Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3196. 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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts o ptimsed endo before 3 2.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 2.51667 1.05112 -0.45056 C 1.22998 1.5844 0.19411 C 1.55192 -1.05434 0.43324 C 2.61033 -0.45862 -0.60133 H 2.62773 1.54763 -1.45375 H 3.38103 1.39773 0.17624 H 2.67936 -1.57129 -0.71245 H 3.49846 -0.58695 0.13848 C -0.33885 0.49687 -0.89954 H -0.27979 0.89458 -1.94645 C -0.54857 -0.94633 -1.06254 H -0.45215 -1.37012 -2.09652 H 1.51994 -2.17145 0.53419 H 1.23265 2.70381 0.19107 C 1.25204 -0.32193 1.59559 H 1.27188 -0.95241 2.49008 C 1.18524 1.01952 1.5816 H 1.13782 1.68244 2.44879 C -1.69483 0.83407 -0.32436 C -1.62851 -1.44972 -0.30234 O -2.27087 1.88713 -0.10743 O -2.14412 -2.53019 -0.06816 O -2.41228 -0.32669 -0.02 Add virtual bond connecting atoms C9 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) 1.5348 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5201 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1248 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1226 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1194 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.4987 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5954 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1221 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.4062 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.1203 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.163 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1215 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4674 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.511 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1216 calculate D2E/DX2 analytically ! ! R17 R(11,20) 1.4134 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.3432 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.2198 calculate D2E/DX2 analytically ! ! R22 R(19,23) 1.3981 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.2199 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.3983 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.0017 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.6991 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6805 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.1112 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.3364 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.5989 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 102.5487 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.1401 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.4348 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 119.6486 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 104.6323 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.3016 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 116.677 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 118.8815 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 115.9814 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 105.4051 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 95.3675 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 74.5952 calculate D2E/DX2 analytically ! ! A19 A(3,4,8) 93.0329 calculate D2E/DX2 analytically ! ! A20 A(7,4,8) 84.6322 calculate D2E/DX2 analytically ! ! A21 A(2,9,10) 104.5488 calculate D2E/DX2 analytically ! ! A22 A(2,9,11) 130.0378 calculate D2E/DX2 analytically ! ! A23 A(2,9,19) 109.9008 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 104.6318 calculate D2E/DX2 analytically ! ! A25 A(10,9,19) 108.8728 calculate D2E/DX2 analytically ! ! A26 A(11,9,19) 97.6722 calculate D2E/DX2 analytically ! ! A27 A(9,11,12) 117.4977 calculate D2E/DX2 analytically ! ! A28 A(9,11,20) 113.5617 calculate D2E/DX2 analytically ! ! A29 A(12,11,20) 115.2743 calculate D2E/DX2 analytically ! ! A30 A(3,15,16) 111.8159 calculate D2E/DX2 analytically ! ! A31 A(3,15,17) 121.4776 calculate D2E/DX2 analytically ! ! A32 A(16,15,17) 125.7817 calculate D2E/DX2 analytically ! ! A33 A(2,17,15) 112.6173 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 120.4915 calculate D2E/DX2 analytically ! ! A35 A(15,17,18) 126.8591 calculate D2E/DX2 analytically ! ! A36 A(9,19,21) 133.1689 calculate D2E/DX2 analytically ! ! A37 A(9,19,23) 110.9831 calculate D2E/DX2 analytically ! ! A38 A(21,19,23) 115.8306 calculate D2E/DX2 analytically ! ! A39 A(11,20,22) 137.8748 calculate D2E/DX2 analytically ! ! A40 A(11,20,23) 104.5278 calculate D2E/DX2 analytically ! ! A41 A(22,20,23) 115.8284 calculate D2E/DX2 analytically ! ! A42 A(19,23,20) 109.5849 calculate D2E/DX2 analytically ! ! A43 L(1,4,7,3,-1) 180.0002 calculate D2E/DX2 analytically ! ! A44 L(1,4,7,3,-2) 180.0004 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -47.6003 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -176.0205 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 62.0014 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 76.2644 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -52.1558 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -174.134 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -169.1247 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.4551 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -59.523 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -19.8018 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -114.4485 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -142.4056 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) 122.9477 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,3) 101.3725 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) 6.7258 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) -67.1016 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,11) 56.8801 calculate D2E/DX2 analytically ! ! D18 D(1,2,9,19) 176.1958 calculate D2E/DX2 analytically ! ! D19 D(14,2,9,10) 55.0783 calculate D2E/DX2 analytically ! ! D20 D(14,2,9,11) 179.0601 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,19) -61.6243 calculate D2E/DX2 analytically ! ! D22 D(17,2,9,10) -178.0592 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,11) -54.0775 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,19) 65.2381 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -56.1533 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 121.9232 calculate D2E/DX2 analytically ! ! D27 D(9,2,17,15) 51.9741 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,18) -129.9494 calculate D2E/DX2 analytically ! ! D29 D(14,2,17,15) -176.7502 calculate D2E/DX2 analytically ! ! D30 D(14,2,17,18) 1.3263 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -175.4947 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,7) 4.505 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,8) -79.0776 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,1) -28.6636 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,7) 151.336 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,8) 67.7534 calculate D2E/DX2 analytically ! ! D37 D(4,3,15,16) -132.9128 calculate D2E/DX2 analytically ! ! D38 D(4,3,15,17) 36.6828 calculate D2E/DX2 analytically ! ! D39 D(13,3,15,16) 14.1422 calculate D2E/DX2 analytically ! ! D40 D(13,3,15,17) -176.2621 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -114.9743 calculate D2E/DX2 analytically ! ! D42 D(2,9,11,20) 106.253 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 8.9753 