80939 -0.00035 0.00000 0.00254 0.00262 2.81201 R16 2.12569 -0.00011 0.00000 -0.00238 -0.00238 2.12331 R17 2.87715 0.00026 0.00000 -0.00075 -0.00081 2.87633 R18 2.13624 -0.00242 0.00000 -0.00846 -0.00846 2.12778 R19 2.12607 -0.00056 0.00000 -0.00198 -0.00198 2.12410 R20 2.12708 -0.00014 0.00000 0.00059 0.00059 2.12767 R21 2.30630 0.00043 0.00000 -0.00005 -0.00005 2.30625 R22 2.66263 -0.00017 0.00000 0.00162 0.00159 2.66422 R23 2.30668 -0.00036 0.00000 -0.00030 -0.00030 2.30638 R24 2.66570 -0.00021 0.00000 -0.00195 -0.00187 2.66383 A1 2.06800 -0.00183 0.00000 -0.00619 -0.00629 2.06172 A2 2.10969 0.00066 0.00000 -0.00284 -0.00283 2.10687 A3 2.09004 0.00109 0.00000 0.01099 0.01103 2.10107 A4 1.60753 -0.00272 0.00000 0.00608 0.00608 1.61361 A5 2.10739 0.00033 0.00000 -0.00942 -0.00939 2.09800 A6 2.09747 -0.00026 0.00000 -0.00563 -0.00571 2.09176 A7 1.72544 0.00140 0.00000 -0.01190 -0.01188 1.71356 A8 1.74445 0.00064 0.00000 -0.00204 -0.00204 1.74241 A9 2.00388 0.00024 0.00000 0.01770 0.01775 2.02163 A10 2.09882 -0.00038 0.00000 0.00590 0.00598 2.10480 A11 2.08483 0.00032 0.00000 0.00253 0.00236 2.08718 A12 2.03065 0.00008 0.00000 -0.00743 -0.00735 2.02329 A13 2.05479 0.00069 0.00000 0.00662 0.00655 2.06135 A14 2.10587 -0.00015 0.00000 -0.00501 -0.00499 2.10088 A15 2.11161 -0.00053 0.00000 -0.00277 -0.00274 2.10887 A16 1.59276 0.00093 0.00000 -0.02295 -0.02256 1.57019 A17 1.88584 -0.00618 0.00000 -0.01528 -0.01530 1.87054 A18 1.70153 0.00382 0.00000 0.03202 0.03224 1.73377 A19 2.16877 0.00147 0.00000 0.03070 0.03060 2.19936 A20 2.13101 -0.00180 0.00000 -0.02926 -0.02901 2.10200 A21 1.86571 0.00096 0.00000 0.00173 0.00163 1.86734 A22 2.19645 0.00016 0.00000 0.00356 0.00365 2.20010 A23 1.86508 0.00078 0.00000 0.00291 0.00271 1.86779 A24 2.10689 -0.00094 0.00000 -0.00474 -0.00462 2.10226 A25 1.92073 0.00041 0.00000 0.00409 0.00416 1.92489 A26 1.97570 0.00169 0.00000 0.00537 0.00514 1.98084 A27 1.88036 -0.00104 0.00000 -0.00793 -0.00782 1.87254 A28 1.92393 -0.00158 0.00000 -0.00324 -0.00319 1.92074 A29 1.84896 0.00055 0.00000 0.00797 0.00793 1.85689 A30 1.98302 -0.00063 0.00000 -0.00108 -0.00143 1.98159 A31 1.92000 0.00071 0.00000 0.00435 0.00444 1.92444 A32 1.87692 0.00019 0.00000 -0.00234 -0.00224 1.87468 A33 1.91417 -0.00045 0.00000 0.00296 0.00306 1.91723 A34 1.91021 0.00060 0.00000 -0.00248 -0.00239 1.90783 A35 1.85479 -0.00039 0.00000 -0.00163 -0.00167 1.85312 A36 2.35246 0.00032 0.00000 0.00122 0.00137 2.35383 A37 1.90279 -0.00032 0.00000 0.00030 -0.00007 1.90272 A38 2.02780 0.00002 0.00000 -0.00133 -0.00117 2.02663 A39 2.35683 -0.00034 0.00000 -0.00315 -0.00312 2.35371 A40 1.90200 0.00059 0.00000 0.00136 0.00125 1.90325 A41 2.02421 -0.00025 0.00000 0.00195 0.00199 2.02620 A42 1.88616 -0.00189 0.00000 -0.00270 -0.00300 1.88316 A43 3.85606 0.00065 0.00000 -0.00256 -0.00269 3.85337 A44 2.11344 0.00023 0.00000 -0.00999 -0.01001 2.10343 D1 -1.22032 0.00157 0.00000 0.02064 0.02065 -1.19968 D2 -2.99370 0.00154 0.00000 0.03239 0.03235 -2.96136 D3 0.57370 0.00064 0.00000 0.02098 0.02094 0.59463 D4 1.73286 0.00118 0.00000 0.03371 0.03369 1.76655 D5 -0.04052 0.00115 0.00000 0.04545 0.04539 0.00487 D6 -2.75630 0.00024 0.00000 0.03404 0.03398 -2.72233 D7 0.00403 -0.00020 0.00000 -0.00833 -0.00837 -0.00434 D8 2.98899 -0.00019 0.00000 -0.01680 -0.01679 2.97219 D9 -2.95133 0.00023 0.00000 -0.01974 -0.01983 -2.97117 D10 0.03362 0.00025 0.00000 -0.02821 -0.02826 0.00537 D11 -1.10042 -0.00096 0.00000 -0.07522 -0.07546 -1.17588 D12 1.11314 -0.00065 0.00000 -0.05574 -0.05552 1.05761 D13 3.04276 0.00028 0.00000 -0.04516 -0.04525 2.99751 D14 1.02129 -0.00098 0.00000 -0.08525 -0.08546 0.93583 D15 -3.04834 -0.00067 0.00000 -0.06577 -0.06553 -3.11387 D16 -1.11871 0.00026 0.00000 -0.05519 -0.05526 -1.17397 D17 3.06848 -0.00017 0.00000 -0.07052 -0.07067 2.99781 D18 -1.00115 0.00014 0.00000 -0.05104 -0.05074 -1.05189 D19 0.92848 0.00107 0.00000 -0.04046 -0.04047 0.88801 D20 -0.51437 0.00015 0.00000 -0.03770 -0.03767 -0.55204 D21 -2.66785 0.00065 0.00000 -0.04412 -0.04406 -2.71191 D22 1.60246 0.00064 0.00000 -0.04316 -0.04315 1.55931 D23 1.20207 -0.00275 0.00000 -0.03322 -0.03321 1.16886 D24 -0.95141 -0.00225 0.00000 -0.03964 -0.03960 -0.99101 D25 -2.96429 -0.00226 0.00000 -0.03868 -0.03869 -3.00298 D26 3.02906 -0.00074 0.00000 -0.04253 -0.04258 2.98649 D27 0.87558 -0.00024 0.00000 -0.04895 -0.04897 0.82662 D28 -1.13729 -0.00025 0.00000 -0.04800 -0.04806 -1.18535 D29 2.92418 0.00086 0.00000 0.01789 0.01790 2.94208 D30 -0.06024 0.00080 0.00000 0.02659 0.02657 -0.03366 D31 -0.62170 0.00094 0.00000 0.01897 0.01899 -0.60271 D32 2.67707 0.00089 0.00000 0.02768 0.02767 2.70474 D33 2.79049 0.00012 0.00000 -0.03241 -0.03241 2.75807 D34 0.62897 0.00064 0.00000 -0.03518 -0.03518 0.59379 D35 -1.48447 0.00041 0.00000 -0.02519 -0.02517 -1.50964 D36 -0.74001 0.00009 0.00000 -0.02845 -0.02847 -0.76848 D37 -2.90153 0.00061 0.00000 -0.03122 -0.03124 -2.93276 D38 1.26822 0.00038 0.00000 -0.02123 -0.02123 1.24699 D39 -1.85703 0.00263 0.00000 0.05421 0.05434 -1.80269 D40 1.78491 0.00287 0.00000 0.05221 0.05228 1.83719 D41 -0.03362 -0.00026 0.00000 0.02776 0.02753 -0.00609 D42 -2.67487 -0.00002 0.00000 0.02575 0.02547 -2.64940 D43 2.61063 0.00038 0.00000 0.02356 0.02359 2.63422 D44 -0.03062 0.00063 0.00000 0.02155 0.02153 -0.00909 D45 1.28087 0.00279 0.00000 -0.05047 -0.05063 1.23025 D46 -1.87989 0.00367 0.00000 -0.03713 -0.03735 -1.91724 D47 -0.39876 -0.00043 0.00000 -0.03779 -0.03785 -0.43660 D48 2.72367 0.00045 0.00000 -0.02445 -0.02457 2.69910 D49 -3.05620 -0.00218 0.00000 -0.05437 -0.05430 -3.11050 D50 0.06622 -0.00129 0.00000 -0.04102 -0.04103 0.02520 D51 3.10784 0.00029 0.00000 0.01577 0.01578 3.12361 D52 -0.01449 0.00025 0.00000 0.00463 0.00465 -0.00983 D53 0.43561 0.00018 0.00000 0.01118 0.01116 0.44676 D54 -2.68672 0.00013 0.00000 0.00003 0.00003 -2.68668 D55 -0.07047 0.00048 0.00000 0.04339 0.04339 -0.02708 D56 2.08620 0.00062 0.00000 0.05056 0.05052 2.13672 D57 -2.16858 0.00023 0.00000 0.04886 0.04888 -2.11970 D58 -2.23023 -0.00009 0.00000 0.03659 0.03662 -2.19361 D59 -0.07357 0.00005 0.00000 0.04376 0.04375 -0.02982 D60 1.95485 -0.00034 0.00000 0.04205 0.04211 1.99695 D61 -0.07541 0.00160 0.00000 0.04423 0.04411 -0.03130 D62 3.05102 0.00230 0.00000 0.05481 0.05462 3.10564 D63 0.05612 -0.00111 0.00000 -0.03049 -0.03049 0.02563 D64 -3.07033 -0.00114 0.00000 -0.03919 -0.03920 -3.10954 Item Value Threshold Converged? Maximum Force 0.013673 0.000450 NO RMS Force 0.002007 0.000300 NO Maximum Displacement 0.145022 0.001800 NO RMS Displacement 0.050353 0.001200 NO Predicted change in Energy=-1.228528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305799 0.943092 -0.467843 2 6 0 1.290284 1.421971 0.360812 3 6 0 1.542067 -1.261802 0.065809 4 6 0 2.433342 -0.439676 -0.621611 5 1 0 2.877380 1.629028 -1.109466 6 1 0 3.110270 -0.854306 -1.382274 7 6 0 -0.261195 0.775230 -1.010411 8 1 0 0.072875 1.518816 -1.738072 9 6 0 -0.144418 -0.622778 -1.141328 10 1 0 0.291076 -1.154947 -1.990212 11 1 0 1.479295 -2.337556 -0.164844 12 1 0 1.047722 2.497400 0.376197 13 6 0 1.057163 -0.855420 1.414763 14 1 0 0.089147 -1.373651 1.653241 15 6 0 0.896211 0.649773 1.573657 16 1 0 -0.162766 0.892009 1.862302 17 6 0 -1.456807 1.034364 -0.161997 18 6 0 -1.259680 -1.227643 -0.363755 19 8 0 -2.026415 2.036013 0.240075 20 8 0 -1.640542 -2.367108 -0.148946 21 8 0 -2.017961 -0.198209 0.229844 22 1 0 1.809391 -1.225736 2.166318 23 1 0 1.542389 1.005579 2.424271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395444 0.000000 3 C 2.393664 2.711652 0.000000 4 C 1.397125 2.395301 1.393846 0.000000 5 H 1.099497 2.173353 3.394293 2.171337 0.000000 6 H 2.171174 3.395900 2.173076 1.099435 2.509105 7 C 2.629071 2.169243 2.925663 2.981223 3.254141 8 H 2.632658 2.428328 3.625513 3.264043 2.876201 9 C 2.984810 2.914755 2.170198 2.635996 3.768674 10 H 3.283060 3.628531 2.409069 2.640830 3.900666 11 H 3.396700 3.800801 1.101993 2.172739 4.310538 12 H 2.170491 1.102551 3.804249 3.397348 2.511754 13 C 2.887549 2.520251 1.489952 2.492695 3.982135 14 H 3.844456 3.305844 2.154861 3.397427 4.941950 15 C 2.498138 1.490831 2.518899 2.892900 3.476078 16 H 3.394996 2.155618 3.282186 3.831838 4.314753 17 C 3.776119 2.823133 3.783850 4.185367 4.476215 18 C 4.175592 3.748036 2.834692 3.784943 5.082511 19 O 4.523682 3.375221 4.862100 5.173101 5.102362 20 O 5.160690 4.817334 3.375917 4.531548 6.107643 21 O 4.525951 3.686004 3.719131 4.538434 5.394155 22 H 3.448048 3.246487 2.117759 2.963065 4.474487 23 H 2.991826 2.120095 3.271599 3.487113 3.828601 6 7 8 9 10 6 H 0.000000 7 C 3.763037 0.000000 8 H 3.870925 1.092709 0.000000 9 C 3.271797 1.408973 2.233774 0.000000 10 H 2.899625 2.233965 2.694475 1.092457 0.000000 11 H 2.518383 3.665205 4.395983 2.555470 2.478386 12 H 4.310482 2.569399 2.525487 3.668731 4.417244 13 C 3.469678 3.206019 4.067700 2.833994 3.502922 14 H 4.314076 3.440272 4.457312 2.903098 3.655592 15 C 3.987711 2.834208 3.521458 3.173868 4.040342 16 H 4.928454 2.876770 3.662118 3.364032 4.386099 17 C 5.090613 1.488773 2.249141 2.329716 3.345228 18 C 4.502580 2.329515 3.347759 1.488049 2.248442 19 O 6.113223 2.503855 2.930457 3.538271 4.530693 20 O 5.136135 3.538221 4.534481 2.503176 2.930996 21 O 5.415546 2.360517 3.345514 2.360198 3.343000 22 H 3.797730 4.287517 5.078613 3.888631 4.425724 23 H 4.517434 3.886260 4.443870 4.267360 5.071619 11 12 13 14 15 11 H 0.000000 12 H 4.884238 0.000000 13 C 2.206826 3.510001 0.000000 14 H 2.483355 4.187451 1.123606 0.000000 15 C 3.505211 2.206941 1.522090 2.179893 0.000000 16 H 4.151599 2.500214 2.177619 2.289188 1.124023 17 C 4.471079 2.950050 3.518167 3.388746 2.949085 18 C 2.962002 4.443825 2.944392 2.430828 3.453423 19 O 5.619793 3.111547 4.387338 4.254227 3.498835 20 O 3.120017 5.582649 3.465256 2.688244 4.301633 21 O 4.118663 4.084867 3.360409 2.801362 3.319233 22 H 2.603732 4.200763 1.125973 1.801213 2.168566 23 H 4.228954 2.581634 2.172065 2.892600 1.125917 16 17 18 19 20 16 H 0.000000 17 C 2.406781 0.000000 18 C 3.263660 2.279527 0.000000 19 O 2.722784 1.220417 3.406457 0.000000 20 O 4.104970 3.406455 1.220482 4.437083 0.000000 21 O 2.700971 1.409847 1.409640 2.234261 2.233842 22 H 2.909755 4.604037 3.977496 5.390995 4.308737 23 H 1.798961 3.960403 4.540040 4.309161 5.303538 21 22 23 21 O 0.000000 22 H 4.410711 0.000000 23 H 4.352093 2.261989 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 -2.288116 -0.756983 -0.647007 2 6 0 -1.336800 -1.371252 0.168429 3 6 0 -1.405330 1.338679 0.100331 4 6 0 -2.321181 0.639266 -0.683790 5 1 0 -2.878142 -1.346272 -1.363596 6 1 0 -2.941473 1.161245 -1.426443 7 6 0 0.302747 -0.715836 -1.091702 8 1 0 -0.050909 -1.371033 -1.891488 9 6 0 0.280543 0.692908 -1.104066 10 1 0 -0.088182 1.323066 -1.916719 11 1 0 -1.265374 2.423497 -0.033725 12 1 0 -1.164236 -2.457922 0.097798 13 6 0 -0.997874 0.787871 1.423414 14 1 0 -0.008237 1.218094 1.736491 15 6 0 -0.939510 -0.732757 1.455698 16 1 0 0.090351 -1.068892 1.755410 17 6 0 1.446983 -1.125367 -0.231788 18 6 0 1.402526 1.153703 -0.242026 19 8 0 1.936042 -2.193352 0.099340 20 8 0 1.847217 2.242812 0.083040 21 8 0 2.070847 0.029236 0.283337 22 1 0 -1.752297 1.142629 2.180254 23 1 0 -1.638283 -1.115366 2.251320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199849 0.8802667 0.6751986 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 470.5343077300 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.014740 0.000608 0.008177 Ang= -1.93 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) = -0.503597255471E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.001062263 -0.000124081 0.000749887 2 6 0.001446615 -0.000371349 0.000085884 3 6 -0.000267922 0.000092774 0.000704582 4 6 0.000415889 0.000530029 -0.000054960 5 1 0.000188580 -0.000002387 0.000233964 6 1 -0.000121373 -0.000031397 -0.000124582 7 6 -0.000552126 0.001000014 0.000280370 8 1 -0.000102014 -0.000021166 0.000086854 9 6 0.000179381 -0.001008276 -0.000310561 10 1 -0.000348324 0.000017559 -0.000420530 11 1 0.000323275 -0.000173766 0.000171593 12 1 -0.000594916 -0.000325867 -0.000187527 13 6 0.000337203 0.000317995 -0.000196209 14 1 -0.000182148 -0.000040961 -0.000079482 15 6 -0.000077938 0.000406603 -0.000799385 16 1 -0.000048452 0.000291265 -0.000010146 17 6 0.000309282 -0.000208949 0.000050550 18 6 -0.000176627 0.000062554 -0.000162005 19 8 0.000146744 0.000013572 0.000158127 20 8 0.000117322 -0.000142991 0.000216714 21 8 -0.000203112 0.000186750 -0.000369860 22 1 0.000031919 -0.000297566 0.000084772 23 1 0.000241005 -0.000170361 -0.000108051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446615 RMS 0.000390767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001167494 RMS 0.000310242 Search for a saddle point. Step number 36 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 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23841 0.00179 0.00744 0.00888 0.01039 Eigenvalues --- 0.01123 0.01203 0.01727 0.02151 0.02426 Eigenvalues --- 0.02757 0.02883 0.02977 0.03569 0.03814 Eigenvalues --- 0.04109 0.04190 0.04301 0.05012 0.05330 Eigenvalues --- 0.05541 0.06996 0.07379 0.08309 0.08609 Eigenvalues --- 0.08881 0.09301 0.10045 0.10435 0.10567 Eigenvalues --- 0.11464 0.13100 0.14891 0.16388 0.17113 Eigenvalues --- 0.19756 0.19966 0.21458 0.25810 0.28901 Eigenvalues --- 0.29419 0.30711 0.31444 0.31469 0.32400 Eigenvalues --- 0.32521 0.32872 0.35551 0.36201 0.36755 Eigenvalues --- 0.37044 0.39991 0.41374 0.42883 0.43327 Eigenvalues --- 0.46150 0.49682 0.51347 0.61445 0.69843 Eigenvalues --- 0.77064 1.19015 1.20282 Eigenvectors required to have negative eigenvalues: R4 D23 D1 D34 D25 1 -0.61244 -0.20969 0.19970 0.16944 -0.15841 R12 D31 A7 D35 D24 1 0.15656 -0.15290 0.15111 0.14833 -0.14811 RFO step: Lambda0=9.736951413D-06 Lambda=-1.93162580D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03450900 RMS(Int)= 0.00044656 Iteration 2 RMS(Cart)= 0.00065981 RMS(Int)= 0.00005728 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 -0.00106 0.00000 -0.00266 -0.00265 2.63436 R2 2.64018 -0.00024 0.00000 -0.00148 -0.00142 2.63876 R3 2.07775 -0.00004 0.00000 -0.00002 -0.00002 2.07773 R4 4.09927 0.00078 0.00000 -0.01077 -0.01077 4.08851 R5 2.08352 -0.00019 0.00000 -0.00101 -0.00101 2.08251 R6 2.81726 -0.00084 0.00000 -0.00407 -0.00411 2.81315 R7 2.63399 0.00022 0.00000 0.00239 0.00244 2.63642 R8 2.08247 0.00012 0.00000 0.00107 0.00107 2.08354 R9 2.81560 -0.00058 0.00000 -0.00173 -0.00173 2.81387 R10 2.07763 0.00002 0.00000 0.00017 0.00017 2.07781 R11 2.06492 -0.00010 0.00000 -0.00045 -0.00045 2.06447 R12 2.66257 0.00096 0.00000 0.00559 0.00559 2.66816 R13 2.81337 -0.00032 0.00000 -0.00196 -0.00197 2.81141 R14 2.06445 0.00018 0.00000 0.00018 0.00018 2.06462 R15 2.81201 0.00004 0.00000 -0.00047 -0.00046 2.81154 R16 2.12331 0.00016 0.00000 0.00154 0.00154 2.12485 R17 2.87633 -0.00015 0.00000 -0.00056 -0.00062 2.87571 R18 2.12778 0.00018 0.00000 0.00100 0.00100 2.12878 R19 2.12410 0.00011 0.00000 0.00040 0.00040 2.12450 R20 2.12767 0.00000 0.00000 0.00091 0.00091 2.12858 R21 2.30625 -0.00001 0.00000 0.00038 0.00038 2.30663 R22 2.66422 -0.00005 0.00000 -0.00101 -0.00102 2.66321 R23 2.30638 0.00014 0.00000 0.00020 0.00020 2.30658 R24 2.66383 0.00010 0.00000 0.00035 0.00035 2.66419 A1 2.06172 0.00029 0.00000 -0.00105 -0.00114 2.06057 A2 2.10687 -0.00016 0.00000 0.00125 0.00129 2.10816 A3 2.10107 -0.00009 0.00000 0.00062 0.00067 2.10173 A4 1.61361 0.00058 0.00000 0.01199 0.01202 1.62564 A5 2.09800 0.00023 0.00000 0.01035 0.01046 2.10846 A6 2.09176 -0.00017 0.00000 -0.00585 -0.00596 2.08579 A7 1.71356 -0.00076 0.00000 -0.01571 -0.01576 1.69780 A8 1.74241 0.00030 0.00000 -0.00087 -0.00087 1.74154 A9 2.02163 -0.00011 0.00000 -0.00268 -0.00267 2.01896 A10 2.10480 0.00008 0.00000 -0.00378 -0.00373 2.10107 A11 2.08718 -0.00014 0.00000 0.00366 0.00352 2.09070 A12 2.02329 0.00004 0.00000 -0.00171 -0.00163 2.02166 A13 2.06135 -0.00014 0.00000 0.00042 0.00037 2.06171 A14 2.10088 0.00011 0.00000 0.00123 0.00126 2.10214 A15 2.10887 0.00004 0.00000 -0.00232 -0.00230 2.10656 A16 1.57019 -0.00032 0.00000 -0.00679 -0.00678 1.56342 A17 1.87054 0.00117 0.00000 0.00832 0.00832 1.87886 A18 1.73377 -0.00064 0.00000 0.00754 0.00753 1.74130 A19 2.19936 -0.00015 0.00000 -0.00258 -0.00256 2.19681 A20 2.10200 0.00011 0.00000 -0.00095 -0.00093 2.10107 A21 1.86734 -0.00007 0.00000 -0.00044 -0.00052 1.86682 A22 2.20010 0.00001 0.00000 -0.00172 -0.00171 2.19838 A23 1.86779 -0.00014 0.00000 -0.00108 -0.00111 1.86668 A24 2.10226 0.00009 0.00000 0.00042 0.00043 2.10270 A25 1.92489 0.00004 0.00000 -0.00125 -0.00117 1.92372 A26 1.98084 -0.00017 0.00000 -0.00042 -0.00068 1.98016 A27 1.87254 -0.00001 0.00000 0.00178 0.00189 1.87443 A28 1.92074 0.00012 0.00000 -0.00079 -0.00073 1.92001 A29 1.85689 -0.00009 0.00000 -0.00374 -0.00379 1.85310 A30 1.98159 0.00035 0.00000 0.00097 0.00061 1.98220 A31 1.92444 -0.00032 0.00000 -0.00183 -0.00174 1.92271 A32 1.87468 -0.00005 0.00000 -0.00285 -0.00276 1.87192 A33 1.91723 0.00024 0.00000 0.00537 0.00549 1.92272 A34 1.90783 -0.00036 0.00000 -0.00546 -0.00536 1.90246 A35 1.85312 0.00012 0.00000 0.00372 0.00368 1.85681 A36 2.35383 -0.00009 0.00000 -0.00097 -0.00094 2.35288 A37 1.90272 0.00010 0.00000 0.00111 0.00106 1.90378 A38 2.02663 -0.00002 0.00000 -0.00014 -0.00012 2.02651 A39 2.35371 0.00001 0.00000 0.00000 0.00000 2.35372 A40 1.90325 -0.00006 0.00000 0.00026 0.00024 1.90349 A41 2.02620 0.00005 0.00000 -0.00023 -0.00023 2.02597 A42 1.88316 0.00017 0.00000 0.00069 0.00064 1.88381 A43 3.85337 -0.00018 0.00000 0.00135 0.00121 3.85459 A44 2.10343 0.00003 0.00000 0.00642 0.00642 2.10986 D1 -1.19968 -0.00066 0.00000 0.00599 0.00598 -1.19369 D2 -2.96136 -0.00015 0.00000 0.01551 0.01545 -2.94590 D3 0.59463 0.00000 0.00000 0.01113 0.01105 0.60569 D4 1.76655 -0.00040 0.00000 0.01131 0.01134 1.77789 D5 0.00487 0.00011 0.00000 0.02083 0.02081 0.02568 D6 -2.72233 0.00026 0.00000 0.01645 0.01641 -2.70592 D7 -0.00434 -0.00008 0.00000 0.00559 0.00559 0.00125 D8 2.97219 0.00000 0.00000 0.00080 0.00084 2.97303 D9 -2.97117 -0.00033 0.00000 0.00022 0.00019 -2.97098 D10 0.00537 -0.00025 0.00000 -0.00457 -0.00456 0.00080 D11 -1.17588 -0.00021 0.00000 -0.03436 -0.03438 -1.21026 D12 1.05761 -0.00022 0.00000 -0.03778 -0.03782 1.01979 D13 2.99751 -0.00020 0.00000 -0.03283 -0.03284 2.96467 D14 0.93583 0.00002 0.00000 -0.02363 -0.02366 0.91216 D15 -3.11387 0.00002 0.00000 -0.02705 -0.02710 -3.14097 D16 -1.17397 0.00003 0.00000 -0.02209 -0.02212 -1.19609 D17 2.99781 -0.00022 0.00000 -0.03095 -0.03089 2.96692 D18 -1.05189 -0.00022 0.00000 -0.03438 -0.03432 -1.08621 D19 0.88801 -0.00021 0.00000 -0.02942 -0.02934 0.85867 D20 -0.55204 -0.00006 0.00000 -0.03947 -0.03947 -0.59151 D21 -2.71191 -0.00038 0.00000 -0.04584 -0.04580 -2.75771 D22 1.55931 -0.00032 0.00000 -0.04772 -0.04773 1.51157 D23 1.16886 0.00076 0.00000 -0.02736 -0.02737 1.14149 D24 -0.99101 0.00044 0.00000 -0.03373 -0.03371 -1.02472 D25 -3.00298 0.00049 0.00000 -0.03561 -0.03564 -3.03862 D26 2.98649 0.00001 0.00000 -0.04672 -0.04673 2.93976 D27 0.82662 -0.00030 0.00000 -0.05309 -0.05307 0.77355 D28 -1.18535 -0.00025 0.00000 -0.05497 -0.05500 -1.24035 D29 2.94208 0.00014 0.00000 0.01034 0.01039 2.95247 D30 -0.03366 0.00006 0.00000 0.01479 0.01480 -0.01886 D31 -0.60271 0.00009 0.00000 0.00478 0.00485 -0.59785 D32 2.70474 0.00000 0.00000 0.00923 0.00926 2.71400 D33 2.75807 -0.00009 0.00000 -0.03571 -0.03573 2.72234 D34 0.59379 -0.00015 0.00000 -0.03339 -0.03336 0.56043 D35 -1.50964 -0.00018 0.00000 -0.03981 -0.03979 -1.54943 D36 -0.76848 -0.00013 0.00000 -0.04156 -0.04157 -0.81005 D37 -2.93276 -0.00019 0.00000 -0.03924 -0.03920 -2.97196 D38 1.24699 -0.00022 0.00000 -0.04566 -0.04563 1.20136 D39 -1.80269 -0.00044 0.00000 0.02321 0.02321 -1.77948 D40 1.83719 -0.00037 0.00000 0.02787 0.02787 1.86506 D41 -0.00609 0.00003 0.00000 0.01974 0.01974 0.01365 D42 -2.64940 0.00009 0.00000 0.02441 0.02440 -2.62500 D43 2.63422 -0.00016 0.00000 0.01156 0.01156 2.64577 D44 -0.00909 -0.00009 0.00000 0.01622 0.01622 0.00713 D45 1.23025 -0.00074 0.00000 -0.03343 -0.03343 1.19682 D46 -1.91724 -0.00091 0.00000 -0.03262 -0.03262 -1.94986 D47 -0.43660 0.00000 0.00000 -0.02977 -0.02977 -0.46638 D48 2.69910 -0.00017 0.00000 -0.02896 -0.02897 2.67013 D49 -3.11050 0.00025 0.00000 -0.02156 -0.02156 -3.13206 D50 0.02520 0.00009 0.00000 -0.02075 -0.02075 0.00444 D51 3.12361 0.00014 0.00000 -0.00223 -0.00223 3.12139 D52 -0.00983 0.00007 0.00000 -0.00665 -0.00666 -0.01649 D53 0.44676 0.00022 0.00000 0.00282 0.00282 0.44959 D54 -2.68668 0.00015 0.00000 -0.00160 -0.00160 -2.68829 D55 -0.02708 0.00006 0.00000 0.04688 0.04687 0.01979 D56 2.13672 0.00007 0.00000 0.04932 0.04927 2.18599 D57 -2.11970 0.00014 0.00000 0.05372 0.05373 -2.06597 D58 -2.19361 0.00004 0.00000 0.04944 0.04947 -2.14414 D59 -0.02982 0.00005 0.00000 0.05188 0.05187 0.02206 D60 1.99695 0.00013 0.00000 0.05628 0.05633 2.05328 D61 -0.03130 -0.00005 0.00000 0.01650 0.01652 -0.01479 D62 3.10564 -0.00018 0.00000 0.01714 0.01715 3.12279 D63 0.02563 -0.00001 0.00000 -0.00639 -0.00637 0.01925 D64 -3.10954 -0.00007 0.00000 -0.00988 -0.00987 -3.11941 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.136630 0.001800 NO RMS Displacement 0.034512 0.001200 NO Predicted change in Energy=-9.759380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312590 0.938567 -0.473859 2 6 0 1.298064 1.429632 0.346476 3 6 0 1.531656 -1.256726 0.077423 4 6 0 2.433537 -0.445687 -0.611945 5 1 0 2.892623 1.615081 -1.117879 6 1 0 3.110484 -0.873374 -1.365462 7 6 0 -0.267248 0.774943 -0.995952 8 1 0 0.045633 1.533154 -1.717557 9 6 0 -0.138053 -0.622004 -1.155303 10 1 0 0.302568 -1.131555 -2.015465 11 1 0 1.474771 -2.336403 -0.138685 12 1 0 1.042019 2.501489 0.347262 13 6 0 1.030858 -0.835467 1.414945 14 1 0 0.040213 -1.322008 1.629939 15 6 0 0.914268 0.673854 1.570239 16 1 0 -0.128324 0.951537 1.886150 17 6 0 -1.454969 1.004978 -0.130072 18 6 0 -1.252362 -1.250206 -0.395539 19 8 0 -2.018560 1.993164 0.312376 20 8 0 -1.627033 -2.396443 -0.206862 21 8 0 -2.016150 -0.238887 0.222097 22 1 0 1.750026 -1.234355 2.184811 23 1 0 1.598015 1.011157 2.399389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394043 0.000000 3 C 2.394385 2.709884 0.000000 4 C 1.396372 2.392632 1.395135 0.000000 5 H 1.099487 2.172866 3.395328 2.171058 0.000000 6 H 2.171341 3.394029 2.172918 1.099528 2.510213 7 C 2.637218 2.163546 2.918196 2.988584 3.271923 8 H 2.653190 2.416512 3.635058 3.292457 2.910615 9 C 2.984192 2.920100 2.170349 2.634274 3.767088 10 H 3.271413 3.623459 2.430330 2.642217 3.880471 11 H 3.397015 3.801267 1.102562 2.172100 4.310842 12 H 2.175159 1.102016 3.799571 3.397388 2.521328 13 C 2.890953 2.518670 1.489034 2.495540 3.985794 14 H 3.834040 3.286486 2.153827 3.394405 4.930846 15 C 2.490726 1.488656 2.517301 2.885043 3.467820 16 H 3.395272 2.152616 3.302037 3.841333 4.311682 17 C 3.783795 2.826061 3.752104 4.178170 4.499949 18 C 4.183987 3.773167 2.823915 3.778880 5.090437 19 O 4.526500 3.364331 4.818819 5.159799 5.129161 20 O 5.168579 4.847806 3.370028 4.523026 6.111429 21 O 4.539685 3.712605 3.693758 4.531898 5.415606 22 H 3.479453 3.268114 2.118790 2.985135 4.509166 23 H 2.961662 2.116494 3.246417 3.447989 3.796303 6 7 8 9 10 6 H 0.000000 7 C 3.776581 0.000000 8 H 3.912629 1.092470 0.000000 9 C 3.265019 1.411930 2.234855 0.000000 10 H 2.893710 2.235806 2.693592 1.092550 0.000000 11 H 2.514159 3.667426 4.416871 2.563958 2.519529 12 H 4.312966 2.549385 2.488762 3.661486 4.396393 13 C 3.472311 3.176621 4.048901 2.831624 3.519344 14 H 4.312803 3.374469 4.399740 2.877388 3.659791 15 C 3.979399 2.826930 3.507496 3.196124 4.060905 16 H 4.938943 2.890847 3.654483 3.424407 4.443820 17 C 5.088984 1.487732 2.247417 2.330759 3.347897 18 C 4.485218 2.330703 3.343593 1.487805 2.248565 19 O 6.110587 2.502574 2.931404 3.539702 4.535454 20 O 5.109418 3.539685 4.530093 2.503045 2.931611 21 O 5.404192 2.360117 3.339661 2.360351 3.343649 22 H 3.819108 4.268949 5.078636 3.885380 4.443875 23 H 4.473603 3.881152 4.430758 4.279835 5.075464 11 12 13 14 15 11 H 0.000000 12 H 4.881457 0.000000 13 C 2.205365 3.503619 0.000000 14 H 2.492987 4.155479 1.124421 0.000000 15 C 3.506599 2.202781 1.521762 2.179680 0.000000 16 H 4.180959 2.477949 2.181540 2.294135 1.124235 17 C 4.443904 2.949973 3.457405 3.278426 2.934959 18 C 2.946703 4.459950 2.943290 2.403845 3.501511 19 O 5.581395 3.102701 4.302994 4.118845 3.453154 20 O 3.103134 5.605410 3.483000 2.703323 4.363831 21 O 4.088553 4.108250 3.326116 2.717314 3.352302 22 H 2.586292 4.223079 1.126503 1.799730 2.171970 23 H 4.202758 2.596430 2.168137 2.909031 1.126398 16 17 18 19 20 16 H 0.000000 17 C 2.414124 0.000000 18 C 3.364111 2.279776 0.000000 19 O 2.671094 1.220617 3.407000 0.000000 20 O 4.223245 3.406636 1.220588 4.437516 0.000000 21 O 2.783894 1.409308 1.409827 2.233877 2.233935 22 H 2.897502 4.543709 3.958888 5.303313 4.298264 23 H 1.802003 3.964709 4.588032 4.289472 5.367049 21 22 23 21 O 0.000000 22 H 4.362027 0.000000 23 H 4.400613 2.260858 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 -2.318790 -0.657960 -0.673256 2 6 0 -1.389579 -1.343497 0.107744 3 6 0 -1.347763 1.365545 0.160779 4 6 0 -2.297840 0.737977 -0.645393 5 1 0 -2.937340 -1.190869 -1.409650 6 1 0 -2.900138 1.318556 -1.358924 7 6 0 0.282752 -0.698034 -1.103709 8 1 0 -0.075183 -1.329744 -1.919990 9 6 0 0.297562 0.713796 -1.095621 10 1 0 -0.057600 1.363707 -1.898828 11 1 0 -1.176890 2.451705 0.078917 12 1 0 -1.240244 -2.428440 -0.014883 13 6 0 -0.942385 0.740298 1.449948 14 1 0 0.082278 1.094335 1.748355 15 6 0 -0.980608 -0.780760 1.423862 16 1 0 0.016799 -1.198800 1.730987 17 6 0 1.408081 -1.148806 -0.241278 18 6 0 1.438231 1.130765 -0.236218 19 8 0 1.854537 -2.234683 0.092570 20 8 0 1.916141 2.202399 0.099993 21 8 0 2.074782 -0.019098 0.273909 22 1 0 -1.647883 1.116753 2.243398 23 1 0 -1.725447 -1.142087 2.187689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211185 0.8820870 0.6758819 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 470.6974221854 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.013229 -0.000803 0.014805 Ang= -2.28 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) = -0.503933686334E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000932906 -0.000612092 -0.001286738 2 6 -0.001618569 0.000340848 -0.000036836 3 6 -0.000401648 -0.000250157 -0.001103919 4 6 0.000012349 0.000324103 0.000010275 5 1 0.000056617 -0.000006871 0.000016466 6 1 0.000088981 0.000057621 0.000092335 7 6 0.001043290 -0.000688516 0.000031948 8 1 -0.000035623 0.000066591 -0.000239487 9 6 0.000601794 0.000569339 0.000811888 10 1 -0.000094187 0.000056024 0.000042485 11 1 -0.000155569 0.000177198 -0.000091950 12 1 0.000526927 0.000358324 -0.000205604 13 6 -0.000317123 -0.000303326 0.000482495 14 1 0.000165500 0.000037626 0.000092967 15 6 -0.000012757 -0.000276276 0.001456316 16 1 0.000171312 -0.000306471 0.000180146 17 6 -0.000540755 0.000142127 -0.000346871 18 6 -0.000110542 -0.000073993 -0.000098321 19 8 -0.000025065 0.000003155 0.000101926 20 8 0.000067826 0.000071856 0.000049817 21 8 -0.000086507 -0.000154005 0.000085775 22 1 -0.000053495 0.000309615 -0.000162392 23 1 -0.000215661 0.000157279 0.000117278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618569 RMS 0.000454534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345012 RMS 0.000356572 Search for a saddle point. Step number 37 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 12 18 20 21 22 23 24 27 28 29 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23322 0.00275 0.00617 0.00867 0.01002 Eigenvalues --- 0.01112 0.01268 0.01672 0.02092 0.02503 Eigenvalues --- 0.02753 0.02998 0.03187 0.03607 0.03846 Eigenvalues --- 0.04112 0.04244 0.04303 0.04994 0.05334 Eigenvalues --- 0.05649 0.07002 0.07401 0.08311 0.08615 Eigenvalues --- 0.08890 0.09224 0.10051 0.10427 0.10600 Eigenvalues --- 0.11443 0.13091 0.14910 0.16374 0.17103 Eigenvalues --- 0.19711 0.19967 0.21622 0.25837 0.28862 Eigenvalues --- 0.29483 0.30782 0.31446 0.31472 0.32401 Eigenvalues --- 0.32520 0.32881 0.35508 0.36253 0.36780 Eigenvalues --- 0.37000 0.39911 0.41365 0.42850 0.43275 Eigenvalues --- 0.46017 0.49632 0.51581 0.61375 0.69904 Eigenvalues --- 0.77062 1.19016 1.20280 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D25 1 -0.62410 -0.21267 0.19086 0.16198 -0.15954 D34 D31 A7 D24 D35 1 0.15612 -0.15322 0.15178 -0.14839 0.14253 RFO step: Lambda0=2.129046331D-05 Lambda=-7.78354198D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01451300 RMS(Int)= 0.00007557 Iteration 2 RMS(Cart)= 0.00011841 RMS(Int)= 0.00001022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63436 0.00127 0.00000 0.00073 0.00073 2.63509 R2 2.63876 -0.00052 0.00000 0.00039 0.00040 2.63916 R3 2.07773 0.00002 0.00000 -0.00002 -0.00002 2.07771 R4 4.08851 -0.00086 0.00000 0.01296 0.01296 4.10147 R5 2.08251 0.00023 0.00000 0.00048 0.00048 2.08298 R6 2.81315 0.00135 0.00000 0.00233 0.00232 2.81547 R7 2.63642 0.00016 0.00000 -0.00087 -0.00087 2.63556 R8 2.08354 -0.00015 0.00000 -0.00057 -0.00057 2.08297 R9 2.81387 0.00092 0.00000 0.00160 0.00160 2.81546 R10 2.07781 -0.00003 0.00000 -0.00014 -0.00014 2.07767 R11 2.06447 0.00019 0.00000 0.00027 0.00027 2.06474 R12 2.66816 -0.00060 0.00000 -0.00296 -0.00296 2.66520 R13 2.81141 0.00041 0.00000 0.00094 0.00094 2.81235 R14 2.06462 -0.00010 0.00000 0.00009 0.00009 2.06471 R15 2.81154 0.00007 0.00000 0.00072 0.00072 2.81227 R16 2.12485 -0.00014 0.00000 -0.00079 -0.00079 2.12406 R17 2.87571 0.00019 0.00000 0.00070 0.00069 2.87640 R18 2.12878 -0.00025 0.00000 -0.00067 -0.00067 2.12811 R19 2.12450 -0.00018 0.00000 -0.00046 -0.00046 2.12404 R20 2.12858 0.00000 0.00000 -0.00046 -0.00046 2.12813 R21 2.30663 0.00005 0.00000 -0.00015 -0.00015 2.30648 R22 2.66321 0.00011 0.00000 0.00067 0.00067 2.66387 R23 2.30658 -0.00008 0.00000 -0.00009 -0.00009 2.30649 R24 2.66419 -0.00003 0.00000 -0.00048 -0.00048 2.66371 A1 2.06057 -0.00021 0.00000 0.00095 0.00093 2.06151 A2 2.10816 0.00017 0.00000 -0.00043 -0.00042 2.10773 A3 2.10173 0.00001 0.00000 -0.00019 -0.00019 2.10155 A4 1.62564 -0.00089 0.00000 -0.00706 -0.00706 1.61858 A5 2.10846 -0.00035 0.00000 -0.00595 -0.00594 2.10252 A6 2.08579 0.00029 0.00000 0.00319 0.00317 2.08896 A7 1.69780 0.00075 0.00000 0.00498 0.00496 1.70276 A8 1.74154 0.00002 0.00000 0.00065 0.00065 1.74219 A9 2.01896 0.00012 0.00000 0.00331 0.00332 2.02227 A10 2.10107 -0.00011 0.00000 0.00135 0.00136 2.10243 A11 2.09070 0.00012 0.00000 -0.00173 -0.00175 2.08895 A12 2.02166 -0.00005 0.00000 0.00057 0.00059 2.02225 A13 2.06171 0.00011 0.00000 -0.00036 -0.00036 2.06135 A14 2.10214 -0.00013 0.00000 -0.00068 -0.00068 2.10146 A15 2.10656 0.00000 0.00000 0.00119 0.00120 2.10776 A16 1.56342 0.00029 0.00000 0.00111 0.00111 1.56453 A17 1.87886 -0.00115 0.00000 -0.00351 -0.00351 1.87535 A18 1.74130 0.00081 0.00000 -0.00288 -0.00288 1.73842 A19 2.19681 0.00017 0.00000 0.00225 0.00225 2.19905 A20 2.10107 -0.00013 0.00000 0.00000 0.00000 2.10107 A21 1.86682 -0.00001 0.00000 0.00027 0.00025 1.86707 A22 2.19838 -0.00003 0.00000 0.00021 0.00021 2.19859 A23 1.86668 0.00013 0.00000 0.00059 0.00058 1.86727 A24 2.10270 -0.00016 0.00000 -0.00119 -0.00119 2.10151 A25 1.92372 -0.00005 0.00000 0.00053 0.00054 1.92426 A26 1.98016 0.00022 0.00000 0.00111 0.00107 1.98123 A27 1.87443 -0.00004 0.00000 -0.00149 -0.00147 1.87295 A28 1.92001 -0.00015 0.00000 0.00005 0.00006 1.92006 A29 1.85310 0.00011 0.00000 0.00191 0.00190 1.85499 A30 1.98220 -0.00067 0.00000 -0.00114 -0.00120 1.98100 A31 1.92271 0.00056 0.00000 0.00164 0.00165 1.92436 A32 1.87192 0.00009 0.00000 0.00115 0.00116 1.87308 A33 1.92272 -0.00025 0.00000 -0.00254 -0.00252 1.92020 A34 1.90246 0.00052 0.00000 0.00284 0.00286 1.90533 A35 1.85681 -0.00022 0.00000 -0.00187 -0.00187 1.85493 A36 2.35288 0.00010 0.00000 0.00074 0.00074 2.35363 A37 1.90378 -0.00006 0.00000 -0.00038 -0.00039 1.90340 A38 2.02651 -0.00004 0.00000 -0.00035 -0.00035 2.02616 A39 2.35372 -0.00002 0.00000 -0.00024 -0.00024 2.35348 A40 1.90349 0.00005 0.00000 -0.00013 -0.00014 1.90336 A41 2.02597 -0.00003 0.00000 0.00037 0.00037 2.02635 A42 1.88381 -0.00012 0.00000 -0.00026 -0.00027 1.88354 A43 3.85459 0.00017 0.00000 -0.00038 -0.00040 3.85419 A44 2.10986 0.00000 0.00000 -0.00300 -0.00300 2.10686 D1 -1.19369 0.00063 0.00000 -0.00240 -0.00240 -1.19609 D2 -2.94590 0.00035 0.00000 -0.00292 -0.00295 -2.94885 D3 0.60569 0.00018 0.00000 -0.00525 -0.00526 0.60043 D4 1.77789 0.00042 0.00000 -0.00027 -0.00025 1.77763 D5 0.02568 0.00014 0.00000 -0.00078 -0.00080 0.02488 D6 -2.70592 -0.00002 0.00000 -0.00311 -0.00311 -2.70903 D7 0.00125 0.00011 0.00000 -0.00105 -0.00106 0.00019 D8 2.97303 -0.00002 0.00000 0.00008 0.00009 2.97313 D9 -2.97098 0.00030 0.00000 -0.00316 -0.00317 -2.97415 D10 0.00080 0.00017 0.00000 -0.00202 -0.00202 -0.00122 D11 -1.21026 0.00026 0.00000 0.01486 0.01486 -1.19541 D12 1.01979 0.00029 0.00000 0.01689 0.01688 1.03667 D13 2.96467 0.00026 0.00000 0.01491 0.01491 2.97958 D14 0.91216 -0.00015 0.00000 0.00821 0.00821 0.92037 D15 -3.14097 -0.00013 0.00000 0.01024 0.01023 -3.13074 D16 -1.19609 -0.00016 0.00000 0.00826 0.00826 -1.18783 D17 2.96692 0.00017 0.00000 0.01312 0.01313 2.98005 D18 -1.08621 0.00020 0.00000 0.01514 0.01515 -1.07106 D19 0.85867 0.00017 0.00000 0.01317 0.01318 0.87185 D20 -0.59151 -0.00003 0.00000 0.01646 0.01646 -0.57504 D21 -2.75771 0.00036 0.00000 0.01938 0.01939 -2.73832 D22 1.51157 0.00027 0.00000 0.02011 0.02011 1.53169 D23 1.14149 -0.00099 0.00000 0.00937 0.00937 1.15085 D24 -1.02472 -0.00060 0.00000 0.01229 0.01230 -1.01242 D25 -3.03862 -0.00068 0.00000 0.01302 0.01302 -3.02560 D26 2.93976 -0.00008 0.00000 0.01638 0.01637 2.95613 D27 0.77355 0.00031 0.00000 0.01930 0.01930 0.79285 D28 -1.24035 0.00023 0.00000 0.02003 0.02002 -1.22033 D29 2.95247 -0.00012 0.00000 -0.00307 -0.00306 2.94941 D30 -0.01886 0.00002 0.00000 -0.00402 -0.00402 -0.02288 D31 -0.59785 -0.00025 0.00000 -0.00241 -0.00239 -0.60024 D32 2.71400 -0.00010 0.00000 -0.00336 -0.00335 2.71065 D33 2.72234 0.00019 0.00000 0.01473 0.01473 2.73707 D34 0.56043 0.00027 0.00000 0.01344 0.01345 0.57388 D35 -1.54943 0.00027 0.00000 0.01644 0.01644 -1.53298 D36 -0.81005 0.00005 0.00000 0.01558 0.01558 -0.79448 D37 -2.97196 0.00013 0.00000 0.01428 0.01429 -2.95767 D38 1.20136 0.00013 0.00000 0.01728 0.01729 1.21865 D39 -1.77948 0.00034 0.00000 -0.01293 -0.01293 -1.79241 D40 1.86506 0.00050 0.00000 -0.01180 -0.01179 1.85327 D41 0.01365 -0.00013 0.00000 -0.01321 -0.01321 0.00044 D42 -2.62500 0.00003 0.00000 -0.01207 -0.01208 -2.63707 D43 2.64577 -0.00009 0.00000 -0.00835 -0.00835 2.63743 D44 0.00713 0.00006 0.00000 -0.00721 -0.00721 -0.00009 D45 1.19682 0.00061 0.00000 0.00844 0.00844 1.20525 D46 -1.94986 0.00082 0.00000 0.01042 0.01042 -1.93944 D47 -0.46638 -0.00019 0.00000 0.00887 0.00886 -0.45751 D48 2.67013 0.00002 0.00000 0.01085 0.01085 2.68098 D49 -3.13206 -0.00032 0.00000 0.00355 0.00355 -3.12851 D50 0.00444 -0.00011 0.00000 0.00553 0.00553 0.00998 D51 3.12139 -0.00002 0.00000 0.00721 0.00721 3.12860 D52 -0.01649 0.00000 0.00000 0.00666 0.00666 -0.00983 D53 0.44959 0.00009 0.00000 0.00782 0.00783 0.45741 D54 -2.68829 0.00011 0.00000 0.00727 0.00727 -2.68102 D55 0.01979 -0.00011 0.00000 -0.01905 -0.01905 0.00074 D56 2.18599 -0.00005 0.00000 -0.01971 -0.01972 2.16627 D57 -2.06597 -0.00016 0.00000 -0.02175 -0.02175 -2.08772 D58 -2.14414 -0.00008 0.00000 -0.02060 -0.02059 -2.16474 D59 0.02206 -0.00003 0.00000 -0.02126 -0.02126 0.00080 D60 2.05328 -0.00013 0.00000 -0.02330 -0.02329 2.02999 D61 -0.01479 0.00011 0.00000 -0.00134 -0.00134 -0.01613 D62 3.12279 0.00028 0.00000 0.00023 0.00023 3.12302 D63 0.01925 -0.00007 0.00000 -0.00318 -0.00318 0.01607 D64 -3.11941 -0.00006 0.00000 -0.00362 -0.00362 -3.12302 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.057145 0.001800 NO RMS Displacement 0.014523 0.001200 NO Predicted change in Energy=-2.866490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309822 0.941015 -0.470812 2 6 0 1.296394 1.427197 0.354431 3 6 0 1.535300 -1.258186 0.071817 4 6 0 2.433111 -0.442472 -0.616420 5 1 0 2.888606 1.621816 -1.111411 6 1 0 3.109306 -0.864206 -1.373851 7 6 0 -0.265524 0.773799 -1.003559 8 1 0 0.057777 1.526451 -1.726603 9 6 0 -0.141438 -0.623447 -1.149934 10 1 0 0.295296 -1.142723 -2.006315 11 1 0 1.476471 -2.336232 -0.150305 12 1 0 1.045520 2.500528 0.358346 13 6 0 1.041873 -0.843425 1.415039 14 1 0 0.060165 -1.342425 1.640051 15 6 0 0.908233 0.664468 1.573992 16 1 0 -0.140751 0.927643 1.880151 17 6 0 -1.457529 1.016711 -0.146270 18 6 0 -1.256790 -1.241711 -0.382835 19 8 0 -2.021618 2.010684 0.282137 20 8 0 -1.630659 -2.385471 -0.178495 21 8 0 -2.021670 -0.222312 0.219395 22 1 0 1.775336 -1.231950 2.176152 23 1 0 1.577393 1.008689 2.411827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394431 0.000000 3 C 2.393912 2.710761 0.000000 4 C 1.396581 2.393813 1.394677 0.000000 5 H 1.099476 2.172950 3.394978 2.171123 0.000000 6 H 2.171054 3.394722 2.173171 1.099455 2.509560 7 C 2.635183 2.170404 2.920336 2.985268 3.267920 8 H 2.644136 2.423784 3.629268 3.278929 2.898474 9 C 2.986206 2.921578 2.169566 2.635468 3.771453 10 H 3.279947 3.630401 2.422721 2.644317 3.894713 11 H 3.396696 3.801392 1.102262 2.172268 4.310916 12 H 2.172106 1.102268 3.801304 3.396591 2.515808 13 C 2.889352 2.519006 1.489880 2.494620 3.983815 14 H 3.838073 3.294220 2.154641 3.395947 4.935317 15 C 2.494424 1.489883 2.519194 2.889372 3.471279 16 H 3.395955 2.154706 3.295006 3.838599 4.313737 17 C 3.782062 2.829008 3.765599 4.181786 4.492943 18 C 4.182434 3.766348 2.828912 3.782686 5.090669 19 O 4.524655 3.369701 4.835433 5.164300 5.118935 20 O 5.165109 4.836123 3.369974 4.525622 6.111664 21 O 4.537791 3.707919 3.707674 4.537855 5.411346 22 H 3.466103 3.258698 2.118143 2.975634 4.493487 23 H 2.975003 2.118251 3.258242 3.465314 3.808991 6 7 8 9 10 6 H 0.000000 7 C 3.769569 0.000000 8 H 3.892493 1.092611 0.000000 9 C 3.267329 1.410362 2.234792 0.000000 10 H 2.897626 2.234524 2.694280 1.092598 0.000000 11 H 2.515964 3.665362 4.406555 2.559398 2.502881 12 H 4.310587 2.560315 2.504292 3.666470 4.407691 13 C 3.471688 3.189721 4.056435 2.833320 3.514629 14 H 4.313880 3.401934 4.423213 2.888182 3.659393 15 C 3.983886 2.834330 3.515710 3.190660 4.057121 16 H 4.935800 2.890505 3.661510 3.404012 4.425061 17 C 5.089281 1.488229 2.247985 2.330141 3.345940 18 C 4.493040 2.330276 3.346119 1.488187 2.248211 19 O 6.110129 2.503351 2.931450 3.539005 4.533109 20 O 5.119608 3.539112 4.533275 2.503238 2.931663 21 O 5.410857 2.360488 3.342032 2.360349 3.342046 22 H 3.810149 4.277698 5.078413 3.886791 4.437511 23 H 4.492867 3.887978 4.438909 4.278363 5.078615 11 12 13 14 15 11 H 0.000000 12 H 4.882488 0.000000 13 C 2.206275 3.506941 0.000000 14 H 2.489769 4.169171 1.124003 0.000000 15 C 3.507177 2.206299 1.522126 2.179726 0.000000 16 H 4.170255 2.489397 2.179818 2.291555 1.123994 17 C 4.455401 2.953236 3.484939 3.325637 2.946219 18 C 2.953432 4.455820 2.945307 2.415902 3.485687 19 O 5.596366 3.106942 4.337555 4.173859 3.473502 20 O 3.107648 5.596706 3.472706 2.693314 4.338123 21 O 4.103940 4.103757 3.346736 2.758071 3.347484 22 H 2.592519 4.215263 1.126149 1.800394 2.170453 23 H 4.214641 2.593310 2.170413 2.902646 1.126157 16 17 18 19 20 16 H 0.000000 17 C 2.418308 0.000000 18 C 3.327573 2.279633 0.000000 19 O 2.695235 1.220537 3.406644 0.000000 20 O 4.175472 3.406737 1.220541 4.437478 0.000000 21 O 2.760138 1.409662 1.409573 2.233878 2.233934 22 H 2.902214 4.571819 3.967656 5.340303 4.298345 23 H 1.800352 3.969215 4.572420 4.300286 5.340570 21 22 23 21 O 0.000000 22 H 4.389250 0.000000 23 H 4.390373 2.261678 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 -2.307226 -0.697701 -0.663545 2 6 0 -1.371392 -1.354920 0.134399 3 6 0 -1.369973 1.355840 0.133537 4 6 0 -2.306700 0.698879 -0.664002 5 1 0 -2.916682 -1.254244 -1.389955 6 1 0 -2.914869 1.255314 -1.391541 7 6 0 0.291630 -0.704979 -1.099533 8 1 0 -0.066391 -1.346778 -1.908059 9 6 0 0.292561 0.705383 -1.099306 10 1 0 -0.065082 1.347501 -1.907728 11 1 0 -1.211152 2.441650 0.029737 12 1 0 -1.213049 -2.440837 0.030932 13 6 0 -0.965766 0.761639 1.438636 14 1 0 0.045416 1.145556 1.744417 15 6 0 -0.967081 -0.760486 1.439363 16 1 0 0.043133 -1.145996 1.746301 17 6 0 1.424713 -1.140368 -0.238496 18 6 0 1.426045 1.139265 -0.238108 19 8 0 1.885286 -2.219549 0.097590 20 8 0 1.887676 2.217929 0.098199 21 8 0 2.077667 -0.000965 0.273908 22 1 0 -1.692327 1.132445 2.215054 23 1 0 -1.694896 -1.129232 2.215599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201500 0.8805786 0.6752482 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 470.5390534313 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005505 0.000616 -0.005668 Ang= 0.91 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) = -0.504196268960E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 0.000128036 -0.000053509 -0.000009591 2 6 -0.000251357 -0.000009841 0.000022516 3 6 -0.000073040 0.000094668 -0.000080627 4 6 -0.000119704 -0.000054374 0.000062277 5 1 -0.000024357 -0.000002273 -0.000040810 6 1 0.000018351 -0.000014084 0.000006439 7 6 0.000030194 0.000016134 0.000159597 8 1 0.000013524 -0.000051252 -0.000002458 9 6 0.000216652 0.000061183 0.000088031 10 1 -0.000037492 0.000012587 -0.000022443 11 1 -0.000009158 0.000006392 0.000025607 12 1 -0.000011997 -0.000016486 0.000022037 13 6 0.000040877 0.000003569 -0.000053996 14 1 0.000001265 -0.000024305 -0.000011728 15 6 0.000024613 -0.000009086 -0.000101349 16 1 -0.000019570 0.000016245 -0.000040324 17 6 0.000015501 -0.000016752 -0.000004083 18 6 0.000001129 0.000002636 -0.000038326 19 8 0.000018588 0.000006864 0.000004884 20 8 0.000005963 -0.000001898 0.000010017 21 8 0.000016377 0.000019437 0.000009742 22 1 0.000004551 0.000022511 0.000007753 23 1 0.000011052 -0.000008368 -0.000013163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251357 RMS 0.000059271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344787 RMS 0.000053209 Search for a saddle point. Step number 38 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 20 21 22 23 24 26 27 28 29 30 31 32 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22662 0.00223 0.00691 0.00840 0.00932 Eigenvalues --- 0.01147 0.01189 0.01628 0.02110 0.02540 Eigenvalues --- 0.02725 0.03037 0.03201 0.03589 0.03855 Eigenvalues --- 0.04113 0.04280 0.04296 0.04989 0.05315 Eigenvalues --- 0.05594 0.06949 0.07404 0.08321 0.08614 Eigenvalues --- 0.08901 0.09273 0.10059 0.10442 0.10629 Eigenvalues --- 0.11485 0.13092 0.14944 0.16374 0.17171 Eigenvalues --- 0.19715 0.19955 0.21629 0.25875 0.28912 Eigenvalues --- 0.29557 0.30802 0.31447 0.31479 0.32403 Eigenvalues --- 0.32526 0.32897 0.35517 0.36265 0.36790 Eigenvalues --- 0.36979 0.39968 0.41388 0.42921 0.43324 Eigenvalues --- 0.45990 0.49723 0.51893 0.61345 0.69908 Eigenvalues --- 0.77112 1.19017 1.20282 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D34 1 -0.62262 -0.20968 0.18881 0.16414 0.15929 D25 D31 A7 D24 D35 1 -0.15694 -0.15580 0.14964 -0.14554 0.14488 RFO step: Lambda0=6.358649482D-07 Lambda=-1.29856152D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104576 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 0.00008 0.00000 0.00004 0.00004 2.63514 R2 2.63916 0.00000 0.00000 0.00029 0.00029 2.63944 R3 2.07771 0.00001 0.00000 0.00002 0.00002 2.07773 R4 4.10147 -0.00034 0.00000 -0.00020 -0.00020 4.10127 R5 2.08298 -0.00001 0.00000 -0.00006 -0.00006 2.08293 R6 2.81547 -0.00015 0.00000 -0.00027 -0.00027 2.81520 R7 2.63556 -0.00009 0.00000 -0.00055 -0.00055 2.63501 R8 2.08297 -0.00001 0.00000 -0.00001 -0.00001 2.08296 R9 2.81546 -0.00008 0.00000 -0.00034 -0.00034 2.81513 R10 2.07767 0.00001 0.00000 0.00008 0.00008 2.07774 R11 2.06474 -0.00003 0.00000 -0.00010 -0.00010 2.06464 R12 2.66520 -0.00008 0.00000 -0.00042 -0.00042 2.66477 R13 2.81235 -0.00005 0.00000 -0.00016 -0.00016 2.81219 R14 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R15 2.81227 -0.00001 0.00000 0.00002 0.00002 2.81228 R16 2.12406 0.00001 0.00000 0.00009 0.00009 2.12415 R17 2.87640 -0.00005 0.00000 -0.00016 -0.00016 2.87624 R18 2.12811 0.00000 0.00000 0.00005 0.00005 2.12816 R19 2.12404 0.00001 0.00000 0.00008 0.00008 2.12412 R20 2.12813 -0.00001 0.00000 0.00003 0.00003 2.12815 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.66387 -0.00001 0.00000 -0.00005 -0.00005 2.66383 R23 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R24 2.66371 0.00002 0.00000 0.00011 0.00011 2.66382 A1 2.06151 -0.00007 0.00000 -0.00003 -0.00003 2.06148 A2 2.10773 0.00005 0.00000 0.00008 0.00008 2.10781 A3 2.10155 0.00002 0.00000 -0.00026 -0.00026 2.10129 A4 1.61858 -0.00006 0.00000 -0.00018 -0.00018 1.61839 A5 2.10252 0.00002 0.00000 0.00060 0.00060 2.10313 A6 2.08896 0.00002 0.00000 0.00019 0.00019 2.08915 A7 1.70276 0.00011 0.00000 -0.00002 -0.00002 1.70274 A8 1.74219 -0.00010 0.00000 -0.00049 -0.00049 1.74170 A9 2.02227 -0.00003 0.00000 -0.00051 -0.00051 2.02177 A10 2.10243 0.00001 0.00000 0.00033 0.00033 2.10276 A11 2.08895 0.00001 0.00000 0.00013 0.00013 2.08908 A12 2.02225 -0.00003 0.00000 -0.00021 -0.00021 2.02203 A13 2.06135 0.00002 0.00000 0.00024 0.00024 2.06159 A14 2.10146 0.00000 0.00000 -0.00020 -0.00020 2.10126 A15 2.10776 -0.00003 0.00000 0.00000 0.00000 2.10776 A16 1.56453 0.00008 0.00000 -0.00013 -0.00013 1.56440 A17 1.87535 -0.00014 0.00000 -0.00036 -0.00036 1.87499 A18 1.73842 0.00000 0.00000 -0.00050 -0.00050 1.73792 A19 2.19905 -0.00004 0.00000 -0.00035 -0.00036 2.19870 A20 2.10107 0.00001 0.00000 0.00065 0.00065 2.10171 A21 1.86707 0.00006 0.00000 0.00023 0.00023 1.86730 A22 2.19859 0.00000 0.00000 0.00012 0.00012 2.19871 A23 1.86727 -0.00003 0.00000 -0.00006 -0.00006 1.86721 A24 2.10151 0.00001 0.00000 -0.00007 -0.00007 2.10144 A25 1.92426 -0.00003 0.00000 -0.00014 -0.00014 1.92413 A26 1.98123 0.00000 0.00000 -0.00008 -0.00008 1.98115 A27 1.87295 0.00002 0.00000 0.00018 0.00018 1.87314 A28 1.92006 0.00002 0.00000 0.00021 0.00021 1.92027 A29 1.85499 0.00001 0.00000 -0.00011 -0.00011 1.85488 A30 1.98100 0.00002 0.00000 0.00045 0.00045 1.98145 A31 1.92436 -0.00003 0.00000 -0.00037 -0.00037 1.92399 A32 1.87308 -0.00001 0.00000 -0.00005 -0.00005 1.87303 A33 1.92020 -0.00002 0.00000 0.00012 0.00012 1.92032 A34 1.90533 0.00003 0.00000 -0.00024 -0.00024 1.90509 A35 1.85493 0.00002 0.00000 0.00006 0.00006 1.85499 A36 2.35363 0.00000 0.00000 -0.00006 -0.00006 2.35357 A37 1.90340 -0.00003 0.00000 -0.00009 -0.00009 1.90330 A38 2.02616 0.00003 0.00000 0.00015 0.00015 2.02631 A39 2.35348 0.00000 0.00000 0.00009 0.00009 2.35357 A40 1.90336 0.00000 0.00000 -0.00004 -0.00004 1.90332 A41 2.02635 0.00000 0.00000 -0.00006 -0.00006 2.02629 A42 1.88354 0.00000 0.00000 -0.00004 -0.00004 1.88350 A43 3.85419 0.00001 0.00000 0.00011 0.00011 3.85429 A44 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10685 D1 -1.19609 0.00013 0.00000 -0.00045 -0.00045 -1.19654 D2 -2.94885 0.00004 0.00000 -0.00041 -0.00041 -2.94926 D3 0.60043 -0.00002 0.00000 -0.00109 -0.00109 0.59933 D4 1.77763 0.00009 0.00000 -0.00186 -0.00186 1.77577 D5 0.02488 -0.00001 0.00000 -0.00182 -0.00182 0.02306 D6 -2.70903 -0.00006 0.00000 -0.00251 -0.00251 -2.71154 D7 0.00019 0.00002 0.00000 -0.00044 -0.00044 -0.00024 D8 2.97313 0.00001 0.00000 -0.00014 -0.00014 2.97298 D9 -2.97415 0.00006 0.00000 0.00094 0.00094 -2.97321 D10 -0.00122 0.00005 0.00000 0.00123 0.00123 0.00001 D11 -1.19541 -0.00001 0.00000 0.00068 0.00068 -1.19473 D12 1.03667 -0.00005 0.00000 0.00016 0.00016 1.03683 D13 2.97958 -0.00003 0.00000 0.00009 0.00009 2.97967 D14 0.92037 0.00002 0.00000 0.00125 0.00125 0.92162 D15 -3.13074 -0.00003 0.00000 0.00074 0.00074 -3.13000 D16 -1.18783 0.00000 0.00000 0.00067 0.00067 -1.18716 D17 2.98005 0.00000 0.00000 0.00060 0.00060 2.98065 D18 -1.07106 -0.00005 0.00000 0.00008 0.00008 -1.07097 D19 0.87185 -0.00002 0.00000 0.00002 0.00002 0.87187 D20 -0.57504 0.00001 0.00000 0.00216 0.00216 -0.57288 D21 -2.73832 0.00005 0.00000 0.00195 0.00195 -2.73637 D22 1.53169 0.00005 0.00000 0.00210 0.00210 1.53379 D23 1.15085 -0.00011 0.00000 0.00170 0.00170 1.15255 D24 -1.01242 -0.00008 0.00000 0.00149 0.00149 -1.01093 D25 -3.02560 -0.00008 0.00000 0.00164 0.00164 -3.02396 D26 2.95613 -0.00005 0.00000 0.00126 0.00126 2.95739 D27 0.79285 -0.00001 0.00000 0.00106 0.00106 0.79391 D28 -1.22033 -0.00002 0.00000 0.00121 0.00121 -1.21912 D29 2.94941 0.00001 0.00000 0.00001 0.00001 2.94942 D30 -0.02288 0.00002 0.00000 -0.00027 -0.00027 -0.02315 D31 -0.60024 -0.00001 0.00000 0.00065 0.00065 -0.59959 D32 2.71065 0.00000 0.00000 0.00037 0.00037 2.71102 D33 2.73707 0.00002 0.00000 0.00066 0.00066 2.73773 D34 0.57388 0.00003 0.00000 0.00054 0.00054 0.57442 D35 -1.53298 0.00003 0.00000 0.00056 0.00056 -1.53243 D36 -0.79448 0.00000 0.00000 0.00139 0.00139 -0.79309 D37 -2.95767 0.00001 0.00000 0.00128 0.00128 -2.95639 D38 1.21865 0.00001 0.00000 0.00129 0.00129 1.21994 D39 -1.79241 -0.00002 0.00000 -0.00081 -0.00081 -1.79322 D40 1.85327 0.00001 0.00000 -0.00076 -0.00076 1.85250 D41 0.00044 -0.00005 0.00000 -0.00146 -0.00146 -0.00102 D42 -2.63707 -0.00002 0.00000 -0.00141 -0.00141 -2.63848 D43 2.63743 0.00001 0.00000 -0.00020 -0.00020 2.63723 D44 -0.00009 0.00004 0.00000 -0.00015 -0.00015 -0.00023 D45 1.20525 0.00008 0.00000 0.00048 0.00048 1.20573 D46 -1.93944 0.00010 0.00000 0.00056 0.00056 -1.93888 D47 -0.45751 -0.00001 0.00000 0.00079 0.00079 -0.45672 D48 2.68098 0.00001 0.00000 0.00087 0.00087 2.68185 D49 -3.12851 -0.00006 0.00000 -0.00005 -0.00005 -3.12856 D50 0.00998 -0.00004 0.00000 0.00003 0.00003 0.01001 D51 3.12860 -0.00001 0.00000 0.00046 0.00046 3.12906 D52 -0.00983 -0.00003 0.00000 0.00021 0.00021 -0.00962 D53 0.45741 0.00002 0.00000 0.00045 0.00045 0.45786 D54 -2.68102 0.00000 0.00000 0.00019 0.00019 -2.68082 D55 0.00074 -0.00002 0.00000 -0.00175 -0.00175 -0.00101 D56 2.16627 -0.00006 0.00000 -0.00181 -0.00181 2.16446 D57 -2.08772 -0.00003 0.00000 -0.00181 -0.00181 -2.08953 D58 -2.16474 0.00002 0.00000 -0.00168 -0.00168 -2.16641 D59 0.00080 -0.00002 0.00000 -0.00174 -0.00174 -0.00094 D60 2.02999 0.00001 0.00000 -0.00174 -0.00174 2.02825 D61 -0.01613 0.00002 0.00000 0.00010 0.00010 -0.01603 D62 3.12302 0.00004 0.00000 0.00016 0.00016 3.12318 D63 0.01607 0.00001 0.00000 -0.00019 -0.00019 0.01588 D64 -3.12302 -0.00001 0.00000 -0.00039 -0.00039 -3.12341 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004756 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-3.313541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309594 0.940818 -0.470847 2 6 0 1.296264 1.426996 0.354560 3 6 0 1.535847 -1.258641 0.072103 4 6 0 2.432878 -0.442824 -0.616446 5 1 0 2.887427 1.621392 -1.112565 6 1 0 3.108939 -0.864389 -1.374149 7 6 0 -0.265456 0.774287 -1.003819 8 1 0 0.058632 1.526626 -1.726754 9 6 0 -0.141314 -0.622738 -1.150095 10 1 0 0.294987 -1.142165 -2.006605 11 1 0 1.476891 -2.336714 -0.149816 12 1 0 1.045157 2.500239 0.359236 13 6 0 1.042413 -0.843916 1.415135 14 1 0 0.061344 -1.344090 1.640564 15 6 0 0.907199 0.663825 1.573381 16 1 0 -0.142487 0.926307 1.877884 17 6 0 -1.457062 1.017481 -0.146202 18 6 0 -1.256251 -1.240973 -0.382356 19 8 0 -2.020832 2.011640 0.282190 20 8 0 -1.629798 -2.384704 -0.177290 21 8 0 -2.021059 -0.221452 0.219898 22 1 0 1.776436 -1.231230 2.176363 23 1 0 1.574876 1.008666 2.412161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394454 0.000000 3 C 2.393971 2.711056 0.000000 4 C 1.396733 2.393944 1.394389 0.000000 5 H 1.099488 2.173027 3.394819 2.171114 0.000000 6 H 2.171101 3.394800 2.172946 1.099495 2.509303 7 C 2.634896 2.170298 2.921489 2.985369 3.266510 8 H 2.643350 2.423536 3.629843 3.278500 2.896255 9 C 2.985471 2.920963 2.170486 2.635074 3.769722 10 H 3.279636 3.630185 2.423702 2.644277 3.893238 11 H 3.396862 3.801648 1.102255 2.172204 4.310812 12 H 2.172472 1.102238 3.801631 3.396962 2.516453 13 C 2.889282 2.519186 1.489701 2.494311 3.983854 14 H 3.838423 3.295110 2.154422 3.395666 4.935641 15 C 2.494455 1.489740 2.518910 2.889240 3.471678 16 H 3.395504 2.154347 3.294184 3.837799 4.313503 17 C 3.781398 2.828298 3.766416 4.181537 4.491454 18 C 4.181303 3.765161 2.828897 3.781734 5.088852 19 O 4.523971 3.369002 4.836201 5.164056 5.117485 20 O 5.163728 4.834641 3.369203 4.524278 6.109736 21 O 4.536800 3.706770 3.707989 4.537183 5.409692 22 H 3.465512 3.258173 2.118146 2.975278 4.493195 23 H 2.975928 2.118100 3.258538 3.466330 3.810764 6 7 8 9 10 6 H 0.000000 7 C 3.769476 0.000000 8 H 3.891742 1.092558 0.000000 9 C 3.266915 1.410137 2.234341 0.000000 10 H 2.897496 2.234383 2.693813 1.092599 0.000000 11 H 2.516010 3.666527 4.407220 2.560636 2.504298 12 H 4.310980 2.560183 2.504498 3.665895 4.407615 13 C 3.471462 3.190680 4.056940 2.833819 3.515096 14 H 4.313519 3.403980 4.424913 2.889498 3.660220 15 C 3.983846 2.833599 3.515022 3.189348 4.056193 16 H 4.934985 2.888329 3.659816 3.401206 4.422581 17 C 5.088973 1.488145 2.248267 2.330089 3.345870 18 C 4.492255 2.330057 3.346032 1.488195 2.248175 19 O 6.109791 2.503239 2.931769 3.538923 4.533000 20 O 5.118540 3.538899 4.533226 2.503290 2.931739 21 O 5.410289 2.360322 3.342207 2.360371 3.342020 22 H 3.810022 4.278432 5.078479 3.887590 4.438451 23 H 4.494199 3.887245 4.438231 4.277435 5.078354 11 12 13 14 15 11 H 0.000000 12 H 4.882791 0.000000 13 C 2.205966 3.506894 0.000000 14 H 2.488883 4.169959 1.124050 0.000000 15 C 3.506735 2.205810 1.522040 2.179841 0.000000 16 H 4.169084 2.488785 2.179865 2.291849 1.124037 17 C 4.456312 2.952142 3.485677 3.327928 2.944787 18 C 2.953776 4.454561 2.944908 2.416380 3.483343 19 O 5.597220 3.105632 4.338344 4.176309 3.472340 20 O 3.107182 5.595169 3.471391 2.692106 4.335289 21 O 4.104470 4.102279 3.346776 2.759530 3.345194 22 H 2.592862 4.214330 1.126176 1.800378 2.170344 23 H 4.214842 2.592275 2.170170 2.902000 1.126171 16 17 18 19 20 16 H 0.000000 17 C 2.415232 0.000000 18 C 3.323591 2.279629 0.000000 19 O 2.693022 1.220536 3.406714 0.000000 20 O 4.171167 3.406709 1.220536 4.437552 0.000000 21 O 2.755958 1.409637 1.409632 2.233960 2.233943 22 H 2.902812 4.572365 3.967913 5.340725 4.297979 23 H 1.800436 3.967108 4.570063 4.297889 5.337617 21 22 23 21 O 0.000000 22 H 4.389576 0.000000 23 H 4.387477 2.261274 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 -2.306027 -0.700493 -0.662836 2 6 0 -1.369358 -1.356124 0.135476 3 6 0 -1.371885 1.354930 0.133224 4 6 0 -2.307177 0.696239 -0.664068 5 1 0 -2.913931 -1.257933 -1.389877 6 1 0 -2.916021 1.251368 -1.392100 7 6 0 0.292413 -0.705501 -1.099594 8 1 0 -0.065738 -1.347830 -1.907569 9 6 0 0.291557 0.704636 -1.100102 10 1 0 -0.066562 1.345982 -1.908927 11 1 0 -1.214277 2.440867 0.028980 12 1 0 -1.209508 -2.441920 0.033377 13 6 0 -0.966705 0.762023 1.438405 14 1 0 0.043512 1.148516 1.744304 15 6 0 -0.964568 -0.760016 1.439365 16 1 0 0.046988 -1.143330 1.744790 17 6 0 1.425745 -1.139301 -0.238228 18 6 0 1.424229 1.140327 -0.238736 19 8 0 1.887352 -2.217884 0.098351 20 8 0 1.884262 2.219667 0.097577 21 8 0 2.077241 0.001064 0.273824 22 1 0 -1.694239 1.131230 2.214711 23 1 0 -1.690407 -1.130040 2.216860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200838 0.8809245 0.6754516 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 470.5654479212 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 -0.000064 -0.000544 Ang= 0.07 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) = -0.504197442853E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 -0.000065539 0.000051668 0.000048130 2 6 0.000040162 -0.000047245 -0.000054303 3 6 0.000018292 -0.000007980 -0.000043729 4 6 0.000010148 -0.000016362 -0.000002379 5 1 0.000001181 0.000002634 0.000010540 6 1 -0.000002035 0.000000174 0.000002182 7 6 0.000044117 -0.000027667 0.000006178 8 1 -0.000010047 0.000013505 -0.000010390 9 6 -0.000008740 -0.000016308 -0.000009580 10 1 0.000014752 0.000004269 0.000022071 11 1 -0.000013925 0.000006686 -0.000015415 12 1 0.000020416 0.000010665 -0.000031285 13 6 -0.000047265 -0.000009250 0.000020592 14 1 0.000007624 0.000005950 -0.000003418 15 6 0.000009312 0.000017336 0.000059590 16 1 0.000007450 -0.000007111 0.000016635 17 6 -0.000033279 0.000006845 -0.000007030 18 6 -0.000005236 -0.000007742 -0.000006668 19 8 -0.000000317 0.000002452 0.000004456 20 8 -0.000002614 -0.000002614 -0.000001803 21 8 0.000007152 0.000003247 0.000007011 22 1 0.000006411 0.000014370 -0.000010855 23 1 0.000001983 0.000002478 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065539 RMS 0.000022266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086203 RMS 0.000015078 Search for a saddle point. Step number 39 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 20 21 22 23 24 26 27 28 29 30 31 32 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21959 -0.00031 0.00687 0.00781 0.01008 Eigenvalues --- 0.01110 0.01222 0.01599 0.02078 0.02556 Eigenvalues --- 0.02711 0.03033 0.03231 0.03581 0.03884 Eigenvalues --- 0.04110 0.04280 0.04298 0.05005 0.05344 Eigenvalues --- 0.05701 0.07010 0.07401 0.08342 0.08613 Eigenvalues --- 0.08916 0.09391 0.10073 0.10438 0.10689 Eigenvalues --- 0.11516 0.13104 0.15003 0.16375 0.17252 Eigenvalues --- 0.19810 0.20004 0.21614 0.25905 0.28934 Eigenvalues --- 0.29614 0.30859 0.31449 0.31483 0.32406 Eigenvalues --- 0.32538 0.32913 0.35518 0.36296 0.36829 Eigenvalues --- 0.36998 0.39995 0.41400 0.43052 0.43401 Eigenvalues --- 0.45971 0.49755 0.52058 0.61217 0.69964 Eigenvalues --- 0.77148 1.19018 1.20284 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D34 1 -0.62609 -0.20519 0.18612 0.16595 0.16089 D31 D25 A7 D35 D24 1 -0.15552 -0.15370 0.14862 0.14530 -0.14259 RFO step: Lambda0=8.187779107D-09 Lambda=-3.12611419D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09669390 RMS(Int)= 0.00383371 Iteration 2 RMS(Cart)= 0.00545637 RMS(Int)= 0.00064780 Iteration 3 RMS(Cart)= 0.00001759 RMS(Int)= 0.00064768 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00009 0.00000 -0.02751 -0.02714 2.60800 R2 2.63944 0.00000 0.00000 0.00972 0.01040 2.64984 R3 2.07773 0.00000 0.00000 0.00099 0.00099 2.07873 R4 4.10127 0.00000 0.00000 0.08174 0.08174 4.18301 R5 2.08293 0.00001 0.00000 0.00236 0.00236 2.08529 R6 2.81520 0.00004 0.00000 -0.00260 -0.00282 2.81238 R7 2.63501 -0.00002 0.00000 -0.00565 -0.00538 2.62963 R8 2.08296 0.00000 0.00000 -0.00210 -0.00210 2.08086 R9 2.81513 0.00004 0.00000 0.01073 0.01041 2.82554 R10 2.07774 0.00000 0.00000 -0.00186 -0.00186 2.07588 R11 2.06464 0.00001 0.00000 0.00037 0.00037 2.06500 R12 2.66477 0.00001 0.00000 -0.00550 -0.00537 2.65940 R13 2.81219 0.00002 0.00000 -0.00350 -0.00338 2.80881 R14 2.06471 -0.00001 0.00000 -0.00080 -0.00080 2.06391 R15 2.81228 0.00000 0.00000 0.00659 0.00653 2.81881 R16 2.12415 -0.00001 0.00000 -0.00441 -0.00441 2.11974 R17 2.87624 0.00001 0.00000 0.00387 0.00319 2.87943 R18 2.12816 -0.00001 0.00000 -0.00022 -0.00022 2.12794 R19 2.12412 0.00000 0.00000 -0.00055 -0.00055 2.12357 R20 2.12815 0.00000 0.00000 -0.00087 -0.00087 2.12728 R21 2.30648 0.00000 0.00000 -0.00034 -0.00034 2.30614 R22 2.66383 0.00000 0.00000 0.00198 0.00193 2.66576 R23 2.30648 0.00000 0.00000 -0.00036 -0.00036 2.30612 R24 2.66382 0.00001 0.00000 -0.00029 -0.00045 2.66337 A1 2.06148 0.00002 0.00000 0.01103 0.01039 2.07187 A2 2.10781 -0.00001 0.00000 -0.00520 -0.00518 2.10263 A3 2.10129 -0.00001 0.00000 -0.01103 -0.01085 2.09044 A4 1.61839 -0.00003 0.00000 -0.03142 -0.03094 1.58745 A5 2.10313 -0.00003 0.00000 -0.02084 -0.02094 2.08219 A6 2.08915 0.00002 0.00000 0.02541 0.02402 2.11317 A7 1.70274 0.00002 0.00000 0.00291 0.00258 1.70532 A8 1.74170 0.00000 0.00000 -0.01472 -0.01451 1.72719 A9 2.02177 0.00001 0.00000 0.01229 0.01267 2.03444 A10 2.10276 0.00000 0.00000 0.01910 0.01991 2.12267 A11 2.08908 -0.00001 0.00000 -0.02327 -0.02530 2.06378 A12 2.02203 0.00001 0.00000 0.00623 0.00745 2.02948 A13 2.06159 -0.00001 0.00000 -0.01225 -0.01281 2.04878 A14 2.10126 0.00001 0.00000 0.00519 0.00558 2.10684 A15 2.10776 0.00000 0.00000 0.00657 0.00685 2.11461 A16 1.56440 0.00000 0.00000 -0.00319 -0.00305 1.56135 A17 1.87499 -0.00002 0.00000 -0.02291 -0.02285 1.85214 A18 1.73792 0.00003 0.00000 -0.02202 -0.02200 1.71592 A19 2.19870 0.00001 0.00000 0.00421 0.00372 2.20242 A20 2.10171 -0.00001 0.00000 0.01114 0.01077 2.11248 A21 1.86730 0.00000 0.00000 0.00851 0.00807 1.87537 A22 2.19871 0.00000 0.00000 -0.00901 -0.00951 2.18920 A23 1.86721 0.00000 0.00000 -0.00515 -0.00541 1.86180 A24 2.10144 0.00000 0.00000 -0.00884 -0.00932 2.09212 A25 1.92413 0.00000 0.00000 0.00023 0.00116 1.92529 A26 1.98115 0.00001 0.00000 0.00348 0.00036 1.98151 A27 1.87314 -0.00001 0.00000 -0.01635 -0.01493 1.85821 A28 1.92027 -0.00001 0.00000 0.01243 0.01308 1.93335 A29 1.85488 0.00001 0.00000 0.01667 0.01608 1.87096 A30 1.98145 -0.00004 0.00000 -0.00970 -0.01327 1.96818 A31 1.92399 0.00003 0.00000 0.00580 0.00671 1.93070 A32 1.87303 0.00000 0.00000 0.00554 0.00664 1.87968 A33 1.92032 -0.00001 0.00000 -0.00246 -0.00146 1.91886 A34 1.90509 0.00003 0.00000 0.00364 0.00487 1.90995 A35 1.85499 -0.00001 0.00000 -0.00216 -0.00264 1.85235 A36 2.35357 0.00000 0.00000 0.00415 0.00406 2.35763 A37 1.90330 0.00000 0.00000 -0.00491 -0.00483 1.89848 A38 2.02631 0.00000 0.00000 0.00079 0.00070 2.02701 A39 2.35357 0.00000 0.00000 -0.00026 -0.00022 2.35336 A40 1.90332 0.00000 0.00000 -0.00010 -0.00027 1.90305 A41 2.02629 0.00000 0.00000 0.00039 0.00043 2.02672 A42 1.88350 0.00001 0.00000 0.00196 0.00174 1.88523 A43 3.85429 0.00000 0.00000 -0.01287 -0.01457 3.83972 A44 2.10685 0.00000 0.00000 -0.02990 -0.02979 2.07706 D1 -1.19654 0.00003 0.00000 0.00625 0.00610 -1.19045 D2 -2.94926 0.00002 0.00000 0.02520 0.02412 -2.92514 D3 0.59933 0.00002 0.00000 -0.02506 -0.02587 0.57347 D4 1.77577 0.00002 0.00000 -0.02943 -0.02914 1.74663 D5 0.02306 0.00001 0.00000 -0.01048 -0.01111 0.01194 D6 -2.71154 0.00001 0.00000 -0.06074 -0.06110 -2.77264 D7 -0.00024 0.00001 0.00000 -0.00732 -0.00746 -0.00770 D8 2.97298 -0.00001 0.00000 -0.00991 -0.00938 2.96361 D9 -2.97321 0.00002 0.00000 0.02765 0.02698 -2.94624 D10 0.00001 0.00000 0.00000 0.02506 0.02505 0.02507 D11 -1.19473 0.00002 0.00000 0.10021 0.09994 -1.09479 D12 1.03683 0.00002 0.00000 0.09808 0.09766 1.13449 D13 2.97967 0.00002 0.00000 0.09154 0.09143 3.07110 D14 0.92162 -0.00002 0.00000 0.07361 0.07357 0.99519 D15 -3.13000 -0.00001 0.00000 0.07148 0.07129 -3.05872 D16 -1.18716 -0.00001 0.00000 0.06494 0.06506 -1.12210 D17 2.98065 0.00000 0.00000 0.08364 0.08394 3.06459 D18 -1.07097 0.00000 0.00000 0.08151 0.08166 -0.98931 D19 0.87187 0.00000 0.00000 0.07497 0.07543 0.94730 D20 -0.57288 -0.00002 0.00000 0.11697 0.11698 -0.45590 D21 -2.73637 0.00000 0.00000 0.12288 0.12351 -2.61285 D22 1.53379 0.00000 0.00000 0.11935 0.11938 1.65317 D23 1.15255 -0.00004 0.00000 0.07767 0.07731 1.22986 D24 -1.01093 -0.00002 0.00000 0.08359 0.08384 -0.92709 D25 -3.02396 -0.00003 0.00000 0.08005 0.07971 -2.94425 D26 2.95739 -0.00001 0.00000 0.07669 0.07600 3.03339 D27 0.79391 0.00001 0.00000 0.08260 0.08253 0.87644 D28 -1.21912 0.00000 0.00000 0.07907 0.07840 -1.14072 D29 2.94942 -0.00002 0.00000 -0.04343 -0.04256 2.90686 D30 -0.02315 0.00000 0.00000 -0.04068 -0.04049 -0.06364 D31 -0.59959 -0.00001 0.00000 -0.03633 -0.03526 -0.63486 D32 2.71102 0.00000 0.00000 -0.03358 -0.03319 2.67783 D33 2.73773 0.00000 0.00000 0.14541 0.14511 2.88284 D34 0.57442 0.00000 0.00000 0.12631 0.12665 0.70107 D35 -1.53243 0.00001 0.00000 0.15621 0.15644 -1.37598 D36 -0.79309 0.00000 0.00000 0.15553 0.15539 -0.63770 D37 -2.95639 0.00001 0.00000 0.13643 0.13693 -2.81947 D38 1.21994 0.00001 0.00000 0.16633 0.16672 1.38666 D39 -1.79322 0.00002 0.00000 -0.11790 -0.11790 -1.91112 D40 1.85250 0.00002 0.00000 -0.06936 -0.06940 1.78310 D41 -0.00102 0.00001 0.00000 -0.13876 -0.13871 -0.13973 D42 -2.63848 0.00001 0.00000 -0.09022 -0.09021 -2.72869 D43 2.63723 0.00000 0.00000 -0.08729 -0.08725 2.54998 D44 -0.00023 0.00000 0.00000 -0.03875 -0.03875 -0.03898 D45 1.20573 0.00001 0.00000 0.03697 0.03695 1.24268 D46 -1.93888 0.00002 0.00000 0.05330 0.05335 -1.88553 D47 -0.45672 -0.00001 0.00000 0.05157 0.05173 -0.40499 D48 2.68185 0.00000 0.00000 0.06791 0.06813 2.74999 D49 -3.12856 -0.00001 0.00000 0.00589 0.00585 -3.12271 D50 0.01001 0.00000 0.00000 0.02223 0.02225 0.03227 D51 3.12906 0.00000 0.00000 0.05875 0.05871 -3.09541 D52 -0.00962 0.00000 0.00000 0.04326 0.04316 0.03354 D53 0.45786 0.00000 0.00000 0.10418 0.10412 0.56198 D54 -2.68082 0.00000 0.00000 0.08869 0.08857 -2.59225 D55 -0.00101 0.00000 0.00000 -0.15756 -0.15749 -0.15850 D56 2.16446 0.00000 0.00000 -0.15896 -0.15947 2.00499 D57 -2.08953 0.00000 0.00000 -0.16085 -0.16068 -2.25021 D58 -2.16641 0.00000 0.00000 -0.17000 -0.16952 -2.33594 D59 -0.00094 0.00000 0.00000 -0.17140 -0.17151 -0.17245 D60 2.02825 0.00000 0.00000 -0.17329 -0.17271 1.85554 D61 -0.01603 0.00000 0.00000 0.00498 0.00510 -0.01092 D62 3.12318 0.00000 0.00000 0.01789 0.01801 3.14119 D63 0.01588 0.00000 0.00000 -0.02919 -0.02925 -0.01337 D64 -3.12341 0.00000 0.00000 -0.04142 -0.04153 3.11824 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.368631 0.001800 NO RMS Displacement 0.096789 0.001200 NO Predicted change in Energy=-9.743222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298403 0.958844 -0.424583 2 6 0 1.292610 1.406612 0.407609 3 6 0 1.543863 -1.260165 0.027577 4 6 0 2.435689 -0.420957 -0.633306 5 1 0 2.852199 1.665253 -1.060451 6 1 0 3.109225 -0.806514 -1.410751 7 6 0 -0.247627 0.758595 -1.044136 8 1 0 0.153938 1.468544 -1.771340 9 6 0 -0.154125 -0.643895 -1.113080 10 1 0 0.225292 -1.212053 -1.965186 11 1 0 1.440374 -2.322037 -0.244891 12 1 0 1.040832 2.480911 0.420859 13 6 0 1.111424 -0.885989 1.409114 14 1 0 0.210387 -1.482503 1.710039 15 6 0 0.854673 0.605839 1.583130 16 1 0 -0.233195 0.784713 1.800746 17 6 0 -1.453283 1.085889 -0.238819 18 6 0 -1.279057 -1.188364 -0.298764 19 8 0 -2.003595 2.116619 0.113359 20 8 0 -1.649335 -2.307265 0.017781 21 8 0 -2.045069 -0.116433 0.201826 22 1 0 1.951791 -1.181869 2.097768 23 1 0 1.419212 0.980669 2.482028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380094 0.000000 3 C 2.387003 2.705412 0.000000 4 C 1.402235 2.393771 1.391543 0.000000 5 H 1.100014 2.157409 3.384320 2.169840 0.000000 6 H 2.178634 3.391820 2.173694 1.098510 2.509662 7 C 2.627968 2.213554 2.904031 2.959782 3.229740 8 H 2.583075 2.459314 3.551598 3.173598 2.797261 9 C 3.009601 2.934300 2.136364 2.643298 3.791164 10 H 3.374025 3.691440 2.389989 2.699183 3.999760 11 H 3.395981 3.788194 1.101145 2.180739 4.307769 12 H 2.147777 1.103488 3.795176 3.387880 2.478029 13 C 2.859157 2.508358 1.495211 2.478188 3.954477 14 H 3.857019 3.348808 2.158303 3.401487 4.956123 15 C 2.497975 1.488246 2.525213 2.909727 3.478648 16 H 3.375115 2.157700 3.237837 3.808043 4.299006 17 C 3.758430 2.839130 3.815471 4.189308 4.421302 18 C 4.174273 3.721066 2.842628 3.807909 5.078442 19 O 4.487428 3.384621 4.898417 5.167595 5.016004 20 O 5.142742 4.753934 3.360510 4.546372 6.099778 21 O 4.518225 3.674522 3.770798 4.568082 5.361994 22 H 3.326417 3.160916 2.111451 2.876093 4.346399 23 H 3.036749 2.121479 3.325839 3.564139 3.882173 6 7 8 9 10 6 H 0.000000 7 C 3.721885 0.000000 8 H 3.746949 1.092753 0.000000 9 C 3.280930 1.407293 2.233967 0.000000 10 H 2.964612 2.226082 2.688544 1.092175 0.000000 11 H 2.537933 3.602560 4.284095 2.472315 2.380736 12 H 4.294206 2.602443 2.572392 3.680394 4.471722 13 C 3.456757 3.251171 4.071350 2.832258 3.503919 14 H 4.312720 3.580192 4.564194 2.967513 3.685193 15 C 4.005130 2.853230 3.533802 3.138320 4.036260 16 H 4.900763 2.845038 3.657498 3.246159 4.287135 17 C 5.076523 1.486358 2.253487 2.333301 3.328437 18 C 4.543054 2.325956 3.358737 1.491653 2.245126 19 O 6.083464 2.503486 2.937182 3.541910 4.513130 20 O 5.190072 3.534395 4.550767 2.506251 2.940387 21 O 5.444571 2.355608 