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,20) -129.7973 calculate D2E/DX2 analytically ! ! D45 D(19,9,11,12) 120.8452 calculate D2E/DX2 analytically ! ! D46 D(19,9,11,20) -17.9274 calculate D2E/DX2 analytically ! ! D47 D(2,9,19,21) 53.1483 calculate D2E/DX2 analytically ! ! D48 D(2,9,19,23) -128.4753 calculate D2E/DX2 analytically ! ! D49 D(10,9,19,21) -60.8111 calculate D2E/DX2 analytically ! ! D50 D(10,9,19,23) 117.5652 calculate D2E/DX2 analytically ! ! D51 D(11,9,19,21) -169.1974 calculate D2E/DX2 analytically ! ! D52 D(11,9,19,23) 9.179 calculate D2E/DX2 analytically ! ! D53 D(9,11,20,22) -176.5086 calculate D2E/DX2 analytically ! ! D54 D(9,11,20,23) 20.2505 calculate D2E/DX2 analytically ! ! D55 D(12,11,20,22) 43.7681 calculate D2E/DX2 analytically ! ! D56 D(12,11,20,23) -119.4727 calculate D2E/DX2 analytically ! ! D57 D(3,15,17,2) 9.6569 calculate D2E/DX2 analytically ! ! D58 D(3,15,17,18) -168.2715 calculate D2E/DX2 analytically ! ! D59 D(16,15,17,2) 177.7297 calculate D2E/DX2 analytically ! ! D60 D(16,15,17,18) -0.1987 calculate D2E/DX2 analytically ! ! D61 D(9,19,23,20) 2.0059 calculate D2E/DX2 analytically ! ! D62 D(21,19,23,20) -179.3096 calculate D2E/DX2 analytically ! ! D63 D(11,20,23,19) -12.908 calculate D2E/DX2 analytically ! ! D64 D(22,20,23,19) 179.5002 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 2.516668 1.051123 -0.450557 2 6 0 1.229979 1.584398 0.194107 3 6 0 1.551917 -1.054336 0.433243 4 6 0 2.610326 -0.458619 -0.601333 5 1 0 2.627729 1.547629 -1.453748 6 1 0 3.381026 1.397728 0.176241 7 1 0 2.679360 -1.571292 -0.712453 8 1 0 3.498459 -0.586947 0.138475 9 6 0 -0.338851 0.496874 -0.899540 10 1 0 -0.279789 0.894581 -1.946451 11 6 0 -0.548565 -0.946329 -1.062541 12 1 0 -0.452152 -1.370117 -2.096520 13 1 0 1.519944 -2.171447 0.534193 14 1 0 1.232652 2.703807 0.191070 15 6 0 1.252039 -0.321927 1.595587 16 1 0 1.271876 -0.952413 2.490078 17 6 0 1.185244 1.019523 1.581595 18 1 0 1.137822 1.682436 2.448788 19 6 0 -1.694833 0.834070 -0.324365 20 6 0 -1.628506 -1.449718 -0.302345 21 8 0 -2.270869 1.887134 -0.107431 22 8 0 -2.144117 -2.530192 -0.068159 23 8 0 -2.412281 -0.326691 -0.020002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534778 0.000000 3 C 2.478871 2.669036 0.000000 4 C 1.520140 2.590754 1.595448 0.000000 5 H 1.124831 2.161130 3.389444 2.179896 0.000000 6 H 1.122553 2.159206 3.069904 2.155139 1.801885 7 H 2.640477 3.589002 1.688487 1.120337 3.206221 8 H 1.998536 3.140675 2.023454 1.162998 2.801742 9 C 2.943258 2.200000 2.785241 3.114409 3.195595 10 H 3.175276 2.708733 3.579995 3.463128 3.020412 11 C 3.709447 3.338707 2.580903 3.229422 4.057304 12 H 4.169591 4.099475 3.242793 3.527773 4.290929 13 H 3.513993 3.782342 1.122118 2.326399 4.360117 14 H 2.189006 1.119416 3.779447 3.539326 2.447123 15 C 2.769704 2.366159 1.406199 2.586520 3.832259 16 H 3.769748 3.421790 2.078313 3.404718 4.862336 17 C 2.429677 1.498736 2.398762 2.996822 3.401906 18 H 3.271998 2.258692 3.424007 4.006947 4.179447 19 C 4.218978 3.063712 3.831636 4.503571 4.524292 20 C 4.843412 4.198007 3.288238 4.363412 5.331543 21 O 4.872080 3.526827 4.853686 5.438066 5.091571 22 O 5.890243 5.327585 4.011262 5.213484 6.427986 23 O 5.135980 4.118757 4.055832 5.057859 5.565106 6 7 8 9 10 6 H 0.000000 7 H 3.177608 0.000000 8 H 1.988505 1.537510 0.000000 9 C 3.975718 3.663592 4.120327 0.000000 10 H 4.261519 4.044730 4.562565 1.121464 0.000000 11 C 4.740345 3.306454 4.236744 1.467442 2.059730 12 H 5.245919 3.429647 4.606071 2.220643 2.276200 13 H 4.041134 1.805147 2.565494 3.553962 4.335108 14 H 2.514274 4.602802 3.995712 2.920549 3.182730 15 C 3.082912 2.987509 2.690691 3.070346 4.046285 16 H 3.914782 3.552496 3.259030 4.022982 5.049934 17 C 2.634297 3.769265 3.164539 2.958388 3.822177 18 H 3.205852 4.791297 4.007524 3.846742 4.684918 19 C 5.131536 5.006989 5.404054 1.511031 2.153410 20 C 5.782076 4.329050 5.217707 2.410202 3.165100 21 O 5.680133 6.068898 6.282253 2.508576 2.886443 22 O 6.783472 4.959892 5.971396 3.621231 4.328137 23 O 6.047689 5.287091 5.918590 2.398116 3.122536 11 12 13 14 15 11 C 0.000000 12 H 1.121608 0.000000 13 H 2.886035 3.384072 0.000000 14 H 4.250620 4.966738 4.895750 0.000000 15 C 3.270734 4.199360 2.149198 3.335882 0.000000 16 H 3.991885 4.917685 2.317988 4.319135 1.094541 17 C 3.723188 4.681877 3.375109 2.184633 1.343185 18 H 4.699334 5.701396 4.320197 2.479815 2.181391 19 C 2.242466 3.089211 4.483864 3.511660 3.702243 20 C 1.413354 2.146907 3.336679 5.067687 3.629270 21 O 3.450664 4.227752 5.590529 3.609808 4.493451 22 O 2.458292 2.884921 3.730532 6.234141 4.379311 23 O 2.223573 3.040192 4.378659 4.744893 4.004672 16 17 18 19 20 16 H 0.000000 17 C 2.172873 0.000000 18 H 2.638580 1.092577 0.000000 19 C 4.462507 3.458601 4.053892 0.000000 20 C 4.056742 4.190891 5.003168 2.284856 0.000000 21 O 5.230786 3.943384 4.265599 1.219763 3.403704 22 O 4.550052 5.138756 5.903591 3.403786 1.219886 23 O 4.501672 4.161682 4.768098 1.398118 1.398288 21 22 23 21 O 0.000000 22 O 4.419319 0.000000 23 O 2.220059 2.220281 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 2.639376 0.404350 -0.777863 2 6 0 1.607501 1.251833 -0.021190 3 6 0 1.310041 -1.379011 0.316349 4 6 0 2.347056 -1.085158 -0.859962 5 1 0 2.744139 0.835481 -1.811495 6 1 0 3.631397 0.542131 -0.270875 7 1 0 2.131626 -2.182921 -0.920468 8 1 0 3.261144 -1.410909 -0.218952 9 6 0 -0.298270 0.558495 -0.874020 10 1 0 -0.272719 0.905662 -1.940089 11 6 0 -0.868121 -0.792287 -0.937614 12 1 0 -1.003191 -1.250107 -1.952583 13 1 0 1.022064 -2.451453 0.477860 14 1 0 1.879722 2.335920 -0.082368 15 6 0 1.339255 -0.569215 1.465598 16 1 0 1.314994 -1.164804 2.383587 17 6 0 1.596818 0.746867 1.389875 18 1 0 1.816466 1.420607 2.221473 19 6 0 -1.452604 1.231403 -0.168385 20 6 0 -1.936946 -0.997596 -0.035933 21 8 0 -1.726848 2.398342 0.057151 22 8 0 -2.665553 -1.912710 0.310220 23 8 0 -2.386382 0.289656 0.274226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2675684 0.6794982 0.5502413 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 453.3887414407 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995277 0.032776 -0.042751 0.080753 Ang= 11.14 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) = 0.202385896635 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0043 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.78D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.48D-04 Max=1.29D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.05D-04 Max=3.07D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.11D-05 Max=1.03D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-05 Max=2.99D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.46D-06 Max=4.05D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.03D-07 Max=1.00D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 68 RMS=1.67D-07 Max=2.72D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 27 RMS=3.63D-08 Max=4.81D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.06D-09 Max=4.19D-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 -- -1.54176 -1.45265 -1.43437 -1.36133 -1.22170 Alpha occ. eigenvalues -- -1.18738 -1.15875 -0.97745 -0.88333 -0.86912 Alpha occ. eigenvalues -- -0.82025 -0.78577 -0.67056 -0.66317 -0.64730 Alpha occ. eigenvalues -- -0.63641 -0.61709 -0.59178 -0.57477 -0.56634 Alpha occ. eigenvalues -- -0.54456 -0.53236 -0.52019 -0.51835 -0.51351 Alpha occ. eigenvalues -- -0.47856 -0.45485 -0.44473 -0.44055 -0.42293 Alpha occ. eigenvalues -- -0.41555 -0.41123 -0.37687 -0.31500 Alpha virt. eigenvalues -- -0.07224 -0.02520 0.02750 0.04369 0.05610 Alpha virt. eigenvalues -- 0.05979 0.08077 0.08923 0.11382 0.11686 Alpha virt. eigenvalues -- 0.11859 0.12141 0.12639 0.13359 0.13486 Alpha virt. eigenvalues -- 0.13550 0.14088 0.14492 0.15175 0.15358 Alpha virt. eigenvalues -- 0.15809 0.15907 0.16814 0.17178 0.18422 Alpha virt. eigenvalues -- 0.20800 0.23773 0.24286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071974 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.098931 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.196673 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.905251 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909168 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.783002 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.959760 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.090334 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861050 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.322756 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829295 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.869667 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.865273 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.194962 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859356 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.086990 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846458 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.701174 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.651824 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.266652 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.267245 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.275318 Mulliken charges: 1 1 C -0.071974 2 C -0.098931 3 C -0.086888 4 C -0.196673 5 H 0.094749 6 H 0.090832 7 H 0.216998 8 H 0.040240 9 C -0.090334 10 H 0.138950 11 C -0.322756 12 H 0.170705 13 H 0.130333 14 H 0.134727 15 C -0.194962 16 H 0.140644 17 C -0.086990 18 H 0.153542 19 C 0.298826 20 C 0.348176 21 O -0.266652 22 O -0.267245 23 O -0.275318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113607 2 C 0.035796 3 C 0.043445 4 C 0.060565 9 C 0.048616 11 C -0.152050 15 C -0.054317 17 C 0.066551 19 C 0.298826 20 C 0.348176 21 O -0.266652 22 O -0.267245 23 O -0.275318 APT charges: 1 1 C -0.071974 2 C -0.098931 3 C -0.086888 4 C -0.196673 5 H 0.094749 6 H 0.090832 7 H 0.216998 8 H 0.040240 9 C -0.090334 10 H 0.138950 11 C -0.322756 12 H 0.170705 13 H 0.130333 14 H 0.134727 15 C -0.194962 16 H 0.140644 17 C -0.086990 18 H 0.153542 19 C 0.298826 20 C 0.348176 21 O -0.266652 22 O -0.267245 23 O -0.275318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.113607 2 C 0.035796 3 C 0.043445 4 C 0.060565 9 C 0.048616 11 C -0.152050 15 C -0.054317 17 C 0.066551 19 C 0.298826 20 C 0.348176 21 O -0.266652 22 O -0.267245 23 O -0.275318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3493 Y= -1.4023 Z= -1.1061 Tot= 7.5632 N-N= 4.533887414407D+02 E-N=-8.097155383818D+02 KE=-4.655611909411D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.468 23.072 120.676 24.314 2.107 77.461 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 -0.029254465 0.002489155 -0.060998012 2 6 0.025055956 -0.036360506 0.044121579 3 6 -0.006948645 0.004732638 -0.009741993 4 6 -0.030992333 -0.022969708 0.145707736 5 1 -0.000264198 -0.000777761 0.000067732 6 1 -0.000440870 0.000227728 0.000647607 7 1 0.014547908 0.004817707 -0.090052733 8 1 0.013616449 0.002438798 -0.004737877 9 6 -0.036687650 -0.017584631 -0.027228682 10 1 0.020953231 0.017159153 0.014351036 11 6 0.103876073 0.026645251 -0.019341583 12 1 0.018360431 -0.003713952 0.019429003 13 1 -0.006981666 0.010600738 -0.005349789 14 1 -0.018506277 -0.012284411 -0.012707146 15 6 0.014093478 -0.047800649 -0.001766463 16 1 -0.011961249 0.002305983 0.012316300 17 6 -0.012538740 0.049225401 -0.062100408 18 1 -0.009098562 -0.000600472 0.001142198 19 6 0.011874119 0.021222729 0.019977632 20 6 -0.031226143 -0.009427632 0.003541974 21 8 -0.003344071 0.003238914 -0.000025924 22 8 0.001173586 -0.006958242 0.008330406 23 8 -0.025306363 0.013373768 0.024417409 ------------------------------------------------------------------- Cartesian Forces: Max 0.145707736 RMS 0.031768639 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085881813 RMS 0.021748234 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 --- -0.45275 -0.02185 0.00071 0.00515 0.00733 Eigenvalues --- 0.00833 0.00975 0.01063 0.01315 0.01545 Eigenvalues --- 0.02061 0.02190 0.02317 0.02425 0.02878 Eigenvalues --- 0.03057 0.03321 0.03765 0.04040 0.04383 Eigenvalues --- 0.04603 0.04768 0.05325 0.05837 0.06416 Eigenvalues --- 0.08200 0.08471 0.08724 0.10087 0.10351 Eigenvalues --- 0.10648 0.11308 0.12570 0.13403 0.14774 Eigenvalues --- 0.17133 0.18528 0.19314 0.21662 0.25567 Eigenvalues --- 0.27265 0.28123 0.29584 0.31259 0.31567 Eigenvalues --- 0.31839 0.32242 0.32548 0.33792 0.35797 Eigenvalues --- 0.36126 0.36766 0.37092 0.38738 0.40975 Eigenvalues --- 0.42566 0.42776 0.49737 0.52736 0.67276 Eigenvalues --- 0.78794 1.19048 1.20305 Eigenvectors required to have negative eigenvalues: R5 A22 D48 D27 D1 1 0.49050 0.33741 -0.22716 0.22588 -0.22414 A10 D28 D47 A23 D7 1 -0.19906 0.18742 -0.17726 -0.16774 -0.16681 RFO step: Lambda0=3.404199173D-02 Lambda=-1.59321791D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.03629603 RMS(Int)= 0.00146240 Iteration 2 RMS(Cart)= 0.00150568 RMS(Int)= 0.00032146 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00032145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90031 -0.02482 0.00000 -0.01737 -0.01732 2.88299 R2 2.87265 -0.00545 0.00000 -0.00434 -0.00433 2.86832 R3 2.12562 -0.00043 0.00000 -0.00036 -0.00036 2.12526 R4 2.12132 0.00009 0.00000 0.00178 0.00178 2.12310 R5 4.15740 -0.08588 0.00000 0.18907 0.18907 4.34647 R6 2.11539 -0.01229 0.00000 -0.00753 -0.00753 2.10786 R7 2.83220 -0.04927 0.00000 -0.07249 -0.07244 2.75976 R8 3.01496 -0.00990 0.00000 -0.03477 -0.03483 2.98013 R9 2.12050 -0.01084 0.00000 -0.00934 -0.00934 2.11116 R10 2.65733 0.00159 0.00000 -0.02517 -0.02522 2.63211 R11 2.11713 0.00504 0.00000 -0.00132 -0.00132 2.11581 R12 2.19775 0.00712 0.00000 0.00076 0.00076 2.19851 R13 2.11926 -0.00621 0.00000 -0.00923 -0.00923 2.11003 R14 2.77306 -0.03820 0.00000 -0.05553 -0.05536 2.71770 R15 2.85543 0.00858 0.00000 -0.00449 -0.00421 2.85122 R16 2.11953 -0.01493 0.00000 -0.00989 -0.00989 2.10964 R17 2.67085 0.05332 0.00000 0.03213 0.03204 2.70289 R18 2.06838 0.00852 0.00000 0.00243 0.00243 2.07082 R19 2.53825 0.04666 0.00000 0.04161 0.04161 2.57986 R20 2.06467 0.00094 0.00000 0.00282 0.00282 2.06749 R21 2.30502 0.00437 0.00000 -0.00110 -0.00110 2.30392 R22 2.64206 0.00840 0.00000 0.00706 0.00701 2.64907 R23 2.30525 0.00727 0.00000 -0.00086 -0.00086 2.30439 R24 2.64238 0.03296 0.00000 0.00574 0.00542 2.64780 A1 2.02461 -0.00768 0.00000 0.00075 0.00059 2.02520 A2 1.87970 0.00938 0.00000 0.00534 0.00529 1.88499 A3 1.87938 -0.00530 0.00000 -0.00728 -0.00724 1.87214 A4 1.92180 -0.00528 0.00000 0.00958 0.00957 1.93137 A5 1.89083 0.00991 0.00000 -0.00759 -0.00757 1.88325 A6 1.86050 -0.00065 0.00000 -0.00133 -0.00131 1.85920 A7 1.78981 -0.02724 0.00000 -0.03529 -0.03507 1.75474 A8 1.92231 0.00367 0.00000 0.01524 0.01456 1.93687 A9 1.85764 0.02766 0.00000 0.02701 0.02601 1.88365 A10 2.08826 0.01871 0.00000 0.00131 0.00154 2.08980 A11 1.82618 -0.02931 0.00000 -0.03426 -0.03386 1.79232 A12 1.96003 0.00581 0.00000 0.02409 0.02343 1.98347 A13 2.03640 0.00294 0.00000 -0.00618 -0.00618 2.03022 A14 2.07487 -0.00297 