3.352785 2.362808 3.324284 22 H 3.713523 4.298186 5.022645 3.877350 4.414669 23 H 4.604769 3.906597 4.464312 4.247281 5.100117 11 12 13 14 15 11 H 0.000000 12 H 4.865303 0.000000 13 C 2.214989 3.509651 0.000000 14 H 2.457527 4.249738 1.121718 0.000000 15 C 3.501024 2.213916 1.523730 2.189151 0.000000 16 H 4.078892 2.530676 2.180050 2.311981 1.123747 17 C 4.470710 2.932894 3.630662 3.628014 2.979363 18 C 2.946765 4.400377 2.953418 2.517986 3.363553 19 O 5.629470 3.081525 4.516412 4.517165 3.551390 20 O 3.100890 5.506913 3.402590 2.646231 4.148077 21 O 4.148802 4.039425 3.466007 3.037752 3.292139 22 H 2.655105 4.130112 1.126058 1.809199 2.159727 23 H 4.283037 2.577269 2.174923 2.850340 1.125709 16 17 18 19 20 16 H 0.000000 17 C 2.395652 0.000000 18 C 3.065094 2.281704 0.000000 19 O 2.784881 1.220359 3.408476 0.000000 20 O 3.839888 3.408485 1.220347 4.439074 0.000000 21 O 2.579049 1.410659 1.409397 2.235188 2.233880 22 H 2.954628 4.711358 4.022660 5.519327 4.308245 23 H 1.798052 3.957942 4.440514 4.314694 5.128255 21 22 23 21 O 0.000000 22 H 4.550235 0.000000 23 H 4.290011 2.260059 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 -2.237615 -0.912811 -0.563762 2 6 0 -1.272789 -1.391273 0.299281 3 6 0 -1.471962 1.285788 -0.036769 4 6 0 -2.347455 0.472653 -0.750011 5 1 0 -2.774601 -1.598557 -1.235648 6 1 0 -2.983411 0.883052 -1.546163 7 6 0 0.334053 -0.737246 -1.075538 8 1 0 -0.047166 -1.426940 -1.832574 9 6 0 0.262567 0.667529 -1.119921 10 1 0 -0.074010 1.257691 -1.975065 11 1 0 -1.342984 2.351189 -0.283358 12 1 0 -1.036428 -2.469149 0.301054 13 6 0 -1.101355 0.878412 1.353322 14 1 0 -0.205291 1.455843 1.702454 15 6 0 -0.872273 -0.620091 1.507479 16 1 0 0.203277 -0.818883 1.765320 17 6 0 1.501295 -1.097630 -0.228820 18 6 0 1.360676 1.179639 -0.249906 19 8 0 2.022688 -2.142900 0.124501 20 8 0 1.732957 2.286660 0.103869 21 8 0 2.090956 0.087158 0.259580 22 1 0 -1.964993 1.172847 2.013205 23 1 0 -1.478053 -1.004268 2.375038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214437 0.8786119 0.6747174 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 470.4995302297 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999084 0.031557 0.002100 -0.028833 Ang= 4.91 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) = -0.490111515798E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-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 0.008172649 -0.005888806 -0.008518257 2 6 -0.006467762 0.007052553 0.006059317 3 6 -0.001278389 -0.001006087 0.005619773 4 6 0.000078509 0.001813401 -0.000871689 5 1 0.001424636 0.000093920 0.000438291 6 1 -0.000138105 0.000412915 -0.000572351 7 6 -0.001386417 0.000963422 -0.001655712 8 1 -0.000863982 -0.000212333 0.000585778 9 6 -0.004684605 0.002924166 -0.002339458 10 1 0.001415464 -0.000930837 -0.000377535 11 1 0.003045875 -0.001183779 0.001570108 12 1 -0.001676451 -0.000533236 0.001493771 13 6 0.001781456 -0.000141768 -0.001761706 14 1 -0.000774142 0.000808543 -0.000031706 15 6 -0.000020754 -0.001657458 -0.001490941 16 1 -0.000026965 0.000574498 -0.000036719 17 6 0.002333005 -0.000953537 0.001335146 18 6 0.000406563 0.000496811 0.001172341 19 8 -0.000250670 -0.000206601 -0.000589236 20 8 -0.000352506 0.000094012 -0.000790847 21 8 -0.000329696 -0.000478895 0.000055347 22 1 -0.000679081 -0.001566908 0.000850278 23 1 0.000271368 -0.000473996 -0.000143994 ------------------------------------------------------------------- Cartesian Forces: Max 0.008518257 RMS 0.002513187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012618853 RMS 0.001857625 Search for a saddle point. Step number 40 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 20 21 25 26 35 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22533 0.00171 0.00719 0.00816 0.00904 Eigenvalues --- 0.01204 0.01426 0.01634 0.02197 0.02549 Eigenvalues --- 0.02711 0.03010 0.03193 0.03549 0.03877 Eigenvalues --- 0.04107 0.04239 0.04276 0.05005 0.05348 Eigenvalues --- 0.05910 0.06919 0.07389 0.08388 0.08607 Eigenvalues --- 0.08894 0.09458 0.10041 0.10406 0.10686 Eigenvalues --- 0.11539 0.13072 0.14999 0.16352 0.17326 Eigenvalues --- 0.19826 0.19944 0.21838 0.25912 0.29042 Eigenvalues --- 0.29640 0.30920 0.31449 0.31488 0.32399 Eigenvalues --- 0.32556 0.32939 0.35605 0.36316 0.36854 Eigenvalues --- 0.37162 0.40030 0.41430 0.43247 0.43942 Eigenvalues --- 0.46169 0.49977 0.52671 0.61282 0.70017 Eigenvalues --- 0.77318 1.19020 1.20290 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D34 1 -0.60961 -0.20872 0.19527 0.16843 0.15914 D31 D25 A7 D43 D4 1 -0.14890 -0.14889 0.14882 -0.14414 0.14264 RFO step: Lambda0=2.767020352D-04 Lambda=-2.40519762D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04433279 RMS(Int)= 0.00089152 Iteration 2 RMS(Cart)= 0.00121088 RMS(Int)= 0.00019949 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00019949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60800 0.01262 0.00000 0.03440 0.03450 2.64250 R2 2.64984 0.00031 0.00000 -0.01043 -0.01033 2.63951 R3 2.07873 0.00052 0.00000 -0.00077 -0.00077 2.07795 R4 4.18301 0.00379 0.00000 -0.08392 -0.08392 4.09909 R5 2.08529 -0.00012 0.00000 -0.00245 -0.00245 2.08284 R6 2.81238 0.00061 0.00000 0.00515 0.00514 2.81751 R7 2.62963 0.00345 0.00000 0.00749 0.00748 2.63711 R8 2.08086 0.00047 0.00000 0.00217 0.00217 2.08303 R9 2.82554 -0.00248 0.00000 -0.01428 -0.01434 2.81120 R10 2.07588 0.00018 0.00000 0.00172 0.00172 2.07760 R11 2.06500 -0.00085 0.00000 -0.00126 -0.00126 2.06375 R12 2.65940 -0.00185 0.00000 0.00512 0.00518 2.66458 R13 2.80881 -0.00084 0.00000 0.00180 0.00183 2.81064 R14 2.06391 0.00127 0.00000 0.00129 0.00129 2.06520 R15 2.81881 -0.00004 0.00000 -0.00566 -0.00566 2.81316 R16 2.11974 0.00018 0.00000 0.00246 0.00246 2.12220 R17 2.87943 0.00019 0.00000 -0.00287 -0.00297 2.87646 R18 2.12794 0.00042 0.00000 0.00152 0.00152 2.12946 R19 2.12357 0.00011 0.00000 0.00093 0.00093 2.12451 R20 2.12728 -0.00014 0.00000 0.00027 0.00027 2.12755 R21 2.30614 -0.00023 0.00000 0.00037 0.00037 2.30651 R22 2.66576 0.00004 0.00000 -0.00162 -0.00166 2.66410 R23 2.30612 -0.00018 0.00000 0.00043 0.00043 2.30655 R24 2.66337 -0.00083 0.00000 0.00030 0.00024 2.66361 A1 2.07187 -0.00139 0.00000 -0.01014 -0.01018 2.06169 A2 2.10263 0.00088 0.00000 0.00168 0.00152 2.10415 A3 2.09044 0.00088 0.00000 0.01315 0.01309 2.10353 A4 1.58745 0.00262 0.00000 0.02025 0.02041 1.60786 A5 2.08219 0.00265 0.00000 0.02294 0.02248 2.10467 A6 2.11317 -0.00309 0.00000 -0.01838 -0.01879 2.09438 A7 1.70532 -0.00395 0.00000 0.00680 0.00663 1.71195 A8 1.72719 0.00233 0.00000 0.01219 0.01237 1.73956 A9 2.03444 0.00006 0.00000 -0.01784 -0.01787 2.01657 A10 2.12267 -0.00058 0.00000 -0.01798 -0.01782 2.10486 A11 2.06378 0.00120 0.00000 0.01633 0.01576 2.07954 A12 2.02948 -0.00069 0.00000 -0.00353 -0.00322 2.02627 A13 2.04878 0.00123 0.00000 0.01218 0.01211 2.06089 A14 2.10684 -0.00098 0.00000 -0.00665 -0.00661 2.10023 A15 2.11461 0.00003 0.00000 -0.00404 -0.00401 2.11060 A16 1.56135 -0.00102 0.00000 0.01931 0.01932 1.58067 A17 1.85214 0.00400 0.00000 0.01096 0.01099 1.86313 A18 1.71592 -0.00217 0.00000 0.00112 0.00117 1.71709 A19 2.20242 -0.00031 0.00000 -0.00340 -0.00377 2.19865 A20 2.11248 0.00040 0.00000 -0.00501 -0.00521 2.10727 A21 1.87537 -0.00046 0.00000 -0.00667 -0.00674 1.86863 A22 2.18920 -0.00011 0.00000 0.00732 0.00701 2.19621 A23 1.86180 0.00051 0.00000 0.00399 0.00383 1.86563 A24 2.09212 0.00001 0.00000 0.00851 0.00824 2.10036 A25 1.92529 0.00070 0.00000 0.00698 0.00718 1.93247 A26 1.98151 0.00044 0.00000 -0.00171 -0.00239 1.97912 A27 1.85821 0.00013 0.00000 0.01113 0.01143 1.86964 A28 1.93335 -0.00041 0.00000 -0.01262 -0.01255 1.92080 A29 1.87096 -0.00074 0.00000 -0.01374 -0.01389 1.85706 A30 1.96818 0.00279 0.00000 0.01565 0.01494 1.98312 A31 1.93070 -0.00176 0.00000 -0.00869 -0.00853 1.92216 A32 1.87968 -0.00003 0.00000 -0.00217 -0.00194 1.87773 A33 1.91886 0.00094 0.00000 -0.00045 -0.00031 1.91855 A34 1.90995 -0.00259 0.00000 -0.00496 -0.00464 1.90531 A35 1.85235 0.00044 0.00000 -0.00040 -0.00052 1.85183 A36 2.35763 -0.00037 0.00000 -0.00359 -0.00362 2.35401 A37 1.89848 0.00074 0.00000 0.00462 0.00462 1.90309 A38 2.02701 -0.00036 0.00000 -0.00090 -0.00093 2.02608 A39 2.35336 -0.00013 0.00000 -0.00013 -0.00014 2.35322 A40 1.90305 0.00002 0.00000 0.00111 0.00104 1.90408 A41 2.02672 0.00011 0.00000 -0.00083 -0.00084 2.02588 A42 1.88523 -0.00083 0.00000 -0.00215 -0.00226 1.88298 A43 3.83972 0.00057 0.00000 0.00942 0.00904 3.84876 A44 2.07706 0.00010 0.00000 0.01902 0.01915 2.09621 D1 -1.19045 -0.00519 0.00000 -0.00960 -0.00956 -1.20000 D2 -2.92514 -0.00242 0.00000 -0.03152 -0.03220 -2.95734 D3 0.57347 -0.00125 0.00000 0.01475 0.01451 0.58798 D4 1.74663 -0.00307 0.00000 0.01788 0.01804 1.76468 D5 0.01194 -0.00031 0.00000 -0.00405 -0.00460 0.00734 D6 -2.77264 0.00086 0.00000 0.04223 0.04211 -2.73053 D7 -0.00770 -0.00123 0.00000 -0.00649 -0.00663 -0.01433 D8 2.96361 0.00063 0.00000 0.00284 0.00301 2.96662 D9 -2.94624 -0.00333 0.00000 -0.03242 -0.03283 -2.97907 D10 0.02507 -0.00147 0.00000 -0.02309 -0.02319 0.00187 D11 -1.09479 -0.00212 0.00000 -0.04678 -0.04681 -1.14160 D12 1.13449 -0.00197 0.00000 -0.04115 -0.04109 1.09340 D13 3.07110 -0.00219 0.00000 -0.04498 -0.04495 3.02615 D14 0.99519 0.00062 0.00000 -0.01952 -0.01961 0.97559 D15 -3.05872 0.00078 0.00000 -0.01389 -0.01388 -3.07260 D16 -1.12210 0.00056 0.00000 -0.01772 -0.01774 -1.13985 D17 3.06459 0.00024 0.00000 -0.03344 -0.03348 3.03111 D18 -0.98931 0.00039 0.00000 -0.02781 -0.02776 -1.01707 D19 0.94730 0.00017 0.00000 -0.03164 -0.03162 0.91568 D20 -0.45590 0.00067 0.00000 -0.05316 -0.05313 -0.50903 D21 -2.61285 -0.00128 0.00000 -0.05745 -0.05715 -2.67000 D22 1.65317 -0.00085 0.00000 -0.05110 -0.05093 1.60224 D23 1.22986 0.00453 0.00000 -0.02565 -0.02585 1.20401 D24 -0.92709 0.00259 0.00000 -0.02995 -0.02986 -0.95696 D25 -2.94425 0.00301 0.00000 -0.02359 -0.02365 -2.96790 D26 3.03339 0.00128 0.00000 -0.01610 -0.01664 3.01675 D27 0.87644 -0.00067 0.00000 -0.02039 -0.02066 0.85578 D28 -1.14072 -0.00024 0.00000 -0.01404 -0.01444 -1.15516 D29 2.90686 0.00195 0.00000 0.03665 0.03698 2.94384 D30 -0.06364 0.00019 0.00000 0.02753 0.02754 -0.03610 D31 -0.63486 0.00161 0.00000 0.02138 0.02175 -0.61310 D32 2.67783 -0.00015 0.00000 0.01226 0.01231 2.69014 D33 2.88284 -0.00086 0.00000 -0.07282 -0.07280 2.81004 D34 0.70107 -0.00121 0.00000 -0.06029 -0.06000 0.64107 D35 -1.37598 -0.00131 0.00000 -0.07931 -0.07915 -1.45514 D36 -0.63770 -0.00119 0.00000 -0.09091 -0.09096 -0.72866 D37 -2.81947 -0.00154 0.00000 -0.07838 -0.07816 -2.89763 D38 1.38666 -0.00163 0.00000 -0.09741 -0.09731 1.28935 D39 -1.91112 -0.00063 0.00000 0.06117 0.06118 -1.84994 D40 1.78310 -0.00141 0.00000 0.02317 0.02315 1.80625 D41 -0.13973 0.00113 0.00000 0.09390 0.09387 -0.04585 D42 -2.72869 0.00034 0.00000 0.05590 0.05584 -2.67285 D43 2.54998 0.00037 0.00000 0.05808 0.05811 2.60809 D44 -0.03898 -0.00041 0.00000 0.02008 0.02007 -0.01890 D45 1.24268 -0.00190 0.00000 -0.00313 -0.00314 1.23954 D46 -1.88553 -0.00286 0.00000 -0.01644 -0.01642 -1.90195 D47 -0.40499 0.00056 0.00000 -0.02569 -0.02566 -0.43065 D48 2.74999 -0.00041 0.00000 -0.03900 -0.03894 2.71104 D49 -3.12271 0.00147 0.00000 0.00737 0.00737 -3.11533 D50 0.03227 0.00050 0.00000 -0.00593 -0.00591 0.02635 D51 -3.09541 -0.00018 0.00000 -0.04373 -0.04374 -3.13915 D52 0.03354 0.00021 0.00000 -0.02789 -0.02794 0.00560 D53 0.56198 -0.00086 0.00000 -0.07885 -0.07889 0.48309 D54 -2.59225 -0.00046 0.00000 -0.06301 -0.06309 -2.65534 D55 -0.15850 0.00100 0.00000 0.07210 0.07215 -0.08636 D56 2.00499 0.00143 0.00000 0.07172 0.07159 2.07658 D57 -2.25021 0.00100 0.00000 0.06811 0.06812 -2.18209 D58 -2.33594 0.00005 0.00000 0.07413 0.07429 -2.26165 D59 -0.17245 0.00048 0.00000 0.07375 0.07373 -0.09872 D60 1.85554 0.00005 0.00000 0.07014 0.07026 1.92580 D61 -0.01092 -0.00038 0.00000 -0.01187 -0.01183 -0.02275 D62 3.14119 -0.00114 0.00000 -0.02231 -0.02228 3.11892 D63 -0.01337 0.00013 0.00000 0.02433 0.02430 0.01093 D64 3.11824 0.00043 0.00000 0.03684 0.03678 -3.12817 Item Value Threshold Converged? Maximum Force 0.012619 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.176025 0.001800 NO RMS Displacement 0.044265 0.001200 NO Predicted change in Energy=-1.242891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302410 0.946970 -0.458707 2 6 0 1.277821 1.413688 0.370617 3 6 0 1.547863 -1.267031 0.053391 4 6 0 2.434981 -0.433087 -0.628506 5 1 0 2.873736 1.644536 -1.088088 6 1 0 3.114446 -0.835695 -1.393330 7 6 0 -0.253609 0.775769 -1.026867 8 1 0 0.100440 1.500993 -1.762635 9 6 0 -0.150607 -0.626691 -1.130288 10 1 0 0.261535 -1.177033 -1.979758 11 1 0 1.489413 -2.341018 -0.187818 12 1 0 1.024292 2.485929 0.399678 13 6 0 1.083192 -0.875050 1.411129 14 1 0 0.145253 -1.428478 1.685288 15 6 0 0.869379 0.623888 1.567431 16 1 0 -0.205790 0.833176 1.820663 17 6 0 -1.447005 1.065050 -0.187660 18 6 0 -1.267014 -1.202503 -0.331426 19 8 0 -2.004088 2.080952 0.196207 20 8 0 -1.647867 -2.333515 -0.075367 21 8 0 -2.022243 -0.152674 0.229150 22 1 0 1.874123 -1.208027 2.141453 23 1 0 1.473966 0.994292 2.441970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398352 0.000000 3 C 2.394448 2.712897 0.000000 4 C 1.396769 2.397467 1.395501 0.000000 5 H 1.099606 2.174410 3.396783 2.172612 0.000000 6 H 2.170441 3.397709 2.175600 1.099418 2.510510 7 C 2.623995 2.169143 2.930067 2.974650 3.246351 8 H 2.618366 2.438158 3.613161 3.236819 2.857759 9 C 2.990773 2.907967 2.167010 2.640935 3.782447 10 H 3.315140 3.642655 2.407578 2.665184 3.947141 11 H 3.397824 3.801899 1.102292 2.174513 4.314102 12 H 2.176880 1.102190 3.805096 3.401157 2.518300 13 C 2.881411 2.521679 1.487622 2.486518 3.974977 14 H 3.859118 3.330011 2.157886 3.404012 4.957787 15 C 2.502637 1.490963 2.515597 2.896626 3.480079 16 H 3.391098 2.154235 3.257211 3.817791 4.313076 17 C 3.761053 2.803194 3.803411 4.184325 4.451446 18 C 4.168600 3.716653 2.841792 3.792760 5.081730 19 O 4.501194 3.353593 4.883210 5.167773 5.062908 20 O 5.149099 4.774943 3.371448 4.537317 6.106995 21 O 4.514974 3.655670 3.744108 4.547643 5.379191 22 H 3.404155 3.219444 2.114221 2.930489 4.423378 23 H 3.017032 2.122467 3.290038 3.519770 3.852724 6 7 8 9 10 6 H 0.000000 7 C 3.751654 0.000000 8 H 3.831544 1.092087 0.000000 9 C 3.282293 1.410035 2.233814 0.000000 10 H 2.932493 2.233117 2.691638 1.092857 0.000000 11 H 2.521903 3.668309 4.378394 2.552809 2.464466 12 H 4.314720 2.567627 2.549353 3.661911 4.434050 13 C 3.463023 3.233583 4.084624 2.835973 3.502060 14 H 4.318031 3.517609 4.524597 2.942425 3.675501 15 C 3.992093 2.830998 3.528444 3.143566 4.024343 16 H 4.913131 2.848510 3.657838 3.292776 4.324643 17 C 5.086581 1.487328 2.250595 2.330489 3.340308 18 C 4.523205 2.328989 3.350698 1.488659 2.248135 19 O 6.101872 2.502716 2.932993 3.539253 4.525741 20 O 5.163344 3.537931 4.539482 2.503576 2.934275 21 O 5.429967 2.359587 3.347776 2.361310 3.338297 22 H 3.764535 4.301271 5.072143 3.891243 4.425582 23 H 4.555167 3.881378 4.452192 4.245922 5.073097 11 12 13 14 15 11 H 0.000000 12 H 4.884763 0.000000 13 C 2.206968 3.510368 0.000000 14 H 2.479521 4.212848 1.123021 0.000000 15 C 3.500858 2.203371 1.522156 2.179553 0.000000 16 H 4.121070 2.502777 2.178814 2.292735 1.124241 17 C 4.497093 2.910527 3.566792 3.501556 2.939490 18 C 2.985754 4.403309 2.944009 2.472387 3.391981 19 O 5.648525 3.062105 4.443566 4.376428 3.501443 20 O 3.139304 5.531107 3.434454 2.671007 4.216817 21 O 4.158658 4.033941 3.400386 2.906209 3.279561 22 H 2.618621 4.171487 1.126862 1.801576 2.166777 23 H 4.247389 2.568685 2.170202 2.864936 1.125852 16 17 18 19 20 16 H 0.000000 17 C 2.372286 0.000000 18 C 3.146693 2.279224 0.000000 19 O 2.725743 1.220554 3.406281 0.000000 20 O 3.962632 3.406347 1.220575 4.437135 0.000000 21 O 2.608509 1.409781 1.409524 2.233943 2.233597 22 H 2.931800 4.649895 3.997737 5.444435 4.311082 23 H 1.798211 3.930907 4.475557 4.280320 5.211250 21 22 23 21 O 0.000000 22 H 4.466804 0.000000 23 H 4.293668 2.258460 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 -2.259323 -0.846501 -0.608707 2 6 0 -1.278084 -1.390797 0.225738 3 6 0 -1.452282 1.310555 0.046408 4 6 0 -2.342345 0.544309 -0.707301 5 1 0 -2.831338 -1.490009 -1.292687 6 1 0 -2.982993 1.009632 -1.470036 7 6 0 0.318254 -0.730889 -1.086287 8 1 0 -0.034068 -1.403599 -1.871134 9 6 0 0.263283 0.677750 -1.116489 10 1 0 -0.102834 1.286082 -1.947288 11 1 0 -1.351829 2.393316 -0.134104 12 1 0 -1.059804 -2.470946 0.204399 13 6 0 -1.045499 0.831415 1.394730 14 1 0 -0.100066 1.337740 1.727849 15 6 0 -0.884646 -0.680038 1.475938 16 1 0 0.174366 -0.938394 1.751009 17 6 0 1.473424 -1.104276 -0.227038 18 6 0 1.370330 1.172469 -0.252888 19 8 0 1.984976 -2.157272 0.118311 20 8 0 1.778188 2.274840 0.076097 21 8 0 2.072891 0.069560 0.273191 22 1 0 -1.849218 1.151265 2.116915 23 1 0 -1.529311 -1.076099 2.309657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206245 0.8828540 0.6767272 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 470.7313144027 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.011550 -0.002626 0.007220 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501450102071E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 -0.002773767 0.000439853 0.002240907 2 6 0.002025218 -0.002188828 -0.001786488 3 6 -0.000254931 0.000141822 -0.001528006 4 6 0.000214072 0.001266105 -0.000039382 5 1 0.000211493 -0.000200967 0.000339901 6 1 -0.000283444 -0.000135740 -0.000103931 7 6 0.000782719 0.000703893 0.001299812 8 1 -0.000385961 0.000225266 -0.000206395 9 6 0.000391410 -0.001446373 -0.000137231 10 1 -0.000094933 -0.000018067 -0.000057900 11 1 0.000333698 0.000099982 0.000191164 12 1 -0.000001294 -0.000032439 -0.000647892 13 6 0.000137449 0.001066110 0.001682398 14 1 -0.000505033 -0.000148994 -0.000712262 15 6 0.000479839 0.000618490 -0.000354556 16 1 0.000149449 0.000158426 0.000468176 17 6 -0.000449397 0.000247027 -0.000048548 18 6 0.000014595 -0.000331178 -0.000248139 19 8 0.000011840 0.000075072 -0.000028395 20 8 -0.000031269 -0.000029200 0.000017101 21 8 -0.000027168 -0.000020722 -0.000192315 22 1 -0.000259105 -0.000479114 0.000033195 23 1 0.000314521 -0.000010424 -0.000181214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773767 RMS 0.000779797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003524233 RMS 0.000455123 Search for a saddle point. Step number 41 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 20 21 22 24 25 26 28 29 30 31 32 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.21918 0.00005 0.00727 0.00822 0.01059 Eigenvalues --- 0.01189 0.01456 0.01628 0.02204 0.02524 Eigenvalues --- 0.02702 0.03034 0.03252 0.03578 0.03891 Eigenvalues --- 0.04112 0.04252 0.04293 0.05024 0.05333 Eigenvalues --- 0.05966 0.07230 0.07378 0.08376 0.08602 Eigenvalues --- 0.08877 0.09545 0.10088 0.10467 0.10712 Eigenvalues --- 0.11580 0.13123 0.15184 0.16380 0.17387 Eigenvalues --- 0.19850 0.20086 0.21861 0.25948 0.29057 Eigenvalues --- 0.29700 0.30963 0.31450 0.31507 0.32404 Eigenvalues --- 0.32553 0.32944 0.35598 0.36338 0.36865 Eigenvalues --- 0.37275 0.40141 0.41428 0.43475 0.44231 Eigenvalues --- 0.46226 0.49962 0.53408 0.61398 0.70167 Eigenvalues --- 0.77621 1.19019 1.20291 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D34 1 -0.62774 -0.20459 0.18729 0.17027 0.15790 A7 D31 D25 R7 D42 1 0.15384 -0.14928 -0.14372 0.14050 0.13938 RFO step: Lambda0=6.060565596D-06 Lambda=-1.38822999D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12249719 RMS(Int)= 0.00762092 Iteration 2 RMS(Cart)= 0.00986118 RMS(Int)= 0.00101802 Iteration 3 RMS(Cart)= 0.00007570 RMS(Int)= 0.00101502 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00101502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64250 -0.00352 0.00000 -0.03095 -0.03038 2.61213 R2 2.63951 -0.00131 0.00000 -0.00031 0.00093 2.64044 R3 2.07795 -0.00021 0.00000 -0.00055 -0.00055 2.07740 R4 4.09909 -0.00023 0.00000 -0.01656 -0.01656 4.08253 R5 2.08284 -0.00005 0.00000 0.00176 0.00176 2.08460 R6 2.81751 -0.00063 0.00000 -0.00933 -0.00996 2.80755 R7 2.63711 -0.00050 0.00000 -0.00742 -0.00682 2.63029 R8 2.08303 -0.00016 0.00000 -0.00219 -0.00219 2.08084 R9 2.81120 0.00078 0.00000 0.01756 0.01719 2.82839 R10 2.07760 -0.00005 0.00000 -0.00041 -0.00041 2.07719 R11 2.06375 0.00016 0.00000 0.00392 0.00392 2.06767 R12 2.66458 0.00151 0.00000 0.00556 0.00579 2.67037 R13 2.81064 0.00017 0.00000 0.00563 0.00575 2.81639 R14 2.06520 0.00002 0.00000 -0.00148 -0.00148 2.06372 R15 2.81316 -0.00007 0.00000 -0.00366 -0.00363 2.80952 R16 2.12220 0.00032 0.00000 0.00710 0.00710 2.12930 R17 2.87646 -0.00051 0.00000 -0.00322 -0.00445 2.87201 R18 2.12946 -0.00002 0.00000 -0.00347 -0.00347 2.12599 R19 2.12451 -0.00001 0.00000 -0.00037 -0.00037 2.12413 R20 2.12755 0.00002 0.00000 0.00172 0.00172 2.12927 R21 2.30651 0.00005 0.00000 -0.00017 -0.00017 2.30635 R22 2.66410 0.00026 0.00000 -0.00112 -0.00129 2.66281 R23 2.30655 0.00004 0.00000 -0.00045 -0.00045 2.30610 R24 2.66361 0.00029 0.00000 0.00347 0.00326 2.66687 A1 2.06169 0.00053 0.00000 0.00133 0.00014 2.06182 A2 2.10415 -0.00009 0.00000 0.01221 0.01280 2.11695 A3 2.10353 -0.00047 0.00000 -0.01219 -0.01154 2.09199 A4 1.60786 -0.00040 0.00000 0.02498 0.02557 1.63343 A5 2.10467 -0.00046 0.00000 -0.00566 -0.00482 2.09985 A6 2.09438 0.00069 0.00000 -0.00963 -0.01181 2.08257 A7 1.71195 0.00041 0.00000 -0.01845 -0.01866 1.69329 A8 1.73956 -0.00004 0.00000 0.01507 0.01498 1.75453 A9 2.01657 -0.00021 0.00000 0.00647 0.00746 2.02403 A10 2.10486 0.00010 0.00000 0.00234 0.00334 2.10819 A11 2.07954 -0.00015 0.00000 0.02450 0.02163 2.10117 A12 2.02627 0.00001 0.00000 -0.01243 -0.01128 2.01498 A13 2.06089 -0.00038 0.00000 -0.00263 -0.00396 2.05693 A14 2.10023 0.00036 0.00000 0.00683 0.00732 2.10755 A15 2.11060 -0.00003 0.00000 -0.00928 -0.00894 2.10166 A16 1.58067 -0.00015 0.00000 -0.02514 -0.02471 1.55596 A17 1.86313 -0.00004 0.00000 0.03807 0.03784 1.90097 A18 1.71709 0.00056 0.00000 0.03979 0.03940 1.75649 A19 2.19865 0.00002 0.00000 -0.00053 -0.00078 2.19787 A20 2.10727 -0.00010 0.00000 -0.02108 -0.02100 2.08627 A21 1.86863 -0.00008 0.00000 -0.00237 -0.00359 1.86504 A22 2.19621 0.00010 0.00000 0.00876 0.00839 2.20460 A23 1.86563 -0.00007 0.00000 0.00353 0.00355 1.86918 A24 2.10036 -0.00010 0.00000 0.00628 0.00585 2.10621 A25 1.93247 -0.00021 0.00000 -0.02478 -0.02379 1.90868 A26 1.97912 -0.00058 0.00000 0.00362 -0.00120 1.97792 A27 1.86964 0.00025 0.00000 0.00037 0.00259 1.87223 A28 1.92080 0.00030 0.00000 0.00585 0.00724 1.92803 A29 1.85706 -0.00013 0.00000 -0.00355 -0.00441 1.85265 A30 1.98312 -0.00036 0.00000 -0.00333 -0.00946 1.97366 A31 1.92216 0.00019 0.00000 0.00407 0.00627 1.92843 A32 1.87773 0.00001 0.00000 -0.01057 -0.00929 1.86845 A33 1.91855 -0.00010 0.00000 0.00422 0.00608 1.92463 A34 1.90531 0.00038 0.00000 -0.00035 0.00142 1.90673 A35 1.85183 -0.00009 0.00000 0.00626 0.00550 1.85733 A36 2.35401 0.00002 0.00000 -0.00115 -0.00115 2.35285 A37 1.90309 -0.00019 0.00000 -0.00097 -0.00101 1.90208 A38 2.02608 0.00017 0.00000 0.00213 0.00212 2.02820 A39 2.35322 0.00007 0.00000 0.00285 0.00293 2.35615 A40 1.90408 -0.00009 0.00000 -0.00228 -0.00245 1.90164 A41 2.02588 0.00002 0.00000 -0.00058 -0.00050 2.02538 A42 1.88298 0.00044 0.00000 0.00376 0.00324 1.88622 A43 3.84876 -0.00033 0.00000 0.00399 0.00138 3.85015 A44 2.09621 0.00031 0.00000 0.02587 0.02565 2.12185 D1 -1.20000 0.00066 0.00000 0.01200 0.01144 -1.18856 D2 -2.95734 0.00049 0.00000 0.01924 0.01853 -2.93880 D3 0.58798 0.00049 0.00000 0.04296 0.04198 0.62995 D4 1.76468 0.00045 0.00000 0.01929 0.01938 1.78405 D5 0.00734 0.00028 0.00000 0.02653 0.02647 0.03381 D6 -2.73053 0.00027 0.00000 0.05025 0.04991 -2.68062 D7 -0.01433 0.00015 0.00000 0.02196 0.02220 0.00788 D8 2.96662 -0.00023 0.00000 -0.01420 -0.01368 2.95294 D9 -2.97907 0.00033 0.00000 0.01210 0.01184 -2.96723 D10 0.00187 -0.00006 0.00000 -0.02406 -0.02404 -0.02216 D11 -1.14160 0.00021 0.00000 -0.11088 -0.11157 -1.25317 D12 1.09340 0.00017 0.00000 -0.11180 -0.11306 0.98034 D13 3.02615 0.00029 0.00000 -0.08899 -0.08919 2.93696 D14 0.97559 -0.00027 0.00000 -0.11432 -0.11433 0.86126 D15 -3.07260 -0.00032 0.00000 -0.11524 -0.11581 3.09477 D16 -1.13985 -0.00020 0.00000 -0.09243 -0.09195 -1.23180 D17 3.03111 -0.00040 0.00000 -0.10872 -0.10794 2.92317 D18 -1.01707 -0.00044 0.00000 -0.10964 -0.10943 -1.12650 D19 0.91568 -0.00032 0.00000 -0.08683 -0.08556 0.83012 D20 -0.50903 -0.00040 0.00000 -0.15906 -0.15902 -0.66805 D21 -2.67000 -0.00014 0.00000 -0.16531 -0.16487 -2.83486 D22 1.60224 -0.00014 0.00000 -0.16901 -0.16947 1.43277 D23 1.20401 -0.00072 0.00000 -0.12282 -0.12293 1.08109 D24 -0.95696 -0.00047 0.00000 -0.12907 -0.12877 -1.08573 D25 -2.96790 -0.00047 0.00000 -0.13276 -0.13338 -3.10128 D26 3.01675 -0.00034 0.00000 -0.13401 -0.13407 2.88268 D27 0.85578 -0.00008 0.00000 -0.14026 -0.13992 0.71586 D28 -1.15516 -0.00008 0.00000 -0.14396 -0.14452 -1.29969 D29 2.94384 -0.00019 0.00000 -0.00223 -0.00166 2.94218 D30 -0.03610 0.00016 0.00000 0.03259 0.03253 -0.00358 D31 -0.61310 -0.00031 0.00000 0.03422 0.03554 -0.57756 D32 2.69014 0.00005 0.00000 0.06905 0.06973 2.75987 D33 2.81004 -0.00019 0.00000 -0.16263 -0.16354 2.64649 D34 0.64107 0.00000 0.00000 -0.15374 -0.15391 0.48716 D35 -1.45514 -0.00030 0.00000 -0.17961 -0.17956 -1.63469 D36 -0.72866 -0.00027 0.00000 -0.12483 -0.12534 -0.85400 D37 -2.89763 -0.00008 0.00000 -0.11594 -0.11571 -3.01333 D38 1.28935 -0.00039 0.00000 -0.14181 -0.14135 1.14800 D39 -1.84994 0.00029 0.00000 0.14359 0.14358 -1.70637 D40 1.80625 0.00049 0.00000 0.10573 0.10574 1.91199 D41 -0.04585 0.00007 0.00000 0.14113 0.14131 0.09546 D42 -2.67285 0.00027 0.00000 0.10326 0.10347 -2.56938 D43 2.60809 -0.00029 0.00000 0.08503 0.08506 2.69315 D44 -0.01890 -0.00009 0.00000 0.04717 0.04722 0.02832 D45 1.23954 -0.00001 0.00000 -0.12741 -0.12751 1.11203 D46 -1.90195 -0.00009 0.00000 -0.11666 -0.11665 -2.01860 D47 -0.43065 -0.00016 0.00000 -0.11769 -0.11732 -0.54797 D48 2.71104 -0.00023 0.00000 -0.10695 -0.10646 2.60458 D49 -3.11533 0.00014 0.00000 -0.07167 -0.07174 3.09611 D50 0.02635 0.00006 0.00000 -0.06093 -0.06088 -0.03452 D51 -3.13915 -0.00004 0.00000 -0.02240 -0.02247 3.12157 D52 0.00560 0.00008 0.00000 -0.01885 -0.01891 -0.01331 D53 0.48309 0.00008 0.00000 -0.05870 -0.05869 0.42440 D54 -2.65534 0.00020 0.00000 -0.05515 -0.05514 -2.71048 D55 -0.08636 0.00003 0.00000 0.20093 0.19973 0.11337 D56 2.07658 -0.00007 0.00000 0.20710 0.20569 2.28227 D57 -2.18209 -0.00002 0.00000 0.21681 0.21662 -1.96548 D58 -2.26165 0.00049 0.00000 0.22637 0.22631 -2.03533 D59 -0.09872 0.00039 0.00000 0.23253 0.23227 0.13356 D60 1.92580 0.00044 0.00000 0.24224 0.24320 2.16900 D61 -0.02275 -0.00002 0.00000 0.04881 0.04894 0.02618 D62 3.11892 -0.00008 0.00000 0.05729 0.05753 -3.10674 D63 0.01093 -0.00004 0.00000 -0.01930 -0.01938 -0.00846 D64 -3.12817 0.00006 0.00000 -0.01651 -0.01659 3.13842 Item Value Threshold Converged? Maximum Force 0.003524 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.435925 0.001800 NO RMS Displacement 0.123674 0.001200 NO Predicted change in Energy=-1.302897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311857 0.941004 -0.477201 2 6 0 1.308620 1.437033 0.334071 3 6 0 1.533189 -1.242722 0.099014 4 6 0 2.435908 -0.445428 -0.598685 5 1 0 2.893671 1.602340 -1.134938 6 1 0 3.094703 -0.886219 -1.360223 7 6 0 -0.271013 0.759896 -0.974936 8 1 0 0.008523 1.540256 -1.689143 9 6 0 -0.136146 -0.632681 -1.173420 10 1 0 0.339533 -1.121312 -2.026411 11 1 0 1.462515 -2.322974 -0.102374 12 1 0 1.052744 2.509807 0.310374 13 6 0 0.999079 -0.799376 1.425036 14 1 0 -0.025833 -1.240679 1.581355 15 6 0 0.956660 0.711704 1.581990 16 1 0 -0.052965 1.036401 1.954418 17 6 0 -1.459386 0.958372 -0.097682 18 6 0 -1.260456 -1.287590 -0.454113 19 8 0 -1.999371 1.926411 0.413057 20 8 0 -1.635896 -2.439259 -0.306049 21 8 0 -2.040793 -0.295446 0.177031 22 1 0 1.657939 -1.249722 2.217991 23 1 0 1.701546 1.024625 2.367368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382277 0.000000 3 C 2.388934 2.699401 0.000000 4 C 1.397263 2.384213 1.391891 0.000000 5 H 1.099314 2.167419 3.386433 2.165750 0.000000 6 H 2.175161 3.385000 2.166747 1.099204 2.506810 7 C 2.636619 2.160382 2.901549 2.986937 3.278802 8 H 2.670815 2.407136 3.642400 3.320277 2.938550 9 C 2.992311 2.939999 2.185845 2.642129 3.765182 10 H 3.247039 3.613327 2.440694 2.624883 3.838832 11 H 3.393440 3.788380 1.101135 2.172325 4.303776 12 H 2.160273 1.103122 3.789059 3.387174 2.510266 13 C 2.893236 2.507498 1.496718 2.507031 3.988883 14 H 3.802918 3.241392 2.151253 3.383070 4.897398 15 C 2.475764 1.485692 2.520195 2.877929 3.453541 16 H 3.393266 2.154053 3.339582 3.861171 4.306632 17 C 3.790331 2.842073 3.720082 4.170728 4.521029 18 C 4.210533 3.826872 2.848230 3.793842 5.106074 19 O 4.511128 3.344927 4.756154 5.130394 5.142293 20 O 5.200022 4.909742 3.411580 4.543191 6.126872 21 O 4.571914 3.774217 3.698211 4.545886 5.447183 22 H 3.534254 3.299974 2.122658 3.030807 4.572027 23 H 2.910505 2.111579 3.211640 3.390842 3.744471 6 7 8 9 10 6 H 0.000000 7 C 3.766456 0.000000 8 H 3.939604 1.094164 0.000000 9 C 3.246162 1.413102 2.237980 0.000000 10 H 2.844299 2.239935 2.703195 1.092073 0.000000 11 H 2.512069 3.642880 4.422271 2.561240 2.531205 12 H 4.300405 2.542939 2.455299 3.672919 4.376557 13 C 3.486668 3.131186 4.019103 2.840510 3.528616 14 H 4.303054 3.255309 4.293127 2.823228 3.628184 15 C 3.972557 2.836789 3.505107 3.254825 4.094063 16 H 4.958945 2.950442 3.678748 3.546283 4.544973 17 C 5.073092 1.490368 2.241896 2.332301 3.358749 18 C 4.466491 2.332907 3.336514 1.486735 2.249385 19 O 6.083174 2.504896 2.932576 3.540829 4.550834 20 O 5.089380 3.541879 4.522566 2.503060 2.932397 21 O 5.393096 2.360698 3.324471 2.359052 3.347112 22 H 3.872990 4.237240 5.076441 3.886020 4.446306 23 H 4.414425 3.889995 4.425775 4.319833 5.075964 11 12 13 14 15 11 H 0.000000 12 H 4.867653 0.000000 13 C 2.206605 3.492283 0.000000 14 H 2.494291 4.104249 1.126777 0.000000 15 C 3.507455 2.204408 1.519801 2.185655 0.000000 16 H 4.220483 2.469089 2.181082 2.307597 1.124043 17 C 4.393719 2.980647 3.384139 3.116097 2.952866 18 C 2.934333 4.511713 2.979102 2.381097 3.613654 19 O 5.505234 3.109068 4.176687 3.910272 3.402945 20 O 3.107275 5.665864 3.553725 2.755212 4.496065 21 O 4.057352 4.178181 3.324498 2.631664 3.460200 22 H 2.564012 4.259028 1.125027 1.800132 2.177953 23 H 4.166915 2.618766 2.169891 2.955208 1.126762 16 17 18 19 20 16 H 0.000000 17 C 2.489020 0.000000 18 C 3.558087 2.282754 0.000000 19 O 2.637500 1.220466 3.409953 0.000000 20 O 4.437971 3.408588 1.220336 4.439403 0.000000 21 O 2.980668 1.409100 1.411247 2.234742 2.234556 22 H 2.867581 4.467184 3.957095 5.169286 4.316842 23 H 1.802491 4.009033 4.698994 4.281277 5.503105 21 22 23 21 O 0.000000 22 H 4.330910 0.000000 23 H 4.532688 2.279664 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 -2.353010 -0.482015 -0.723858 2 6 0 -1.487757 -1.270781 0.010906 3 6 0 -1.265908 1.408761 0.250913 4 6 0 -2.245989 0.905604 -0.599754 5 1 0 -2.997144 -0.913822 -1.503041 6 1 0 -2.783339 1.574480 -1.286855 7 6 0 0.248460 -0.653868 -1.117020 8 1 0 -0.113840 -1.242222 -1.965414 9 6 0 0.349966 0.754725 -1.067840 10 1 0 0.005704 1.455022 -1.831837 11 1 0 -1.011851 2.480179 0.246777 12 1 0 -1.406637 -2.351107 -0.196927 13 6 0 -0.882318 0.661572 1.489756 14 1 0 0.190223 0.891410 1.747550 15 6 0 -1.091729 -0.839454 1.376336 16 1 0 -0.168970 -1.387752 1.710041 17 6 0 1.340409 -1.196100 -0.259797 18 6 0 1.524393 1.078801 -0.215738 19 8 0 1.689507 -2.313954 0.083814 20 8 0 2.071418 2.108579 0.144179 21 8 0 2.099995 -0.123380 0.248007 22 1 0 -1.502105 1.073347 2.333552 23 1 0 -1.918502 -1.152970 2.074724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236423 0.8752301 0.6722604 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 470.2841717951 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997230 -0.047937 0.002063 0.056830 Ang= -8.53 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) = -0.495430093439E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.009953545 -0.003694709 -0.009308705 2 6 -0.006725561 0.009149484 0.006159008 3 6 -0.001981366 -0.000536948 0.004417812 4 6 -0.001700934 -0.003099055 -0.000194024 5 1 -0.000140391 0.000742827 -0.000549161 6 1 0.001225723 0.000480438 0.000477103 7 6 -0.002968152 -0.002999134 -0.003182035 8 1 0.001121585 -0.000763174 0.000593498 9 6 0.000626921 0.005824089 0.001415017 10 1 -0.000371131 0.000205901 -0.000014316 11 1 0.000484992 -0.000669838 -0.000159015 12 1 -0.000188113 0.000206378 0.000607136 13 6 0.000511466 -0.004386424 -0.005117738 14 1 0.001364917 0.001285389 0.000925350 15 6 -0.002011714 -0.001870245 0.003277652 16 1 -0.000123638 -0.000452529 -0.000490162 17 6 0.001035967 -0.001388501 -0.000061923 18 6 -0.000128775 0.001482602 0.000312108 19 8 -0.000589015 -0.000121570 -0.000656796 20 8 0.000150556 0.000144012 -0.000061305 21 8 0.000535436 -0.000519543 0.000920049 22 1 0.000252193 0.001102747 0.000408948 23 1 -0.000334510 -0.000122196 0.000281499 ------------------------------------------------------------------- Cartesian Forces: Max 0.009953545 RMS 0.002826265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013223429 RMS 0.001595099 Search for a saddle point. Step number 42 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 18 23 24 28 30 31 32 33 34 37 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20051 0.00256 0.00626 0.00852 0.00961 Eigenvalues --- 0.01198 0.01442 0.01635 0.02151 0.02528 Eigenvalues --- 0.02732 0.03047 0.03320 0.03587 0.03880 Eigenvalues --- 0.04126 0.04284 0.04324 0.05018 0.05322 Eigenvalues --- 0.06082 0.07346 0.07432 0.08359 0.08593 Eigenvalues --- 0.08855 0.09843 0.10106 0.10387 0.10669 Eigenvalues --- 0.11584 0.13175 0.15189 0.16390 0.17357 Eigenvalues --- 0.19868 0.20309 0.21169 0.26037 0.29006 Eigenvalues --- 0.29687 0.30946 0.31449 0.31514 0.32409 Eigenvalues --- 0.32558 0.32922 0.35578 0.36321 0.36848 Eigenvalues --- 0.37132 0.40163 0.41414 0.43654 0.44501 Eigenvalues --- 0.45811 0.49739 0.53928 0.61013 0.70096 Eigenvalues --- 0.77688 1.19016 1.20294 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D34 1 0.61300 0.18675 -0.18601 -0.18071 -0.17478 D31 D42 R7 A7 D40 1 0.15759 -0.14948 -0.14650 -0.14377 -0.14267 RFO step: Lambda0=6.131948023D-06 Lambda=-1.48133831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04297890 RMS(Int)= 0.00076100 Iteration 2 RMS(Cart)= 0.00105674 RMS(Int)= 0.00012546 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00012546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61213 0.01322 0.00000 0.02586 0.02594 2.63807 R2 2.64044 0.00364 0.00000 -0.00192 -0.00177 2.63868 R3 2.07740 0.00070 0.00000 0.00008 0.00008 2.07748 R4 4.08253 0.00029 0.00000 0.00689 0.00689 4.08942 R5 2.08460 0.00023 0.00000 -0.00211 -0.00211 2.08249 R6 2.80755 0.00382 0.00000 0.00970 0.00959 2.81714 R7 2.63029 0.00221 0.00000 0.00500 0.00506 2.63536 R8 2.08084 0.00066 0.00000 0.00231 0.00231 2.08315 R9 2.82839 -0.00247 0.00000 -0.01419 -0.01421 2.81418 R10 2.07719 0.00021 0.00000 0.00084 0.00084 2.07804 R11 2.06767 -0.00065 0.00000 -0.00254 -0.00254 2.06513 R12 2.67037 -0.00625 0.00000 -0.00528 -0.00524 2.66513 R13 2.81639 -0.00038 0.00000 -0.00296 -0.00296 2.81342 R14 2.06372 -0.00024 0.00000 0.00067 0.00067 2.06439 R15 2.80952 -0.00029 0.00000 0.00122 0.00125 2.81077 R16 2.12930 -0.00162 0.00000 -0.00576 -0.00576 2.12354 R17 2.87201 0.00203 0.00000 0.00436 0.00421 2.87621 R18 2.12599 -0.00001 0.00000 0.00172 0.00172 2.12771 R19 2.12413 -0.00018 0.00000 -0.00061 -0.00061 2.12352 R20 2.12927 -0.00006 0.00000 -0.00091 -0.00091 2.12836 R21 2.30635 -0.00011 0.00000 0.00008 0.00008 2.30642 R22 2.66281 -0.00072 0.00000 0.00079 0.00075 2.66356 R23 2.30610 -0.00019 0.00000 0.00043 0.00043 2.30653 R24 2.66687 -0.00128 0.00000 -0.00278 -0.00280 2.66407 A1 2.06182 -0.00229 0.00000 -0.00239 -0.00247 2.05935 A2 2.11695 0.00061 0.00000 -0.00788 -0.00784 2.10911 A3 2.09199 0.00176 0.00000 0.01015 0.01020 2.10219 A4 1.63343 0.00008 0.00000 -0.00972 -0.00963 1.62380 A5 2.09985 0.00148 0.00000 0.00495 0.00503 2.10489 A6 2.08257 -0.00215 0.00000 0.00058 0.00028 2.08285 A7 1.69329 -0.00058 0.00000 0.00387 0.00386 1.69716 A8 1.75453 0.00012 0.00000 -0.00656 -0.00660 1.74794 A9 2.02403 0.00085 0.00000 -0.00027 -0.00016 2.02387 A10 2.10819 -0.00071 0.00000 -0.00778 -0.00771 2.10049 A11 2.10117 0.00060 0.00000 -0.00688 -0.00716 2.09402 A12 2.01498 0.00005 0.00000 0.00754 0.00755 2.02253 A13 2.05693 0.00179 0.00000 0.00732 0.00712 2.06405 A14 2.10755 -0.00151 0.00000 -0.00782 -0.00787 2.09968 A15 2.10166 -0.00004 0.00000 0.00481 0.00478 2.10644 A16 1.55596 0.00075 0.00000 0.00674 0.00674 1.56269 A17 1.90097 -0.00175 0.00000 -0.02118 -0.02120 1.87977 A18 1.75649 0.00022 0.00000 -0.00781 -0.00787 1.74862 A19 2.19787 -0.00031 0.00000 -0.00347 -0.00358 2.19429 A20 2.08627 0.00035 0.00000 0.01438 0.01440 2.10067 A21 1.86504 0.00039 0.00000 0.00137 0.00116 1.86620 A22 2.20460 -0.00037 0.00000 -0.00377 -0.00383 2.20077 A23 1.86918 0.00047 0.00000 -0.00077 -0.00082 1.86836 A24 2.10621 -0.00007 0.00000 -0.00372 -0.00381 2.10240 A25 1.90868 0.00041 0.00000 0.01425 0.01430 1.92298 A26 1.97792 0.00209 0.00000 0.00392 0.00341 1.98133 A27 1.87223 -0.00029 0.00000 0.00302 0.00324 1.87547 A28 1.92803 -0.00126 0.00000 -0.00866 -0.00850 1.91953 A29 1.85265 0.00041 0.00000 0.00238 0.00221 1.85486 A30 1.97366 0.00067 0.00000 0.00824 0.00752 1.98118 A31 1.92843 -0.00018 0.00000 -0.00412 -0.00381 1.92463 A32 1.86845 0.00008 0.00000 0.00163 0.00173 1.87018 A33 1.92463 0.00004 0.00000 -0.00329 -0.00309 1.92154 A34 1.90673 -0.00079 0.00000 -0.00315 -0.00293 1.90381 A35 1.85733 0.00014 0.00000 0.00038 0.00028 1.85761 A36 2.35285 0.00007 0.00000 0.00060 0.00063 2.35349 A37 1.90208 0.00033 0.00000 0.00133 0.00123 1.90331 A38 2.02820 -0.00040 0.00000 -0.00186 -0.00182 2.02639 A39 2.35615 -0.00032 0.00000 -0.00220 -0.00218 2.35397 A40 1.90164 0.00040 0.00000 0.00140 0.00135 1.90299 A41 2.02538 -0.00008 0.00000 0.00081 0.00084 2.02622 A42 1.88622 -0.00160 0.00000 -0.00221 -0.00239 1.88383 A43 3.85015 0.00181 0.00000 0.00694 0.00665 3.85680 A44 2.12185 -0.00070 0.00000 -0.01383 -0.01394 2.10792 D1 -1.18856 -0.00126 0.00000 -0.00994 -0.01003 -1.19859 D2 -2.93880 -0.00088 0.00000 -0.00944 -0.00953 -2.94833 D3 0.62995 -0.00152 0.00000 -0.02326 -0.02336 0.60659 D4 1.78405 -0.00056 0.00000 -0.00974 -0.00975 1.77431 D5 0.03381 -0.00017 0.00000 -0.00923 -0.00925 0.02456 D6 -2.68062 -0.00082 0.00000 -0.02305 -0.02308 -2.70370 D7 0.00788 -0.00040 0.00000 -0.00195 -0.00187 0.00601 D8 2.95294 0.00097 0.00000 0.02319 0.02320 2.97614 D9 -2.96723 -0.00099 0.00000 -0.00037 -0.00035 -2.96758 D10 -0.02216 0.00038 0.00000 0.02477 0.02471 0.00255 D11 -1.25317 -0.00095 0.00000 0.03891 0.03883 -1.21434 D12 0.98034 -0.00141 0.00000 0.03273 0.03259 1.01293 D13 2.93696 -0.00147 0.00000 0.02352 0.02348 2.96044 D14 0.86126 0.00048 0.00000 0.04275 0.04276 0.90402 D15 3.09477 0.00003 0.00000 0.03658 0.03652 3.13129 D16 -1.23180 -0.00004 0.00000 0.02737 0.02741 -1.20439 D17 2.92317 0.00124 0.00000 0.04197 0.04207 2.96524 D18 -1.12650 0.00078 0.00000 0.03579 0.03583 -1.09067 D19 0.83012 0.00071 0.00000 0.02658 0.02672 0.85684 D20 -0.66805 0.00124 0.00000 0.05855 0.05850 -0.60955 D21 -2.83486 0.00083 0.00000 0.05994 0.05994 -2.77492 D22 1.43277 0.00071 0.00000 0.06071 0.06061 1.49339 D23 1.08109 0.00078 0.00000 0.04326 0.04323 1.12432 D24 -1.08573 0.00037 0.00000 0.04465 0.04468 -1.04105 D25 -3.10128 0.00025 0.00000 0.04542 0.04535 -3.05593 D26 2.88268 0.00043 0.00000 0.04408 0.04405 2.92673 D27 0.71586 0.00002 0.00000 0.04546 0.04549 0.76136 D28 -1.29969 -0.00010 0.00000 0.04624 0.04616 -1.25352 D29 2.94218 0.00082 0.00000 0.00545 0.00544 2.94762 D30 -0.00358 -0.00037 0.00000 -0.01811 -0.01824 -0.02182 D31 -0.57756 0.00064 0.00000 -0.01491 -0.01472 -0.59228 D32 2.75987 -0.00054 0.00000 -0.03848 -0.03841 2.72146 D33 2.64649 0.00014 0.00000 0.05298 0.05285 2.69935 D34 0.48716 -0.00002 0.00000 0.05072 0.05062 0.53778 D35 -1.63469 0.00068 0.00000 0.06455 0.06456 -1.57014 D36 -0.85400 -0.00020 0.00000 0.03066 0.03056 -0.82344 D37 -3.01333 -0.00035 0.00000 0.02841 0.02832 -2.98501 D38 1.14800 0.00035 0.00000 0.04223 0.04226 1.19026 D39 -1.70637 -0.00011 0.00000 -0.05463 -0.05464 -1.76101 D40 1.91199 -0.00022 0.00000 -0.03598 -0.03596 1.87602 D41 0.09546 -0.00072 0.00000 -0.06488 -0.06479 0.03067 D42 -2.56938 -0.00082 0.00000 -0.04623 -0.04611 -2.61549 D43 2.69315 0.00021 0.00000 -0.03725 -0.03728 2.65587 D44 0.02832 0.00011 0.00000 -0.01860 -0.01860 0.00972 D45 1.11203 0.00142 0.00000 0.06590 0.06589 1.17792 D46 -2.01860 0.00165 0.00000 0.05732 0.05735 -1.96125 D47 -0.54797 0.00034 0.00000 0.05912 0.05921 -0.48876 D48 2.60458 0.00056 0.00000 0.05054 0.05068 2.65526 D49 3.09611 -0.00028 0.00000 0.03987 0.03985 3.13596 D50 -0.03452 -0.00005 0.00000 0.03129 0.03131 -0.00321 D51 3.12157 0.00001 0.00000 0.00223 0.00220 3.12377 D52 -0.01331 -0.00016 0.00000 0.00011 0.00010 -0.01321 D53 0.42440 0.00003 0.00000 0.01969 0.01969 0.44409 D54 -2.71048 -0.00015 0.00000 0.01757 0.01758 -2.69289 D55 0.11337 0.00029 0.00000 -0.06615 -0.06641 0.04697 D56 2.28227 0.00058 0.00000 -0.06801 -0.06825 2.21401 D57 -1.96548 0.00031 0.00000 -0.07130 -0.07139 -2.03687 D58 -2.03533 -0.00081 0.00000 -0.08109 -0.08114 -2.11648 D59 0.13356 -0.00053 0.00000 -0.08295 -0.08299 0.05057 D60 2.16900 -0.00080 0.00000 -0.08624 -0.08613 2.08288 D61 0.02618 -0.00009 0.00000 -0.03130 -0.03126 -0.00508 D62 -3.10674 0.00009 0.00000 -0.03810 -0.03802 3.13843 D63 -0.00846 0.00013 0.00000 0.01965 0.01962 0.01116 D64 3.13842 0.00000 0.00000 0.01799 0.01797 -3.12680 Item Value Threshold Converged? Maximum Force 0.013223 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.162766 0.001800 NO RMS Displacement 0.043010 0.001200 NO Predicted change in Energy=-8.280296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310676 0.938154 -0.479385 2 6 0 1.298534 1.432448 0.345281 3 6 0 1.533417 -1.256586 0.084163 4 6 0 2.432249 -0.446776 -0.609476 5 1 0 2.886923 1.611511 -1.129853 6 1 0 3.108203 -0.876062 -1.363153 7 6 0 -0.270459 0.774938 -0.992239 8 1 0 0.038520 1.535067 -1.714036 9 6 0 -0.137279 -0.619401 -1.156886 10 1 0 0.315174 -1.126121 -2.012412 11 1 0 1.476157 -2.336276 -0.130734 12 1 0 1.044680 2.504807 0.340602 13 6 0 1.024781 -0.831296 1.417629 14 1 0 0.025911 -1.304476 1.620428 15 6 0 0.926658 0.679199 1.576828 16 1 0 -0.107127 0.965841 1.911301 17 6 0 -1.462851 0.997517 -0.128998 18 6 0 -1.253690 -1.255588 -0.407731 19 8 0 -2.023860 1.980898 0.326925 20 8 0 -1.624391 -2.404175 -0.225803 21 8 0 -2.027030 -0.249731 0.206787 22 1 0 1.730679 -1.239211 2.194189 23 1 0 1.628751 1.009758 2.393102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.395537 2.711873 0.000000 4 C 1.396328 2.393398 1.394571 0.000000 5 H 1.099354 2.175101 3.395849 2.171189 0.000000 6 H 2.169902 3.394534 2.172434 1.099649 2.508268 7 C 2.636649 2.164028 2.922276 2.990606 3.269228 8 H 2.653933 2.416392 3.641643 3.298135 2.908696 9 C 2.979508 2.920299 2.176564 2.632856 3.758124 10 H 3.254755 3.615520 2.428325 2.629020 3.858424 11 H 3.397038 3.802818 1.102356 2.171064 4.309701 12 H 2.174747 1.102006 3.801671 3.397033 2.520729 13 C 2.895365 2.519803 1.489200 2.497595 3.990557 14 H 3.828675 3.276633 2.152901 3.390957 4.924674 15 C 2.492103 1.490767 2.518625 2.883496 3.469578 16 H 3.400282 2.155464 3.311948 3.846848 4.316230 17 C 3.790224 2.835374 3.755534 4.181943 4.505467 18 C 4.185969 3.782381 2.830181 3.779024 5.087867 19 O 4.530524 3.367407 4.816062 5.160170 5.135605 20 O 5.169160 4.856882 3.374135 4.520503 6.106963 21 O 4.549460 3.729380 3.702104 4.537651 5.421970 22 H 3.496471 3.277648 2.119299 2.996781 4.529103 23 H 2.953189 2.116904 3.236758 3.432575 3.788973 6 7 8 9 10 6 H 0.000000 7 C 3.778721 0.000000 8 H 3.919134 1.092820 0.000000 9 C 3.262142 1.410328 2.232275 0.000000 10 H 2.878382 2.235563 2.692115 1.092430 0.000000 11 H 2.512898 3.670492 4.422776 2.569791 2.520530 12 H 4.311749 2.549216 2.484812 3.660624 4.387766 13 C 3.474967 3.172554 4.047186 2.832563 3.515060 14 H 4.311127 3.352287 4.379705 2.865211 3.648700 15 C 3.977620 2.835906 3.514412 3.208040 4.063956 16 H 4.944997 2.914390 3.672643 3.453647 4.466561 17 C 5.091951 1.488800 2.248426 2.329832 3.349396 18 C 4.481404 2.330542 3.341257 1.487395 2.247910 19 O 6.112008 2.503787 2.935592 3.538705 4.538407 20 O 5.101582 3.539394 4.527443 2.502766 2.930411 21 O 5.406257 2.360752 3.337898 2.359538 3.343474 22 H 3.831988 4.267865 5.082740 3.886276 4.439813 23 H 4.455843 3.888788 4.435467 4.286658 5.069124 11 12 13 14 15 11 H 0.000000 12 H 4.883074 0.000000 13 C 2.205932 3.505704 0.000000 14 H 2.496877 4.145658 1.123729 0.000000 15 C 3.508676 2.207947 1.522027 2.179039 0.000000 16 H 4.192931 2.482372 2.180511 2.292737 1.123720 17 C 4.444316 2.963133 3.453248 3.252088 2.953121 18 C 2.949013 4.470243 2.950151 2.398582 3.526441 19 O 5.576518 3.112973 4.288622 4.082693 3.458646 20 O 3.102748 5.616302 3.491837 2.709502 4.389137 21 O 4.091443 4.128048 3.334352 2.706553 3.385881 22 H 2.583332 4.233680 1.125936 1.799915 2.169764 23 H 4.193921 2.605583 2.169287 2.919212 1.126280 16 17 18 19 20 16 H 0.000000 17 C 2.449860 0.000000 18 C 3.409877 2.279895 0.000000 19 O 2.685973 1.220506 3.407010 0.000000 20 O 4.269228 3.406901 1.220561 4.437786 0.000000 21 O 2.840600 1.409495 1.409764 2.233863 2.234028 22 H 2.884408 4.538588 3.959383 5.286996 4.297673 23 H 1.802036 3.989879 4.613558 4.307408 5.394120 21 22 23 21 O 0.000000 22 H 4.364540 0.000000 23 H 4.441960 2.260048 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 -2.320939 -0.637047 -0.689630 2 6 0 -1.401908 -1.339024 0.092318 3 6 0 -1.341998 1.370913 0.175455 4 6 0 -2.290866 0.758161 -0.642476 5 1 0 -2.936785 -1.156016 -1.437951 6 1 0 -2.885680 1.350291 -1.352973 7 6 0 0.282362 -0.694242 -1.103720 8 1 0 -0.074038 -1.319060 -1.926422 9 6 0 0.303345 0.715863 -1.089926 10 1 0 -0.056984 1.372683 -1.885006 11 1 0 -1.162713 2.456246 0.104046 12 1 0 -1.262061 -2.423568 -0.044148 13 6 0 -0.937423 0.728089 1.456397 14 1 0 0.096170 1.059735 1.747021 15 6 0 -1.005203 -0.792020 1.421152 16 1 0 -0.022228 -1.229942 1.744774 17 6 0 1.407385 -1.152904 -0.243211 18 6 0 1.447831 1.126611 -0.233317 19 8 0 1.842362 -2.241311 0.097082 20 8 0 1.929069 2.195618 0.106395 21 8 0 2.084738 -0.027166 0.267265 22 1 0 -1.628669 1.109874 2.258987 23 1 0 -1.771865 -1.143775 2.167479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202324 0.8792890 0.6744532 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 470.4346706456 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999468 0.019328 -0.001160 -0.026247 Ang= 3.74 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) = -0.503497973482E-01 A.U. after 15 cycles NFock= 14 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 -0.001077203 0.000402845 0.000746393 2 6 0.000379809 -0.000989008 -0.000254113 3 6 -0.000035533 0.000348941 -0.000782912 4 6 0.000041055 -0.000249518 0.000002890 5 1 -0.000042808 0.000028804 0.000046136 6 1 0.000069852 -0.000080185 0.000113278 7 6 0.000105151 -0.000014294 -0.000290734 8 1 0.000069402 0.000191735 0.000161472 9 6 0.000494835 -0.000389720 0.000334060 10 1 -0.000204511 0.000098740 -0.000133989 11 1 -0.000202064 0.000067976 0.000002781 12 1 0.000258236 0.000070131 0.000159408 13 6 0.000244121 0.000261397 0.000047668 14 1 -0.000125041 -0.000250979 0.000284706 15 6 0.000121079 0.000494545 -0.000572700 16 1 -0.000126524 -0.000086510 -0.000258582 17 6 0.000336912 -0.000094024 0.000270991 18 6 -0.000215463 -0.000027256 -0.000132061 19 8 -0.000138068 0.000007874 -0.000213184 20 8 0.000033244 0.000026585 0.000051942 21 8 0.000111405 0.000095630 0.000287066 22 1 0.000108368 -0.000029703 0.000019923 23 1 -0.000206254 0.000115996 0.000109561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077203 RMS 0.000301236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198298 RMS 0.000203946 Search for a saddle point. Step number 43 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 12 18 20 21 22 23 24 27 28 29 30 31 32 34 36 37 38 39 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.20936 0.00180 0.00707 0.00886 0.01001 Eigenvalues --- 0.01179 0.01458 0.01632 0.02121 0.02480 Eigenvalues --- 0.02730 0.03126 0.03314 0.03632 0.03888 Eigenvalues --- 0.04126 0.04284 0.04308 0.04998 0.05349 Eigenvalues --- 0.06209 0.07394 0.07582 0.08375 0.08606 Eigenvalues --- 0.08886 0.09774 0.10102 0.10445 0.10681 Eigenvalues --- 0.11618 0.13162 0.15280 0.16380 0.17390 Eigenvalues --- 0.19838 0.20177 0.21596 0.26062 0.29049 Eigenvalues --- 0.29808 0.30990 0.31450 0.31520 0.32409 Eigenvalues --- 0.32555 0.32921 0.35555 0.36337 0.36865 Eigenvalues --- 0.37137 0.40210 0.41442 0.43668 0.44585 Eigenvalues --- 0.45815 0.49821 0.53977 0.61250 0.70209 Eigenvalues --- 0.77774 1.19017 1.20296 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D34 1 -0.61071 -0.18560 0.18542 0.18010 0.17645 D31 R7 D42 D25 D43 1 -0.16111 0.14521 0.14004 -0.13872 -0.13698 RFO step: Lambda0=1.939906981D-06 Lambda=-2.24442915D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04116667 RMS(Int)= 0.00069298 Iteration 2 RMS(Cart)= 0.00096978 RMS(Int)= 0.00012187 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00012187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 -0.00120 0.00000 -0.00711 -0.00706 2.63101 R2 2.63868 0.00000 0.00000 0.00105 0.00120 2.63988 R3 2.07748 -0.00003 0.00000 0.00044 0.00044 2.07792 R4 4.08942 -0.00061 0.00000 0.01889 0.01889 4.10831 R5 2.08249 0.00001 0.00000 0.00128 0.00128 2.08377 R6 2.81714 -0.00081 0.00000 -0.00504 -0.00511 2.81203 R7 2.63536 -0.00041 0.00000 -0.00062 -0.00052 2.63483 R8 2.08315 -0.00006 0.00000 -0.00046 -0.00046 2.08269 R9 2.81418 0.00021 0.00000 0.00391 0.00386 2.81804 R10 2.07804 0.00000 0.00000 -0.00063 -0.00063 2.07740 R11 2.06513 0.00005 0.00000 -0.00073 -0.00073 2.06440 R12 2.66513 0.00024 0.00000 0.00025 0.00027 2.66540 R13 2.81342 -0.00012 0.00000 -0.00176 -0.00175 2.81168 R14 2.06439 -0.00003 0.00000 0.00051 0.00051 2.06491 R15 2.81077 0.00014 0.00000 0.00247 0.00247 2.81324 R16 2.12354 0.00027 0.00000 0.00173 0.00173 2.12527 R17 2.87621 -0.00003 0.00000 0.00018 0.00003 2.87624 R18 2.12771 0.00009 0.00000 0.00045 0.00045 2.12816 R19 2.12352 0.00002 0.00000 0.00085 0.00085 2.12437 R20 2.12836 -0.00002 0.00000 -0.00025 -0.00025 2.12811 R21 2.30642 -0.00001 0.00000 0.00009 0.00009 2.30651 R22 2.66356 -0.00006 0.00000 0.00018 0.00017 2.66373 R23 2.30653 -0.00003 0.00000 -0.00010 -0.00010 2.30642 R24 2.66407 0.00007 0.00000 -0.00064 -0.00066 2.66341 A1 2.05935 0.00021 0.00000 0.00406 0.00390 2.06325 A2 2.10911 -0.00013 0.00000 -0.00230 -0.00222 2.10689 A3 2.10219 -0.00009 0.00000 -0.00178 -0.00170 2.10050 A4 1.62380 0.00002 0.00000 -0.01093 -0.01085 1.61295 A5 2.10489 -0.00017 0.00000 -0.00435 -0.00424 2.10065 A6 2.08285 0.00033 0.00000 0.01106 0.01080 2.09365 A7 1.69716 0.00042 0.00000 0.01053 0.01048 1.70764 A8 1.74794 -0.00052 0.00000 -0.00741 -0.00736 1.74057 A9 2.02387 -0.00013 0.00000 -0.00352 -0.00341 2.02046 A10 2.10049 0.00012 0.00000 0.00376 0.00387 2.10435 A11 2.09402 -0.00007 0.00000 -0.00716 -0.00755 2.08647 A12 2.02253 -0.00006 0.00000 -0.00153 -0.00135 2.02118 A13 2.06405 -0.00026 0.00000 -0.00483 -0.00495 2.05910 A14 2.09968 0.00021 0.00000 0.00384 0.00391 2.10359 A15 2.10644 0.00003 0.00000 0.00179 0.00184 2.10828 A16 1.56269 0.00017 0.00000 0.00310 0.00311 1.56581 A17 1.87977 -0.00007 0.00000 -0.00584 -0.00587 1.87390 A18 1.74862 -0.00032 0.00000 -0.01783 -0.01787 1.73076 A19 2.19429 0.00009 0.00000 0.00989 0.00987 2.20416 A20 2.10067 -0.00004 0.00000 -0.00168 -0.00175 2.09891 A21 1.86620 0.00003 0.00000 0.00145 0.00133 1.86754 A22 2.20077 -0.00006 0.00000 -0.00453 -0.00459 2.19619 A23 1.86836 -0.00012 0.00000 -0.00197 -0.00199 1.86637 A24 2.10240 0.00013 0.00000 -0.00092 -0.00098 2.10142 A25 1.92298 -0.00001 0.00000 0.00179 0.00197 1.92494 A26 1.98133 -0.00014 0.00000 0.00000 -0.00059 1.98074 A27 1.87547 0.00000 0.00000 -0.00435 -0.00409 1.87138 A28 1.91953 0.00006 0.00000 0.00031 0.00045 1.91998 A29 1.85486 -0.00003 0.00000 -0.00043 -0.00055 1.85431 A30 1.98118 -0.00010 0.00000 0.00006 -0.00068 1.98049 A31 1.92463 0.00001 0.00000 -0.00013 0.00006 1.92469 A32 1.87018 0.00000 0.00000 0.00434 0.00455 1.87473 A33 1.92154 -0.00004 0.00000 -0.00262 -0.00237 1.91917 A34 1.90381 0.00014 0.00000 0.00214 0.00233 1.90614 A35 1.85761 0.00000 0.00000 -0.00381 -0.00390 1.85370 A36 2.35349 -0.00005 0.00000 -0.00033 -0.00034 2.35315 A37 1.90331 0.00007 0.00000 0.00033 0.00030 1.90361 A38 2.02639 -0.00003 0.00000 0.00002 0.00001 2.02640 A39 2.35397 0.00001 0.00000 -0.00075 -0.00075 2.35322 A40 1.90299 0.00002 0.00000 0.00080 0.00078 1.90377 A41 2.02622 -0.00002 0.00000 -0.00003 -0.00002 2.02620 A42 1.88383 -0.00001 0.00000 -0.00054 -0.00059 1.88324 A43 3.85680 -0.00014 0.00000 -0.00435 -0.00467 3.85212 A44 2.10792 0.00006 0.00000 0.00022 0.00021 2.10813 D1 -1.19859 0.00056 0.00000 0.00244 0.00242 -1.19616 D2 -2.94833 0.00008 0.00000 -0.00253 -0.00260 -2.95093 D3 0.60659 0.00003 0.00000 -0.01054 -0.01066 0.59593 D4 1.77431 0.00048 0.00000 0.00214 0.00218 1.77649 D5 0.02456 0.00000 0.00000 -0.00283 -0.00285 0.02172 D6 -2.70370 -0.00005 0.00000 -0.01083 -0.01090 -2.71460 D7 0.00601 0.00017 0.00000 -0.00798 -0.00798 -0.00198 D8 2.97614 0.00006 0.00000 -0.00260 -0.00253 2.97361 D9 -2.96758 0.00026 0.00000 -0.00763 -0.00768 -2.97527 D10 0.00255 0.00015 0.00000 -0.00225 -0.00223 0.00032 D11 -1.21434 0.00006 0.00000 0.03148 0.03142 -1.18292 D12 1.01293 0.00021 0.00000 0.04197 0.04187 1.05480 D13 2.96044 0.00009 0.00000 0.03430 0.03428 2.99472 D14 0.90402 -0.00005 0.00000 0.02655 0.02654 0.93056 D15 3.13129 0.00010 0.00000 0.03704 0.03699 -3.11490 D16 -1.20439 -0.00002 0.00000 0.02937 0.02940 -1.17499 D17 2.96524 -0.00019 0.00000 0.02394 0.02401 2.98925 D18 -1.09067 -0.00004 0.00000 0.03443 0.03446 -1.05621 D19 0.85684 -0.00016 0.00000 0.02677 0.02687 0.88370 D20 -0.60955 0.00003 0.00000 0.05333 0.05338 -0.55617 D21 -2.77492 0.00016 0.00000 0.05684 0.05695 -2.71797 D22 1.49339 0.00015 0.00000 0.05902 0.05902 1.55240 D23 1.12432 -0.00017 0.00000 0.03903 0.03900 1.16332 D24 -1.04105 -0.00004 0.00000 0.04254 0.04257 -0.99848 D25 -3.05593 -0.00005 0.00000 0.04471 0.04464 -3.01129 D26 2.92673 0.00000 0.00000 0.04608 0.04607 2.97280 D27 0.76136 0.00012 0.00000 0.04959 0.04964 0.81100 D28 -1.25352 0.00012 0.00000 0.05177 0.05171 -1.20181 D29 2.94762 -0.00007 0.00000 0.00338 0.00350 2.95112 D30 -0.02182 0.00003 0.00000 -0.00223 -0.00218 -0.02400 D31 -0.59228 -0.00013 0.00000 -0.01117 -0.01104 -0.60332 D32 2.72146 -0.00004 0.00000 -0.01677 -0.01672 2.70474 D33 2.69935 0.00012 0.00000 0.05534 0.05526 2.75461 D34 0.53778 0.00014 0.00000 0.05356 0.05358 0.59136 D35 -1.57014 0.00008 0.00000 0.05335 0.05337 -1.51677 D36 -0.82344 0.00010 0.00000 0.04267 0.04264 -0.78080 D37 -2.98501 0.00012 0.00000 0.04089 0.04096 -2.94405 D38 1.19026 0.00006 0.00000 0.04067 0.04074 1.23100 D39 -1.76101 -0.00032 0.00000 -0.05283 -0.05281 -1.81382 D40 1.87602 -0.00026 0.00000 -0.03748 -0.03750 1.83853 D41 0.03067 -0.00011 0.00000 -0.04861 -0.04864 -0.01797 D42 -2.61549 -0.00005 0.00000 -0.03326 -0.03332 -2.64881 D43 2.65587 0.00005 0.00000 -0.03088 -0.03085 2.62503 D44 0.00972 0.00011 0.00000 -0.01554 -0.01553 -0.00581 D45 1.17792 0.00018 0.00000 0.04462 0.04462 1.22254 D46 -1.96125 0.00015 0.00000 0.03341 0.03341 -1.92784 D47 -0.48876 0.00019 0.00000 0.05215 0.05212 -0.43664 D48 2.65526 0.00015 0.00000 0.04094 0.04090 2.69616 D49 3.13596 -0.00001 0.00000 0.03153 0.03155 -3.11568 D50 -0.00321 -0.00004 0.00000 0.02032 0.02034 0.01712 D51 3.12377 -0.00001 0.00000 0.00980 0.00979 3.13356 D52 -0.01321 -0.00014 0.00000 0.00593 0.00591 -0.00730 D53 0.44409 0.00011 0.00000 0.02531 0.02531 0.46940 D54 -2.69289 -0.00002 0.00000 0.02144 0.02143 -2.67146 D55 0.04697 -0.00015 0.00000 -0.07002 -0.07003 -0.02306 D56 2.21401 -0.00024 0.00000 -0.07218 -0.07227 2.14174 D57 -2.03687 -0.00018 0.00000 -0.07703 -0.07698 -2.11385 D58 -2.11648 -0.00009 0.00000 -0.07260 -0.07253 -2.18901 D59 0.05057 -0.00018 0.00000 -0.07476 -0.07478 -0.02420 D60 2.08288 -0.00012 0.00000 -0.07961 -0.07948 2.00339 D61 -0.00508 -0.00004 0.00000 -0.01658 -0.01659 -0.02166 D62 3.13843 -0.00007 0.00000 -0.02543 -0.02544 3.11299 D63 0.01116 0.00011 0.00000 0.00687 0.00687 0.01802 D64 -3.12680 0.00001 0.00000 0.00381 0.00381 -3.12299 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.149784 0.001800 NO RMS Displacement 0.041119 0.001200 NO Predicted change in Energy=-1.225398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306449 0.944554 -0.465995 2 6 0 1.294041 1.423342 0.361177 3 6 0 1.538803 -1.258448 0.063690 4 6 0 2.433674 -0.437853 -0.621791 5 1 0 2.882989 1.630843 -1.102942 6 1 0 3.110598 -0.854222 -1.381331 7 6 0 -0.261266 0.770798 -1.010528 8 1 0 0.070001 1.519586 -1.733707 9 6 0 -0.144384 -0.628405 -1.144689 10 1 0 0.281485 -1.155471 -2.001913 11 1 0 1.480484 -2.335661 -0.161843 12 1 0 1.044275 2.497311 0.371876 13 6 0 1.052668 -0.850505 1.413156 14 1 0 0.080112 -1.363700 1.648932 15 6 0 0.898998 0.655304 1.572950 16 1 0 -0.157674 0.904396 1.864758 17 6 0 -1.452836 1.028029 -0.157436 18 6 0 -1.260222 -1.233347 -0.366749 19 8 0 -2.017943 2.029428 0.251960 20 8 0 -1.636689 -2.373266 -0.146540 21 8 0 -2.019226 -0.204411 0.226254 22 1 0 1.799703 -1.230189 2.165514 23 1 0 1.550584 1.006327 2.421728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392272 0.000000 3 C 2.392292 2.709318 0.000000 4 C 1.396964 2.393540 1.394293 0.000000 5 H 1.099588 2.170589 3.393504 2.170919 0.000000 6 H 2.172577 3.394629 2.173021 1.099313 2.510947 7 C 2.630565 2.174022 2.917539 2.979036 3.261068 8 H 2.634284 2.428183 3.620149 3.264180 2.884986 9 C 2.990219 2.923416 2.165699 2.637445 3.777689 10 H 3.296912 3.641392 2.420365 2.655490 3.916569 11 H 3.396253 3.799791 1.102114 2.172970 4.311130 12 H 2.169369 1.102682 3.800692 3.396026 2.511319 13 C 2.885379 2.517003 1.491243 2.493686 3.979688 14 H 3.841553 3.301445 2.156815 3.398916 4.939253 15 C 2.494369 1.488064 2.519854 2.892596 3.471066 16 H 3.392038 2.153494 3.286300 3.834011 4.310522 17 C 3.772850 2.823219 3.771840 4.179641 4.478476 18 C 4.180220 3.756612 2.832040 3.787179 5.090360 19 O 4.515837 3.368755 4.847269 5.164089 5.100370 20 O 5.163170 4.822985 3.372057 4.532058 6.113517 21 O 4.528884 3.693985 3.714430 4.538942 5.400615 22 H 3.451252 3.248469 2.118144 2.966275 4.476809 23 H 2.985647 2.117920 3.269509 3.482601 3.819506 6 7 8 9 10 6 H 0.000000 7 C 3.761337 0.000000 8 H 3.873546 1.092432 0.000000 9 C 3.271377 1.410471 2.237580 0.000000 10 H 2.912002 2.233368 2.696773 1.092702 0.000000 11 H 2.517753 3.661154 4.395809 2.553606 2.493251 12 H 4.310011 2.568332 2.517665 3.671918 4.422617 13 C 3.470482 3.198327 4.060260 2.832814 3.514317 14 H 4.315774 3.427149 4.444736 2.897477 3.662319 15 C 3.987182 2.834416 3.516845 3.181528 4.054612 16 H 4.930662 2.880251 3.657764 3.377339 4.403073 17 C 5.085835 1.487875 2.246172 2.330340 3.343297 18 C 4.503019 2.330013 3.349135 1.488704 2.248708 19 O 6.106146 2.502786 2.926145 3.539057 4.528895 20 O 5.135069 3.538842 4.537200 2.503561 2.933399 21 O 5.414950 2.360315 3.343424 2.360992 3.341035 22 H 3.799988 4.282381 5.075140 3.885752 4.435991 23 H 4.512044 3.888272 4.441080 4.273710 5.084543 11 12 13 14 15 11 H 0.000000 12 H 4.881880 0.000000 13 C 2.206658 3.506025 0.000000 14 H 2.486897 4.179461 1.124644 0.000000 15 C 3.506210 2.203786 1.522042 2.180075 0.000000 16 H 4.157961 2.492139 2.179116 2.290716 1.124168 17 C 4.463048 2.945255 3.503313 3.366492 2.943516 18 C 2.961174 4.446806 2.943483 2.424141 3.462899 19 O 5.609298 3.100077 4.367041 4.226900 3.484506 20 O 3.117438 5.583802 3.461805 2.681483 4.307969 21 O 4.115922 4.087243 3.355996 2.788402 3.326971 22 H 2.596260 4.205005 1.126172 1.800465 2.171977 23 H 4.224765 2.584816 2.170936 2.894224 1.126146 16 17 18 19 20 16 H 0.000000 17 C 2.404579 0.000000 18 C 3.281033 2.279196 0.000000 19 O 2.706920 1.220553 3.406265 0.000000 20 O 4.120178 3.406278 1.220506 4.437102 0.000000 21 O 2.716528 1.409584 1.409414 2.233987 2.233661 22 H 2.911740 4.590714 3.971839 5.372263 4.296628 23 H 1.799653 3.958925 4.548887 4.299886 5.308141 21 22 23 21 O 0.000000 22 H 4.404222 0.000000 23 H 4.362286 2.264886 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 -2.296258 -0.733925 -0.647097 2 6 0 -1.353208 -1.361406 0.162437 3 6 0 -1.387789 1.347102 0.105947 4 6 0 -2.315045 0.662555 -0.678684 5 1 0 -2.898126 -1.313969 -1.361518 6 1 0 -2.930868 1.196160 -1.416598 7 6 0 0.295591 -0.710387 -1.096137 8 1 0 -0.063290 -1.363661 -1.894789 9 6 0 0.287556 0.700037 -1.104333 10 1 0 -0.066283 1.332976 -1.921758 11 1 0 -1.241674 2.432478 -0.017591 12 1 0 -1.184137 -2.448053 0.081680 13 6 0 -0.983215 0.783733 1.426076 14 1 0 0.015290 1.197317 1.737138 15 6 0 -0.947349 -0.737681 1.451072 16 1 0 0.076531 -1.092543 1.750233 17 6 0 1.432624 -1.133983 -0.235036 18 6 0 1.415664 1.145143 -0.240914 19 8 0 1.906637 -2.208556 0.097161 20 8 0 1.867054 2.228369 0.094502 21 8 0 2.074108 0.011850 0.277302 22 1 0 -1.727327 1.150924 2.187476 23 1 0 -1.653945 -1.112067 2.244016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203078 0.8812876 0.6757568 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 470.6140565680 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.013814 -0.000565 -0.012944 Ang= 2.17 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) = -0.503849875465E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.001830143 -0.000694935 -0.001349257 2 6 -0.001023472 0.001819236 0.000250295 3 6 -0.000512465 -0.000197835 0.001181059 4 6 -0.000066119 0.000019855 0.000148274 5 1 0.000076884 -0.000006689 -0.000069209 6 1 -0.000028650 0.000120169 -0.000114410 7 6 -0.000431217 -0.000054162 0.000453759 8 1 0.000128886 -0.000312604 -0.000221780 9 6 -0.000022378 0.000822009 -0.000301582 10 1 0.000106656 -0.000134546 0.000127914 11 1 0.000133752 -0.000064758 0.000001012 12 1 -0.000226122 -0.000108843 -0.000145855 13 6 -0.000177252 -0.000620997 -0.000624819 14 1 0.000337975 0.000211852 -0.000275845 15 6 -0.000222584 -0.000931018 0.000950033 16 1 0.000022560 0.000085308 0.000109294 17 6 -0.000313909 0.000139336 -0.000289382 18 6 0.000327868 -0.000092620 0.000113764 19 8 0.000109887 0.000014205 0.000244270 20 8 -0.000050602 -0.000069012 -0.000085068 21 8 -0.000093224 -0.000050401 -0.000078561 22 1 -0.000015546 0.000188251 0.000000612 23 1 0.000108929 -0.000081802 -0.000024519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001830143 RMS 0.000491721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002068334 RMS 0.000279238 Search for a saddle point. Step number 44 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 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36 37 38 39 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20474 0.00268 0.00623 0.00860 0.00956 Eigenvalues --- 0.01148 0.01281 0.01636 0.02108 0.02506 Eigenvalues --- 0.02704 0.03222 0.03282 0.03628 0.03909 Eigenvalues --- 0.04124 0.04269 0.04331 0.04967 0.05338 Eigenvalues --- 0.06123 0.07384 0.07455 0.08400 0.08608 Eigenvalues --- 0.08851 0.09789 0.10137 0.10477 0.10705 Eigenvalues --- 0.11643 0.13151 0.15320 0.16358 0.17477 Eigenvalues --- 0.19840 0.20185 0.21835 0.26117 0.29115 Eigenvalues --- 0.29970 0.31093 0.31450 0.31562 0.32407 Eigenvalues --- 0.32561 0.32959 0.35552 0.36379 0.36888 Eigenvalues --- 0.37280 0.40349 0.41472 0.43783 0.44900 Eigenvalues --- 0.45969 0.49968 0.54136 0.61284 0.70316 Eigenvalues --- 0.77901 1.19019 1.20301 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D34 1 -0.60549 -0.18955 0.18660 0.17853 0.17682 D31 D25 R7 D43 D33 1 -0.15963 -0.15159 0.14471 -0.14114 0.13994 RFO step: Lambda0=2.983548410D-08 Lambda=-7.11642990D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01472597 RMS(Int)= 0.00008146 Iteration 2 RMS(Cart)= 0.00012466 RMS(Int)= 0.00001278 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63101 0.00207 0.00000 0.00425 0.00425 2.63526 R2 2.63988 0.00017 0.00000 -0.00044 -0.00043 2.63945 R3 2.07792 0.00008 0.00000 -0.00019 -0.00019 2.07773 R4 4.10831 0.00011 0.00000 -0.00554 -0.00554 4.10276 R5 2.08377 -0.00006 0.00000 -0.00093 -0.00093 2.08283 R6 2.81203 0.00128 0.00000 0.00362 0.00361 2.81564 R7 2.63483 0.00057 0.00000 0.00030 0.00031 2.63514 R8 2.08269 0.00006 0.00000 0.00030 0.00030 2.08299 R9 2.81804 -0.00078 0.00000 -0.00298 -0.00299 2.81505 R10 2.07740 0.00002 0.00000 0.00031 0.00031 2.07771 R11 2.06440 -0.00003 0.00000 0.00026 0.00026 2.06466 R12 2.66540 -0.00057 0.00000 -0.00067 -0.00067 2.66473 R13 2.81168 0.00013 0.00000 0.00049 0.00049 2.81216 R14 2.06491 0.00001 0.00000 -0.00018 -0.00018 2.06473 R15 2.81324 -0.00013 0.00000 -0.00088 -0.00088 2.81237 R16 2.12527 -0.00045 0.00000 -0.00139 -0.00139 2.12388 R17 2.87624 0.00010 0.00000 0.00012 0.00010 2.87635 R18 2.12816 -0.00007 0.00000 0.00014 0.00014 2.12830 R19 2.12437 0.00003 0.00000 -0.00034 -0.00034 2.12402 R20 2.12811 0.00002 0.00000 0.00005 0.00005 2.12816 R21 2.30651 0.00004 0.00000 -0.00004 -0.00004 2.30647 R22 2.66373 0.00012 0.00000 0.00023 0.00022 2.66395 R23 2.30642 0.00006 0.00000 0.00006 0.00006 2.30648 R24 2.66341 0.00009 0.00000 0.00044 0.00043 2.66384 A1 2.06325 -0.00050 0.00000 -0.00172 -0.00174 2.06152 A2 2.10689 0.00029 0.00000 0.00088 0.00089 2.10778 A3 2.10050 0.00022 0.00000 0.00090 0.00091 2.10140 A4 1.61295 0.00005 0.00000 0.00532 0.00533 1.61827 A5 2.10065 0.00027 0.00000 0.00255 0.00257 2.10322 A6 2.09365 -0.00045 0.00000 -0.00479 -0.00482 2.08883 A7 1.70764 -0.00025 0.00000 -0.00550 -0.00551 1.70213 A8 1.74057 0.00016 0.00000 0.00108 0.00109 1.74166 A9 2.02046 0.00019 0.00000 0.00182 0.00183 2.02229 A10 2.10435 -0.00016 0.00000 -0.00165 -0.00165 2.10271 A11 2.08647 0.00018 0.00000 0.00247 0.00243 2.08890 A12 2.02118 -0.00003 0.00000 0.00102 0.00104 2.02222 A13 2.05910 0.00044 0.00000 0.00255 0.00254 2.06164 A14 2.10359 -0.00035 0.00000 -0.00246 -0.00246 2.10114 A15 2.10828 -0.00007 0.00000 -0.00045 -0.00045 2.10783 A16 1.56581 0.00005 0.00000 -0.00216 -0.00217 1.56364 A17 1.87390 -0.00024 0.00000 0.00091 0.00090 1.87480 A18 1.73076 0.00022 0.00000 0.00722 0.00721 1.73797 A19 2.20416 -0.00026 0.00000 -0.00561 -0.00561 2.19856 A20 2.09891 0.00013 0.00000 0.00339 0.00338 2.10230 A21 1.86754 0.00013 0.00000 -0.00016 -0.00017 1.86737 A22 2.19619 0.00007 0.00000 0.00261 0.00260 2.19879 A23 1.86637 0.00013 0.00000 0.00087 0.00086 1.86724 A24 2.10142 -0.00016 0.00000 -0.00039 -0.00040 2.10102 A25 1.92494 -0.00013 0.00000 -0.00078 -0.00076 1.92418 A26 1.98074 0.00028 0.00000 0.00053 0.00047 1.98121 A27 1.87138 -0.00003 0.00000 0.00149 0.00152 1.87290 A28 1.91998 -0.00002 0.00000 0.00073 0.00074 1.92072 A29 1.85431 0.00010 0.00000 0.00098 0.00097 1.85528 A30 1.98049 0.00010 0.00000 0.00100 0.00092 1.98141 A31 1.92469 -0.00007 0.00000 -0.00049 -0.00047 1.92422 A32 1.87473 0.00003 0.00000 -0.00183 -0.00180 1.87293 A33 1.91917 0.00003 0.00000 0.00115 0.00118 1.92035 A34 1.90614 -0.00010 0.00000 -0.00119 -0.00118 1.90496 A35 1.85370 0.00001 0.00000 0.00130 0.00129 1.85499 A36 2.35315 0.00013 0.00000 0.00056 0.00055 2.35370 A37 1.90361 -0.00018 0.00000 -0.00039 -0.00040 1.90322 A38 2.02640 0.00005 0.00000 -0.00013 -0.00013 2.02626 A39 2.35322 -0.00001 0.00000 0.00039 0.00039 2.35361 A40 1.90377 -0.00006 0.00000 -0.00053 -0.00053 1.90324 A41 2.02620 0.00007 0.00000 0.00014 0.00014 2.02633 A42 1.88324 -0.00003 0.00000 0.00034 0.00034 1.88358 A43 3.85212 0.00025 0.00000 0.00202 0.00199 3.85411 A44 2.10813 -0.00013 0.00000 -0.00233 -0.00233 2.10580 D1 -1.19616 -0.00029 0.00000 0.00015 0.00015 -1.19601 