0.00000 0.00515 0.00478 2.07966 A15 2.02426 0.00574 0.00000 0.01340 0.01345 2.03771 A16 1.83967 0.01272 0.00000 0.01987 0.01966 1.85933 A17 1.66448 0.01216 0.00000 0.01256 0.01245 1.67693 A18 1.30193 0.07258 0.00000 0.09024 0.09035 1.39228 A19 1.62373 0.01621 0.00000 0.01064 0.01039 1.63412 A20 1.47711 0.01924 0.00000 0.03075 0.03080 1.50791 A21 1.82472 0.00847 0.00000 -0.03966 -0.03917 1.78556 A22 2.26959 -0.06643 0.00000 -0.03578 -0.03597 2.23362 A23 1.91813 -0.00586 0.00000 -0.01697 -0.01669 1.90144 A24 1.82617 0.02365 0.00000 0.04238 0.04086 1.86703 A25 1.90019 0.00516 0.00000 0.03409 0.03267 1.93286 A26 1.70470 0.04376 0.00000 0.03355 0.03322 1.73792 A27 2.05072 0.01356 0.00000 0.02333 0.02310 2.07382 A28 1.98203 -0.03169 0.00000 -0.01719 -0.01697 1.96505 A29 2.01192 0.01223 0.00000 0.01009 0.01005 2.02197 A30 1.95156 0.02040 0.00000 0.02837 0.02836 1.97992 A31 2.12018 -0.01498 0.00000 -0.01277 -0.01290 2.10728 A32 2.19530 -0.00272 0.00000 -0.01215 -0.01219 2.18311 A33 1.96554 -0.00055 0.00000 0.02226 0.02228 1.98782 A34 2.10297 0.00111 0.00000 0.00344 0.00339 2.10636 A35 2.21411 -0.00025 0.00000 -0.02527 -0.02533 2.18878 A36 2.32424 0.00527 0.00000 0.00765 0.00745 2.33168 A37 1.93702 -0.00878 0.00000 -0.00990 -0.00950 1.92752 A38 2.02163 0.00374 0.00000 0.00229 0.00208 2.02371 A39 2.40637 -0.00726 0.00000 -0.00832 -0.00834 2.39803 A40 1.82435 0.01673 0.00000 0.01061 0.01037 1.83473 A41 2.02159 -0.00545 0.00000 0.00314 0.00320 2.02478 A42 1.91262 -0.01368 0.00000 -0.01099 -0.01121 1.90140 A43 3.14160 0.08530 0.00000 0.11011 0.11001 3.25161 A44 3.14160 -0.03987 0.00000 -0.05436 -0.05441 3.08719 D1 -0.83078 0.02218 0.00000 -0.00797 -0.00782 -0.83861 D2 -3.07214 0.01497 0.00000 0.00443 0.00459 -3.06755 D3 1.08213 -0.01123 0.00000 -0.05019 -0.05041 1.03171 D4 1.33106 0.01726 0.00000 0.00948 0.00960 1.34066 D5 -0.91029 0.01006 0.00000 0.02189 0.02202 -0.88828 D6 -3.03921 -0.01615 0.00000 -0.03273 -0.03299 -3.07220 D7 -2.95178 0.01853 0.00000 0.00698 0.00709 -2.94469 D8 1.09005 0.01133 0.00000 0.01938 0.01950 1.10955 D9 -1.03887 -0.01487 0.00000 -0.03524 -0.03550 -1.07437 D10 -0.34561 0.02087 0.00000 0.02584 0.02582 -0.31978 D11 -1.99750 -0.00098 0.00000 0.00885 0.00876 -1.98875 D12 -2.48545 0.01833 0.00000 0.01035 0.01036 -2.47509 D13 2.14584 -0.00353 0.00000 -0.00664 -0.00671 2.13913 D14 1.76928 0.01634 0.00000 0.01101 0.01104 1.78032 D15 0.11739 -0.00551 0.00000 -0.00598 -0.00603 0.11136 D16 -1.17114 0.01275 0.00000 0.01589 0.01591 -1.15523 D17 0.99275 0.00164 0.00000 0.00405 0.00436 0.99711 D18 3.07520 0.00498 0.00000 0.00548 0.00603 3.08123 D19 0.96130 0.00704 0.00000 0.00796 0.00767 0.96896 D20 3.12519 -0.00407 0.00000 -0.00389 -0.00388 3.12131 D21 -1.07555 -0.00073 0.00000 -0.00246 -0.00222 -1.07776 D22 -3.10772 0.00252 0.00000 0.01099 0.01043 -3.09729 D23 -0.94383 -0.00859 0.00000 -0.00086 -0.00112 -0.94495 D24 1.13862 -0.00525 0.00000 0.00057 0.00054 1.13916 D25 -0.98006 0.00637 0.00000 0.03808 0.03846 -0.94160 D26 2.12796 0.01541 0.00000 0.05022 0.05071 2.17867 D27 0.90712 -0.02512 0.00000 -0.00451 -0.00463 0.90249 D28 -2.26805 -0.01607 0.00000 0.00762 0.00762 -2.26042 D29 -3.08487 -0.01955 0.00000 -0.01233 -0.01264 -3.09752 D30 0.02315 -0.01051 0.00000 -0.00019 -0.00039 0.02275 D31 -3.06296 -0.02042 0.00000 -0.01654 -0.01658 -3.07954 D32 0.07863 0.01945 0.00000 0.03782 0.03783 0.11646 D33 -1.38016 -0.00210 0.00000 0.00122 0.00133 -1.37884 D34 -0.50027 -0.00838 0.00000 0.00969 0.00953 -0.49075 D35 2.64131 0.03149 0.00000 0.06405 0.06394 2.70525 D36 1.18252 0.00994 0.00000 0.02745 0.02744 1.20996 D37 -2.31977 -0.01286 0.00000 -0.03567 -0.03582 -2.35559 D38 0.64024 0.00221 0.00000 -0.01751 -0.01753 0.62271 D39 0.24683 -0.00177 0.00000 -0.01591 -0.01594 0.23089 D40 -3.07635 0.01329 0.00000 0.00225 0.00235 -3.07400 D41 -2.00668 0.01067 0.00000 0.03179 0.03191 -1.97477 D42 1.85447 0.01380 0.00000 0.00760 0.00754 1.86200 D43 0.15665 -0.00636 0.00000 -0.01180 -0.01268 0.14397 D44 -2.26539 -0.00323 0.00000 -0.03599 -0.03705 -2.30244 D45 2.10915 0.01971 0.00000 0.04630 0.04686 2.15600 D46 -0.31289 0.02284 0.00000 0.02211 0.02248 -0.29041 D47 0.92761 0.02838 0.00000 0.01067 0.01061 0.93822 D48 -2.24232 0.03938 0.00000 0.01228 0.01211 -2.23021 D49 -1.06135 0.01860 0.00000 0.04827 0.04875 -1.01260 D50 2.05190 0.02961 0.00000 0.04989 0.05026 2.10216 D51 -2.95305 -0.02615 0.00000 -0.02011 -0.02065 -2.97370 D52 0.16020 -0.01515 0.00000 -0.01850 -0.01914 0.14106 D53 -3.08066 0.00133 0.00000 0.01217 0.01208 -3.06857 D54 0.35344 -0.01781 0.00000 -0.01469 -0.01489 0.33855 D55 0.76390 0.00327 0.00000 -0.01747 -0.01756 0.74633 D56 -2.08519 -0.01587 0.00000 -0.04434 -0.04453 -2.12973 D57 0.16854 -0.01264 0.00000 -0.01238 -0.01228 0.15626 D58 -2.93689 -0.02241 0.00000 -0.02622 -0.02594 -2.96283 D59 3.10197 0.00683 0.00000 0.01276 0.01259 3.11456 D60 -0.00347 -0.00294 0.00000 -0.00107 -0.00107 -0.00454 D61 0.03501 0.01401 0.00000 0.01729 0.01727 0.05228 D62 -3.12954 0.02300 0.00000 0.01874 0.01861 -3.11093 D63 -0.22529 0.00005 0.00000 -0.00148 -0.00138 -0.22667 D64 3.13287 -0.01275 0.00000 -0.01875 -0.01898 3.11389 Item Value Threshold Converged? Maximum Force 0.085882 0.000450 NO RMS Force 0.021748 0.000300 NO Maximum Displacement 0.210654 0.001800 NO RMS Displacement 0.036300 0.001200 NO Predicted change in Energy=-4.054877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522823 1.056236 -0.443227 2 6 0 1.271605 1.612944 0.229103 3 6 0 1.535724 -1.046069 0.427983 4 6 0 2.585183 -0.453307 -0.588998 5 1 0 2.631019 1.556385 -1.444706 6 1 0 3.404670 1.380439 0.172794 7 1 0 2.675007 -1.544331 -0.823926 8 1 0 3.483898 -0.609822 0.133021 9 6 0 -0.364654 0.476288 -0.920206 10 1 0 -0.260812 0.889058 -1.952480 11 6 0 -0.528061 -0.946503 -1.051458 12 1 0 -0.389515 -1.413745 -2.055837 13 1 0 1.490174 -2.159998 0.499901 14 1 0 1.278213 2.728341 0.223812 15 6 0 1.231369 -0.330232 1.583398 16 1 0 1.205259 -0.950574 2.486358 17 6 0 1.184962 1.034086 1.567083 18 1 0 1.112123 1.676469 2.449706 19 6 0 -1.709804 0.830564 -0.335785 20 6 0 -1.619989 -1.448008 -0.275591 21 8 0 -2.282207 1.885664 -0.122434 22 8 0 -2.107964 -2.533333 -0.009208 23 8 0 -2.423944 -0.331280 -0.011367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525614 0.000000 3 C 2.480536 2.679490 0.000000 4 C 1.517847 2.581506 1.577016 0.000000 5 H 1.124641 2.157045 3.388127 2.184766 0.000000 6 H 1.123497 2.146438 3.073438 2.148142 1.801611 7 H 2.632687 3.612035 1.764513 1.119640 3.162554 8 H 2.007854 3.137541 2.018093 1.163400 2.812309 9 C 2.983516 2.300053 2.783275 3.110528 3.227347 10 H 3.170870 2.762539 3.555118 3.429390 3.010954 11 C 3.699838 3.380740 2.541233 3.185812 4.049553 12 H 4.145242 4.140184 3.164031 3.452953 4.280044 13 H 3.507137 3.788957 1.117177 2.301638 4.346783 14 H 2.188591 1.115429 3.788690 3.534362 2.446940 15 C 2.774411 2.368896 1.392853 2.562667 3.832461 16 H 3.787575 3.416317 2.086920 3.407239 4.875541 17 C 2.414893 1.460401 2.397421 2.970125 3.381531 18 H 3.277778 2.227229 3.417458 3.992440 4.181855 19 C 4.240000 3.133690 3.826035 4.489917 4.538641 20 C 4.843782 4.240927 3.258081 4.332565 5.335192 21 O 4.886631 3.581554 4.845061 5.420327 5.098687 22 O 5.875165 5.354427 3.959741 5.166071 6.422181 23 O 5.155793 4.182692 4.047582 5.043798 5.583045 6 7 8 9 10 6 H 0.000000 7 H 3.174924 0.000000 8 H 1.992234 1.563125 0.000000 9 C 4.027399 3.651262 4.135248 0.000000 10 H 4.265443 3.976689 4.540794 1.116581 0.000000 11 C 4.730732 3.266316 4.196685 1.438146 2.062170 12 H 5.212495 3.305444 4.521142 2.205108 2.308711 13 H 4.038191 1.880264 2.551977 3.522370 4.286824 14 H 2.518186 4.615682 4.002077 3.013226 3.238489 15 C 3.104744 3.058322 2.693632 3.076653 4.026873 16 H 3.952671 3.670244 3.293403 4.013133 5.023633 17 C 2.644070 3.819083 3.169239 2.983128 3.807705 18 H 3.244647 4.851065 4.027341 3.870092 4.678057 19 C 5.169029 5.010487 5.410087 1.508803 2.171797 20 C 5.783456 4.330928 5.188370 2.386275 3.181383 21 O 5.716903 6.068849 6.288138 2.509938 2.903159 22 O 6.763126 4.951636 5.915154 3.595395 4.347532 23 O 6.077552 5.303871 5.916167 2.391407 3.152187 11 12 13 14 15 11 C 0.000000 12 H 1.116373 0.000000 13 H 2.820028 3.259129 0.000000 14 H 4.288755 5.013482 4.900715 0.000000 15 C 3.227669 4.128595 2.142192 3.347468 0.000000 16 H 3.939614 4.836256 2.343052 4.319589 1.095829 17 C 3.703233 4.647193 3.381449 2.164157 1.365205 18 H 4.672081 5.666063 4.320086 2.467514 2.188964 19 C 2.250927 3.120684 4.458889 3.583707 3.698812 20 C 1.430309 2.164374 3.283508 5.107922 3.582667 21 O 3.458508 4.266899 5.566465 3.675130 4.490576 22 O 2.469901 2.897453 3.653103 6.261446 4.305948 23 O 2.248257 3.080664 4.350393 4.808592 3.988056 16 17 18 19 20 16 H 0.000000 17 C 2.187316 0.000000 18 H 2.628949 1.094069 0.000000 19 C 4.431087 3.470158 4.054354 0.000000 20 C 3.982189 4.174204 4.965283 2.281136 0.000000 21 O 5.197351 3.949798 4.263935 1.219180 3.402258 22 O 4.439642 5.104363 5.842743 3.403085 1.219430 23 O 4.448963 4.168924 4.753073 1.401829 1.401157 21 22 23 21 O 0.000000 22 O 4.423880 0.000000 23 O 2.224245 2.224609 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 2.653040 0.403283 -0.757707 2 6 0 1.662579 1.263022 0.021608 3 6 0 1.288655 -1.375094 0.304783 4 6 0 2.326561 -1.076501 -0.844379 5 1 0 2.763958 0.846008 -1.785573 6 1 0 3.652514 0.507591 -0.255298 7 1 0 2.118709 -2.159046 -1.040556 8 1 0 3.236800 -1.440428 -0.217864 9 6 0 -0.323701 0.551088 -0.893862 10 1 0 -0.241930 0.909800 -1.948088 11 6 0 -0.844590 -0.788420 -0.945394 12 1 0 -0.941692 -1.290285 -1.937862 13 1 0 0.980331 -2.441672 0.429005 14 1 0 1.941474 2.341676 -0.032288 15 6 0 1.304470 -0.589048 1.454530 16 1 0 1.231754 -1.170025 2.380823 17 6 0 1.592014 0.743706 1.384731 18 1 0 1.781189 1.397098 2.241631 19 6 0 -1.464316 1.236759 -0.182989 20 6 0 -1.928891 -0.991662 -0.035027 21 8 0 -1.732304 2.403956 0.045556 22 8 0 -2.633638 -1.917845 0.329013 23 8 0 -2.398812 0.293451 0.266469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663660 0.6817904 0.5509870 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 453.4538325171 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001083 0.001919 0.000481 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) = 0.161870756114 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0035 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 -0.027212163 0.002312403 -0.062251724 2 6 0.035499973 -0.025847008 0.050235199 3 6 0.003519621 0.004356359 -0.002633619 4 6 -0.026594548 -0.031299915 0.135431676 5 1 -0.000168366 -0.001167648 -0.000178103 6 1 -0.000373217 0.000977851 0.000450358 7 1 0.009898441 0.014853374 -0.081184160 8 1 0.010832157 0.001744001 -0.004748919 9 6 -0.044315717 -0.025159910 -0.035417752 10 1 0.021899916 0.018234488 0.014973998 11 6 0.074654421 0.025895037 -0.017773983 12 1 0.019022075 -0.004950318 0.018139946 13 1 -0.005747772 0.008634771 -0.005242411 14 1 -0.017442248 -0.009348295 -0.012714522 15 6 0.013642271 -0.040089638 -0.003711982 16 1 -0.013113033 0.003319831 0.009542737 17 6 -0.011165435 0.040751999 -0.053123227 18 1 -0.010797978 -0.001250235 0.001197985 19 6 0.012343728 0.019419163 0.021020497 20 6 -0.025769318 -0.008551440 0.002353344 21 8 -0.002702010 0.002067017 -0.000935652 22 8 0.001754771 -0.004622609 0.006904747 23 8 -0.017665567 0.009720723 0.019665568 ------------------------------------------------------------------- Cartesian Forces: Max 0.135431676 RMS 0.029104108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076646713 RMS 0.017836161 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 --- -0.45608 -0.01924 0.00074 0.00514 0.00733 Eigenvalues --- 0.00828 0.00975 0.01064 0.01317 0.01544 Eigenvalues --- 0.02061 0.02192 0.02313 0.02424 0.02874 Eigenvalues --- 0.03094 0.03322 0.03782 0.04039 0.04405 Eigenvalues --- 0.04717 0.04834 0.05309 0.05846 0.06397 Eigenvalues --- 0.08202 0.08475 0.08724 0.10091 0.10346 Eigenvalues --- 0.10645 0.11300 0.12562 0.13398 0.14766 Eigenvalues --- 0.17128 0.18541 0.19308 0.21635 0.25554 Eigenvalues --- 0.27251 0.28134 0.29582 0.31261 0.31568 Eigenvalues --- 0.31849 0.32241 0.32548 0.33784 0.35799 Eigenvalues --- 0.36139 0.36748 0.37091 0.38770 0.41037 Eigenvalues --- 0.42607 0.42774 0.49723 0.52731 0.67250 Eigenvalues --- 0.78774 1.19048 1.20304 Eigenvectors required to have negative eigenvalues: R5 A22 D27 D1 D48 1 0.49809 0.33820 0.22638 -0.22600 -0.22577 A10 D28 D47 A23 D7 1 -0.19955 0.18767 -0.17765 -0.17140 -0.16663 RFO step: Lambda0=1.591471126D-02 Lambda=-1.39727683D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.04806277 RMS(Int)= 0.00172112 Iteration 2 RMS(Cart)= 0.00183159 RMS(Int)= 0.00041081 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00041080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88299 -0.01881 0.00000 -0.01547 -0.01535 2.86765 R2 2.86832 -0.00432 0.00000 -0.00427 -0.00425 2.86407 R3 2.12526 -0.00038 0.00000 -0.00049 -0.00049 2.12477 R4 2.12310 0.00024 0.00000 0.00194 0.00194 2.12504 R5 4.34647 -0.05820 0.00000 0.19203 0.19203 4.53849 R6 2.10786 -0.00939 0.00000 -0.00654 -0.00654 2.10132 R7 2.75976 -0.03993 0.00000 -0.06254 -0.06244 2.69732 R8 2.98013 -0.01158 0.00000 -0.03067 -0.03080 2.94933 R9 2.11116 -0.00871 0.00000 -0.00808 -0.00808 2.10307 R10 2.63211 -0.00061 0.00000 -0.01965 -0.01976 2.61235 R11 2.11581 0.00335 0.00000 -0.00249 -0.00249 2.11332 R12 2.19851 0.00519 0.00000 -0.00137 -0.00137 2.19714 R13 2.11003 -0.00507 0.00000 -0.00924 -0.00924 2.10079 R14 2.71770 -0.03008 0.00000 -0.04490 -0.04471 2.67299 R15 2.85122 0.00648 0.00000 -0.00679 -0.00651 2.84472 R16 2.10964 -0.01189 0.00000 -0.00854 -0.00854 2.10110 R17 2.70289 0.04163 0.00000 0.03032 0.03025 2.73314 R18 2.07082 0.00630 0.00000 0.00152 0.00152 2.07234 R19 2.57986 0.03869 0.00000 0.03786 0.03785 2.61771 R20 2.06749 0.00095 0.00000 0.00230 0.00230 2.06979 R21 2.30392 0.00289 0.00000 -0.00146 -0.00146 2.30246 R22 2.64907 0.00650 0.00000 0.00732 0.00725 2.65632 R23 2.30439 0.00492 0.00000 -0.00123 -0.00123 2.30316 R24 2.64780 0.02421 0.00000 0.00286 0.00251 2.65031 A1 2.02520 -0.00640 0.00000 -0.00050 -0.00056 2.02464 A2 1.88499 0.00760 0.00000 0.00749 0.00739 1.89238 A3 1.87214 -0.00423 0.00000 -0.00911 -0.00907 1.86307 A4 1.93137 -0.00262 0.00000 0.00850 0.00844 1.93981 A5 1.88325 0.00652 0.00000 -0.00565 -0.00566 1.87759 A6 1.85920 -0.00059 0.00000 -0.00153 -0.00149 1.85770 A7 1.75474 -0.02091 0.00000 -0.04219 -0.04188 1.71286 A8 1.93687 0.00326 0.00000 0.01506 0.01426 1.95112 A9 1.88365 0.02213 0.00000 0.02925 0.02789 1.91153 A10 2.08980 0.01105 0.00000 0.00731 0.00757 2.09737 A11 1.79232 -0.02234 0.00000 -0.04103 -0.04047 1.75184 A12 1.98347 0.00537 0.00000 0.02558 0.02478 2.00825 A13 2.03022 0.00167 0.00000 -0.00632 -0.00620 2.02401 A14 2.07966 -0.00150 0.00000 0.00199 0.00153 2.08119 A15 2.03771 0.00587 0.00000 0.01395 0.01406 2.05177 A16 1.85933 0.01193 0.00000 0.02140 0.02117 1.88050 A17 1.67693 0.01064 0.00000 0.01409 0.01380 1.69073 A18 1.39228 0.06471 0.00000 0.08670 0.08680 1.47908 A19 1.63412 0.01269 0.00000 0.01375 0.01343 1.64756 A20 1.50791 0.01787 0.00000 0.03346 