D2 -2.95093 -0.00007 0.00000 0.00298 0.00297 -2.94796 D3 0.59593 -0.00016 0.00000 0.00377 0.00376 0.59969 D4 1.77649 -0.00024 0.00000 0.00061 0.00062 1.77710 D5 0.02172 -0.00002 0.00000 0.00344 0.00344 0.02516 D6 -2.71460 -0.00011 0.00000 0.00423 0.00422 -2.71038 D7 -0.00198 -0.00017 0.00000 0.00169 0.00169 -0.00029 D8 2.97361 -0.00006 0.00000 -0.00078 -0.00077 2.97284 D9 -2.97527 -0.00023 0.00000 0.00123 0.00123 -2.97404 D10 0.00032 -0.00012 0.00000 -0.00124 -0.00124 -0.00092 D11 -1.18292 -0.00013 0.00000 -0.01119 -0.01119 -1.19412 D12 1.05480 -0.00044 0.00000 -0.01785 -0.01786 1.03695 D13 2.99472 -0.00029 0.00000 -0.01488 -0.01488 2.97983 D14 0.93056 0.00012 0.00000 -0.00833 -0.00833 0.92223 D15 -3.11490 -0.00019 0.00000 -0.01499 -0.01500 -3.12990 D16 -1.17499 -0.00004 0.00000 -0.01202 -0.01202 -1.18701 D17 2.98925 0.00030 0.00000 -0.00763 -0.00763 2.98162 D18 -1.05621 -0.00002 0.00000 -0.01429 -0.01429 -1.07050 D19 0.88370 0.00014 0.00000 -0.01133 -0.01132 0.87239 D20 -0.55617 0.00003 0.00000 -0.01709 -0.01708 -0.57325 D21 -2.71797 -0.00003 0.00000 -0.01897 -0.01895 -2.73692 D22 1.55240 -0.00002 0.00000 -0.01924 -0.01924 1.53317 D23 1.16332 0.00007 0.00000 -0.01139 -0.01139 1.15193 D24 -0.99848 0.00001 0.00000 -0.01326 -0.01326 -1.01174 D25 -3.01129 0.00002 0.00000 -0.01353 -0.01354 -3.02483 D26 2.97280 -0.00008 0.00000 -0.01659 -0.01660 2.95620 D27 0.81100 -0.00013 0.00000 -0.01847 -0.01847 0.79253 D28 -1.20181 -0.00013 0.00000 -0.01874 -0.01875 -1.22056 D29 2.95112 0.00009 0.00000 -0.00194 -0.00193 2.94919 D30 -0.02400 0.00000 0.00000 0.00073 0.00074 -0.02326 D31 -0.60332 0.00006 0.00000 0.00339 0.00340 -0.59992 D32 2.70474 -0.00002 0.00000 0.00607 0.00607 2.71081 D33 2.75461 0.00003 0.00000 -0.01595 -0.01595 2.73866 D34 0.59136 -0.00005 0.00000 -0.01669 -0.01669 0.57468 D35 -1.51677 0.00008 0.00000 -0.01436 -0.01436 -1.53112 D36 -0.78080 -0.00002 0.00000 -0.01150 -0.01150 -0.79230 D37 -2.94405 -0.00010 0.00000 -0.01224 -0.01223 -2.95628 D38 1.23100 0.00002 0.00000 -0.00991 -0.00990 1.22110 D39 -1.81382 0.00021 0.00000 0.01949 0.01949 -1.79433 D40 1.83853 0.00016 0.00000 0.01363 0.01362 1.85215 D41 -0.01797 -0.00005 0.00000 0.01462 0.01461 -0.00336 D42 -2.64881 -0.00009 0.00000 0.00876 0.00875 -2.64007 D43 2.62503 0.00001 0.00000 0.01107 0.01108 2.63611 D44 -0.00581 -0.00004 0.00000 0.00522 0.00522 -0.00059 D45 1.22254 0.00001 0.00000 -0.01685 -0.01685 1.20569 D46 -1.92784 0.00013 0.00000 -0.01084 -0.01084 -1.93868 D47 -0.43664 -0.00020 0.00000 -0.01937 -0.01938 -0.45602 D48 2.69616 -0.00009 0.00000 -0.01335 -0.01336 2.68280 D49 -3.11568 -0.00012 0.00000 -0.01309 -0.01308 -3.12876 D50 0.01712 -0.00001 0.00000 -0.00707 -0.00707 0.01005 D51 3.13356 -0.00002 0.00000 -0.00379 -0.00379 3.12978 D52 -0.00730 0.00007 0.00000 -0.00175 -0.00176 -0.00905 D53 0.46940 -0.00014 0.00000 -0.01029 -0.01028 0.45912 D54 -2.67146 -0.00005 0.00000 -0.00825 -0.00825 -2.67971 D55 -0.02306 0.00010 0.00000 0.02212 0.02213 -0.00093 D56 2.14174 0.00010 0.00000 0.02310 0.02309 2.16484 D57 -2.11385 0.00007 0.00000 0.02463 0.02464 -2.08921 D58 -2.18901 0.00007 0.00000 0.02220 0.02221 -2.16679 D59 -0.02420 0.00008 0.00000 0.02318 0.02318 -0.00103 D60 2.00339 0.00005 0.00000 0.02471 0.02473 2.02812 D61 -0.02166 0.00005 0.00000 0.00595 0.00595 -0.01572 D62 3.11299 0.00014 0.00000 0.01070 0.01070 3.12368 D63 0.01802 -0.00007 0.00000 -0.00268 -0.00268 0.01535 D64 -3.12299 0.00000 0.00000 -0.00107 -0.00107 -3.12407 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.056300 0.001800 NO RMS Displacement 0.014734 0.001200 NO Predicted change in Energy=-3.597179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309551 0.941186 -0.470916 2 6 0 1.296281 1.427407 0.354649 3 6 0 1.535393 -1.258364 0.071486 4 6 0 2.432566 -0.442444 -0.616891 5 1 0 2.888021 1.621913 -1.111893 6 1 0 3.108468 -0.863800 -1.374828 7 6 0 -0.266018 0.774037 -1.004010 8 1 0 0.058925 1.526133 -1.726834 9 6 0 -0.141573 -0.622990 -1.149807 10 1 0 0.293933 -1.142728 -2.006545 11 1 0 1.476151 -2.336332 -0.150946 12 1 0 1.044529 2.500450 0.358764 13 6 0 1.042561 -0.843956 1.414793 14 1 0 0.061968 -1.344494 1.640784 15 6 0 0.907619 0.663805 1.573614 16 1 0 -0.141750 0.926322 1.878987 17 6 0 -1.457643 1.017367 -0.146481 18 6 0 -1.256092 -1.241277 -0.381415 19 8 0 -2.021577 2.011495 0.281753 20 8 0 -1.628923 -2.385050 -0.175277 21 8 0 -2.021342 -0.221634 0.220099 22 1 0 1.777600 -1.230782 2.175396 23 1 0 1.575976 1.008178 2.412048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394520 0.000000 3 C 2.394064 2.711222 0.000000 4 C 1.396736 2.394029 1.394457 0.000000 5 H 1.099485 2.173065 3.394994 2.171183 0.000000 6 H 2.171013 3.394811 2.173033 1.099478 2.509283 7 C 2.635467 2.171089 2.921032 2.985305 3.267796 8 H 2.642879 2.423504 3.628683 3.277414 2.896741 9 C 2.985891 2.921462 2.169670 2.634917 3.770870 10 H 3.280788 3.631189 2.423387 2.644861 3.895245 11 H 3.396919 3.801804 1.102270 2.172245 4.310974 12 H 2.172546 1.102187 3.801600 3.396936 2.516569 13 C 2.889273 2.519399 1.489662 2.494207 3.983764 14 H 3.838651 3.295619 2.154320 3.395663 4.935927 15 C 2.494486 1.489974 2.518973 2.889216 3.471587 16 H 3.395754 2.154676 3.294348 3.837973 4.313783 17 C 3.781907 2.829022 3.766262 4.181634 4.492471 18 C 4.181503 3.765405 2.828038 3.781506 5.089708 19 O 4.524460 3.369667 4.836137 5.164181 5.118415 20 O 5.163606 4.834508 3.367967 4.523763 6.110301 21 O 4.537211 3.707298 3.707729 4.537246 5.410611 22 H 3.464591 3.257723 2.117986 2.974446 4.491901 23 H 2.975584 2.118223 3.258387 3.465908 3.810025 6 7 8 9 10 6 H 0.000000 7 C 3.769241 0.000000 8 H 3.890425 1.092571 0.000000 9 C 3.266709 1.410116 2.234254 0.000000 10 H 2.898013 2.234414 2.693749 1.092608 0.000000 11 H 2.516088 3.665688 4.405745 2.559354 2.503114 12 H 4.310843 2.560310 2.504082 3.665856 4.408041 13 C 3.471362 3.190751 4.056438 2.833404 3.515005 14 H 4.313484 3.404509 4.425083 2.889532 3.660263 15 C 3.983796 2.834383 3.515231 3.189619 4.056810 16 H 4.935157 2.889690 3.660873 3.402053 4.423590 17 C 5.088910 1.488132 2.248631 2.330124 3.345723 18 C 4.492076 2.330099 3.346338 1.488240 2.247962 19 O 6.109742 2.503293 2.932317 3.538967 4.532881 20 O 5.118203 3.538946 4.533598 2.503353 2.931600 21 O 5.410279 2.360289 3.342566 2.360352 3.341683 22 H 3.809197 4.278353 5.077581 3.887109 4.438204 23 H 4.493691 3.888086 4.438475 4.277557 5.078778 11 12 13 14 15 11 H 0.000000 12 H 4.882679 0.000000 13 C 2.206065 3.507172 0.000000 14 H 2.488765 4.170442 1.123909 0.000000 15 C 3.506873 2.206325 1.522097 2.180115 0.000000 16 H 4.169310 2.489220 2.179898 2.292345 1.123986 17 C 4.455835 2.952232 3.486133 3.328952 2.945878 18 C 2.952527 4.454351 2.944153 2.416035 3.483263 19 O 5.596867 3.105803 4.338932 4.177414 3.473523 20 O 3.105551 5.594698 3.469887 2.690715 4.334533 21 O 4.103909 4.102259 3.346951 2.760315 3.345865 22 H 2.593257 4.214219 1.126247 1.800593 2.169901 23 H 4.214812 2.593316 2.170126 2.902090 1.126172 16 17 18 19 20 16 H 0.000000 17 C 2.417103 0.000000 18 C 3.324103 2.279756 0.000000 19 O 2.694904 1.220531 3.406799 0.000000 20 O 4.170955 3.406846 1.220538 4.437641 0.000000 21 O 2.757277 1.409702 1.409644 2.233980 2.233983 22 H 2.902562 4.572974 3.967453 5.341535 4.296789 23 H 1.800400 3.968501 4.569911 4.299673 5.336629 21 22 23 21 O 0.000000 22 H 4.390163 0.000000 23 H 4.388368 2.260442 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 -2.306247 -0.701109 -0.662283 2 6 0 -1.369510 -1.356445 0.136306 3 6 0 -1.371456 1.354773 0.132108 4 6 0 -2.307078 0.695625 -0.664538 5 1 0 -2.914981 -1.259047 -1.388242 6 1 0 -2.915900 1.250232 -1.392961 7 6 0 0.292682 -0.705812 -1.099583 8 1 0 -0.066478 -1.348207 -1.907075 9 6 0 0.291544 0.704303 -1.100284 10 1 0 -0.065887 1.345541 -1.909511 11 1 0 -1.213544 2.440579 0.026813 12 1 0 -1.209028 -2.442092 0.034167 13 6 0 -0.966624 0.762805 1.437779 14 1 0 0.043197 1.149759 1.743883 15 6 0 -0.964821 -0.759289 1.440014 16 1 0 0.046432 -1.142583 1.746274 17 6 0 1.426180 -1.139366 -0.238334 18 6 0 1.423958 1.140388 -0.238701 19 8 0 1.887995 -2.217772 0.098512 20 8 0 1.883334 2.219867 0.098067 21 8 0 2.077496 0.001265 0.273532 22 1 0 -1.695026 1.132066 2.213350 23 1 0 -1.691145 -1.128369 2.217509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200362 0.8808968 0.6754240 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 470.5584837174 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004962 0.000061 0.003923 Ang= -0.72 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) = -0.504193918068E-01 A.U. after 14 cycles NFock= 13 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 -0.000103069 0.000064497 0.000135792 2 6 0.000005077 -0.000255280 0.000001542 3 6 0.000025152 0.000008463 -0.000122080 4 6 -0.000004905 0.000024463 0.000006230 5 1 -0.000026875 -0.000006550 -0.000020078 6 1 0.000006084 -0.000014478 0.000001788 7 6 0.000093597 0.000005035 0.000041074 8 1 -0.000067488 0.000011815 0.000001389 9 6 -0.000031656 -0.000059594 -0.000009025 10 1 0.000041441 0.000019800 0.000010659 11 1 0.000005358 0.000005690 0.000012694 12 1 0.000033728 0.000015473 0.000016127 13 6 0.000113324 0.000067239 0.000070955 14 1 -0.000047636 0.000001438 0.000028865 15 6 0.000021894 0.000102059 -0.000112843 16 1 -0.000018024 0.000005931 -0.000022153 17 6 0.000025571 -0.000049673 -0.000003175 18 6 -0.000053701 0.000056609 -0.000001888 19 8 0.000003386 -0.000000481 -0.000005314 20 8 -0.000004594 0.000009060 -0.000012159 21 8 0.000028119 0.000006493 0.000007867 22 1 -0.000042747 -0.000030869 -0.000017168 23 1 -0.000002035 0.000012858 -0.000009098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255280 RMS 0.000054335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187230 RMS 0.000029574 Search for a saddle point. Step number 45 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 20 21 22 23 24 26 27 28 29 30 31 32 34 35 36 37 38 39 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19816 0.00247 0.00597 0.00775 0.00941 Eigenvalues --- 0.01246 0.01352 0.01612 0.02145 0.02554 Eigenvalues --- 0.02707 0.03257 0.03277 0.03633 0.03908 Eigenvalues --- 0.04121 0.04264 0.04396 0.04971 0.05328 Eigenvalues --- 0.05983 0.07346 0.07453 0.08400 0.08604 Eigenvalues --- 0.08858 0.09836 0.10136 0.10493 0.10741 Eigenvalues --- 0.11665 0.13156 0.15375 0.16362 0.17528 Eigenvalues --- 0.19851 0.20246 0.21803 0.26141 0.29132 Eigenvalues --- 0.30038 0.31127 0.31451 0.31576 0.32409 Eigenvalues --- 0.32569 0.32972 0.35556 0.36397 0.36893 Eigenvalues --- 0.37323 0.40413 0.41473 0.43841 0.44980 Eigenvalues --- 0.45969 0.49964 0.54224 0.61317 0.70361 Eigenvalues --- 0.77947 1.19019 1.20302 Eigenvectors required to have negative eigenvalues: R4 D23 D1 R12 D34 1 -0.62284 -0.18802 0.18301 0.18062 0.17197 D31 R7 D42 D25 A7 1 -0.15751 0.14668 0.14656 -0.14514 0.13614 RFO step: Lambda0=2.511934813D-09 Lambda=-9.67159445D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114949 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 -0.00016 0.00000 -0.00036 -0.00036 2.63490 R2 2.63945 -0.00003 0.00000 0.00006 0.00006 2.63951 R3 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 R4 4.10276 -0.00004 0.00000 -0.00134 -0.00134 4.10142 R5 2.08283 0.00001 0.00000 0.00013 0.00013 2.08296 R6 2.81564 -0.00019 0.00000 -0.00043 -0.00043 2.81521 R7 2.63514 -0.00005 0.00000 -0.00020 -0.00020 2.63494 R8 2.08299 -0.00001 0.00000 -0.00004 -0.00004 2.08294 R9 2.81505 0.00007 0.00000 0.00021 0.00021 2.81526 R10 2.07771 0.00001 0.00000 0.00002 0.00002 2.07773 R11 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06468 R12 2.66473 0.00001 0.00000 -0.00003 -0.00003 2.66471 R13 2.81216 -0.00003 0.00000 0.00013 0.00013 2.81229 R14 2.06473 0.00000 0.00000 -0.00007 -0.00007 2.06466 R15 2.81237 0.00001 0.00000 -0.00011 -0.00011 2.81225 R16 2.12388 0.00005 0.00000 0.00021 0.00021 2.12409 R17 2.87635 -0.00002 0.00000 -0.00002 -0.00002 2.87633 R18 2.12830 -0.00003 0.00000 -0.00017 -0.00017 2.12813 R19 2.12402 0.00001 0.00000 0.00006 0.00006 2.12408 R20 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R21 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R22 2.66395 -0.00004 0.00000 -0.00014 -0.00014 2.66381 R23 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R24 2.66384 -0.00004 0.00000 -0.00002 -0.00002 2.66382 A1 2.06152 0.00003 0.00000 0.00001 0.00001 2.06152 A2 2.10778 -0.00002 0.00000 0.00001 0.00001 2.10779 A3 2.10140 -0.00002 0.00000 -0.00013 -0.00013 2.10128 A4 1.61827 0.00000 0.00000 0.00027 0.00027 1.61855 A5 2.10322 -0.00003 0.00000 -0.00051 -0.00051 2.10271 A6 2.08883 0.00005 0.00000 0.00025 0.00025 2.08908 A7 1.70213 0.00001 0.00000 0.00044 0.00044 1.70257 A8 1.74166 0.00000 0.00000 0.00025 0.00025 1.74191 A9 2.02229 -0.00003 0.00000 -0.00013 -0.00013 2.02216 A10 2.10271 0.00002 0.00000 0.00013 0.00013 2.10284 A11 2.08890 -0.00002 0.00000 0.00021 0.00021 2.08911 A12 2.02222 0.00000 0.00000 -0.00011 -0.00011 2.02211 A13 2.06164 -0.00004 0.00000 -0.00012 -0.00012 2.06152 A14 2.10114 0.00003 0.00000 0.00017 0.00017 2.10131 A15 2.10783 0.00001 0.00000 -0.00003 -0.00003 2.10779 A16 1.56364 0.00000 0.00000 0.00060 0.00060 1.56424 A17 1.87480 0.00003 0.00000 0.00036 0.00036 1.87516 A18 1.73797 -0.00002 0.00000 0.00022 0.00022 1.73819 A19 2.19856 0.00001 0.00000 0.00022 0.00022 2.19878 A20 2.10230 -0.00002 0.00000 -0.00075 -0.00075 2.10155 A21 1.86737 0.00000 0.00000 -0.00012 -0.00012 1.86725 A22 2.19879 -0.00001 0.00000 0.00000 0.00000 2.19878 A23 1.86724 -0.00003 0.00000 0.00004 0.00004 1.86728 A24 2.10102 0.00004 0.00000 0.00055 0.00055 2.10157 A25 1.92418 0.00002 0.00000 -0.00005 -0.00005 1.92413 A26 1.98121 -0.00003 0.00000 0.00007 0.00006 1.98128 A27 1.87290 0.00001 0.00000 0.00015 0.00015 1.87305 A28 1.92072 -0.00002 0.00000 -0.00041 -0.00041 1.92031 A29 1.85528 -0.00002 0.00000 -0.00026 -0.00026 1.85502 A30 1.98141 0.00000 0.00000 -0.00021 -0.00021 1.98121 A31 1.92422 -0.00001 0.00000 -0.00004 -0.00004 1.92417 A32 1.87293 -0.00001 0.00000 0.00003 0.00003 1.87296 A33 1.92035 0.00001 0.00000 -0.00002 -0.00002 1.92033 A34 1.90496 0.00001 0.00000 0.00016 0.00016 1.90512 A35 1.85499 0.00001 0.00000 0.00009 0.00009 1.85509 A36 2.35370 -0.00002 0.00000 -0.00013 -0.00013 2.35357 A37 1.90322 0.00002 0.00000 0.00008 0.00008 1.90330 A38 2.02626 -0.00001 0.00000 0.00005 0.00005 2.02632 A39 2.35361 -0.00001 0.00000 -0.00003 -0.00003 2.35358 A40 1.90324 0.00002 0.00000 0.00005 0.00005 1.90329 A41 2.02633 -0.00001 0.00000 -0.00002 -0.00002 2.02631 A42 1.88358 -0.00001 0.00000 -0.00007 -0.00007 1.88351 A43 3.85411 -0.00002 0.00000 0.00021 0.00021 3.85432 A44 2.10580 0.00003 0.00000 0.00079 0.00079 2.10659 D1 -1.19601 0.00001 0.00000 -0.00042 -0.00042 -1.19643 D2 -2.94796 0.00000 0.00000 -0.00102 -0.00102 -2.94898 D3 0.59969 0.00002 0.00000 0.00008 0.00008 0.59977 D4 1.77710 -0.00001 0.00000 -0.00114 -0.00114 1.77596 D5 0.02516 -0.00001 0.00000 -0.00174 -0.00174 0.02342 D6 -2.71038 0.00001 0.00000 -0.00064 -0.00064 -2.71102 D7 -0.00029 0.00002 0.00000 0.00024 0.00024 -0.00004 D8 2.97284 0.00000 0.00000 0.00036 0.00036 2.97320 D9 -2.97404 0.00003 0.00000 0.00095 0.00095 -2.97309 D10 -0.00092 0.00002 0.00000 0.00106 0.00106 0.00015 D11 -1.19412 0.00001 0.00000 -0.00140 -0.00140 -1.19552 D12 1.03695 0.00003 0.00000 -0.00084 -0.00084 1.03611 D13 2.97983 0.00003 0.00000 -0.00077 -0.00077 2.97906 D14 0.92223 -0.00002 0.00000 -0.00180 -0.00180 0.92042 D15 -3.12990 0.00000 0.00000 -0.00124 -0.00124 -3.13114 D16 -1.18701 0.00000 0.00000 -0.00118 -0.00118 -1.18819 D17 2.98162 -0.00004 0.00000 -0.00176 -0.00176 2.97987 D18 -1.07050 -0.00002 0.00000 -0.00120 -0.00120 -1.07170 D19 0.87239 -0.00002 0.00000 -0.00113 -0.00113 0.87125 D20 -0.57325 -0.00001 0.00000 -0.00080 -0.00080 -0.57405 D21 -2.73692 -0.00001 0.00000 -0.00059 -0.00059 -2.73752 D22 1.53317 -0.00001 0.00000 -0.00070 -0.00070 1.53247 D23 1.15193 0.00001 0.00000 -0.00026 -0.00026 1.15167 D24 -1.01174 0.00001 0.00000 -0.00005 -0.00005 -1.01179 D25 -3.02483 0.00001 0.00000 -0.00016 -0.00016 -3.02499 D26 2.95620 0.00001 0.00000 0.00034 0.00034 2.95654 D27 0.79253 0.00001 0.00000 0.00055 0.00055 0.79308 D28 -1.22056 0.00002 0.00000 0.00044 0.00044 -1.22012 D29 2.94919 0.00000 0.00000 -0.00025 -0.00025 2.94894 D30 -0.02326 0.00001 0.00000 -0.00039 -0.00039 -0.02365 D31 -0.59992 -0.00001 0.00000 0.00039 0.00039 -0.59953 D32 2.71081 0.00001 0.00000 0.00026 0.00026 2.71107 D33 2.73866 -0.00002 0.00000 -0.00163 -0.00163 2.73703 D34 0.57468 0.00001 0.00000 -0.00110 -0.00110 0.57358 D35 -1.53112 -0.00002 0.00000 -0.00189 -0.00189 -1.53301 D36 -0.79230 -0.00001 0.00000 -0.00096 -0.00097 -0.79326 D37 -2.95628 0.00001 0.00000 -0.00043 -0.00043 -2.95671 D38 1.22110 -0.00002 0.00000 -0.00122 -0.00122 1.21988 D39 -1.79433 0.00000 0.00000 0.00237 0.00237 -1.79197 D40 1.85215 0.00000 0.00000 0.00101 0.00101 1.85316 D41 -0.00336 0.00003 0.00000 0.00357 0.00357 0.00021 D42 -2.64007 0.00003 0.00000 0.00221 0.00221 -2.63785 D43 2.63611 0.00002 0.00000 0.00202 0.00202 2.63814 D44 -0.00059 0.00001 0.00000 0.00067 0.00067 0.00008 D45 1.20569 -0.00002 0.00000 -0.00056 -0.00056 1.20513 D46 -1.93868 -0.00003 0.00000 -0.00067 -0.00067 -1.93935 D47 -0.45602 0.00000 0.00000 -0.00124 -0.00124 -0.45726 D48 2.68280 -0.00001 0.00000 -0.00135 -0.00135 2.68145 D49 -3.12876 0.00001 0.00000 -0.00012 -0.00012 -3.12888 D50 0.01005 0.00000 0.00000 -0.00023 -0.00023 0.00982 D51 3.12978 -0.00001 0.00000 -0.00103 -0.00103 3.12875 D52 -0.00905 -0.00002 0.00000 -0.00090 -0.00090 -0.00995 D53 0.45912 0.00000 0.00000 -0.00211 -0.00211 0.45701 D54 -2.67971 -0.00001 0.00000 -0.00198 -0.00198 -2.68169 D55 -0.00093 -0.00001 0.00000 0.00121 0.00121 0.00027 D56 2.16484 -0.00002 0.00000 0.00098 0.00098 2.16582 D57 -2.08921 0.00000 0.00000 0.00118 0.00118 -2.08802 D58 -2.16679 -0.00001 0.00000 0.00154 0.00154 -2.16525 D59 -0.00103 -0.00001 0.00000 0.00132 0.00132 0.00030 D60 2.02812 0.00000 0.00000 0.00152 0.00152 2.02964 D61 -0.01572 -0.00001 0.00000 -0.00033 -0.00033 -0.01605 D62 3.12368 -0.00002 0.00000 -0.00042 -0.00042 3.12327 D63 0.01535 0.00002 0.00000 0.00075 0.00075 0.01609 D64 -3.12407 0.00001 0.00000 0.00085 0.00085 -3.12321 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005864 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-4.823201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309404 0.940897 -0.471299 2 6 0 1.296371 1.427195 0.354189 3 6 0 1.535718 -1.258411 0.072083 4 6 0 2.432714 -0.442800 -0.616677 5 1 0 2.887106 1.621364 -1.113246 6 1 0 3.108733 -0.864524 -1.374321 7 6 0 -0.265987 0.774067 -1.003385 8 1 0 0.057379 1.526835 -1.726232 9 6 0 -0.141493 -0.622834 -1.150213 10 1 0 0.295375 -1.141851 -2.006647 11 1 0 1.476326 -2.336448 -0.149856 12 1 0 1.045395 2.500490 0.358198 13 6 0 1.042263 -0.843362 1.415086 14 1 0 0.060867 -1.342910 1.640327 15 6 0 0.908075 0.664494 1.573554 16 1 0 -0.141095 0.927565 1.879243 17 6 0 -1.457444 1.016541 -0.145259 18 6 0 -1.256217 -1.241743 -0.382734 19 8 0 -2.021240 2.010336 0.283937 20 8 0 -1.629570 -2.385662 -0.178380 21 8 0 -2.021054 -0.222713 0.220315 22 1 0 1.776010 -1.231063 2.176358 23 1 0 1.576993 1.008980 2.411487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394329 0.000000 3 C 2.393911 2.710969 0.000000 4 C 1.396767 2.393896 1.394351 0.000000 5 H 1.099486 2.172902 3.394755 2.171135 0.000000 6 H 2.171156 3.394757 2.172926 1.099489 2.509366 7 C 2.635068 2.170379 2.921256 2.985514 3.266799 8 H 2.643822 2.423465 3.630016 3.279145 2.896902 9 C 2.985477 2.921180 2.170484 2.635073 3.769642 10 H 3.278940 3.629812 2.423459 2.643654 3.892376 11 H 3.396813 3.801507 1.102247 2.172212 4.310766 12 H 2.172122 1.102255 3.801528 3.396762 2.515931 13 C 2.889234 2.519028 1.489772 2.494367 3.983815 14 H 3.838054 3.294557 2.154464 3.395574 4.935252 15 C 2.494303 1.489744 2.519110 2.889245 3.471463 16 H 3.395611 2.154467 3.294848 3.838231 4.313508 17 C 3.781688 2.828706 3.765854 4.181535 4.491984 18 C 4.181556 3.765898 2.828786 3.781699 5.089022 19 O 4.524219 3.369204 4.835446 5.163980 5.118132 20 O 5.164041 4.835560 3.369343 4.524265 6.109877 21 O 4.537090 3.707483 3.707461 4.537075 5.410087 22 H 3.465834 3.258326 2.118127 2.975511 4.493592 23 H 2.975150 2.118048 3.258156 3.465502 3.809876 6 7 8 9 10 6 H 0.000000 7 C 3.769788 0.000000 8 H 3.892711 1.092581 0.000000 9 C 3.266895 1.410102 2.234373 0.000000 10 H 2.896848 2.234369 2.693912 1.092571 0.000000 11 H 2.516074 3.665988 4.407191 2.560181 2.503873 12 H 4.310719 2.560110 2.503803 3.665945 4.407002 13 C 3.471532 3.190077 4.056563 2.833843 3.514995 14 H 4.313518 3.402592 4.423705 2.889043 3.660032 15 C 3.983812 2.833909 3.515096 3.190252 4.056615 16 H 4.935448 2.889412 3.660323 3.403137 4.424153 17 C 5.089102 1.488201 2.248235 2.330066 3.346011 18 C 4.492028 2.330075 3.345974 1.488180 2.248223 19 O 6.109931 2.503293 2.931758 3.538900 4.533184 20 O 5.118169 3.538909 4.533131 2.503278 2.931730 21 O 5.410130 2.360355 3.342132 2.360338 3.342158 22 H 3.810226 4.277973 5.078376 3.887522 4.438217 23 H 4.493171 3.887558 4.438256 4.278050 5.078241 11 12 13 14 15 11 H 0.000000 12 H 4.882601 0.000000 13 C 2.206073 3.506902 0.000000 14 H 2.489055 4.169517 1.124020 0.000000 15 C 3.506951 2.206089 1.522086 2.179883 0.000000 16 H 4.169781 2.489062 2.179899 2.291927 1.124015 17 C 4.455284 2.952927 3.484601 3.325747 2.945154 18 C 2.952863 4.455412 2.945143 2.416137 3.484962 19 O 5.596041 3.106448 4.336835 4.173634 3.472073 20 O 3.106417 5.596234 3.472249 2.693065 4.337322 21 O 4.103239 4.103408 3.346131 2.757838 3.346369 22 H 2.592867 4.214734 1.126158 1.800432 2.170211 23 H 4.214558 2.592912 2.170235 2.902536 1.126168 16 17 18 19 20 16 H 0.000000 17 C 2.416464 0.000000 18 C 3.326550 2.279634 0.000000 19 O 2.693017 1.220535 3.406718 0.000000 20 O 4.174547 3.406715 1.220535 4.437560 0.000000 21 O 2.758519 1.409628 1.409634 2.233955 2.233957 22 H 2.902282 4.571307 3.967803 5.339197 4.298356 23 H 1.800483 3.967973 4.571706 4.298426 5.339761 21 22 23 21 O 0.000000 22 H 4.388686 0.000000 23 H 4.389105 2.261124 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 -2.306649 -0.698117 -0.663616 2 6 0 -1.370770 -1.355382 0.134059 3 6 0 -1.370571 1.355587 0.134425 4 6 0 -2.306538 0.698650 -0.663456 5 1 0 -2.915033 -1.254269 -1.391238 6 1 0 -2.914931 1.255097 -1.390849 7 6 0 0.292047 -0.704987 -1.099866 8 1 0 -0.066144 -1.346808 -1.908258 9 6 0 0.292155 0.705115 -1.099767 10 1 0 -0.066100 1.347104 -1.907985 11 1 0 -1.211545 2.441392 0.031054 12 1 0 -1.212048 -2.441209 0.030355 13 6 0 -0.965740 0.760894 1.438984 14 1 0 0.045161 1.145569 1.744801 15 6 0 -0.966050 -0.761192 1.438849 16 1 0 0.044591 -1.146358 1.744895 17 6 0 1.425006 -1.139881 -0.238464 18 6 0 1.425219 1.139753 -0.238410 19 8 0 1.885696 -2.218897 0.097979 20 8 0 1.886152 2.218663 0.098040 21 8 0 2.077299 -0.000140 0.273939 22 1 0 -1.692505 1.130479 2.215806 23 1 0 -1.693281 -1.130646 2.215311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200820 0.8808505 0.6754122 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 470.5598575589 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000477 0.000014 0.000416 Ang= -0.07 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) = -0.504198428620E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 0.000025404 -0.000009728 -0.000030757 2 6 -0.000011450 0.000044403 0.000017089 3 6 -0.000006988 -0.000003334 0.000014854 4 6 0.000017702 -0.000012421 0.000005745 5 1 0.000003077 0.000000094 -0.000001925 6 1 -0.000003554 0.000002776 -0.000003260 7 6 -0.000015280 -0.000012620 -0.000007501 8 1 0.000002682 0.000000214 0.000004047 9 6 -0.000008844 0.000014265 -0.000013523 10 1 0.000000408 -0.000002816 -0.000003427 11 1 0.000003836 -0.000001377 0.000004129 12 1 -0.000005316 -0.000001462 0.000009149 13 6 -0.000004381 -0.000002878 -0.000002124 14 1 0.000000384 0.000000104 0.000001137 15 6 -0.000001982 -0.000010017 -0.000001839 16 1 0.000000558 -0.000001338 0.000000032 17 6 0.000005350 0.000003286 0.000001224 18 6 0.000001641 -0.000003169 0.000005460 19 8 -0.000000903 0.000000139 -0.000001925 20 8 -0.000000739 0.000000033 -0.000001217 21 8 -0.000001891 -0.000000553 0.000002776 22 1 0.000004892 -0.000004550 -0.000000993 23 1 -0.000004608 0.000000953 0.000002848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044403 RMS 0.000009579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046580 RMS 0.000006950 Search for a saddle point. Step number 46 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 20 21 22 23 24 26 27 28 29 30 31 32 34 35 36 37 38 39 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19705 0.00266 0.00657 0.00833 0.01041 Eigenvalues --- 0.01249 0.01313 0.01555 0.02167 0.02553 Eigenvalues --- 0.02749 0.03238 0.03260 0.03651 0.03911 Eigenvalues --- 0.04107 0.04254 0.04378 0.04971 0.05292 Eigenvalues --- 0.06052 0.07415 0.07487 0.08402 0.08608 Eigenvalues --- 0.08864 0.09851 0.10150 0.10496 0.10761 Eigenvalues --- 0.11703 0.13163 0.15424 0.16364 0.17560 Eigenvalues --- 0.19840 0.20309 0.21827 0.26174 0.29164 Eigenvalues --- 0.30086 0.31144 0.31453 0.31587 0.32411 Eigenvalues --- 0.32575 0.32983 0.35562 0.36407 0.36895 Eigenvalues --- 0.37343 0.40458 0.41478 0.43848 0.45056 Eigenvalues --- 0.45987 0.49980 0.54385 0.61421 0.70446 Eigenvalues --- 0.78004 1.19020 1.20304 Eigenvectors required to have negative eigenvalues: R4 D23 R12 D1 D34 1 -0.62079 -0.18879 0.18207 0.17927 0.16948 D31 R7 D25 D42 D43 1 -0.15883 0.14860 -0.14658 0.14569 -0.13745 RFO step: Lambda0=5.066757014D-09 Lambda=-2.50384528D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012926 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 2.63490 0.00005 0.00000 0.00012 0.00012 2.63502 R2 2.63951 0.00002 0.00000 -0.00004 -0.00004 2.63947 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10142 0.00002 0.00000 0.00003 0.00003 4.10145 R5 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R6 2.81521 0.00001 0.00000 0.00003 0.00003 2.81524 R7 2.63494 0.00001 0.00000 0.00007 0.00007 2.63502 R8 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R9 2.81526 -0.00001 0.00000 0.00000 0.00000 2.81526 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R12 2.66471 -0.00001 0.00000 0.00004 0.00004 2.66474 R13 2.81229 0.00000 0.00000 -0.00003 -0.00003 2.81227 R14 2.06466 0.00000 0.00000 0.00002 0.00002 2.06468 R15 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R16 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R17 2.87633 0.00000 0.00000 -0.00001 -0.00001 2.87632 R18 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R19 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R20 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66382 0.00000 0.00000 -0.00001 -0.00001 2.66381 A1 2.06152 -0.00001 0.00000 -0.00001 -0.00001 2.06151 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A3 2.10128 0.00000 0.00000 0.00002 0.00002 2.10130 A4 1.61855 0.00001 0.00000 -0.00002 -0.00002 1.61853 A5 2.10271 0.00001 0.00000 0.00013 0.00013 2.10284 A6 2.08908 -0.00001 0.00000 -0.00001 -0.00001 2.08907 A7 1.70257 -0.00001 0.00000 0.00008 0.00008 1.70265 A8 1.74191 0.00000 0.00000 -0.00010 -0.00010 1.74182 A9 2.02216 0.00000 0.00000 -0.00010 -0.00010 2.02206 A10 2.10284 0.00000 0.00000 -0.00006 -0.00006 2.10278 A11 2.08911 0.00000 0.00000 -0.00004 -0.00004 2.08907 A12 2.02211 0.00000 0.00000 -0.00001 -0.00001 2.02210 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A15 2.10779 0.00000 0.00000 -0.00001 -0.00001 2.10778 A16 1.56424 0.00000 0.00000 -0.00004 -0.00004 1.56420 A17 1.87516 0.00002 0.00000 0.00001 0.00001 1.87518 A18 1.73819 -0.00001 0.00000 0.00000 0.00000 1.73819 A19 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19877 A20 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A21 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A22 2.19878 0.00000 0.00000 -0.00001 -0.00001 2.19877 A23 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A24 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A25 1.92413 0.00000 0.00000 0.00005 0.00005 1.92418 A26 1.98128 0.00000 0.00000 -0.00004 -0.00004 1.98124 A27 1.87305 -0.00001 0.00000 -0.00005 -0.00005 1.87300 A28 1.92031 0.00000 0.00000 -0.00003 -0.00003 1.92028 A29 1.85502 0.00000 0.00000 -0.00001 -0.00001 1.85501 A30 1.98121 0.00001 0.00000 0.00005 0.00005 1.98126 A31 1.92417 0.00000 0.00000 -0.00003 -0.00003 1.92414 A32 1.87296 0.00000 0.00000 0.00005 0.00005 1.87301 A33 1.92033 0.00000 0.00000 -0.00004 -0.00004 1.92029 A34 1.90512 -0.00001 0.00000 0.00003 0.00003 1.90515 A35 1.85509 0.00000 0.00000 -0.00007 -0.00007 1.85502 A36 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A37 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A38 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A39 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A40 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A41 2.02631 0.00000 0.00000 0.00000 0.00000 2.02632 A42 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A43 3.85432 0.00000 0.00000 -0.00009 -0.00009 3.85424 A44 2.10659 0.00000 0.00000 0.00004 0.00004 2.10664 D1 -1.19643 -0.00001 0.00000 0.00002 0.00002 -1.19641 D2 -2.94898 -0.00001 0.00000 -0.00008 -0.00008 -2.94906 D3 0.59977 -0.00001 0.00000 -0.00010 -0.00010 0.59967 D4 1.77596 -0.00001 0.00000 0.00011 0.00011 1.77607 D5 0.02342 0.00000 0.00000 0.00001 0.00001 0.02343 D6 -2.71102 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D7 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00002 D8 2.97320 0.00000 0.00000 -0.00009 -0.00009 2.97311 D9 -2.97309 -0.00001 0.00000 -0.00002 -0.00002 -2.97311 D10 0.00015 -0.00001 0.00000 -0.00017 -0.00017 -0.00002 D11 -1.19552 -0.00001 0.00000 0.00004 0.00004 -1.19548 D12 1.03611 -0.00001 0.00000 0.00002 0.00002 1.03613 D13 2.97906 -0.00001 0.00000 0.00004 0.00004 2.97909 D14 0.92042 0.00000 0.00000 0.00017 0.00017 0.92060 D15 -3.13114 0.00000 0.00000 0.00016 0.00016 -3.13098 D16 -1.18819 0.00000 0.00000 0.00017 0.00017 -1.18802 D17 2.97987 0.00000 0.00000 0.00007 0.00007 2.97993 D18 -1.07170 0.00000 0.00000 0.00005 0.00005 -1.07164 D19 0.87125 0.00000 0.00000 0.00007 0.00007 0.87132 D20 -0.57405 0.00000 0.00000 0.00021 0.00021 -0.57385 D21 -2.73752 0.00000 0.00000 0.00024 0.00024 -2.73727 D22 1.53247 0.00000 0.00000 0.00031 0.00031 1.53278 D23 1.15167 0.00001 0.00000 0.00012 0.00012 1.15180 D24 -1.01179 0.00001 0.00000 0.00016 0.00016 -1.01163 D25 -3.02499 0.00001 0.00000 0.00023 0.00023 -3.02476 D26 2.95654 0.00000 0.00000 0.00013 0.00013 2.95668 D27 0.79308 0.00000 0.00000 0.00017 0.00017 0.79325 D28 -1.22012 0.00000 0.00000 0.00024 0.00024 -1.21988 D29 2.94894 0.00000 0.00000 0.00013 0.00013 2.94907 D30 -0.02365 0.00000 0.00000 0.00029 0.00029 -0.02336 D31 -0.59953 0.00000 0.00000 -0.00018 -0.00018 -0.59971 D32 2.71107 0.00000 0.00000 -0.00003 -0.00003 2.71104 D33 2.73703 0.00000 0.00000 0.00026 0.00026 2.73729 D34 0.57358 0.00000 0.00000 0.00029 0.00029 0.57387 D35 -1.53301 0.00000 0.00000 0.00025 0.00025 -1.53277 D36 -0.79326 0.00000 0.00000 -0.00005 -0.00005 -0.79332 D37 -2.95671 0.00000 0.00000 -0.00002 -0.00002 -2.95673 D38 1.21988 0.00000 0.00000 -0.00007 -0.00007 1.21981 D39 -1.79197 0.00000 0.00000 -0.00019 -0.00019 -1.79215 D40 1.85316 -0.00001 0.00000 -0.00008 -0.00008 1.85308 D41 0.00021 0.00000 0.00000 -0.00022 -0.00022 -0.00002 D42 -2.63785 0.00000 0.00000 -0.00012 -0.00012 -2.63797 D43 2.63814 0.00000 0.00000 -0.00020 -0.00020 2.63794 D44 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D45 1.20513 -0.00001 0.00000 0.00014 0.00014 1.20527 D46 -1.93935 -0.00001 0.00000 0.00010 0.00010 -1.93925 D47 -0.45726 0.00000 0.00000 0.00018 0.00018 -0.45708 D48 2.68145 0.00000 0.00000 0.00014 0.00014 2.68159 D49 -3.12888 0.00001 0.00000 0.00016 0.00016 -3.12873 D50 0.00982 0.00000 0.00000 0.00012 0.00012 0.00994 D51 3.12875 0.00000 0.00000 0.00000 0.00000 3.12874 D52 -0.00995 0.00000 0.00000 0.00003 0.00003 -0.00992 D53 0.45701 0.00000 0.00000 0.00009 0.00009 0.45710 D54 -2.68169 0.00000 0.00000 0.00013 0.00013 -2.68156 D55 0.00027 0.00000 0.00000 -0.00028 -0.00028 -0.00001 D56 2.16582 0.00000 0.00000 -0.00031 -0.00031 2.16551 D57 -2.08802 0.00000 0.00000 -0.00040 -0.00040 -2.08842 D58 -2.16525 0.00000 0.00000 -0.00029 -0.00029 -2.16554 D59 0.00030 0.00000 0.00000 -0.00032 -0.00032 -0.00002 D60 2.02964 0.00000 0.00000 -0.00041 -0.00041 2.02923 D61 -0.01605 0.00000 0.00000 -0.00010 -0.00010 -0.01615 D62 3.12327 0.00000 0.00000 -0.00013 -0.00013 3.12314 D63 0.01609 0.00000 0.00000 0.00004 0.00004 0.01614 D64 -3.12321 0.00000 0.00000 0.00007 0.00007 -3.12314 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-9.985862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R13 R(7,17) 1.4882 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R15 R(9,18) 1.4882 -DE/DX = 0.0 ! ! R16 R(13,14) 1.124 -DE/DX = 0.0 ! ! R17 R(13,15) 1.5221 -DE/DX = 0.0 ! ! R18 R(13,22) 1.1262 -DE/DX = 0.0 ! ! R19 R(15,16) 1.124 -DE/DX = 0.0 ! ! R20 R(15,23) 1.1262 -DE/DX = 0.0 ! ! R21 R(17,19) 1.2205 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(18,20) 1.2205 -DE/DX = 0.0 ! ! R24 R(18,21) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7676 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3943 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7358 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4766 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.6957 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.55 -DE/DX = 0.0 ! ! A8 A(7,2,15) 99.8043 -DE/DX = 0.0 ! ! A9 A(12,2,15) 115.8612 -DE/DX = 0.0 ! ! A10 A(4,3,11) 120.4838 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6973 -DE/DX = 0.0 ! ! A12 A(11,3,13) 115.8583 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.3962 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.7678 -DE/DX = 0.0 ! ! A16 A(2,7,8) 89.6243 -DE/DX = 0.0 ! ! A17 A(2,7,9) 107.4388 -DE/DX = 0.0 ! ! A18 A(2,7,17) 99.5908 -DE/DX = 0.0 ! ! A19 A(8,7,9) 