0.03308 1.54099 A21 1.78556 0.00290 0.00000 -0.04135 -0.04086 1.74470 A22 2.23362 -0.05148 0.00000 -0.04992 -0.05019 2.18343 A23 1.90144 -0.00641 0.00000 -0.00734 -0.00686 1.89458 A24 1.86703 0.01978 0.00000 0.04688 0.04486 1.91188 A25 1.93286 0.00522 0.00000 0.03292 0.03138 1.96424 A26 1.73792 0.03463 0.00000 0.03255 0.03209 1.77001 A27 2.07382 0.01230 0.00000 0.02364 0.02338 2.09720 A28 1.96505 -0.02496 0.00000 -0.01792 -0.01765 1.94740 A29 2.02197 0.01055 0.00000 0.00947 0.00945 2.03142 A30 1.97992 0.01812 0.00000 0.02735 0.02732 2.00724 A31 2.10728 -0.01266 0.00000 -0.00994 -0.01008 2.09720 A32 2.18311 -0.00332 0.00000 -0.01383 -0.01390 2.16921 A33 1.98782 0.00132 0.00000 0.01937 0.01951 2.00734 A34 2.10636 0.00123 0.00000 0.00465 0.00453 2.11090 A35 2.18878 -0.00240 0.00000 -0.02374 -0.02386 2.16492 A36 2.33168 0.00406 0.00000 0.00822 0.00802 2.33970 A37 1.92752 -0.00681 0.00000 -0.00979 -0.00939 1.91813 A38 2.02371 0.00291 0.00000 0.00163 0.00142 2.02513 A39 2.39803 -0.00584 0.00000 -0.00879 -0.00882 2.38920 A40 1.83473 0.01290 0.00000 0.00965 0.00943 1.84415 A41 2.02478 -0.00368 0.00000 0.00435 0.00438 2.02917 A42 1.90140 -0.01065 0.00000 -0.00807 -0.00833 1.89308 A43 3.25161 0.07665 0.00000 0.10810 0.10797 3.35958 A44 3.08719 -0.03714 0.00000 -0.05943 -0.05968 3.02751 D1 -0.83861 0.01316 0.00000 -0.00253 -0.00229 -0.84089 D2 -3.06755 0.01136 0.00000 0.00723 0.00742 -3.06013 D3 1.03171 -0.01298 0.00000 -0.05541 -0.05563 0.97608 D4 1.34066 0.01120 0.00000 0.01459 0.01477 1.35543 D5 -0.88828 0.00939 0.00000 0.02435 0.02447 -0.86380 D6 -3.07220 -0.01495 0.00000 -0.03829 -0.03858 -3.11078 D7 -2.94469 0.01211 0.00000 0.01194 0.01209 -2.93261 D8 1.10955 0.01031 0.00000 0.02169 0.02179 1.13134 D9 -1.07437 -0.01403 0.00000 -0.04094 -0.04126 -1.11563 D10 -0.31978 0.01726 0.00000 0.03161 0.03151 -0.28827 D11 -1.98875 -0.00100 0.00000 0.00988 0.00973 -1.97902 D12 -2.47509 0.01411 0.00000 0.01475 0.01473 -2.46036 D13 2.13913 -0.00415 0.00000 -0.00698 -0.00705 2.13208 D14 1.78032 0.01248 0.00000 0.01522 0.01523 1.79555 D15 0.11136 -0.00579 0.00000 -0.00651 -0.00655 0.10481 D16 -1.15523 0.01046 0.00000 0.02001 0.01995 -1.13529 D17 0.99711 0.00313 0.00000 0.00647 0.00718 1.00429 D18 3.08123 0.00578 0.00000 0.00625 0.00712 3.08834 D19 0.96896 0.00453 0.00000 0.01038 0.00978 0.97875 D20 3.12131 -0.00281 0.00000 -0.00316 -0.00298 3.11832 D21 -1.07776 -0.00016 0.00000 -0.00338 -0.00305 -1.08081 D22 -3.09729 -0.00011 0.00000 0.01392 0.01288 -3.08442 D23 -0.94495 -0.00744 0.00000 0.00038 0.00011 -0.94484 D24 1.13916 -0.00479 0.00000 0.00016 0.00005 1.13921 D25 -0.94160 0.00835 0.00000 0.04222 0.04270 -0.89890 D26 2.17867 0.01587 0.00000 0.05530 0.05590 2.23458 D27 0.90249 -0.01638 0.00000 -0.01107 -0.01121 0.89128 D28 -2.26042 -0.00887 0.00000 0.00202 0.00199 -2.25843 D29 -3.09752 -0.01584 0.00000 -0.01611 -0.01647 -3.11399 D30 0.02275 -0.00832 0.00000 -0.00303 -0.00327 0.01949 D31 -3.07954 -0.01877 0.00000 -0.01657 -0.01667 -3.09621 D32 0.11646 0.01837 0.00000 0.04287 0.04301 0.15946 D33 -1.37884 -0.00249 0.00000 0.00462 0.00460 -1.37423 D34 -0.49075 -0.00567 0.00000 0.00564 0.00538 -0.48536 D35 2.70525 0.03147 0.00000 0.06507 0.06506 2.77031 D36 1.20996 0.01061 0.00000 0.02683 0.02666 1.23661 D37 -2.35559 -0.01338 0.00000 -0.03593 -0.03608 -2.39166 D38 0.62271 -0.00009 0.00000 -0.01454 -0.01453 0.60817 D39 0.23089 -0.00154 0.00000 -0.01991 -0.02000 0.21089 D40 -3.07400 0.01175 0.00000 0.00149 0.00154 -3.07246 D41 -1.97477 0.01017 0.00000 0.03646 0.03671 -1.93806 D42 1.86200 0.00963 0.00000 0.01340 0.01339 1.87539 D43 0.14397 -0.00659 0.00000 -0.01634 -0.01752 0.12645 D44 -2.30244 -0.00713 0.00000 -0.03941 -0.04084 -2.34328 D45 2.15600 0.02013 0.00000 0.04884 0.04953 2.20553 D46 -0.29041 0.01959 0.00000 0.02578 0.02621 -0.26420 D47 0.93822 0.02120 0.00000 0.01756 0.01755 0.95577 D48 -2.23021 0.02922 0.00000 0.02020 0.02000 -2.21021 D49 -1.01260 0.01852 0.00000 0.05360 0.05395 -0.95865 D50 2.10216 0.02655 0.00000 0.05624 0.05640 2.15856 D51 -2.97370 -0.02202 0.00000 -0.02570 -0.02621 -2.99991 D52 0.14106 -0.01399 0.00000 -0.02306 -0.02376 0.11730 D53 -3.06857 0.00239 0.00000 0.01100 0.01093 -3.05764 D54 0.33855 -0.01523 0.00000 -0.01716 -0.01736 0.32120 D55 0.74633 0.00056 0.00000 -0.01778 -0.01789 0.72845 D56 -2.12973 -0.01707 0.00000 -0.04594 -0.04617 -2.17590 D57 0.15626 -0.01011 0.00000 -0.01681 -0.01662 0.13964 D58 -2.96283 -0.01809 0.00000 -0.03106 -0.03072 -2.99355 D59 3.11456 0.00673 0.00000 0.01126 0.01108 3.12564 D60 -0.00454 -0.00125 0.00000 -0.00299 -0.00302 -0.00755 D61 0.05228 0.01152 0.00000 0.01961 0.01954 0.07182 D62 -3.11093 0.01803 0.00000 0.02188 0.02165 -3.08928 D63 -0.22667 0.00039 0.00000 -0.00233 -0.00218 -0.22885 D64 3.11389 -0.01177 0.00000 -0.02085 -0.02108 3.09281 Item Value Threshold Converged? Maximum Force 0.076647 0.000450 NO RMS Force 0.017836 0.000300 NO Maximum Displacement 0.231363 0.001800 NO RMS Displacement 0.048110 0.001200 NO Predicted change in Energy=-4.116674D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529284 1.061787 -0.437428 2 6 0 1.320149 1.646612 0.268801 3 6 0 1.499413 -1.034296 0.411414 4 6 0 2.548074 -0.446596 -0.583953 5 1 0 2.636814 1.567615 -1.435827 6 1 0 3.430973 1.355549 0.166897 7 1 0 2.642213 -1.500371 -0.946358 8 1 0 3.455349 -0.643071 0.116092 9 6 0 -0.384739 0.460724 -0.937447 10 1 0 -0.232722 0.885922 -1.953300 11 6 0 -0.489536 -0.947180 -1.024622 12 1 0 -0.297584 -1.462886 -1.990757 13 1 0 1.431898 -2.144515 0.448841 14 1 0 1.337216 2.758443 0.264297 15 6 0 1.198906 -0.336001 1.566011 16 1 0 1.120899 -0.949386 2.471704 17 6 0 1.185578 1.049145 1.558097 18 1 0 1.088765 1.666510 2.457617 19 6 0 -1.724333 0.823642 -0.354449 20 6 0 -1.594206 -1.448119 -0.236841 21 8 0 -2.303747 1.876474 -0.153597 22 8 0 -2.046912 -2.537536 0.069189 23 8 0 -2.426678 -0.343190 -0.006446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517493 0.000000 3 C 2.484901 2.690677 0.000000 4 C 1.515599 2.572257 1.560717 0.000000 5 H 1.124379 2.155366 3.387614 2.188746 0.000000 6 H 1.124521 2.133232 3.082544 2.142665 1.801218 7 H 2.614654 3.623253 1.834874 1.118321 3.106791 8 H 2.017554 3.134493 2.016422 1.162675 2.822338 9 C 3.017089 2.401668 2.757633 3.090239 3.256282 10 H 3.155547 2.815634 3.504198 3.373950 2.994449 11 C 3.673420 3.416966 2.454731 3.109959 4.033280 12 H 4.096094 4.170328 3.030398 3.333124 4.254712 13 H 3.502870 3.797044 1.112899 2.279351 4.334017 14 H 2.189083 1.111971 3.799055 3.529586 2.448969 15 C 2.781633 2.372385 1.382394 2.540636 3.834367 16 H 3.806759 3.410526 2.096492 3.409790 4.888977 17 C 2.405790 1.427362 2.398771 2.946526 3.367266 18 H 3.289691 2.201102 3.413200 3.980697 4.191080 19 C 4.261086 3.214746 3.798818 4.463142 4.554392 20 C 4.831463 4.280946 3.187783 4.275748 5.332331 21 O 4.909426 3.655664 4.822432 5.396483 5.113575 22 O 5.844087 5.374388 3.866946 5.090435 6.407389 23 O 5.169261 4.251327 4.008294 5.009228 5.597611 6 7 8 9 10 6 H 0.000000 7 H 3.165084 0.000000 8 H 1.999415 1.589010 0.000000 9 C 4.071848 3.606717 4.132140 0.000000 10 H 4.258926 3.869570 4.496896 1.111692 0.000000 11 C 4.700284 3.181194 4.117745 1.414488 2.070908 12 H 5.147930 3.120029 4.381257 2.194842 2.350001 13 H 4.040574 1.956109 2.541536 3.465434 4.210082 14 H 2.522185 4.615863 4.009832 3.112689 3.299815 15 C 3.130653 3.122641 2.699647 3.067573 3.991015 16 H 3.995160 3.781684 3.330525 3.984680 4.978083 17 C 2.659158 3.859289 3.177237 3.006639 3.790532 18 H 3.290902 4.901977 4.051867 3.892505 4.670315 19 C 5.208830 4.981778 5.403866 1.505360 2.187489 20 C 5.768534 4.295741 5.125492 2.365871 3.201190 21 O 5.767243 6.041032 6.291902 2.510251 2.917065 22 O 6.721078 4.908660 5.819457 3.572912 4.370562 23 O 6.101462 5.283574 5.890941 2.383811 3.180314 11 12 13 14 15 11 C 0.000000 12 H 1.111852 0.000000 13 H 2.701224 3.067143 0.000000 14 H 4.327814 5.057416 4.907343 0.000000 15 C 3.152103 4.019944 2.138474 3.359936 0.000000 16 H 3.849390 4.710556 2.370027 4.320583 1.096634 17 C 3.669027 4.593956 3.389776 2.149096 1.385233 18 H 4.631242 5.612764 4.321670 2.462661 2.194799 19 C 2.260457 3.152987 4.406475 3.674151 3.684869 20 C 1.446318 2.181208 3.180005 5.151654 3.505503 21 O 3.467430 4.307107 5.521442 3.769498 4.485607 22 O 2.480136 2.908333 3.521466 6.287908 4.197924 23 O 2.270243 3.118372 4.282600 4.884703 3.951902 16 17 18 19 20 16 H 0.000000 17 C 2.198406 0.000000 18 H 2.616131 1.095285 0.000000 19 C 4.384759 3.489451 4.065915 0.000000 20 C 3.867395 4.145519 4.915217 2.278522 0.000000 21 O 5.158090 3.973633 4.286218 1.218408 3.400485 22 O 4.281276 5.052734 5.762904 3.403093 1.218780 23 O 4.369669 4.175498 4.740131 1.405663 1.402484 21 22 23 21 O 0.000000 22 O 4.427085 0.000000 23 O 2.227930 2.228250 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 2.667430 0.399943 -0.731942 2 6 0 1.727130 1.272658 0.078607 3 6 0 1.241634 -1.366243 0.279208 4 6 0 2.290932 -1.064454 -0.836020 5 1 0 2.790514 0.860418 -1.750294 6 1 0 3.673593 0.457283 -0.233046 7 1 0 2.077865 -2.108432 -1.175657 8 1 0 3.189646 -1.482674 -0.228386 9 6 0 -0.340465 0.554155 -0.909731 10 1 0 -0.196714 0.925342 -1.947717 11 6 0 -0.804231 -0.781682 -0.944896 12 1 0 -0.853013 -1.330846 -1.910429 13 1 0 0.901895 -2.423270 0.355465 14 1 0 2.022287 2.344055 0.040264 15 6 0 1.252118 -0.612650 1.438088 16 1 0 1.120451 -1.184813 2.364317 17 6 0 1.586309 0.730863 1.391615 18 1 0 1.744977 1.354219 2.278125 19 6 0 -1.475246 1.244933 -0.201771 20 6 0 -1.907946 -0.985732 -0.032749 21 8 0 -1.746606 2.410388 0.027566 22 8 0 -2.584107 -1.924793 0.349868 23 8 0 -2.406475 0.294150 0.250679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661255 0.6880516 0.5544068 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 454.0302800282 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002495 0.002715 0.000759 Ang= -0.43 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) = 0.121452589676 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0026 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 -0.024945433 0.002685478 -0.061323381 2 6 0.040934491 -0.017956844 0.047678744 3 6 0.009970604 0.002083404 0.000661567 4 6 -0.020688797 -0.036819598 0.122091925 5 1 -0.000242226 -0.001583321 -0.000413398 6 1 -0.000202374 0.001609063 0.000217568 7 1 0.005936673 0.022643510 -0.071044950 8 1 0.008582228 0.000996676 -0.004726401 9 6 -0.045464377 -0.024638153 -0.039925145 10 1 0.021516275 0.018717408 0.015193765 11 6 0.051177492 0.020142162 -0.015771445 12 1 0.018796554 -0.004987720 0.017088781 13 1 -0.004432204 0.006589970 -0.004493855 14 1 -0.016295605 -0.006678200 -0.012332788 15 6 0.012209466 -0.030291671 -0.002952244 16 1 -0.013129470 0.004016626 0.007151486 17 6 -0.010689353 0.029859475 -0.039907741 18 1 -0.011599740 -0.001525243 0.000946554 19 6 0.011858590 0.017106350 0.020904711 20 6 -0.020813545 -0.007652210 0.000799298 21 8 -0.002430771 0.001496111 -0.001511059 22 8 0.001833431 -0.003250578 0.005774285 23 8 -0.011881907 0.007437305 0.015893723 ------------------------------------------------------------------- Cartesian Forces: Max 0.122091925 RMS 0.026064509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067717943 RMS 0.014547083 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 --- -0.45632 -0.00849 0.00077 0.00513 0.00731 Eigenvalues --- 0.00784 0.00972 0.01067 0.01316 0.01543 Eigenvalues --- 0.02063 0.02194 0.02312 0.02420 0.02861 Eigenvalues --- 0.03122 0.03309 0.03796 0.04038 0.04402 Eigenvalues --- 0.04671 0.04901 0.05284 0.05853 0.06382 Eigenvalues --- 0.08198 0.08481 0.08722 0.10113 0.10338 Eigenvalues --- 0.10634 0.11286 0.12546 0.13392 0.14742 Eigenvalues --- 0.17113 0.18607 0.19297 0.21565 0.25542 Eigenvalues --- 0.27248 0.28223 0.29592 0.31277 0.31576 Eigenvalues --- 0.31915 0.32239 0.32547 0.33856 0.35798 Eigenvalues --- 0.36192 0.36760 0.37091 0.38929 0.41319 Eigenvalues --- 0.42753 0.42840 0.49773 0.52762 0.67307 Eigenvalues --- 0.78830 1.19047 1.20308 Eigenvectors required to have negative eigenvalues: R5 A22 D1 D27 D48 1 0.50373 0.33878 -0.22825 0.22740 -0.22458 A10 D28 D47 A23 D7 1 -0.20004 0.18815 -0.17822 -0.17483 -0.16689 RFO step: Lambda0=6.824273387D-03 Lambda=-1.19485422D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.05883639 RMS(Int)= 0.00203727 Iteration 2 RMS(Cart)= 0.00270613 RMS(Int)= 0.00020641 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00020634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86765 -0.01321 0.00000 -0.00703 -0.00708 2.86057 R2 2.86407 -0.00313 0.00000 -0.00457 -0.00457 2.85950 R3 2.12477 -0.00037 0.00000 -0.00171 -0.00171 2.12306 R4 2.12504 0.00037 0.00000 0.00025 0.00025 2.12529 R5 4.53849 -0.03876 0.00000 -0.16769 -0.16769 4.37081 R6 2.10132 -0.00688 0.00000 -0.00351 -0.00351 2.09782 R7 2.69732 -0.02683 0.00000 -0.01760 -0.01759 2.67973 R8 2.94933 -0.01083 0.00000 -0.06559 -0.06555 2.88378 R9 2.10307 -0.00646 0.00000 -0.00797 -0.00797 2.09510 R10 2.61235 0.00055 0.00000 -0.01021 -0.01021 2.60213 R11 2.11332 0.00219 0.00000 -0.00239 -0.00239 2.11093 R12 2.19714 0.00368 0.00000 -0.00097 -0.00097 2.19617 R13 2.10079 -0.00378 0.00000 -0.00265 -0.00265 2.09814 R14 2.67299 -0.01961 0.00000 -0.01319 -0.01319 2.65980 R15 2.84472 0.00504 0.00000 0.00573 0.00572 2.85044 R16 2.10110 -0.00929 0.00000 -0.01062 -0.01062 2.09047 R17 2.73314 0.03186 0.00000 0.00980 0.00982 2.74296 R18 2.07234 0.00459 0.00000 0.00108 0.00108 2.07342 R19 2.61771 0.03001 0.00000 0.01732 0.01732 2.63503 R20 2.06979 0.00094 0.00000 0.00157 0.00157 2.07136 R21 2.30246 0.00220 0.00000 0.00117 0.00117 2.30363 R22 2.65632 0.00504 0.00000 -0.00460 -0.00461 2.65171 R23 2.30316 0.00367 0.00000 0.00074 0.00074 2.30391 R24 2.65031 0.01789 0.00000 0.00973 0.00973 2.66004 A1 2.02464 -0.00522 0.00000 -0.02086 -0.02062 2.00403 A2 1.89238 0.00597 0.00000 0.00693 0.00687 1.89926 A3 1.86307 -0.00322 0.00000 0.00367 0.00352 1.86658 A4 1.93981 -0.00058 0.00000 0.01444 0.01444 1.95425 A5 1.87759 0.00370 0.00000 -0.00375 -0.00392 1.87367 A6 1.85770 -0.00051 0.00000 0.00050 0.00052 1.85822 A7 1.71286 -0.01500 0.00000 0.03056 0.03014 1.74300 A8 1.95112 0.00265 0.00000 0.00199 0.00226 1.95338 A9 1.91153 0.01703 0.00000 0.01292 0.01225 1.92378 A10 2.09737 0.00444 0.00000 -0.06600 -0.06582 2.03155 A11 1.75184 -0.01606 0.00000 0.02845 0.02786 1.77970 A12 2.00825 0.00486 0.00000 0.00014 0.00016 2.00841 A13 2.02401 0.00087 0.00000 -0.00386 -0.00476 2.01926 A14 2.08119 -0.00050 0.00000 0.01700 0.01647 2.09765 A15 2.05177 0.00552 0.00000 0.01717 0.01662 2.06839 A16 1.88050 0.01100 0.00000 0.02445 0.02467 1.90517 A17 1.69073 0.00926 0.00000 0.02345 0.02304 1.71377 A18 1.47908 0.05672 0.00000 0.11518 0.11506 1.59414 A19 1.64756 0.00974 0.00000 0.00706 0.00653 1.65409 A20 1.54099 0.01622 0.00000 0.04659 0.04633 1.58732 A21 1.74470 -0.00109 0.00000 -0.01167 -0.01182 1.73287 A22 2.18343 -0.03926 0.00000 0.01440 0.01439 2.19782 A23 1.89458 -0.00603 0.00000 -0.04322 -0.04319 1.85138 A24 1.91188 0.01637 0.00000 0.01706 0.01691 1.92879 A25 1.96424 0.00472 0.00000 0.01033 0.00968 1.97392 A26 1.77001 0.02641 0.00000 0.01375 0.01378 