125.9807 -DE/DX = 0.0 ! ! A20 A(8,7,17) 120.4099 -DE/DX = 0.0 ! ! A21 A(9,7,17) 106.9855 -DE/DX = 0.0 ! ! A22 A(7,9,10) 125.9811 -DE/DX = 0.0 ! ! A23 A(7,9,18) 106.9872 -DE/DX = 0.0 ! ! A24 A(10,9,18) 120.4112 -DE/DX = 0.0 ! ! A25 A(3,13,14) 110.2446 -DE/DX = 0.0 ! ! A26 A(3,13,15) 113.5189 -DE/DX = 0.0 ! ! A27 A(3,13,22) 107.3176 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.0255 -DE/DX = 0.0 ! ! A29 A(14,13,22) 106.2848 -DE/DX = 0.0 ! ! A30 A(2,15,13) 113.5148 -DE/DX = 0.0 ! ! A31 A(2,15,16) 110.2471 -DE/DX = 0.0 ! ! A32 A(2,15,23) 107.313 -DE/DX = 0.0 ! ! A33 A(13,15,16) 110.027 -DE/DX = 0.0 ! ! A34 A(13,15,23) 109.1555 -DE/DX = 0.0 ! ! A35 A(16,15,23) 106.2887 -DE/DX = 0.0 ! ! A36 A(7,17,19) 134.8496 -DE/DX = 0.0 ! ! A37 A(7,17,21) 109.0508 -DE/DX = 0.0 ! ! A38 A(19,17,21) 116.0994 -DE/DX = 0.0 ! ! A39 A(9,18,20) 134.85 -DE/DX = 0.0 ! ! A40 A(9,18,21) 109.0506 -DE/DX = 0.0 ! ! A41 A(20,18,21) 116.0992 -DE/DX = 0.0 ! ! A42 A(17,21,18) 107.9173 -DE/DX = 0.0 ! ! A43 L(15,13,22,3,-1) 220.8365 -DE/DX = 0.0 ! ! A44 L(15,13,22,3,-2) 120.6989 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5506 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.964 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 34.3643 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.755 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3416 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -155.3301 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0025 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3517 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3457 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0085 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.498 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3646 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 170.6874 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7363 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.4011 -DE/DX = 0.0 ! ! D16 D(12,2,7,17) -68.0783 -DE/DX = 0.0 ! ! D17 D(15,2,7,8) 170.7337 -DE/DX = 0.0 ! ! D18 D(15,2,7,9) -61.4037 -DE/DX = 0.0 ! ! D19 D(15,2,7,17) 49.9192 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -32.8909 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) -156.8481 -DE/DX = 0.0 ! ! D22 D(1,2,15,23) 87.8039 -DE/DX = 0.0 ! ! D23 D(7,2,15,13) 65.986 -DE/DX = 0.0 ! ! D24 D(7,2,15,16) -57.9712 -DE/DX = 0.0 ! ! D25 D(7,2,15,23) -173.3193 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) 169.3975 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) 45.4403 -DE/DX = 0.0 ! ! D28 D(12,2,15,23) -69.9077 -DE/DX = 0.0 ! ! D29 D(11,3,4,1) 168.9617 -DE/DX = 0.0 ! ! D30 D(11,3,4,6) -1.3551 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -34.3504 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 155.3328 -DE/DX = 0.0 ! ! D33 D(4,3,13,14) 156.8201 -DE/DX = 0.0 ! ! D34 D(4,3,13,15) 32.8637 -DE/DX = 0.0 ! ! D35 D(4,3,13,22) -87.8352 -DE/DX = 0.0 ! ! D36 D(11,3,13,14) -45.4506 -DE/DX = 0.0 ! ! D37 D(11,3,13,15) -169.407 -DE/DX = 0.0 ! ! D38 D(11,3,13,22) 69.8941 -DE/DX = 0.0 ! ! D39 D(2,7,9,10) -102.6721 -DE/DX = 0.0 ! ! D40 D(2,7,9,18) 106.1782 -DE/DX = 0.0 ! ! D41 D(8,7,9,10) 0.0118 -DE/DX = 0.0 ! ! D42 D(8,7,9,18) -151.1379 -DE/DX = 0.0 ! ! D43 D(17,7,9,10) 151.154 -DE/DX = 0.0 ! ! D44 D(17,7,9,18) 0.0043 -DE/DX = 0.0 ! ! D45 D(2,7,17,19) 69.0488 -DE/DX = 0.0 ! ! D46 D(2,7,17,21) -111.1166 -DE/DX = 0.0 ! ! D47 D(8,7,17,19) -26.1991 -DE/DX = 0.0 ! ! D48 D(8,7,17,21) 153.6356 -DE/DX = 0.0 ! ! D49 D(9,7,17,19) -179.2719 -DE/DX = 0.0 ! ! D50 D(9,7,17,21) 0.5628 -DE/DX = 0.0 ! ! D51 D(7,9,18,20) 179.264 -DE/DX = 0.0 ! ! D52 D(7,9,18,21) -0.5701 -DE/DX = 0.0 ! ! D53 D(10,9,18,20) 26.1846 -DE/DX = 0.0 ! ! D54 D(10,9,18,21) -153.6495 -DE/DX = 0.0 ! ! D55 D(3,13,15,2) 0.0157 -DE/DX = 0.0 ! ! D56 D(3,13,15,16) 124.0924 -DE/DX = 0.0 ! ! D57 D(3,13,15,23) -119.6349 -DE/DX = 0.0 ! ! D58 D(14,13,15,2) -124.0597 -DE/DX = 0.0 ! ! D59 D(14,13,15,16) 0.017 -DE/DX = 0.0 ! ! D60 D(14,13,15,23) 116.2897 -DE/DX = 0.0 ! ! D61 D(7,17,21,18) -0.9194 -DE/DX = 0.0 ! ! D62 D(19,17,21,18) 178.9501 -DE/DX = 0.0 ! ! D63 D(9,18,21,17) 0.9221 -DE/DX = 0.0 ! ! D64 D(20,18,21,17) -178.9469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309404 0.940897 -0.471299 2 6 0 1.296371 1.427195 0.354189 3 6 0 1.535718 -1.258411 0.072083 4 6 0 2.432714 -0.442800 -0.616677 5 1 0 2.887106 1.621364 -1.113246 6 1 0 3.108733 -0.864524 -1.374321 7 6 0 -0.265987 0.774067 -1.003385 8 1 0 0.057379 1.526835 -1.726232 9 6 0 -0.141493 -0.622834 -1.150213 10 1 0 0.295375 -1.141851 -2.006647 11 1 0 1.476326 -2.336448 -0.149856 12 1 0 1.045395 2.500490 0.358198 13 6 0 1.042263 -0.843362 1.415086 14 1 0 0.060867 -1.342910 1.640327 15 6 0 0.908075 0.664494 1.573554 16 1 0 -0.141095 0.927565 1.879243 17 6 0 -1.457444 1.016541 -0.145259 18 6 0 -1.256217 -1.241743 -0.382734 19 8 0 -2.021240 2.010336 0.283937 20 8 0 -1.629570 -2.385662 -0.178380 21 8 0 -2.021054 -0.222713 0.220315 22 1 0 1.776010 -1.231063 2.176358 23 1 0 1.576993 1.008980 2.411487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394329 0.000000 3 C 2.393911 2.710969 0.000000 4 C 1.396767 2.393896 1.394351 0.000000 5 H 1.099486 2.172902 3.394755 2.171135 0.000000 6 H 2.171156 3.394757 2.172926 1.099489 2.509366 7 C 2.635068 2.170379 2.921256 2.985514 3.266799 8 H 2.643822 2.423465 3.630016 3.279145 2.896902 9 C 2.985477 2.921180 2.170484 2.635073 3.769642 10 H 3.278940 3.629812 2.423459 2.643654 3.892376 11 H 3.396813 3.801507 1.102247 2.172212 4.310766 12 H 2.172122 1.102255 3.801528 3.396762 2.515931 13 C 2.889234 2.519028 1.489772 2.494367 3.983815 14 H 3.838054 3.294557 2.154464 3.395574 4.935252 15 C 2.494303 1.489744 2.519110 2.889245 3.471463 16 H 3.395611 2.154467 3.294848 3.838231 4.313508 17 C 3.781688 2.828706 3.765854 4.181535 4.491984 18 C 4.181556 3.765898 2.828786 3.781699 5.089022 19 O 4.524219 3.369204 4.835446 5.163980 5.118132 20 O 5.164041 4.835560 3.369343 4.524265 6.109877 21 O 4.537090 3.707483 3.707461 4.537075 5.410087 22 H 3.465834 3.258326 2.118127 2.975511 4.493592 23 H 2.975150 2.118048 3.258156 3.465502 3.809876 6 7 8 9 10 6 H 0.000000 7 C 3.769788 0.000000 8 H 3.892711 1.092581 0.000000 9 C 3.266895 1.410102 2.234373 0.000000 10 H 2.896848 2.234369 2.693912 1.092571 0.000000 11 H 2.516074 3.665988 4.407191 2.560181 2.503873 12 H 4.310719 2.560110 2.503803 3.665945 4.407002 13 C 3.471532 3.190077 4.056563 2.833843 3.514995 14 H 4.313518 3.402592 4.423705 2.889043 3.660032 15 C 3.983812 2.833909 3.515096 3.190252 4.056615 16 H 4.935448 2.889412 3.660323 3.403137 4.424153 17 C 5.089102 1.488201 2.248235 2.330066 3.346011 18 C 4.492028 2.330075 3.345974 1.488180 2.248223 19 O 6.109931 2.503293 2.931758 3.538900 4.533184 20 O 5.118169 3.538909 4.533131 2.503278 2.931730 21 O 5.410130 2.360355 3.342132 2.360338 3.342158 22 H 3.810226 4.277973 5.078376 3.887522 4.438217 23 H 4.493171 3.887558 4.438256 4.278050 5.078241 11 12 13 14 15 11 H 0.000000 12 H 4.882601 0.000000 13 C 2.206073 3.506902 0.000000 14 H 2.489055 4.169517 1.124020 0.000000 15 C 3.506951 2.206089 1.522086 2.179883 0.000000 16 H 4.169781 2.489062 2.179899 2.291927 1.124015 17 C 4.455284 2.952927 3.484601 3.325747 2.945154 18 C 2.952863 4.455412 2.945143 2.416137 3.484962 19 O 5.596041 3.106448 4.336835 4.173634 3.472073 20 O 3.106417 5.596234 3.472249 2.693065 4.337322 21 O 4.103239 4.103408 3.346131 2.757838 3.346369 22 H 2.592867 4.214734 1.126158 1.800432 2.170211 23 H 4.214558 2.592912 2.170235 2.902536 1.126168 16 17 18 19 20 16 H 0.000000 17 C 2.416464 0.000000 18 C 3.326550 2.279634 0.000000 19 O 2.693017 1.220535 3.406718 0.000000 20 O 4.174547 3.406715 1.220535 4.437560 0.000000 21 O 2.758519 1.409628 1.409634 2.233955 2.233957 22 H 2.902282 4.571307 3.967803 5.339197 4.298356 23 H 1.800483 3.967973 4.571706 4.298426 5.339761 21 22 23 21 O 0.000000 22 H 4.388686 0.000000 23 H 4.389105 2.261124 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 -2.306649 -0.698117 -0.663616 2 6 0 -1.370770 -1.355382 0.134059 3 6 0 -1.370571 1.355587 0.134425 4 6 0 -2.306538 0.698650 -0.663456 5 1 0 -2.915033 -1.254269 -1.391238 6 1 0 -2.914931 1.255097 -1.390849 7 6 0 0.292047 -0.704987 -1.099866 8 1 0 -0.066144 -1.346808 -1.908258 9 6 0 0.292155 0.705115 -1.099767 10 1 0 -0.066100 1.347104 -1.907985 11 1 0 -1.211545 2.441392 0.031054 12 1 0 -1.212048 -2.441209 0.030355 13 6 0 -0.965740 0.760894 1.438984 14 1 0 0.045161 1.145569 1.744801 15 6 0 -0.966050 -0.761192 1.438849 16 1 0 0.044591 -1.146358 1.744895 17 6 0 1.425006 -1.139881 -0.238464 18 6 0 1.425219 1.139753 -0.238410 19 8 0 1.885696 -2.218897 0.097979 20 8 0 1.886152 2.218663 0.098040 21 8 0 2.077299 -0.000140 0.273939 22 1 0 -1.692505 1.130479 2.215806 23 1 0 -1.693281 -1.130646 2.215311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200820 0.8808505 0.6754122 ********************************************************************** 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 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57027 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 -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148961 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080721 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148973 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 4.205151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829377 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205215 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829375 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861882 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861896 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892512 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151500 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892498 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677301 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677293 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 6.263254 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263254 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264534 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897097 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897101 Mulliken charges: 1 1 C -0.148961 2 C -0.080745 3 C -0.080721 4 C -0.148973 5 H 0.140073 6 H 0.140078 7 C -0.205151 8 H 0.170623 9 C -0.205215 10 H 0.170625 11 H 0.138118 12 H 0.138104 13 C -0.151513 14 H 0.107488 15 C -0.151500 16 H 0.107502 17 C 0.322699 18 C 0.322707 19 O -0.263254 20 O -0.263254 21 O -0.264534 22 H 0.102903 23 H 0.102899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008888 2 C 0.057360 3 C 0.057397 4 C -0.008895 7 C -0.034527 9 C -0.034590 13 C 0.058878 15 C 0.058900 17 C 0.322699 18 C 0.322707 19 O -0.263254 20 O -0.263254 21 O -0.264534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= 0.0004 Z= -1.7789 Tot= 5.5637 N-N= 4.705598575589D+02 E-N=-8.432710275562D+02 KE=-4.715051062349D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RAM1|ZDO|C10H10O3|YLC11|20-Mar-2014 |0||# opt=(calcfc,ts,noeigen) freq ram1 scrf=check guess=tcheck geom=c onnectivity||Title Card Required||0,1|C,2.309403907,0.9408970903,-0.47 12992143|C,1.2963708835,1.4271948829,0.3541890455|C,1.5357175415,-1.25 84113052,0.07208288|C,2.4327139875,-0.4427999531,-0.6166774549|H,2.887 1055686,1.6213641203,-1.1132461357|H,3.1087327476,-0.8645239004,-1.374 3206853|C,-0.2659865951,0.7740667135,-1.0033847839|H,0.0573785102,1.52 6835085,-1.7262317069|C,-0.141492696,-0.6228336134,-1.1502125383|H,0.2 953745961,-1.141851213,-2.0066468829|H,1.4763255521,-2.3364482643,-0.1 498557957|H,1.0453948997,2.5004896547,0.3581981539|C,1.042262668,-0.84 33618101,1.4150856146|H,0.0608665897,-1.3429101664,1.6403266455|C,0.90 80748922,0.664493712,1.5735539493|H,-0.1410953051,0.9275651779,1.87924 33429|C,-1.4574437046,1.016540524,-0.1452590419|C,-1.2562165099,-1.241 7426279,-0.3827340524|O,-2.0212403451,2.0103355846,0.2839370831|O,-1.6 295701529,-2.3856621488,-0.1783795882|O,-2.021054385,-0.2227132182,0.2 203154977|H,1.7760098527,-1.2310626793,2.1763578573|H,1.5769926873,1.0 089796749,2.4114872006||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05041 98|RMSD=7.000e-009|RMSF=9.579e-006|Dipole=2.0853579,0.2506758,-0.61637 42|PG=C01 [X(C10H10O3)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 10:18:00 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.309403907,0.9408970903,-0.4712992143 C,0,1.2963708835,1.4271948829,0.3541890455 C,0,1.5357175415,-1.2584113052,0.07208288 C,0,2.4327139875,-0.4427999531,-0.6166774549 H,0,2.8871055686,1.6213641203,-1.1132461357 H,0,3.1087327476,-0.8645239004,-1.3743206853 C,0,-0.2659865951,0.7740667135,-1.0033847839 H,0,0.0573785102,1.526835085,-1.7262317069 C,0,-0.141492696,-0.6228336134,-1.1502125383 H,0,0.2953745961,-1.141851213,-2.0066468829 H,0,1.4763255521,-2.3364482643,-0.1498557957 H,0,1.0453948997,2.5004896547,0.3581981539 C,0,1.042262668,-0.8433618101,1.4150856146 H,0,0.0608665897,-1.3429101664,1.6403266455 C,0,0.9080748922,0.664493712,1.5735539493 H,0,-0.1410953051,0.9275651779,1.8792433429 C,0,-1.4574437046,1.016540524,-0.1452590419 C,0,-1.2562165099,-1.2417426279,-0.3827340524 O,0,-2.0212403451,2.0103355846,0.2839370831 O,0,-1.6295701529,-2.3856621488,-0.1783795882 O,0,-2.021054385,-0.2227132182,0.2203154977 H,0,1.7760098527,-1.2310626793,2.1763578573 H,0,1.5769926873,1.0089796749,2.4114872006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.4897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R13 R(7,17) 1.4882 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.4882 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.5221 calculate D2E/DX2 analytically ! ! R18 R(13,22) 1.1262 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.2205 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1165 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7676 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3943 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.7358 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4766 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 119.6957 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.55 calculate D2E/DX2 analytically ! ! A8 A(7,2,15) 99.8043 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 115.8612 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 120.4838 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.6973 calculate D2E/DX2 analytically ! ! A12 A(11,3,13) 115.8583 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.1162 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.3962 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.7678 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 89.6243 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 107.4388 calculate D2E/DX2 analytically ! ! A18 A(2,7,17) 99.5908 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 125.9807 calculate D2E/DX2 analytically ! ! A20 A(8,7,17) 120.4099 calculate D2E/DX2 analytically ! ! A21 A(9,7,17) 106.9855 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 125.9811 calculate D2E/DX2 analytically ! ! A23 A(7,9,18) 106.9872 calculate D2E/DX2 analytically ! ! A24 A(10,9,18) 120.4112 calculate D2E/DX2 analytically ! ! A25 A(3,13,14) 110.2446 calculate D2E/DX2 analytically ! ! A26 A(3,13,15) 113.5189 calculate D2E/DX2 analytically ! ! A27 A(3,13,22) 107.3176 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 110.0255 calculate D2E/DX2 analytically ! ! A29 A(14,13,22) 106.2848 calculate D2E/DX2 analytically ! ! A30 A(2,15,13) 113.5148 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 110.2471 calculate D2E/DX2 analytically ! ! A32 A(2,15,23) 107.313 calculate D2E/DX2 analytically ! ! A33 A(13,15,16) 110.027 calculate D2E/DX2 analytically ! ! A34 A(13,15,23) 109.1555 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 106.2887 calculate D2E/DX2 analytically ! ! A36 A(7,17,19) 134.8496 calculate D2E/DX2 analytically ! ! A37 A(7,17,21) 109.0508 calculate D2E/DX2 analytically ! ! A38 A(19,17,21) 116.0994 calculate D2E/DX2 analytically ! ! A39 A(9,18,20) 134.85 calculate D2E/DX2 analytically ! ! A40 A(9,18,21) 109.0506 calculate D2E/DX2 analytically ! ! A41 A(20,18,21) 116.0992 calculate D2E/DX2 analytically ! ! A42 A(17,21,18) 107.9173 calculate D2E/DX2 analytically ! ! A43 L(15,13,22,3,-1) 220.8365 calculate D2E/DX2 analytically ! ! A44 L(15,13,22,3,-2) 120.6989 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.5506 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -168.964 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 34.3643 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.755 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3416 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -155.3301 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0025 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3517 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3457 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0085 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -68.498 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.3646 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 170.6874 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 52.7363 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.4011 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,17) -68.0783 calculate D2E/DX2 analytically ! ! D17 D(15,2,7,8) 170.7337 calculate D2E/DX2 analytically ! ! D18 D(15,2,7,9) -61.4037 calculate D2E/DX2 analytically ! ! D19 D(15,2,7,17) 49.9192 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,13) -32.8909 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) -156.8481 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,23) 87.8039 calculate D2E/DX2 analytically ! ! D23 D(7,2,15,13) 65.986 calculate D2E/DX2 analytically ! ! D24 D(7,2,15,16) -57.9712 calculate D2E/DX2 analytically ! ! D25 D(7,2,15,23) -173.3193 calculate D2E/DX2 analytically ! ! D26 D(12,2,15,13) 169.3975 calculate D2E/DX2 analytically ! ! D27 D(12,2,15,16) 45.4403 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,23) -69.9077 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,1) 168.9617 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,6) -1.3551 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -34.3504 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 155.3328 calculate D2E/DX2 analytically ! ! D33 D(4,3,13,14) 156.8201 calculate D2E/DX2 analytically ! ! D34 D(4,3,13,15) 32.8637 calculate D2E/DX2 analytically ! ! D35 D(4,3,13,22) -87.8352 calculate D2E/DX2 analytically ! ! D36 D(11,3,13,14) -45.4506 calculate D2E/DX2 analytically ! ! D37 D(11,3,13,15) -169.407 calculate D2E/DX2 analytically ! ! D38 D(11,3,13,22) 69.8941 calculate D2E/DX2 analytically ! ! D39 D(2,7,9,10) -102.6721 calculate D2E/DX2 analytically ! ! D40 D(2,7,9,18) 106.1782 calculate D2E/DX2 analytically ! ! D41 D(8,7,9,10) 0.0118 calculate D2E/DX2 analytically ! ! D42 D(8,7,9,18) -151.1379 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,10) 151.154 calculate D2E/DX2 analytically ! ! D44 D(17,7,9,18) 0.0043 calculate D2E/DX2 analytically ! ! D45 D(2,7,17,19) 69.0488 calculate D2E/DX2 analytically ! ! D46 D(2,7,17,21) -111.1166 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,19) -26.1991 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,21) 153.6356 calculate D2E/DX2 analytically ! ! D49 D(9,7,17,19) -179.2719 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,21) 0.5628 calculate D2E/DX2 analytically ! ! D51 D(7,9,18,20) 179.264 calculate D2E/DX2 analytically ! ! D52 D(7,9,18,21) -0.5701 calculate D2E/DX2 analytically ! ! D53 D(10,9,18,20) 26.1846 calculate D2E/DX2 analytically ! ! D54 D(10,9,18,21) -153.6495 calculate D2E/DX2 analytically ! ! D55 D(3,13,15,2) 0.0157 calculate D2E/DX2 analytically ! ! D56 D(3,13,15,16) 124.0924 calculate D2E/DX2 analytically ! ! D57 D(3,13,15,23) -119.6349 calculate D2E/DX2 analytically ! ! D58 D(14,13,15,2) -124.0597 calculate D2E/DX2 analytically ! ! D59 D(14,13,15,16) 0.017 calculate D2E/DX2 analytically ! ! D60 D(14,13,15,23) 116.2897 calculate D2E/DX2 analytically ! ! D61 D(7,17,21,18) -0.9194 calculate D2E/DX2 analytically ! ! D62 D(19,17,21,18) 178.9501 calculate D2E/DX2 analytically ! ! D63 D(9,18,21,17) 0.9221 calculate D2E/DX2 analytically ! ! D64 D(20,18,21,17) -178.9469 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 2.309404 0.940897 -0.471299 2 6 0 1.296371 1.427195 0.354189 3 6 0 1.535718 -1.258411 0.072083 4 6 0 2.432714 -0.442800 -0.616677 5 1 0 2.887106 1.621364 -1.113246 6 1 0 3.108733 -0.864524 -1.374321 7 6 0 -0.265987 0.774067 -1.003385 8 1 0 0.057379 1.526835 -1.726232 9 6 0 -0.141493 -0.622834 -1.150213 10 1 0 0.295375 -1.141851 -2.006647 11 1 0 1.476326 -2.336448 -0.149856 12 1 0 1.045395 2.500490 0.358198 13 6 0 1.042263 -0.843362 1.415086 14 1 0 0.060867 -1.342910 1.640327 15 6 0 0.908075 0.664494 1.573554 16 1 0 -0.141095 0.927565 1.879243 17 6 0 -1.457444 1.016541 -0.145259 18 6 0 -1.256217 -1.241743 -0.382734 19 8 0 -2.021240 2.010336 0.283937 20 8 0 -1.629570 -2.385662 -0.178380 21 8 0 -2.021054 -0.222713 0.220315 22 1 0 1.776010 -1.231063 2.176358 23 1 0 1.576993 1.008980 2.411487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394329 0.000000 3 C 2.393911 2.710969 0.000000 4 C 1.396767 2.393896 1.394351 0.000000 5 H 1.099486 2.172902 3.394755 2.171135 0.000000 6 H 2.171156 3.394757 2.172926 1.099489 2.509366 7 C 2.635068 2.170379 2.921256 2.985514 3.266799 8 H 2.643822 2.423465 3.630016 3.279145 2.896902 9 C 2.985477 2.921180 2.170484 2.635073 3.769642 10 H 3.278940 3.629812 2.423459 2.643654 3.892376 11 H 3.396813 3.801507 1.102247 2.172212 4.310766 12 H 2.172122 1.102255 3.801528 3.396762 2.515931 13 C 2.889234 2.519028 1.489772 2.494367 3.983815 14 H 3.838054 3.294557 2.154464 3.395574 4.935252 15 C 2.494303 1.489744 2.519110 2.889245 3.471463 16 H 3.395611 2.154467 3.294848 3.838231 4.313508 17 C 3.781688 2.828706 3.765854 4.181535 4.491984 18 C 4.181556 3.765898 2.828786 3.781699 5.089022 19 O 4.524219 3.369204 4.835446 5.163980 5.118132 20 O 5.164041 4.835560 3.369343 4.524265 6.109877 21 O 4.537090 3.707483 3.707461 4.537075 5.410087 22 H 3.465834 3.258326 2.118127 2.975511 4.493592 23 H 2.975150 2.118048 3.258156 3.465502 3.809876 6 7 8 9 10 6 H 0.000000 7 C 3.769788 0.000000 8 H 3.892711 1.092581 0.000000 9 C 3.266895 1.410102 2.234373 0.000000 10 H 2.896848 2.234369 2.693912 1.092571 0.000000 11 H 2.516074 3.665988 4.407191 2.560181 2.503873 12 H 4.310719 2.560110 2.503803 3.665945 4.407002 13 C 3.471532 3.190077 4.056563 2.833843 3.514995 14 H 4.313518 3.402592 4.423705 2.889043 3.660032 15 C 3.983812 2.833909 3.515096 3.190252 4.056615 16 H 4.935448 2.889412 3.660323 3.403137 4.424153 17 C 5.089102 1.488201 2.248235 2.330066 3.346011 18 C 4.492028 2.330075 3.345974 1.488180 2.248223 19 O 6.109931 2.503293 2.931758 3.538900 4.533184 20 O 5.118169 3.538909 4.533131 2.503278 2.931730 21 O 5.410130 2.360355 3.342132 2.360338 3.342158 22 H 3.810226 4.277973 5.078376 3.887522 4.438217 23 H 4.493171 3.887558 4.438256 4.278050 5.078241 11 12 13 14 15 11 H 0.000000 12 H 4.882601 0.000000 13 C 2.206073 3.506902 0.000000 14 H 2.489055 4.169517 1.124020 0.000000 15 C 3.506951 2.206089 1.522086 2.179883 0.000000 16 H 4.169781 2.489062 2.179899 2.291927 1.124015 17 C 4.455284 2.952927 3.484601 3.325747 2.945154 18 C 2.952863 4.455412 2.945143 2.416137 3.484962 19 O 5.596041 3.106448 4.336835 4.173634 3.472073 20 O 3.106417 5.596234 3.472249 2.693065 4.337322 21 O 4.103239 4.103408 3.346131 2.757838 3.346369 22 H 2.592867 4.214734 1.126158 1.800432 2.170211 23 H 4.214558 2.592912 2.170235 2.902536 1.126168 16 17 18 19 20 16 H 0.000000 17 C 2.416464 0.000000 18 C 3.326550 2.279634 0.000000 19 O 2.693017 1.220535 3.406718 0.000000 20 O 4.174547 3.406715 1.220535 4.437560 0.000000 21 O 2.758519 1.409628 1.409634 2.233955 2.233957 22 H 2.902282 4.571307 3.967803 5.339197 4.298356 23 H 1.800483 3.967973 4.571706 4.298426 5.339761 21 22 23 21 O 0.000000 22 H 4.388686 0.000000 23 H 4.389105 2.261124 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 -2.306649 -0.698117 -0.663616 2 6 0 -1.370770 -1.355382 0.134059 3 6 0 -1.370571 1.355587 0.134425 4 6 0 -2.306538 0.698650 -0.663456 5 1 0 -2.915033 -1.254269 -1.391238 6 1 0 -2.914931 1.255097 -1.390849 7 6 0 0.292047 -0.704987 -1.099866 8 1 0 -0.066144 -1.346808 -1.908258 9 6 0 0.292155 0.705115 -1.099767 10 1 0 -0.066100 1.347104 -1.907985 11 1 0 -1.211545 2.441392 0.031054 12 1 0 -1.212048 -2.441209 0.030355 13 6 0 -0.965740 0.760894 1.438984 14 1 0 0.045161 1.145569 1.744801 15 6 0 -0.966050 -0.761192 1.438849 16 1 0 0.044591 -1.146358 1.744895 17 6 0 1.425006 -1.139881 -0.238464 18 6 0 1.425219 1.139753 -0.238410 19 8 0 1.885696 -2.218897 0.097979 20 8 0 1.886152 2.218663 0.098040 21 8 0 2.077299 -0.000140 0.273939 22 1 0 -1.692505 1.130479 2.215806 23 1 0 -1.693281 -1.130646 2.215311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200820 0.8808505 0.6754122 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 470.5598575589 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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed exo am1 ylc.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) = -0.504198428555E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-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=1.36D-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=1.39D-09 Max=8.79D-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 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58329 -0.57027 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 -- -0.04046 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148961 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080745 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080721 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148973 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859927 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 4.205151 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829377 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205214 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829375 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861882 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861896 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892512 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.151500 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892498 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677301 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677293 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 6.263254 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263254 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264534 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897097 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897101 Mulliken charges: 1 1 C -0.148961 2 C -0.080745 3 C -0.080721 4 C -0.148973 5 H 0.140073 6 H 0.140078 7 C -0.205151 8 H 0.170623 9 C -0.205214 10 H 0.170625 11 H 0.138118 12 H 0.138104 13 C -0.151513 14 H 0.107488 15 C -0.151500 16 H 0.107502 17 C 0.322699 18 C 0.322707 19 O -0.263254 20 O -0.263254 21 O -0.264534 22 H 0.102903 23 H 0.102899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008888 2 C 0.057360 3 C 0.057396 4 C -0.008895 7 C -0.034527 9 C -0.034590 13 C 0.058878 15 C 0.058900 17 C 0.322699 18 C 0.322707 19 O -0.263254 20 O -0.263254 21 O -0.264534 APT charges: 1 1 C -0.157051 2 C -0.119584 3 C -0.119472 4 C -0.157114 5 H 0.140652 6 H 0.140654 7 C -0.135919 8 H 0.094442 9 C -0.136118 10 H 0.094456 11 H 0.098375 12 H 0.098371 13 C -0.063172 14 H 0.057105 15 C -0.063143 16 H 0.057118 17 C 1.154941 18 C 1.155033 19 O -0.718133 20 O -0.718157 21 O -0.819586 22 H 0.058148 23 H 0.058136 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016400 2 C -0.021212 3 C -0.021097 4 C -0.016459 7 C -0.041477 9 C -0.041662 13 C 0.052081 15 C 0.052111 17 C 1.154941 18 C 1.155033 19 O -0.718133 20 O -0.718157 21 O -0.819586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= 0.0004 Z= -1.7789 Tot= 5.5637 N-N= 4.705598575589D+02 E-N=-8.432710275772D+02 KE=-4.715051062238D+01 Exact polarizability: 112.804 0.003 122.737 7.074 0.003 70.264 Approx polarizability: 87.607 0.005 117.867 8.113 0.004 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 --- -812.0740 -2.1212 -1.9705 -0.2368 -0.0046 0.6866 Low frequencies --- 1.1491 60.7987 123.8431 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3384477 16.5373073 8.9855730 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 -- -812.0740 60.7987 123.8431 Red. masses -- 7.0432 4.4890 7.1650 Frc consts -- 2.7366 0.0098 0.0647 IR Inten -- 96.9564 0.5531 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 0.32 0.07 -0.16 0.10 0.04 0.12 -0.15 0.06 0.03 3 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 4 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 5 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 6 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 7 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 8 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 9 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 10 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 11 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 12 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 13 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 16 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 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 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 23 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 4 5 6 A A A Frequencies -- 139.1978 167.4844 218.9337 Red. masses -- 8.3655 14.3996 4.4309 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1510 0.3665 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 -0.05 0.00 -0.03 0.08 0.09 -0.07 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 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.08 0.09 0.07 5 1 0.04 0.00 0.10 -0.03 0.00 -0.05 0.13 0.09 -0.10 6 1 0.05 0.00 0.10 -0.03 0.00 -0.05 -0.13 0.09 0.10 7 6 0.03 0.00 -0.20 -0.01 0.00 0.09 0.01 -0.10 0.00 8 1 0.04 -0.01 -0.20 -0.05 0.00 0.10 0.15 -0.09 -0.07 9 6 0.03 0.00 -0.20 -0.01 0.00 0.09 -0.01 -0.10 0.00 10 1 0.04 0.01 -0.20 -0.05 0.00 0.10 -0.15 -0.09 0.07 11 1 0.18 0.00 -0.04 -0.08 0.00 0.01 -0.17 0.10 0.16 12 1 0.18 0.00 -0.04 -0.08 0.00 0.01 0.17 0.10 -0.16 13 6 0.24 0.00 -0.04 -0.10 0.00 0.01 -0.14 0.04 0.10 14 1 0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 0.20 0.16 15 6 0.24 0.00 -0.04 -0.10 0.00 0.01 0.14 0.04 -0.10 16 1 0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 0.20 -0.16 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 0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 -0.18 0.11 23 1 0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 -0.18 -0.11 7 8 9 A A A Frequencies -- 234.7229 257.8104 359.4275 Red. masses -- 3.8326 1.9114 3.0030 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3486 0.1321 2.8068 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 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 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 5 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 6 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 7 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 8 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 9 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 10 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 11 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 12 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 13 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 14 1 -0.15 -0.01 0.26 0.27 -0.11 -0.29 -0.20 0.00 0.24 15 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 16 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 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 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 23 1 -0.23 -0.01 0.05 -0.40 0.20 -0.14 -0.33 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6266 446.6138 500.7945 Red. masses -- 11.0360 7.0445 2.1240 Frc consts -- 0.9922 0.8279 0.3139 IR Inten -- 19.5877 0.0297 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 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 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 5 1 0.15 0.00 -0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 6 1 0.15 0.00 -0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 7 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 8 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 9 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 10 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 11 1 -0.12 0.03 0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 12 1 -0.12 -0.03 0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 13 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 14 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 15 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 16 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 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 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 23 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 13 14 15 A A A Frequencies -- 554.9168 581.9253 601.5114 Red. masses -- 6.2306 5.5739 5.5634 Frc consts -- 1.1304 1.1121 1.1860 IR Inten -- 17.4566 0.4703 1.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 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 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 5 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 6 1 0.15 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 7 6 0.19 -0.14 0.01 -0.05 0.01 0.02 0.04 -0.01 -0.04 8 1 0.35 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 9 6 -0.19 -0.14 -0.01 0.05 0.01 -0.02 0.04 0.01 -0.04 10 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 11 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 12 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 13 6 0.02 0.05 0.05 0.05 0.21 0.21 0.05 -0.03 0.18 14 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 15 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 16 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 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 0.05 0.05 0.07 -0.01 0.14 0.19 0.22 0.13 0.24 23 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 0.22 -0.13 0.24 16 17 18 A A A Frequencies -- 674.2411 698.0936 734.5446 Red. masses -- 6.7831 12.1758 6.0657 Frc consts -- 1.8168 3.4960 1.9283 IR Inten -- 9.2684 0.8718 4.8235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 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 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 6 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 7 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 8 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 9 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 10 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 11 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 12 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 13 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 14 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 16 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 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 0.38 -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 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 23 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.5606 802.3361 819.7678 Red. masses -- 5.8262 1.1455 1.2140 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5727 72.1014 0.3814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 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 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 5 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.04 6 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.04 7 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 8 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 9 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 10 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 11 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 12 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 13 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 14 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 15 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 16 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 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 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 23 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 22 23 24 A A A Frequencies -- 877.5816 891.9445 971.0863 Red. masses -- 1.5091 1.1532 1.4854 Frc consts -- 0.6848 0.5405 0.8253 IR Inten -- 1.2869 13.6324 1.0222 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 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 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 5 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 6 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 7 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 8 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 9 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 10 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 11 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 12 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 13 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 14 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 15 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 16 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 17 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 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 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 23 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 25 26 27 A A A Frequencies -- 976.7601 984.8531 996.8569 Red. masses -- 1.3221 1.4601 2.0540 Frc consts -- 0.7432 0.8344 1.2026 IR Inten -- 0.0543 2.7285 0.1069 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 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 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 5 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 6 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 7 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 8 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 9 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 10 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 11 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 12 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 13 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 14 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 15 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 16 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 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 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 23 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 28 29 30 A A A Frequencies -- 1059.1458 1063.8575 1068.9967 Red. masses -- 1.6384 2.0732 2.1179 Frc consts -- 1.0829 1.3825 1.4260 IR Inten -- 0.0559 1.9146 19.0277 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 0.02 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 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 -0.02 5 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 0.08 -0.08 0.02 6 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 -0.08 -0.08 -0.02 7 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 0.08 0.03 0.08 8 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 0.46 -0.38 0.23 9 6 0.00 0.00 0.04 -0.01 0.01 -0.04 -0.08 0.03 -0.08 10 1 0.22 0.03 -0.04 -0.12 0.17 0.15 -0.46 -0.38 -0.23 11 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 0.06 0.00 -0.06 12 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 -0.06 0.00 0.06 13 6 0.13 0.00 0.02 0.03 0.14 0.12 0.03 0.00 0.02 14 1 0.01 -0.11 0.45 0.01 0.18 0.08 0.01 -0.07 0.14 15 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 -0.03 0.00 -0.02 16 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 -0.01 -0.07 -0.14 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 -0.21 -0.04 -0.24 0.04 0.18 0.08 -0.03 -0.03 -0.02 23 1 0.21 -0.04 0.24 0.04 -0.18 0.08 0.03 -0.03 0.02 31 32 33 A A A Frequencies -- 1095.9788 1099.5883 1101.8457 Red. masses -- 1.1733 5.1420 1.6993 Frc consts -- 0.8303 3.6630 1.2155 IR Inten -- 3.2111 2.8598 9.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -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 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 5 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 6 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 7 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 8 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 9 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 10 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 11 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 12 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 13 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 14 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 15 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 16 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 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 0.11 -0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 23 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 34 35 36 A A A Frequencies -- 1160.6196 1167.4972 1182.3704 Red. masses -- 1.1602 1.1564 1.2247 Frc consts -- 0.9208 0.9287 1.0088 IR Inten -- 1.3495 3.2284 0.6733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 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 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 5 1 -0.03 -0.01 -0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 6 1 -0.03 0.01 -0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 0.09 -0.03 -0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.09 0.03 -0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 11 1 0.12 0.02 0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 12 1 0.12 -0.02 0.08 0.06 0.00 0.12 0.20 -0.05 0.38 13 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 14 1 0.09 -0.35 0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 15 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 0.02 0.05 16 1 0.09 0.35 0.30 0.07 0.41 0.08 -0.02 -0.08 0.01 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 -0.09 0.39 -0.29 0.01 -0.51 0.17 0.05 -0.10 0.12 23 1 -0.09 -0.38 -0.29 -0.02 -0.51 -0.17 0.05 0.10 0.12 37 38 39 A A A Frequencies -- 1198.7116 1203.1055 1208.2762 Red. masses -- 1.4782 1.5016 2.0261 Frc consts -- 1.2515 1.2806 1.7428 IR Inten -- 92.1508 0.8575 162.5837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 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 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 5 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 0.10 -0.26 0.09 6 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 -0.10 -0.26 -0.09 7 6 0.01 0.02 0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 8 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 -0.21 0.21 -0.11 9 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 10 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 0.21 0.21 0.11 11 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 0.25 0.01 0.42 12 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 -0.25 0.01 -0.42 13 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 14 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 -0.04 0.19 -0.07 15 6 -0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 0.01 0.01 16 1 0.03 0.18 0.06 0.01 0.06 -0.04 0.04 0.19 0.07 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 -0.01 0.04 -0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 23 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7579 1303.9913 1335.8936 Red. masses -- 1.1072 2.6346 1.3207 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2015 0.0537 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 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 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 5 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 6 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 7 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 8 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 9 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 10 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 11 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 12 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 14 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 15 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 16 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 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 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 23 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 43 44 45 A A A Frequencies -- 1391.5465 1401.5294 1409.4108 Red. masses -- 8.1497 1.1166 3.5024 Frc consts -- 9.2979 1.2923 4.0991 IR Inten -- 220.4022 5.3829 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 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 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 5 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 6 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 7 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 9 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 11 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 12 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 13 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 14 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 15 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 16 1 -0.06 -0.04 0.13 -0.23 -0.24 0.40 0.05 0.27 0.27 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 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.19 23 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 46 47 48 A A A Frequencies -- 1415.1874 1442.4007 1470.7806 Red. masses -- 1.1212 2.2879 6.0546 Frc consts -- 1.3230 2.8045 7.7168 IR Inten -- 3.2367 2.8757 95.6700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 2 6 0.00 -0.01 0.00 0.02 0.08 0.08 -0.02 0.06 -0.18 3 6 0.00 0.01 0.00 -0.02 0.07 -0.08 -0.02 -0.06 -0.18 4 6 -0.01 0.01 -0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 5 1 -0.01 0.00 -0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 6 1 -0.01 0.00 -0.01 0.11 0.23 0.07 -0.01 0.06 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 8 1 -0.02 0.01 -0.01 0.02 0.00 -0.01 0.37 0.07 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 10 1 -0.02 -0.01 -0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 11 1 0.00 0.01 0.01 0.05 0.07 0.03 -0.13 -0.01 0.11 12 1 0.00 -0.01 0.01 -0.05 0.07 -0.02 -0.13 0.01 0.11 13 6 0.01 0.04 0.05 0.05 -0.10 0.17 0.00 0.01 0.06 14 1 0.23 -0.24 -0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 15 6 0.01 -0.04 0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 16 1 0.23 0.23 -0.40 -0.02 0.33 0.32 0.02 0.11 0.08 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 -0.35 -0.25 -0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 23 1 -0.35 0.25 -0.19 0.15 0.28 0.23 0.04 0.19 0.17 49 50 51 A A A Frequencies -- 1544.1610 1665.7470 1691.8822 Red. masses -- 4.5784 9.5873 8.3919 Frc consts -- 6.4321 15.6734 14.1530 IR Inten -- 1.9152 14.3523 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 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 0.17 0.26 0.13 0.31 4 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 5 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 6 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 7 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 -0.01 0.01 8 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 9 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 10 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 11 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 12 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 13 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 14 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 15 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 16 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 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 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 23 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 52 53 54 A A A Frequencies -- 2098.6492 2176.0283 2980.7489 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1408 35.9079 5.6899 IR Inten -- 632.3639 202.2881 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 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 0.00 0.00 0.00 0.00 0.01 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 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 8 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 9 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 14 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 16 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 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 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 23 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 55 56 57 A A A Frequencies -- 3003.4247 3071.9482 3073.1855 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.0990 11.7105 4.7073 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 14 1 -0.38 -0.16 -0.14 0.50 0.18 0.13 -0.50 -0.18 -0.13 15 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 16 1 -0.38 0.16 -0.14 0.51 -0.18 0.14 0.49 -0.17 0.13 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 -0.34 0.19 0.39 -0.30 0.13 0.29 0.31 -0.14 -0.31 23 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.30 -0.14 0.30 58 59 60 A A A Frequencies -- 3165.1961 3166.3647 3186.6623 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6730 4.6960 32.5222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 5 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 0.39 0.35 0.46 6 1 0.06 -0.05 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 11 1 0.10 0.67 -0.07 0.11 0.69 -0.07 0.02 0.11 -0.01 12 1 -0.11 0.70 0.07 0.10 -0.66 -0.07 -0.02 0.11 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 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 1 -0.01 0.00 0.00 0.01 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 61 62 63 A A A Frequencies -- 3196.8619 3224.5171 3230.6137 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6848 IR Inten -- 59.2483 46.3350 82.8215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 6 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 8 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.52 9 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 10 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.24 -0.42 0.52 11 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 12 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 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 1 -0.01 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 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 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 -- 1479.196692048.862032672.05887 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 486507.6 (Joules/Mol) 116.27810 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.48 178.18 200.27 240.97 315.00 (Kelvin) 337.71 370.93 517.14 562.02 642.58 720.53 798.40 837.26 865.44 970.08 1004.40 1056.84 1110.10 1154.38 1179.46 1262.64 1283.31 1397.17 1405.34 1416.98 1434.25 1523.87 1530.65 1538.05 1576.87 1582.06 1585.31 1669.87 1679.77 1701.17 1724.68 1731.00 1738.44 1788.05 1876.15 1922.05 2002.12 2016.49 2027.83 2036.14 2075.29 2116.12 2221.70 2396.64 2434.24 3019.48 3130.82 4288.63 4321.25 4419.84 4421.62 4554.01 4555.69 4584.89 4599.57 4639.36 4648.13 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.242 98.308 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 26.399 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.843 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 0.165226D-68 -68.781921 -158.376226 Total V=0 0.282109D+17 16.450418 37.878486 Vib (Bot) 0.173670D-82 -82.760275 -190.562576 Vib (Bot) 1 0.339618D+01 0.530991 1.222652 Vib (Bot) 2 0.164864D+01 0.217126 0.499952 Vib (Bot) 3 0.146108D+01 0.164675 0.379178 Vib (Bot) 4 0.120423D+01 0.080711 0.185843 Vib (Bot) 5 0.903890D+00 -0.043884 -0.101048 Vib (Bot) 6 0.837362D+00 -0.077087 -0.177499 Vib (Bot) 7 0.754198D+00 -0.122514 -0.282100 Vib (Bot) 8 0.510146D+00 -0.292306 -0.673059 Vib (Bot) 9 0.459392D+00 -0.337817 -0.777852 Vib (Bot) 10 0.385025D+00 -0.414511 -0.954446 Vib (Bot) 11 0.327953D+00 -0.484188 -1.114884 Vib (Bot) 12 0.281467D+00 -0.550572 -1.267739 Vib (Bot) 13 0.261354D+00 -0.582772 -1.341881 Vib (Bot) 14 0.247855D+00 -0.605802 -1.394911 Vib (V=0) 0.296526D+03 2.472063 5.692136 Vib (V=0) 1 0.393279D+01 0.594701 1.369350 Vib (V=0) 2 0.222279D+01 0.346899 0.798765 Vib (V=0) 3 0.204427D+01 0.310538 0.715040 Vib (V=0) 4 0.180391D+01 0.256214 0.589956 Vib (V=0) 5 0.153297D+01 0.185532 0.427204 Vib (V=0) 6 0.147528D+01 0.168875 0.388849 Vib (V=0) 7 0.140488D+01 0.147640 0.339955 Vib (V=0) 8 0.121432D+01 0.084332 0.194182 Vib (V=0) 9 0.117900D+01 0.071514 0.164666 Vib (V=0) 10 0.113107D+01 0.053488 0.123161 Vib (V=0) 11 0.109796D+01 0.040586 0.093452 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 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 6.008039 13.834020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025403 -0.000009726 -0.000030756 2 6 -0.000011445 0.000044403 0.000017090 3 6 -0.000006988 -0.000003334 0.000014853 4 6 0.000017701 -0.000012423 0.000005746 5 1 0.000003077 0.000000093 -0.000001925 6 1 -0.000003554 0.000002775 -0.000003260 7 6 -0.000015281 -0.000012622 -0.000007501 8 1 0.000002682 0.000000214 0.000004047 9 6 -0.000008844 0.000014267 -0.000013524 10 1 0.000000408 -0.000002817 -0.000003427 11 1 0.000003836 -0.000001377 0.000004129 12 1 -0.000005316 -0.000001462 0.000009149 13 6 -0.000004381 -0.000002878 -0.000002124 14 1 0.000000384 0.000000104 0.000001137 15 6 -0.000001983 -0.000010017 -0.000001839 16 1 0.000000558 -0.000001338 0.000000032 17 6 0.000005351 0.000003287 0.000001222 18 6 0.000001638 -0.000003170 0.000005460 19 8 -0.000000903 0.000000138 -0.000001925 20 8 -0.000000738 0.000000033 -0.000001217 21 8 -0.000001890 -0.000000555 0.000002778 22 1 0.000004893 -0.000004550 -0.000000993 23 1 -0.000004608 0.000000953 0.000002848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044403 RMS 0.000009579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046578 RMS 0.000006950 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 --- -0.15538 0.00282 0.00714 0.00885 0.01057 Eigenvalues --- 0.01244 0.01386 0.01479 0.02041 0.02165 Eigenvalues --- 0.02570 0.02799 0.03634 0.03718 0.04009 Eigenvalues --- 0.04055 0.04283 0.04744 0.04858 0.05190 Eigenvalues --- 0.06275 0.06819 0.07884 0.08329 0.08738 Eigenvalues --- 0.09139 0.10102 0.10419 0.10719 0.11156 Eigenvalues --- 0.11218 0.12640 0.14674 0.16832 0.18275 Eigenvalues --- 0.19068 0.19997 0.21450 0.29774 0.31375 Eigenvalues --- 0.31567 0.32251 0.32531 0.33655 0.33718 Eigenvalues --- 0.35291 0.35532 0.35860 0.36062 0.36961 Eigenvalues --- 0.37697 0.39146 0.40968 0.42065 0.42754 Eigenvalues --- 0.46076 0.49119 0.58783 0.62419 0.70203 Eigenvalues --- 0.78006 1.17551 1.18697 Eigenvectors required to have negative eigenvalues: R4 R12 R7 R2 R1 1 -0.60132 0.24019 0.21662 -0.19963 0.17514 D31 D34 D23 D43 D1 1 -0.16648 0.16011 -0.15711 -0.15609 0.15279 Angle between quadratic step and forces= 80.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013247 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 2.63490 0.00005 0.00000 0.00009 0.00009 2.63499 R2 2.63951 0.00002 0.00000 -0.00001 -0.00001 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10142 0.00002 0.00000 0.00003 0.00003 4.10145 R5 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R6 2.81521 0.00001 0.00000 0.00004 0.00004 2.81524 R7 2.63494 0.00001 0.00000 0.00005 0.00005 2.63499 R8 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R12 2.66471 -0.00001 0.00000 0.00002 0.00002 2.66472 R13 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R14 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R15 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R16 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R17 2.87633 0.00000 0.00000 -0.00001 -0.00001 2.87632 R18 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R19 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R20 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 A1 2.06152 -0.00001 0.00000 0.00000 0.00000 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A4 1.61855 0.00001 0.00000 -0.00002 -0.00002 1.61852 A5 2.10271 0.00001 0.00000 0.00010 0.00010 2.10281 A6 2.08908 -0.00001 0.00000 -0.00002 -0.00002 2.08907 A7 1.70257 -0.00001 0.00000 0.00007 0.00007 1.70263 A8 1.74191 0.00000 0.00000 -0.00008 -0.00008 1.74184 A9 2.02216 0.00000 0.00000 -0.00007 -0.00007 2.02209 A10 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A11 2.08911 0.00000 0.00000 -0.00004 -0.00004 2.08907 A12 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A14 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A15 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A16 1.56424 0.00000 0.00000 -0.00001 -0.00001 1.56423 A17 1.87516 0.00002 0.00000 0.00000 0.00000 1.87516 A18 1.73819 -0.00001 0.00000 -0.00003 -0.00003 1.73816 A19 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A20 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A21 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A22 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A23 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A24 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A25 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A26 1.98128 0.00000 0.00000 -0.00002 -0.00002 1.98125 A27 1.87305 -0.00001 0.00000 -0.00005 -0.00005 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A30 1.98121 0.00001 0.00000 0.00005 0.00005 1.98125 A31 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A32 1.87296 0.00000 0.00000 0.00003 0.00003 1.87300 A33 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92031 A34 1.90512 -0.00001 0.00000 0.00002 0.00002 1.90514 A35 1.85509 0.00000 0.00000 -0.00006 -0.00006 1.85503 A36 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A37 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A38 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A39 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A40 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A41 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A42 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A43 3.85432 0.00000 0.00000 -0.00007 -0.00007 3.85425 A44 2.10659 0.00000 0.00000 0.00000 0.00000 2.10659 D1 -1.19643 -0.00001 0.00000 0.00001 0.00001 -1.19642 D2 -2.94898 -0.00001 0.00000 -0.00007 -0.00007 -2.94904 D3 0.59977 -0.00001 0.00000 -0.00009 -0.00009 0.59968 D4 1.77596 -0.00001 0.00000 0.00009 0.00009 1.77605 D5 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D6 -2.71102 0.00000 0.00000 -0.00002 -0.00002 -2.71104 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 2.97320 0.00000 0.00000 -0.00008 -0.00008 2.97312 D9 -2.97309 -0.00001 0.00000 -0.00003 -0.00003 -2.97312 D10 0.00015 -0.00001 0.00000 -0.00015 -0.00015 0.00000 D11 -1.19552 -0.00001 0.00000 0.00005 0.00005 -1.19547 D12 1.03611 -0.00001 0.00000 0.00004 0.00004 1.03615 D13 2.97906 -0.00001 0.00000 0.00005 0.00005 2.97911 D14 0.92042 0.00000 0.00000 0.00015 0.00015 0.92058 D15 -3.13114 0.00000 0.00000 0.00015 0.00015 -3.13099 D16 -1.18819 0.00000 0.00000 0.00015 0.00015 -1.18804 D17 2.97987 0.00000 0.00000 0.00008 0.00008 2.97995 D18 -1.07170 0.00000 0.00000 0.00008 0.00008 -1.07162 D19 0.87125 0.00000 0.00000 0.00008 0.00008 0.87134 D20 -0.57405 0.00000 0.00000 0.00021 0.00021 -0.57385 D21 -2.73752 0.00000 0.00000 0.00022 0.00022 -2.73730 D22 1.53247 0.00000 0.00000 0.00028 0.00028 1.53274 D23 1.15167 0.00001 0.00000 0.00013 0.00013 1.15180 D24 -1.01179 0.00001 0.00000 0.00014 0.00014 -1.01165 D25 -3.02499 0.00001 0.00000 0.00020 0.00020 -3.02479 D26 2.95654 0.00000 0.00000 0.00014 0.00014 2.95669 D27 0.79308 0.00000 0.00000 0.00016 0.00016 0.79324 D28 -1.22012 0.00000 0.00000 0.00022 0.00022 -1.21990 D29 2.94894 0.00000 0.00000 0.00011 0.00011 2.94904 D30 -0.02365 0.00000 0.00000 0.00023 0.00023 -0.02342 D31 -0.59953 0.00000 0.00000 -0.00015 -0.00015 -0.59968 D32 2.71107 0.00000 0.00000 -0.00003 -0.00003 2.71104 D33 2.73703 0.00000 0.00000 0.00027 0.00027 2.73730 D34 0.57358 0.00000 0.00000 0.00027 0.00027 0.57385 D35 -1.53301 0.00000 0.00000 0.00027 0.00027 -1.53274 D36 -0.79326 0.00000 0.00000 0.00002 0.00002 -0.79324 D37 -2.95671 0.00000 0.00000 0.00002 0.00002 -2.95669 D38 1.21988 0.00000 0.00000 0.00002 0.00002 1.21991 D39 -1.79197 0.00000 0.00000 -0.00019 -0.00019 -1.79216 D40 1.85316 -0.00001 0.00000 -0.00010 -0.00010 1.85306 D41 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D42 -2.63785 0.00000 0.00000 -0.00012 -0.00012 -2.63797 D43 2.63814 0.00000 0.00000 -0.00016 -0.00016 2.63797 D44 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D45 1.20513 -0.00001 0.00000 0.00014 0.00014 1.20527 D46 -1.93935 -0.00001 0.00000 0.00011 0.00011 -1.93924 D47 -0.45726 0.00000 0.00000 0.00017 0.00017 -0.45709 D48 2.68145 0.00000 0.00000 0.00014 0.00014 2.68159 D49 -3.12888 0.00001 0.00000 0.00014 0.00014 -3.12875 D50 0.00982 0.00000 0.00000 0.00010 0.00010 0.00992 D51 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D52 -0.00995 0.00000 0.00000 0.00003 0.00003 -0.00992 D53 0.45701 0.00000 0.00000 0.00008 0.00008 0.45709 D54 -2.68169 0.00000 0.00000 0.00010 0.00010 -2.68159 D55 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D56 2.16582 0.00000 0.00000 -0.00028 -0.00028 2.16554 D57 -2.08802 0.00000 0.00000 -0.00036 -0.00036 -2.08838 D58 -2.16525 0.00000 0.00000 -0.00029 -0.00029 -2.16554 D59 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D60 2.02964 0.00000 0.00000 -0.00037 -0.00037 2.02927 D61 -0.01605 0.00000 0.00000 -0.00008 -0.00008 -0.01613 D62 3.12327 0.00000 0.00000 -0.00011 -0.00011 3.12316 D63 0.01609 0.00000 0.00000 0.00004 0.00004 0.01613 D64 -3.12321 0.00000 0.00000 0.00006 0.00006 -3.12316 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000604 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-8.531061D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,13) 1.4898 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0926 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4101 -DE/DX = 0.0 ! ! R13 R(7,17) 1.4882 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0926 -DE/DX = 0.0 ! ! R15 R(9,18) 1.4882 -DE/DX = 0.0 ! ! R16 R(13,14) 1.124 -DE/DX = 0.0 ! ! R17 R(13,15) 1.5221 -DE/DX = 0.0 ! ! R18 R(13,22) 1.1262 -DE/DX = 0.0 ! ! R19 R(15,16) 1.124 -DE/DX = 0.0 ! ! R20 R(15,23) 1.1262 -DE/DX = 0.0 ! ! R21 R(17,19) 1.2205 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(18,20) 1.2205 -DE/DX = 0.0 ! ! R24 R(18,21) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7676 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3943 -DE/DX = 0.0 ! ! A4 A(1,2,7) 92.7358 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4766 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.6957 -DE/DX = 0.0 ! ! A7 A(7,2,12) 97.55 -DE/DX = 0.0 ! ! A8 A(7,2,15) 99.8043 -DE/DX = 0.0 ! ! A9 A(12,2,15) 115.8612 -DE/DX = 0.0 ! ! A10 A(4,3,11) 120.4838 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6973 -DE/DX = 0.0 ! ! A12 A(11,3,13) 115.8583 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.3962 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.7678 -DE/DX = 0.0 ! ! A16 A(2,7,8) 89.6243 -DE/DX = 0.0 ! ! A17 A(2,7,9) 107.4388 -DE/DX = 0.0 ! ! A18 A(2,7,17) 99.5908 -DE/DX = 0.0 ! ! A19 A(8,7,9) 125.9807 -DE/DX = 0.0 ! ! A20 A(8,7,17) 120.4099 -DE/DX = 0.0 ! ! A21 A(9,7,17) 106.9855 -DE/DX = 0.0 ! ! A22 A(7,9,10) 125.9811 -DE/DX = 0.0 ! ! A23 A(7,9,18) 106.9872 -DE/DX = 0.0 ! ! A24 A(10,9,18) 120.4112 -DE/DX = 0.0 ! ! A25 A(3,13,14) 110.2446 -DE/DX = 0.0 ! ! A26 A(3,13,15) 113.5189 -DE/DX = 0.0 ! ! A27 A(3,13,22) 107.3176 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.0255 -DE/DX = 0.0 ! ! A29 A(14,13,22) 106.2848 -DE/DX = 0.0 ! ! A30 A(2,15,13) 113.5148 -DE/DX = 0.0 ! ! A31 A(2,15,16) 110.2471 -DE/DX = 0.0 ! ! A32 A(2,15,23) 107.313 -DE/DX = 0.0 ! ! A33 A(13,15,16) 110.027 -DE/DX = 0.0 ! ! A34 A(13,15,23) 109.1555 -DE/DX = 0.0 ! ! A35 A(16,15,23) 106.2887 -DE/DX = 0.0 ! ! A36 A(7,17,19) 134.8496 -DE/DX = 0.0 ! ! A37 A(7,17,21) 109.0508 -DE/DX = 0.0 ! ! A38 A(19,17,21) 116.0994 -DE/DX = 0.0 ! ! A39 A(9,18,20) 134.85 -DE/DX = 0.0 ! ! A40 A(9,18,21) 109.0506 -DE/DX = 0.0 ! ! A41 A(20,18,21) 116.0992 -DE/DX = 0.0 ! ! A42 A(17,21,18) 107.9173 -DE/DX = 0.0 ! ! A43 L(15,13,22,3,-1) 220.8365 -DE/DX = 0.0 ! ! A44 L(15,13,22,3,-2) 120.6989 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -68.5506 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -168.964 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 34.3643 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 101.755 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3416 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -155.3301 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0025 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3517 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3457 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0085 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.498 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 59.3646 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 170.6874 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 52.7363 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.4011 -DE/DX = 0.0 ! ! D16 D(12,2,7,17) -68.0783 -DE/DX = 0.0 ! ! D17 D(15,2,7,8) 170.7337 -DE/DX = 0.0 ! ! D18 D(15,2,7,9) -61.4037 -DE/DX = 0.0 ! ! D19 D(15,2,7,17) 49.9192 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -32.8909 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) -156.8481 -DE/DX = 0.0 ! ! D22 D(1,2,15,23) 87.8039 -DE/DX = 0.0 ! ! D23 D(7,2,15,13) 65.986 -DE/DX = 0.0 ! ! D24 D(7,2,15,16) -57.9712 -DE/DX = 0.0 ! ! D25 D(7,2,15,23) -173.3193 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) 169.3975 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) 45.4403 -DE/DX = 0.0 ! ! D28 D(12,2,15,23) -69.9077 -DE/DX = 0.0 ! ! D29 D(11,3,4,1) 168.9617 -DE/DX = 0.0 ! ! D30 D(11,3,4,6) -1.3551 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -34.3504 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 155.3328 -DE/DX = 0.0 ! ! D33 D(4,3,13,14) 156.8201 -DE/DX = 0.0 ! ! D34 D(4,3,13,15) 32.8637 -DE/DX = 0.0 ! ! D35 D(4,3,13,22) -87.8352 -DE/DX = 0.0 ! ! D36 D(11,3,13,14) -45.4506 -DE/DX = 0.0 ! ! D37 D(11,3,13,15) -169.407 -DE/DX = 0.0 ! ! D38 D(11,3,13,22) 69.8941 -DE/DX = 0.0 ! ! D39 D(2,7,9,10) -102.6721 -DE/DX = 0.0 ! ! D40 D(2,7,9,18) 106.1782 -DE/DX = 0.0 ! ! D41 D(8,7,9,10) 0.0118 -DE/DX = 0.0 ! ! D42 D(8,7,9,18) -151.1379 -DE/DX = 0.0 ! ! D43 D(17,7,9,10) 151.154 -DE/DX = 0.0 ! ! D44 D(17,7,9,18) 0.0043 -DE/DX = 0.0 ! ! D45 D(2,7,17,19) 69.0488 -DE/DX = 0.0 ! ! D46 D(2,7,17,21) -111.1166 -DE/DX = 0.0 ! ! D47 D(8,7,17,19) -26.1991 -DE/DX = 0.0 ! ! D48 D(8,7,17,21) 153.6356 -DE/DX = 0.0 ! ! D49 D(9,7,17,19) -179.2719 -DE/DX = 0.0 ! ! D50 D(9,7,17,21) 0.5628 -DE/DX = 0.0 ! ! D51 D(7,9,18,20) 179.264 -DE/DX = 0.0 ! ! D52 D(7,9,18,21) -0.5701 -DE/DX = 0.0 ! ! D53 D(10,9,18,20) 26.1846 -DE/DX = 0.0 ! ! D54 D(10,9,18,21) -153.6495 -DE/DX = 0.0 ! ! D55 D(3,13,15,2) 0.0157 -DE/DX = 0.0 ! ! D56 D(3,13,15,16) 124.0924 -DE/DX = 0.0 ! ! D57 D(3,13,15,23) -119.6349 -DE/DX = 0.0 ! ! D58 D(14,13,15,2) -124.0597 -DE/DX = 0.0 ! ! D59 D(14,13,15,16) 0.017 -DE/DX = 0.0 ! ! D60 D(14,13,15,23) 116.2897 -DE/DX = 0.0 ! ! D61 D(7,17,21,18) -0.9194 -DE/DX = 0.0 ! ! D62 D(19,17,21,18) 178.9501 -DE/DX = 0.0 ! ! D63 D(9,18,21,17) 0.9221 -DE/DX = 0.0 ! ! D64 D(20,18,21,17) -178.9469 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RAM1|ZDO|C10H10O3|YLC11|20-Mar-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,2.309403907,0.9408970903,-0.4712992143|C,1.29 63708835,1.4271948829,0.3541890455|C,1.5357175415,-1.2584113052,0.0720 8288|C,2.4327139875,-0.4427999531,-0.6166774549|H,2.8871055686,1.62136 41203,-1.1132461357|H,3.1087327476,-0.8645239004,-1.3743206853|C,-0.26 59865951,0.7740667135,-1.0033847839|H,0.0573785102,1.526835085,-1.7262 317069|C,-0.141492696,-0.6228336134,-1.1502125383|H,0.2953745961,-1.14 1851213,-2.0066468829|H,1.4763255521,-2.3364482643,-0.1498557957|H,1.0 453948997,2.5004896547,0.3581981539|C,1.042262668,-0.8433618101,1.4150 856146|H,0.0608665897,-1.3429101664,1.6403266455|C,0.9080748922,0.6644 93712,1.5735539493|H,-0.1410953051,0.9275651779,1.8792433429|C,-1.4574 437046,1.016540524,-0.1452590419|C,-1.2562165099,-1.2417426279,-0.3827 340524|O,-2.0212403451,2.0103355846,0.2839370831|O,-1.6295701529,-2.38 56621488,-0.1783795882|O,-2.021054385,-0.2227132182,0.2203154977|H,1.7 760098527,-1.2310626793,2.1763578573|H,1.5769926873,1.0089796749,2.411 4872006||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=7.047e- 010|RMSF=9.579e-006|ZeroPoint=0.185301|Thermal=0.195302|Dipole=2.08535 79,0.2506758,-0.6163742|DipoleDeriv=0.0890354,-0.0659939,0.0640098,-0. 4068324,-0.18432,-0.2419315,-0.2793487,-0.1902077,-0.3758698,-0.514434 5,-0.1127123,-0.266655,0.0160428,-0.0533234,-0.010587,0.1147776,0.1613 198,0.2090073,-0.5187689,0.0791225,-0.2398405,-0.1287889,-0.0045791,-0 .0798352,0.1308676,-0.1847246,0.1649314,-0.0061204,0.0960288,0.0344679 ,0.4993506,-0.1827088,0.2808655,-0.2167442,0.1762103,-0.2825126,0.1781 92,0.0664336,0.01468,0.0801759,0.111277,-0.0397418,0.003334,-0.0361156 ,0.1324856,0.201448,-0.0499609,-0.0041635,-0.0611364,0.0738332,0.03052 37,-0.017287,0.024707,0.1466822,-0.1995044,0.244986,0.155189,0.6146175 ,-0.1746667,0.2919748,0.4150799,0.0104858,-0.0335854,-0.0078882,0.0054 674,-0.0500592,-0.0103617,0.1544419,-0.0997824,0.0051906,-0.0954393,0. 1367727,-0.0397991,-0.2591766,0.153678,-0.6692119,-0.2747433,-0.297864 8,0.2785311,0.0179048,-0.0938112,-0.0051178,-0.0179126,-0.06932,-0.013 9052,0.1123921,0.084356,-0.0120854,0.0900458,0.1760927,0.0672134,0.014 4039,0.0210716,-0.0439278,0.1943238,-0.0069048,0.009538,0.027785,0.033 5877,0.0666487,-0.0407533,0.0107684,0.0180555,0.1915866,0.043507,0.017 7644,0.0084148,0.036879,-0.0168389,0.0164511,0.0023916,-0.0279152,-0.0 97238,0.0308198,0.0311529,0.0671392,-0.0754387,0.0670124,0.0191891,-0. 0090608,0.0196748,0.0504088,-0.0221106,-0.0165424,-0.0270009,0.0538947 ,-0.0203211,-0.0054173,0.0057436,0.0314816,-0.0736964,-0.0301012,0.048 916,-0.0600303,-0.0954117,0.0725698,-0.0116872,-0.0158992,-0.0105374,0 .0357134,0.0164763,-0.024051,0.0200048,0.063072,1.2087808,-0.1468507,- 0.0998799,-0.3730836,1.8583439,0.0524992,-0.6846505,0.1747823,0.397696 8,1.1256044,0.0346999,-0.0974373,0.3743953,1.9373578,0.2483228,-0.5925 277,0.0297796,0.4021355,-0.6909517,0.3582209,0.1117469,0.4053341,-1.08 12363,-0.0746914,0.3038686,-0.2695281,-0.3822113,-0.5649462,-0.2768451 ,0.0441091,-0.3590128,-1.251525,-0.083209,0.1852973,0.1413421,-0.33800 03,-0.6026627,0.0592336,0.1781175,0.0515187,-1.4628178,-0.0981704,0.25 21757,-0.0915804,-0.3932782,0.0578824,-0.0196654,0.0302057,-0.0142224, 0.0627555,-0.0385336,0.0224651,-0.0000835,0.0538055,0.05302,0.0127393, 0.0262209,0.0082892,0.0583672,0.0441267,0.0243668,0.0047973,0.0630203| Polar=113.2536717,-0.2263609,122.1932643,-5.857008,4.9833574,70.358122 3|HyperPolar=-579.4490026,-26.8453627,52.829858,14.5929901,-328.847632 9,-10.0498593,-0.8419132,-128.3259099,1.9345867,-127.780773|PG=C01 [X( C10H10O3)]|NImag=1||0.48584196,0.00410887,0.76212816,-0.29783760,-0.02 062181,0.43901215,-0.21812331,0.00345089,0.13516113,0.32998119,0.11841 258,-0.12600517,-0.08991866,-0.16510919,0.65502006,0.20010009,-0.08260 629,-0.21952703,-0.30696312,-0.01451753,0.55053776,0.05300507,-0.11760 237,-0.04173014,-0.09544977,-0.00221241,-0.00604012,0.27197508,-0.0225 4594,-0.08551011,0.01669080,-0.01183649,-0.00967774,0.00133635,0.15795 166,0.71262200,0.00473849,0.01533933,0.00544820,-0.00664831,-0.0031277 6,-0.00600294,-0.27290300,-0.00940610,0.55087862,-0.08789530,0.0769404 9,0.02423854,0.02405453,0.03933402,0.01545348,-0.18878983,-0.16320815, 0.15156735,0.48478530,-0.02901638,-0.37839180,0.01668936,0.14189341,-0 .04611341,-0.02777483,-0.03721875,-0.19964889,0.12192751,0.01043754,0. 75183284,0.02120359,-0.07414037,-0.09087906,-0.00945350,-0.03549133,-0 .00499896,0.11147881,0.11988442,-0.17517749,-0.30199812,0.03280509,0.4 5030030,-0.11953129,-0.08524423,0.08401954,-0.01149046,-0.01079097,0.0 2416135,0.00523931,0.00125671,0.00296286,0.00393860,-0.00694051,0.0009 7564,0.12601156,-0.08903324,-0.14267714,0.10079207,0.00346515,0.007326 67,-0.00374751,0.00124917,-0.00324930,-0.00070933,-0.01593027,-0.03318 309,0.01759959,0.09968281,0.17245792,0.08068731,0.10470578,-0.13121302 ,0.02402557,0.00834547,-0.01472550,0.00534272,-0.00010886,0.00263263,0 .00120146,-0.00017476,0.00455206,-0.11002514,-0.11222265,0.14187047,-0 .00104047,0.01151180,0.00665899,0.00555708,-0.00027004,0.00274239,-0.0 1129422,0.00233760,0.02406612,-0.14663844,0.05973764,0.11543999,-0.000 51776,0.00000774,-0.00100782,0.15709389,0.02059003,-0.02320973,-0.0233 8054,-0.00076437,-0.00362338,-0.00007634,-0.01180427,0.00622177,0.0126 4372,0.06405709,-0.07728392,-0.07399371,0.00019021,-0.00042787,-0.0001 4029,-0.07130519,0.09954727,0.00562231,-0.00568134,-0.00044105,0.00513 998,-0.00025106,0.00268854,0.02311340,0.00045433,-0.01381967,0.1136949 1,-0.07835817,-0.16949727,-0.00099967,-0.00001881,-0.00053942,-0.14608 212,0.08317393,0.18369553,-0.04877110,0.04420612,0.02201308,0.06294666 ,0.00649164,0.01436273,0.03386494,0.00880847,0.00363440,-0.02201372,-0 .03962102,0.00812482,-0.00197363,-0.00026288,-0.00132160,-0.00070488,- 0.00003001,-0.00174155,0.37252326,-0.04811703,0.06782878,0.03858445,0. 09946664,-0.00625384,0.01672325,0.09610730,0.00253506,0.01734474,-0.02 694389,-0.07932240,0.02143361,-0.00291494,-0.00052674,-0.00273360,-0.0 0273195,0.00051829,-0.00208475,-0.02540248,0.73662465,-0.04133636,0.04 914417,0.02872566,0.07276680,0.00491755,0.00051181,0.05733649,0.009594 74,0.00873329,-0.01806472,-0.05511710,0.01449217,-0.00202921,-0.000226 11,-0.00207685,-0.00204173,0.00040724,-0.00147024,-0.26556004,-0.16050 016,0.37257126,0.00258651,-0.00627127,-0.00600850,-0.01432726,0.000330 00,-0.01014014,-0.00894218,-0.00039057,-0.00160740,0.00287873,0.007670 36,-0.00178742,0.00030534,0.00005200,0.00023655,0.00022232,-0.00003213 ,0.00013690,-0.04866839,-0.04456930,0.06587248,0.06838657,0.00185728,- 0.00171135,-0.00093059,-0.00183695,0.00111114,0.00067392,-0.00310403,- 0.00073349,-0.00042392,0.00053938,0.00236793,-0.00068946,0.00007885,0. 00009559,0.00004086,0.00016549,-0.00005777,0.00001105,-0.05749569,-0.1 7089608,0.13348068,0.06543523,0.19952372,0.00284964,-0.00639329,-0.004 69493,-0.01741448,0.00047558,-0.01295488,-0.00732105,-0.00058121,-0.00 123158,0.00291549,0.00711308,-0.00167937,0.00022808,-0.00002622,0.0003 0509,0.00014412,-0.00003486,0.00030168,0.07153991,0.14650871,-0.154036 28,-0.07122162,-0.14897141,0.17993723,-0.03550236,0.04472639,0.0223699 5,0.05214723,-0.00138748,0.00565116,0.08067069,0.00540939,0.01706262,- 0.04590941,-0.07015023,0.01565946,-0.00121722,0.00015673,-0.00209734,- 0.00254544,0.00028069,-0.00174975,-0.08210337,-0.02319439,-0.02933514, 0.01048950,-0.00620534,0.00287158,0.36436276,0.03914053,-0.06870122,-0 .03790980,-0.09773958,-0.01076233,-0.01869862,-0.09736239,-0.02053608, -0.01648724,0.03303202,0.08137061,-0.02355866,0.00281719,0.00066523,0. 00213795,0.00297455,-0.00056811,0.00271512,0.07846534,-0.36421114,0.02 735288,-0.00977720,-0.03194117,-0.00798087,0.02367103,0.67397216,-0.01 883956,0.03262849,0.01735576,0.03798919,-0.00327520,0.00374193,0.05204 296,0.00363335,-0.00296225,-0.02443774,-0.04332897,0.01232862,-0.00139 292,-0.00031879,-0.00110469,-0.00144546,0.00017207,-0.00146136,-0.0083 6449,-0.08811834,-0.09678841,0.00168358,0.01820327,0.00719996,-0.29078 930,0.17356035,0.44346772,0.00431522,-0.00687668,-0.00348303,-0.009453 39,-0.00080774,-0.00170911,-0.01460374,-0.00100248,-0.01026069,0.00160 915,0.00812447,-0.00461789,0.00024175,0.00005527,0.00015249,0.00032961 ,-0.00005976,0.00023207,0.00655259,0.01538283,0.00820435,-0.00116788,- 0.00036787,-0.00115446,-0.06666962,0.04093277,0.09716151,0.09147603,-0 .00101516,0.00206347,0.00116686,0.00302786,-0.00029475,0.00027041,0.00 261968,0.00151632,0.00052541,-0.00155183,-0.00230332,0.00037454,-0.000 13874,-0.00007125,-0.00006242,-0.00008313,0.00007501,-0.00004485,0.012 13069,-0.02441872,-0.02450642,0.00035604,0.00017936,0.00033703,0.05216 710,-0.09860395,-0.10886185,-0.06029537,0.11860662,0.00387909,-0.00556 044,-0.00281219,-0.00667824,-0.00052442,-0.00115793,-0.01685327,-0.000 51068,-0.01307865,0.00127684,0.00715208,-0.00312912,0.00011069,-0.0000 1957,0.00029581,0.00020673,0.00001925,0.00030103,0.00403383,0.00141015 ,0.00361552,-0.00101088,-0.00042348,-0.00033198,0.10756428,-0.12045708 ,-0.20834300,-0.10937964,0.12205790,0.23777806,-0.00008625,-0.00019876 ,0.00575843,0.00123213,0.00072999,0.00075364,-0.03391640,-0.01221159,0 .00062548,-0.00161438,-0.02606253,0.00066813,0.00001066,-0.00066105,-0 .00031472,-0.00111134,-0.00012241,-0.00092297,-0.00108437,-0.00230765, -0.00226629,0.00021535,0.00017289,0.00015754,-0.00624157,0.00845097,-0 .00290253,0.00006754,0.00035915,-0.00010101,0.03768525,-0.00139868,-0. 00146899,-0.00051677,-0.00151457,-0.00001287,-0.00066584,-0.01818062,- 0.29929760,-0.05433626,-0.00891902,-0.02476652,0.00162988,0.00012271,- 0.00021290,0.00006900,-0.00001650,0.00005679,0.00051708,0.00069898,0.0 0155826,0.00125801,-0.00017127,-0.00010441,-0.00006227,0.00427114,-0.0 0545396,0.00236115,0.00001831,-0.00009517,0.00039974,0.02109942,0.3427 3079,0.00268742,0.00127098,0.00197964,0.00034909,0.00067311,0.00006226 ,-0.00031944,-0.05437168,-0.04594615,0.00325416,0.01351129,0.00381712, -0.00022867,0.00020529,-0.00014378,-0.00056514,0.00051011,-0.00058417, -0.00044836,-0.00105299,-0.00127349,0.00011676,0.00011131,0.00008709,- 0.00407455,0.00499878,-0.00116780,-0.00036664,0.00057311,-0.00031420,- 0.00690092,0.06263530,0.05996363,-0.00822580,0.02788734,0.00706891,-0. 04759926,0.05851278,0.00328174,0.00107958,-0.00066360,0.00047993,-0.00 024830,-0.00079441,0.00557649,-0.00112355,0.00007474,-0.00081029,-0.00 009788,0.00072547,-0.00015229,-0.00412966,-0.00763138,-0.00405282,0.00 012217,-0.00031628,-0.00010515,-0.00132955,0.00219712,-0.00159179,0.00 021099,-0.00014609,0.00011431,-0.00035587,0.00025349,-0.00017416,0.054 43174,0.01036177,-0.01409402,-0.00545449,0.06454968,-0.29688066,-0.000 50378,0.00159023,0.00012221,0.00077241,0.00098124,-0.00116555,0.000856 32,-0.00010256,0.00027476,-0.00049098,-0.00006145,-0.00003852,-0.00010 078,-0.00334734,-0.00572650,-0.00374113,0.00006878,0.00004693,-0.00033 664,-0.00107742,0.00176647,-0.00098192,0.00019575,-0.00008690,0.000049 06,-0.00027163,0.00000510,-0.00020710,-0.07276323,0.33963961,0.0080987 5,-0.01701198,-0.00024955,0.00359852,-0.00052712,-0.03466566,0.0007881 5,-0.00057467,0.00008035,0.00317956,-0.00141889,0.00183797,-0.00048879 ,-0.00042377,-0.00079081,-0.00020714,-0.00023439,-0.00020970,-0.003856 89,-0.00646641,-0.00301095,-0.00026024,-0.00054750,-0.00051095,-0.0008 6557,0.00155592,-0.00123697,0.00017634,-0.00012258,0.00007402,-0.00026 582,0.00020292,-0.00016083,-0.01097924,-0.00257092,0.04630407,-0.00720 964,0.00793860,0.00370289,0.01193416,-0.00831508,-0.00061588,-0.076628 43,0.02458202,0.07097913,-0.01956280,-0.01428950,0.03616939,-0.0004080 9,0.00004909,-0.00046772,0.00132639,-0.00172022,0.00376566,-0.00252742 ,-0.00674236,-0.00528578,0.00065914,0.00022758,0.00053903,-0.00756922, 0.00727579,-0.00980761,0.00021945,-0.00001737,0.00034308,0.00434026,0. 00242324,0.00447827,0.00053669,-0.00045166,0.00136472,0.53260190,0.002 32616,-0.00345533,0.00005428,-0.00518523,-0.03942572,0.01940016,0.0183 2549,-0.08743613,-0.05795762,-0.00622841,0.01177838,0.01486994,-0.0000 5118,-0.00002081,-0.00025257,-0.00249358,-0.00123006,-0.00051348,0.000 40573,0.00066582,0.00093801,-0.00010499,-0.00007734,-0.00007439,0.0014 0902,0.00020794,0.00191654,0.00020175,-0.00015617,0.00004575,0.0082388 0,-0.01285454,-0.02822713,-0.00130496,-0.00032834,0.00040438,0.0018136 1,0.56349231,-0.00169986,0.00317610,0.00033651,0.00455677,0.03011423,0 .00165988,0.08207556,-0.06023473,-0.24480648,0.02482986,0.00098777,-0. 03412138,-0.00040469,-0.00007570,-0.00038758,0.00120948,0.00061127,0.0 0121700,-0.00275524,-0.00620924,-0.00480331,0.00066065,0.00022764,0.00 052834,-0.01200461,0.00853026,-0.01447138,0.00050102,-0.00002913,0.000 43715,0.00460337,-0.01210872,-0.01239765,0.00032528,0.00109676,-0.0030 2262,-0.04243731,0.01200898,0.56873877,-0.00006482,0.00009426,-0.00006 680,-0.00016954,0.00051758,-0.00009111,-0.01419980,-0.00366585,0.01511 157,-0.00022842,0.00035821,0.00060911,-0.00000432,-0.00000478,-0.00001 461,0.00002242,-0.00007816,0.00015481,-0.00004401,0.00005843,0.0000770 8,-0.00003431,0.00000935,0.00001239,-0.00000596,-0.00011930,-0.0004777 8,-0.00006517,0.00001403,-0.00002313,-0.00018913,0.00023920,0.00033639 ,0.00007621,0.00004678,-0.00009715,-0.22137245,-0.09174524,0.04128764, 0.26446217,0.00032551,-0.00042044,-0.00025249,-0.00007990,-0.00199087, -0.00049937,0.00225933,0.00548756,0.00185040,0.00025404,0.00076613,-0. 00160494,0.00007201,-0.00000141,0.00006984,0.00004389,0.00013926,-0.00 009485,0.00003108,0.00011017,0.00003470,0.00000069,-0.00002283,-0.0000 0894,-0.00021128,-0.00009833,0.00014279,0.00003014,0.00001872,0.000042 39,0.00040460,0.00002624,-0.00039742,-0.00016856,-0.00021605,0.0002620 8,-0.09088327,-0.08496232,0.01938533,0.10841890,0.10663869,0.00038143, -0.00066357,-0.00010469,-0.00057256,-0.00026342,-0.00025465,0.02866191 ,0.00775018,-0.01696542,0.00167981,-0.00076639,-0.00276306,0.00004736, 0.00000290,0.00004824,0.00014488,0.00044817,-0.00053845,0.00013725,0.0 0065895,0.00047108,-0.00008236,-0.00002108,-0.00007853,0.00110897,-0.0 0049384,-0.00008384,-0.00008746,0.00002314,-0.00011592,0.00022730,-0.0 0017683,-0.00024135,-0.00003158,-0.00000154,0.00005513,0.04027084,0.02 003180,-0.04582337,-0.05028826,-0.02244933,0.06326525,-0.02098740,0.00 031428,0.03887642,-0.06721935,-0.03125961,0.05113741,0.00826694,0.0153 1666,0.00594880,-0.00527818,-0.00892827,0.00195912,0.00061226,0.001232 40,0.00396810,-0.00041330,-0.00000931,-0.00051717,-0.00620138,-0.00640 433,-0.01103491,0.00025500,0.00001578,0.00035998,-0.00368318,0.0070149 7,-0.00369306,0.00067981,-0.00020306,0.00048342,0.00024185,0.00023775, 0.00143544,0.00567842,0.00125203,-0.00061604,-0.07154270,0.01475423,0. 00248201,0.00067328,-0.02448649,0.00005216,0.53274400,-0.00497992,0.01 327372,0.00191596,-0.02738040,-0.12999860,0.09445676,0.01098712,-0.024 14080,-0.02483943,-0.00238187,-0.00456974,-0.00038029,0.00249532,-0.00 049803,0.00077022,0.00007255,-0.00008158,0.00022810,-0.00033261,0.0007 4329,-0.00042751,-0.00022972,-0.00017763,-0.00010900,-0.00037056,0.000 64697,-0.00071252,0.00009178,-0.00006258,0.00004334,0.00127400,0.00011 632,0.00048404,-0.00475770,-0.02243611,0.02655285,0.01512582,-0.239275 66,-0.01706089,-0.00844614,-0.02822012,0.00044468,0.00084843,0.5699844 8,0.02386842,0.01344748,-0.03420465,0.06270570,0.09875856,-0.21169819, 0.01215121,-0.03453954,-0.00994635,-0.00153840,-0.00429404,-0.00048134 ,0.00186313,-0.00076980,0.00119806,-0.00040465,0.00006672,-0.00032114, -0.01077935,-0.00721224,-0.01637554,0.00045391,-0.00001163,0.00042277, -0.00397978,0.00663432,-0.00362560,0.00072168,-0.00022661,0.00049268,0 .00073088,-0.00036409,-0.00317226,0.00112406,0.01059921,-0.00415379,0. 00269348,-0.01897716,-0.06885268,0.00036249,0.00326255,0.00443208,-0.0 3974119,-0.01918368,0.56215357,-0.00005908,-0.00053607,0.00016208,-0.0 1300796,-0.00293563,0.01484165,-0.00016454,-0.00014723,-0.00021382,-0. 00000061,0.00001659,-0.00011089,0.00002648,0.00002236,0.00013277,0.000 00819,0.00000660,-0.00000007,-0.00005518,0.00022719,-0.00040684,-0.000 05684,-0.00002383,-0.00002185,-0.00001739,-0.00011105,0.00006987,-0.00 003364,-0.00001266,0.00000730,0.00004486,0.00000996,-0.00004867,-0.000 06328,-0.00030036,0.00020079,-0.00584807,0.01190194,0.00365270,0.00073 380,-0.00007622,-0.00004327,-0.24692900,0.05126939,0.05964976,0.294864 13,-0.00067012,-0.00007137,0.00226845,-0.01163494,0.00449781,0.0056240 3,0.00053216,-0.00206460,0.00008421,-0.00029473,-0.00065932,0.00012509 ,-0.00010516,0.00017197,0.00027257,-0.00008010,0.00000255,-0.00007948, 0.00000119,-0.00013176,-0.00023607,-0.00002599,0.00001997,-0.00001671, -0.00010736,0.00023561,-0.00006800,0.00001553,-0.00003068,0.00002079,0 .00021210,-0.00011876,-0.00031624,-0.00044387,-0.00023417,0.00046098,0 .02770985,-0.01968858,-0.00876089,0.00048654,-0.00148758,-0.00048375,0 .05062542,-0.05185773,-0.01394331,-0.06088959,0.06785100,0.00136111,0. 00163234,-0.00209574,0.02769813,0.00206903,-0.01716722,-0.00051225,-0. 00022178,-0.00018785,0.00020100,0.00060389,0.00007071,0.00019352,-0.00 026586,-0.00057497,0.00003205,-0.00000414,0.00003180,0.00102685,0.0006 6987,0.00000128,-0.00009035,-0.00000927,-0.00012546,0.00024225,-0.0006 7163,0.00031906,-0.00008419,0.00001637,-0.00007138,0.00001274,-0.00004 096,-0.00001088,0.00010025,0.00022167,-0.00010634,0.00616827,-0.005740 68,0.00242269,-0.00003134,0.00004842,0.00050561,0.05860389,-0.01477144 ,-0.05338432,-0.07187194,0.01524514,0.07164893,0.00049391,-0.00317904, -0.00112016,-0.01910319,-0.00345660,-0.00755595,0.00261577,0.00051551, 0.00033754,0.00150587,0.00118706,0.00033757,-0.00002637,-0.00020520,0. 00014682,-0.00048877,0.00017470,0.00052712,-0.18291104,0.02533624,0.09 656406,-0.01035281,-0.00319082,0.01109718,-0.02865392,0.04082863,0.024 52795,0.00166715,-0.00127496,0.00351869,-0.00017969,0.00046886,-0.0002 0970,0.00077125,-0.00094493,0.00050762,-0.00077400,0.00044721,-0.00016 087,0.00037324,0.00013808,-0.00006100,-0.00042039,0.00127827,-0.000103 65,-0.00005211,-0.00027009,-0.00354403,0.61149005,0.00082637,-0.004584 22,-0.00295752,-0.00460217,0.00089599,0.00211538,-0.00171341,-0.002011 75,0.00011802,0.00196643,0.00271056,-0.00067640,0.00027193,0.00024515, -0.00014397,0.00021508,-0.00019663,0.00014202,0.03402741,-0.05694943,- 0.01803335,-0.01213763,0.00573092,0.01100548,0.04146866,-0.04280039,-0 .03131984,-0.00177405,-0.00435537,0.00132712,0.00050167,-0.00004417,-0 .00001145,-0.00199185,0.00060841,-0.00008512,0.00055811,-0.00001893,0. 00031229,0.00083708,-0.00012416,0.00051364,0.00031380,-0.00020713,-0.0 0018117,-0.00064057,0.00182377,0.00002900,-0.34891881,1.07224541,0.006 34627,-0.00848083,-0.00641113,-0.00957356,0.00126860,0.00700044,-0.018 20162,-0.00198309,-0.00186042,0.00212346,0.01334493,-0.00433552,0.0004 8728,0.00009012,0.00043043,0.00098279,-0.00027168,-0.00010674,0.084242 23,0.00578342,-0.13645665,0.01959627,-0.00016853,-0.01361889,0.0385743 7,-0.04790328,-0.00624939,0.00217681,-0.00043305,0.00003017,0.00068000 ,-0.00055988,0.00034173,-0.00085786,0.00069442,-0.00039769,0.00155756, 0.00014917,0.00116428,-0.00024818,0.00009214,-0.00020895,-0.00079814,0 .00001401,0.00019834,-0.00311472,0.00037407,-0.00439188,-0.32308501,0. 27057837,0.41496174,0.00216935,-0.00151943,-0.00022372,0.00193847,0.00 015895,0.00032332,-0.02016631,0.00107341,-0.00648945,-0.00001139,0.004 42470,-0.00084318,-0.00038588,-0.00031390,0.00049505,0.00000475,0.0001 3074,0.00015756,-0.01402142,-0.03800993,0.01120896,0.00106368,0.001426 98,0.00405903,-0.16561362,-0.06316253,0.08118266,-0.01191567,-0.002630 31,0.01254859,0.00025600,0.00075188,0.00064173,-0.00000176,-0.00039877 ,-0.00029072,-0.00015698,-0.00121577,-0.00038601,-0.00027237,0.0006386 9,-0.00350759,-0.00055067,-0.00051729,-0.00018334,0.00052195,-0.000027 95,0.00001093,0.03545351,0.04539692,-0.02903327,0.49545781,-0.00290841 ,0.00427228,0.00259588,0.00620710,-0.00138763,-0.00007185,0.00262502,0 .00319122,-0.00428645,-0.00093390,-0.00657169,0.00269457,-0.00043992,- 0.00034772,-0.00008803,-0.00041052,0.00019999,0.00012696,-0.04123108,- 0.07268613,0.02196799,0.00222428,-0.00349874,-0.00146233,-0.06956402,- 0.08314943,0.04756878,0.00457654,0.00804122,-0.00436391,0.00204333,0.0 0119935,0.00047307,-0.00060449,-0.00032581,-0.00015584,-0.00013278,-0. 00046605,0.00002276,0.00090467,0.00197727,0.00066164,-0.00097773,-0.00 012029,-0.00058885,-0.00066507,-0.00014540,-0.00049022,-0.00488046,-0. 15274365,0.00038428,0.29326049,1.27848193,0.00378846,-0.01091269,-0.00 655891,-0.01743979,-0.00120650,-0.00180767,-0.00834431,-0.00378282,0.0 0577228,0.00455382,0.00936496,-0.00392154,0.00085327,0.00039832,-0.000 05875,0.00042779,-0.00005251,0.00044439,0.02170415,0.04074543,0.009005 97,0.00256221,0.00004462,-0.00022323,0.07168926,0.02180140,-0.12758028 ,0.02062121,0.00828730,-0.01436769,-0.00032067,-0.00051446,-0.00047260 ,0.00046351,0.00053936,0.00044538,-0.00082281,-0.00027386,0.00019165,- 0.00295668,0.00040552,-0.00433010,0.00142145,-0.00012901,0.00104226,-0 .00038744,-0.00012101,-0.00033695,-0.03054265,-0.04200932,0.01592909,- 0.21638534,-0.14733011,0.32476755,0.00016527,-0.00021187,-0.00037064,0 .00005204,0.00082002,0.00125495,-0.00111449,-0.00022567,0.00033483,0.0 0000300,0.00070845,-0.00047315,0.00016642,0.00011518,-0.00003369,0.000 22890,-0.00007544,-0.00006830,-0.02087369,0.03387322,0.02614346,-0.000 72382,0.00097717,0.00000374,-0.00241375,-0.00136197,0.00367804,-0.0001 7024,0.00092646,-0.00083424,0.00002926,-0.00018459,-0.00003246,0.00040 280,0.00027897,-0.00003550,0.00003582,0.00007131,-0.00005092,-0.000054 80,-0.00004482,0.00008521,-0.00089918,0.00015165,-0.00038107,-0.000762 76,0.00017066,-0.00037703,-0.27080161,0.35887473,0.16454771,0.00031373 ,-0.00334201,0.00219953,0.27923334,-0.00086742,0.00246811,0.00169669,0 .00133742,-0.00082010,-0.00224653,0.00287661,0.00083079,-0.00005907,-0 .00095539,-0.00237015,0.00085088,-0.00021067,-0.00019438,0.00004811,-0 .00027250,0.00013848,0.00000279,0.02207169,-0.01771317,-0.01590812,0.0 0029926,-0.00128900,-0.00029451,0.00062772,0.00478861,-0.00294357,0.00 057507,0.00006182,0.00033257,-0.00023578,0.00014326,0.00000338,0.00112 396,-0.00070711,0.00007985,-0.00023897,-0.00001753,-0.00017465,-0.0002 6719,0.00005977,-0.00019115,0.00038962,0.00040673,0.00028961,0.0008354 6,-0.00083651,0.00042658,0.37809930,-0.66055945,-0.28668140,-0.0193460 8,0.01178103,0.01534744,-0.40432283,0.80184205,-0.00149453,0.00245863, 0.00185937,0.00227493,-0.00025531,-0.00184153,0.00392628,0.00054808,-0 .00000011,-0.00073138,-0.00330596,0.00122896,-0.00023241,-0.00007047,- 0.00009359,-0.00029579,0.00009433,-0.00001618,0.02702156,-0.02896904,- 0.00401933,-0.00026365,0.00001376,0.00054379,0.00012510,0.00449591,-0. 00303524,-0.00019506,-0.00041890,0.00024812,-0.00011744,0.00016847,0.0 0002485,0.00039745,-0.00033801,-0.00013553,-0.00049069,-0.00006848,-0. 00022546,-0.00000995,0.00002682,-0.00005969,-0.00075364,0.00032522,-0. 00007043,0.00060920,-0.00051233,-0.00025627,0.16428434,-0.27087733,-0. 17743335,0.00183779,0.00233633,0.00303916,-0.19149945,0.30813152,0.167 51543,-0.00014143,-0.00018418,-0.00033709,-0.00051980,-0.00009284,0.00 031640,0.00045243,-0.00074413,0.00066137,0.00003008,-0.00025428,-0.000 08890,0.00015992,0.00009049,-0.00005247,0.00013397,-0.00004826,-0.0000 3975,-0.00224627,-0.00061997,0.00302967,0.00007654,-0.00073692,-0.0009 3219,-0.01032588,-0.03616571,0.01595170,-0.00052602,-0.00081749,-0.000 20128,0.00061589,-0.00002951,-0.00004164,-0.00004176,0.00015164,0.0000 0115,-0.00078399,-0.00029593,-0.00038063,-0.00058788,-0.00005386,-0.00 030837,-0.00000529,-0.00004860,-0.00009671,-0.00010414,0.00000412,0.00 005327,-0.00311039,-0.00040151,0.00498750,-0.15167094,-0.28106287,0.05 454561,0.00065378,0.00189175,-0.00087949,0.15103188,0.00157378,-0.0025 4814,-0.00174801,-0.00388226,0.00023266,0.00023946,-0.00149715,-0.0018 2460,0.00246718,0.00060539,0.00344655,-0.00141302,0.00032861,0.0002257 5,0.00002986,0.00031364,-0.00015785,-0.00007278,-0.00196826,0.00453161 ,0.00518706,-0.00051143,-0.00017019,-0.00055526,-0.02456193,-0.0374854 7,0.01372984,-0.00010479,-0.00145471,-0.00012905,-0.00093795,-0.000949 77,-0.00023902,0.00021633,0.00024507,0.00003331,-0.00045245,0.00041871 ,-0.00024176,-0.00088982,-0.00100480,-0.00062823,0.00034382,-0.0000249 6,0.00019884,0.00023719,0.00006840,0.00022579,0.01556771,0.01824506,-0 .01179366,-0.30010547,-0.87478398,0.17001109,0.00005357,-0.00901219,-0 .00011152,0.30499567,1.03124970,-0.00096969,0.00233039,0.00155013,0.00 324148,0.00021366,0.00000326,0.00188487,0.00067530,-0.00123734,-0.0009 0261,-0.00234748,0.00101688,-0.00021485,-0.00009643,-0.00003436,-0.000 18451,0.00001513,-0.00009771,0.00049781,-0.00279609,-0.00294386,-0.000 37565,0.00030277,0.00023327,0.01695049,0.02695778,0.00519816,-0.000264 92,-0.00046699,0.00051232,0.00012782,0.00023270,-0.00010640,-0.0000412 5,-0.00014315,-0.00000593,-0.00078214,-0.00034624,-0.00019667,0.000339 44,0.00045616,-0.00026376,-0.00043784,0.00002270,-0.00017683,0.0000457 2,-0.00000126,-0.00001879,0.00566722,0.00124569,-0.00000147,0.05308743 ,0.15405564,-0.08233377,-0.00090909,-0.00194861,-0.00017066,-0.0729577 1,-0.16092472,0.06630695,-0.00107881,0.00123578,0.00055308,0.00168593, -0.00014791,0.00039439,0.00243409,0.00027755,0.00065135,-0.00061513,-0 .00179737,0.00038691,0.00011816,0.00007392,-0.00007914,0.00009993,-0.0 0002897,-0.00004203,-0.03830229,-0.03574885,0.03945659,-0.00291237,0.0 0237020,0.00150615,-0.04888744,0.01988840,0.04875543,-0.00270154,-0.00 341445,0.00111081,-0.00003303,-0.00010638,-0.00001473,-0.00012200,0.00 012892,0.00005657,-0.00093581,0.00024449,-0.00055250,-0.00029102,-0.00 004751,-0.00015202,-0.00079280,-0.00025090,-0.00057253,-0.00036194,0.0 0010604,-0.00016169,-0.13720961,-0.11290340,0.05839316,-0.17203796,0.0 9525207,0.09207376,0.01642419,0.01659348,-0.00347468,0.01680682,0.0106 3579,-0.00376009,0.36864495,0.00093433,0.00164241,0.00092264,0.0042071 7,0.00096054,0.00145115,-0.00456698,0.00039197,-0.00099426,-0.00125068 ,0.00181362,-0.00077036,-0.00010850,-0.00009995,0.00025946,0.00019347, -0.00003471,-0.00027113,-0.03852208,-0.01661950,0.02331234,-0.00225870 ,0.00153974,0.00150005,0.02301686,0.00093675,-0.01353705,0.00118423,0. 00131701,-0.00090890,-0.00034684,-0.00031526,0.00022939,0.00040048,-0. 00013284,-0.00027404,0.00056948,-0.00011381,0.00014875,-0.00037978,-0. 00044968,-0.00021307,-0.00052267,-0.00020194,-0.00021569,0.00028392,-0 .00047844,0.00009181,-0.09730677,-0.17783855,0.06518773,0.07966655,-0. 11300569,-0.06033515,0.01273376,-0.12896208,-0.01361456,0.01441391,-0. 12919338,-0.01747097,0.00764818,0.55861633,-0.00077329,0.00213026,0.00 173929,0.00334210,0.00009887,-0.00092197,0.00235353,0.00077177,-0.0011 0268,-0.00061695,-0.00218489,0.00110614,-0.00026360,-0.00006807,-0.000 04361,-0.00023922,0.00002223,-0.00009060,0.03787955,0.01854850,-0.0122 6432,0.00138463,-0.00094307,-0.00020187,0.04697778,-0.00907118,-0.0192 3666,0.00152157,0.00156029,-0.00018954,-0.00018343,0.00014741,0.000048 18,-0.00007060,-0.00021845,-0.00004520,-0.00076417,0.00002379,-0.00029 528,0.00057552,-0.00032647,-0.00006769,-0.00086529,-0.00013536,-0.0003 4953,0.00058642,0.00033571,0.00003513,0.05874579,0.07886214,-0.0886803 6,0.09158384,-0.07402312,-0.11867123,-0.00320772,-0.01671784,0.0128790 2,-0.00324873,-0.01429750,0.01273031,-0.23447937,0.01548854,0.21356352 ,0.00035106,-0.00018515,-0.00008094,-0.00050997,-0.00000859,0.00018002 ,0.00609805,-0.00117711,-0.00105886,-0.00020870,0.00040032,0.00081738, 0.00003334,0.00001987,0.00004456,-0.00021571,-0.00005769,-0.00027162,0 .00006796,0.00048380,0.00028563,-0.00004804,-0.00001053,-0.00004107,0. 00089615,-0.00044769,0.00055911,-0.00001646,-0.00000937,-0.00008226,-0 .00001192,-0.00000704,0.00003101,0.00002890,0.00007395,-0.00000288,-0. 13956496,0.05237267,-0.10308732,-0.02879913,0.00309811,-0.01767324,-0. 00120905,0.00943095,-0.00457270,0.00009592,0.00002717,0.00000501,0.000 01698,-0.00017116,-0.00007153,-0.00035850,-0.00016100,0.00032787,0.000 01387,0.00005793,0.00002389,0.00008273,0.00011980,-0.00006479,0.000037 71,0.00000990,-0.00012027,0.16240741,-0.00056158,0.00050495,0.00009093 ,0.00059217,-0.00194297,-0.00125818,-0.00130280,0.00555775,-0.00130395 ,-0.00023512,-0.00073739,-0.00035403,0.00003023,-0.00001367,0.00002087 ,0.00016358,0.00003415,0.00020496,-0.00007735,-0.00019876,-0.00020478, 0.00000708,-0.00000036,0.00002166,-0.00065246,0.00031871,-0.00074998,- 0.00004958,0.00004052,0.00004384,0.00010175,-0.00013451,-0.00022068,0. 00026217,-0.00006730,0.00061893,0.05049397,-0.06242894,0.05197760,-0.0 0670314,0.00570852,-0.00414125,0.02123915,-0.02650356,0.01776885,0.000 01960,-0.00196525,-0.00034394,0.00006172,-0.00023823,-0.00006761,0.000 32939,0.00026467,-0.00024360,-0.00006379,0.00012132,0.00008559,-0.0000 3461,-0.00016456,0.00008262,-0.00006611,0.00010603,0.00002771,-0.06390 832,0.08330432,-0.00119757,0.00152153,0.00069281,0.00137079,-0.0005598 7,-0.00035068,-0.01009841,0.00460451,-0.03919406,-0.00109801,-0.002775 04,-0.00010774,-0.00003222,-0.00002439,-0.00005873,0.00045954,-0.00002 177,0.00057044,-0.00041248,-0.00138009,-0.00084746,0.00014025,0.000047 05,0.00010049,-0.00132641,0.00114297,-0.00175946,-0.00000899,0.0000202 5,0.00004295,0.00004215,-0.00033471,-0.00035712,-0.00002618,-0.0000951 2,0.00014090,-0.10520901,0.05495179,-0.14338445,-0.00473303,-0.0002152 8,0.00325407,-0.00316165,0.00627495,0.00242681,0.00013122,-0.00013021, -0.00015303,-0.00009223,0.00010611,0.00026515,0.00027656,0.00018875,-0 .00020528,0.00002839,-0.00008115,-0.00005171,-0.00000472,-0.00008571,0 .00007811,-0.00003138,0.00000718,0.00003078,0.12479347,-0.06237040,0.1 7809624,-0.00021177,-0.00040420,0.00067708,0.00544570,0.00148709,-0.00 183988,-0.00043057,0.00028954,0.00001876,0.00020911,0.00011255,-0.0000 3205,-0.00018534,0.00006420,-0.00020880,0.00004069,-0.00001910,0.00004 265,0.00067548,0.00040047,0.00046738,-0.00002624,0.00001230,-0.0000710 0,0.00012174,-0.00043971,0.00013967,-0.00004507,0.00000877,-0.00003284 ,0.00008492,-0.00006643,0.00009463,-0.00000010,0.00003942,-0.00000651, 0.00322941,-0.00388813,-0.00226409,0.00004222,0.00033668,0.00001077,-0 .12302118,-0.04332888,-0.10397087,-0.02877863,-0.00534072,-0.01903629, -0.00029967,-0.00000270,0.00028770,-0.00001246,0.00022088,-0.00003226, 0.00008858,-0.00006141,-0.00006373,0.00001711,-0.00008107,0.00002092,0 .00002758,0.00000018,-0.00011587,0.00081274,0.00035443,0.00018971,0.14 221622,0.00065586,-0.00133240,0.00022358,0.00336758,0.00514620,0.01037 447,-0.00055645,-0.00234443,0.00086001,0.00068580,0.00100000,-0.000051 95,-0.00029867,0.00006097,-0.00035195,-0.00001258,-0.00002372,-0.00000 496,0.00095485,0.00053880,0.00130429,0.00003697,0.00006483,-0.00005389 ,0.00027438,-0.00059652,0.00030017,-0.00004628,0.00001312,-0.00004619, -0.00023276,-0.00000703,-0.00063610,-0.00006720,-0.00026916,0.00024240 ,-0.01552371,-0.02460698,-0.02370395,0.00031417,-0.00193388,-0.0000418 4,-0.04110696,-0.05679492,-0.05051842,0.00150831,0.00509900,0.00128021 ,-0.00048012,0.00016429,0.00038538,-0.00000585,-0.00017710,-0.00003925 ,0.00008045,-0.00015901,-0.00014439,0.00004013,0.00011070,-0.00004652, 0.00005671,0.00012273,-0.00003053,0.00004931,-0.00156578,-0.00079153,0 .05030589,0.07748981,-0.00146071,0.00228298,0.00049000,-0.00948156,0.0 0298436,-0.03813169,0.00116328,0.00037004,-0.00002648,-0.00077933,-0.0 0164839,0.00033929,0.00040954,-0.00000490,0.00051348,-0.00004130,0.000 02599,-0.00005607,-0.00097494,-0.00088466,-0.00175940,0.00000359,-0.00 001721,0.00002843,-0.00062160,0.00134544,-0.00050347,0.00014247,-0.000 03981,0.00008405,-0.00009131,0.00005904,0.00002460,-0.00003831,0.00035 478,-0.00023477,-0.00534914,-0.01236280,-0.00390751,0.00017154,-0.0002 2983,-0.00013192,-0.10510917,-0.05378394,-0.16555353,-0.00386989,-0.00 014203,0.00384591,0.00021279,-0.00005843,-0.00016434,-0.00006997,-0.00 021841,0.00023353,-0.00000332,0.00003475,0.00006698,0.00002122,0.00012 074,-0.00004427,-0.00001832,0.00000666,0.00002442,0.00005942,0.0003144 7,0.00077091,0.12572474,0.06149124,0.20409188||-0.00002540,0.00000973, 0.00003076,0.00001145,-0.00004440,-0.00001709,0.00000699,0.00000333,-0 .00001485,-0.00001770,0.00001242,-0.00000575,-0.00000308,-0.00000009,0 .00000192,0.00000355,-0.00000278,0.00000326,0.00001528,0.00001262,0.00 000750,-0.00000268,-0.00000021,-0.00000405,0.00000884,-0.00001427,0.00 001352,-0.00000041,0.00000282,0.00000343,-0.00000384,0.00000138,-0.000 00413,0.00000532,0.00000146,-0.00000915,0.00000438,0.00000288,0.000002 12,-0.00000038,-0.00000010,-0.00000114,0.00000198,0.00001002,0.0000018 4,-0.00000056,0.00000134,-0.00000003,-0.00000535,-0.00000329,-0.000001 22,-0.00000164,0.00000317,-0.00000546,0.00000090,-0.00000014,0.0000019 2,0.00000074,-0.00000003,0.00000122,0.00000189,0.00000055,-0.00000278, -0.00000489,0.00000455,0.00000099,0.00000461,-0.00000095,-0.00000285|| |@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. 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 Thu Mar 20 10:18:04 2014.