1.78379 A27 2.09720 0.01096 0.00000 0.01485 0.01477 2.11197 A28 1.94740 -0.01965 0.00000 -0.01075 -0.01081 1.93658 A29 2.03142 0.00895 0.00000 0.01223 0.01213 2.04355 A30 2.00724 0.01566 0.00000 0.02466 0.02453 2.03176 A31 2.09720 -0.01041 0.00000 -0.01836 -0.01830 2.07890 A32 2.16921 -0.00366 0.00000 -0.00361 -0.00371 2.16550 A33 2.00734 0.00228 0.00000 0.00763 0.00771 2.01505 A34 2.11090 0.00134 0.00000 0.00296 0.00292 2.11382 A35 2.16492 -0.00358 0.00000 -0.01055 -0.01060 2.15431 A36 2.33970 0.00304 0.00000 -0.00238 -0.00238 2.33732 A37 1.91813 -0.00505 0.00000 -0.00182 -0.00184 1.91629 A38 2.02513 0.00212 0.00000 0.00427 0.00428 2.02941 A39 2.38920 -0.00468 0.00000 -0.00009 -0.00020 2.38901 A40 1.84415 0.00984 0.00000 0.00941 0.00934 1.85349 A41 2.02917 -0.00239 0.00000 -0.00437 -0.00450 2.02467 A42 1.89308 -0.00756 0.00000 -0.00577 -0.00577 1.88731 A43 3.35958 0.06772 0.00000 0.13963 0.13973 3.49931 A44 3.02751 -0.03443 0.00000 -0.08578 -0.08583 2.94169 D1 -0.84089 0.00563 0.00000 -0.06365 -0.06372 -0.90462 D2 -3.06013 0.00826 0.00000 -0.00537 -0.00540 -3.06553 D3 0.97608 -0.01381 0.00000 -0.01739 -0.01734 0.95874 D4 1.35543 0.00589 0.00000 -0.05425 -0.05431 1.30112 D5 -0.86380 0.00852 0.00000 0.00403 0.00400 -0.85980 D6 -3.11078 -0.01355 0.00000 -0.00799 -0.00793 -3.11871 D7 -2.93261 0.00656 0.00000 -0.04849 -0.04858 -2.98119 D8 1.13134 0.00918 0.00000 0.00979 0.00973 1.14108 D9 -1.11563 -0.01289 0.00000 -0.00224 -0.00220 -1.11783 D10 -0.28827 0.01405 0.00000 0.00127 0.00125 -0.28702 D11 -1.97902 -0.00117 0.00000 -0.01804 -0.01825 -1.99727 D12 -2.46036 0.01055 0.00000 -0.00385 -0.00379 -2.46415 D13 2.13208 -0.00467 0.00000 -0.02316 -0.02329 2.10879 D14 1.79555 0.00932 0.00000 -0.01010 -0.00997 1.78559 D15 0.10481 -0.00591 0.00000 -0.02941 -0.02947 0.07534 D16 -1.13529 0.00844 0.00000 -0.00690 -0.00630 -1.14159 D17 1.00429 0.00431 0.00000 0.01521 0.01561 1.01989 D18 3.08834 0.00594 0.00000 0.00337 0.00356 3.09190 D19 0.97875 0.00262 0.00000 -0.01517 -0.01507 0.96367 D20 3.11832 -0.00151 0.00000 0.00694 0.00683 3.12515 D21 -1.08081 0.00012 0.00000 -0.00491 -0.00522 -1.08603 D22 -3.08442 -0.00185 0.00000 -0.03456 -0.03464 -3.11906 D23 -0.94484 -0.00598 0.00000 -0.01245 -0.01274 -0.95758 D24 1.13921 -0.00435 0.00000 -0.02430 -0.02479 1.11443 D25 -0.89890 0.00952 0.00000 0.01031 0.01014 -0.88876 D26 2.23458 0.01536 0.00000 0.01502 0.01500 2.24958 D27 0.89128 -0.00884 0.00000 0.05868 0.05873 0.95001 D28 -2.25843 -0.00300 0.00000 0.06339 0.06359 -2.19484 D29 -3.11399 -0.01244 0.00000 -0.00351 -0.00366 -3.11765 D30 0.01949 -0.00660 0.00000 0.00120 0.00119 0.02068 D31 -3.09621 -0.01693 0.00000 -0.05166 -0.05148 3.13550 D32 0.15946 0.01751 0.00000 0.03412 0.03435 0.19381 D33 -1.37423 -0.00247 0.00000 -0.02140 -0.02129 -1.39552 D34 -0.48536 -0.00388 0.00000 0.01179 0.01173 -0.47364 D35 2.77031 0.03056 0.00000 0.09757 0.09755 2.86786 D36 1.23661 0.01058 0.00000 0.04205 0.04192 1.27853 D37 -2.39166 -0.01317 0.00000 -0.03736 -0.03747 -2.42913 D38 0.60817 -0.00164 0.00000 -0.01766 -0.01759 0.59059 D39 0.21089 -0.00133 0.00000 0.02082 0.02113 0.23202 D40 -3.07246 0.01019 0.00000 0.04052 0.04101 -3.03145 D41 -1.93806 0.00953 0.00000 0.00435 0.00429 -1.93377 D42 1.87539 0.00665 0.00000 -0.02245 -0.02258 1.85282 D43 0.12645 -0.00653 0.00000 0.01555 0.01561 0.14206 D44 -2.34328 -0.00941 0.00000 -0.01125 -0.01126 -2.35454 D45 2.20553 0.01960 0.00000 0.04183 0.04187 2.24740 D46 -0.26420 0.01672 0.00000 0.01502 0.01500 -0.24920 D47 0.95577 0.01548 0.00000 -0.01269 -0.01277 0.94300 D48 -2.21021 0.02124 0.00000 -0.00894 -0.00905 -2.21926 D49 -0.95865 0.01778 0.00000 0.02028 0.02041 -0.93824 D50 2.15856 0.02354 0.00000 0.02403 0.02413 2.18269 D51 -2.99991 -0.01842 0.00000 -0.01198 -0.01204 -3.01195 D52 0.11730 -0.01266 0.00000 -0.00823 -0.00832 0.10898 D53 -3.05764 0.00292 0.00000 0.01278 0.01282 -3.04482 D54 0.32120 -0.01306 0.00000 -0.01504 -0.01504 0.30616 D55 0.72845 -0.00125 0.00000 -0.01447 -0.01446 0.71399 D56 -2.17590 -0.01723 0.00000 -0.04230 -0.04232 -2.21822 D57 0.13964 -0.00807 0.00000 0.00250 0.00273 0.14237 D58 -2.99355 -0.01414 0.00000 -0.00245 -0.00233 -2.99588 D59 3.12564 0.00613 0.00000 0.02634 0.02649 -3.13105 D60 -0.00755 0.00006 0.00000 0.02139 0.02143 0.01388 D61 0.07182 0.00914 0.00000 0.00099 0.00098 0.07280 D62 -3.08928 0.01378 0.00000 0.00390 0.00389 -3.08539 D63 -0.22885 0.00066 0.00000 0.00712 0.00715 -0.22170 D64 3.09281 -0.01068 0.00000 -0.01421 -0.01417 3.07864 Item Value Threshold Converged? Maximum Force 0.067718 0.000450 NO RMS Force 0.014547 0.000300 NO Maximum Displacement 0.199948 0.001800 NO RMS Displacement 0.058367 0.001200 NO Predicted change in Energy=-3.740640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.502756 1.040362 -0.449960 2 6 0 1.268738 1.586489 0.235882 3 6 0 1.571309 -1.067968 0.456393 4 6 0 2.568798 -0.469196 -0.531156 5 1 0 2.597595 1.520244 -1.461351 6 1 0 3.390074 1.383156 0.150045 7 1 0 2.728463 -1.464067 -1.013389 8 1 0 3.493012 -0.631635 0.154457 9 6 0 -0.371579 0.463937 -0.946862 10 1 0 -0.213386 0.918037 -1.947618 11 6 0 -0.502281 -0.933358 -1.054388 12 1 0 -0.312292 -1.451381 -2.013192 13 1 0 1.525830 -2.175423 0.481798 14 1 0 1.231409 2.695410 0.200401 15 6 0 1.212399 -0.369304 1.587391 16 1 0 1.119107 -0.952357 2.512167 17 6 0 1.136730 1.021856 1.529960 18 1 0 0.989050 1.655564 2.412046 19 6 0 -1.684481 0.859570 -0.318376 20 6 0 -1.612061 -1.414281 -0.251897 21 8 0 -2.219537 1.928570 -0.079656 22 8 0 -2.082528 -2.495088 0.059394 23 8 0 -2.412048 -0.289864 0.025845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513749 0.000000 3 C 2.476717 2.680731 0.000000 4 C 1.513182 2.550362 1.526030 0.000000 5 H 1.123474 2.156583 3.380806 2.196352 0.000000 6 H 1.124653 2.132787 3.067534 2.137694 1.800948 7 H 2.576929 3.605187 1.912109 1.117054 3.020581 8 H 2.035068 3.142309 1.993614 1.162164 2.836053 9 C 2.973379 2.312930 2.844411 3.112775 3.193192 10 H 3.104089 2.722350 3.592857 3.416332 2.915599 11 C 3.645704 3.339302 2.569116 3.149722 3.974294 12 H 4.071483 4.097151 3.129506 3.385528 4.195536 13 H 3.487668 3.778697 1.108680 2.241667 4.310738 14 H 2.185973 1.110116 3.787357 3.512623 2.451306 15 C 2.793381 2.377999 1.376990 2.517546 3.844996 16 H 3.828787 3.413152 2.108093 3.405417 4.908007 17 C 2.405505 1.418053 2.389302 2.919290 3.366075 18 H 3.295581 2.195150 3.403120 3.958870 4.196300 19 C 4.193204 3.091458 3.862103 4.461085 4.480966 20 C 4.795438 4.188264 3.279551 4.295435 5.272136 21 O 4.819346 3.519182 4.861800 5.374131 5.027979 22 O 5.812374 5.284071 3.942690 5.107625 6.351308 23 O 5.113823 4.136786 4.081415 5.015101 5.530349 6 7 8 9 10 6 H 0.000000 7 H 3.146107 0.000000 8 H 2.017424 1.625221 0.000000 9 C 4.024699 3.651286 4.165123 0.000000 10 H 4.195407 3.898933 4.534048 1.110290 0.000000 11 C 4.686932 3.274301 4.185059 1.407508 2.075809 12 H 5.140205 3.200931 4.455449 2.192947 2.372388 13 H 4.030999 2.046445 2.521951 3.550697 4.300747 14 H 2.526733 4.584289 4.023207 2.977458 3.140138 15 C 3.143143 3.203281 2.706162 3.102534 4.023232 16 H 4.023871 3.909146 3.361113 4.024043 5.016333 17 C 2.666883 3.896415 3.190315 2.953120 3.731908 18 H 3.309950 4.948865 4.074042 3.814912 4.582190 19 C 5.122955 5.035515 5.408669 1.508387 2.195898 20 C 5.745308 4.407097 5.180679 2.355733 3.204914 21 O 5.640742 6.071618 6.264398 2.512398 2.921489 22 O 6.708083 5.035823 5.879468 3.563107 4.378495 23 O 6.039788 5.374348 5.916340 2.382831 3.191817 11 12 13 14 15 11 C 0.000000 12 H 1.106232 0.000000 13 H 2.831224 3.182436 0.000000 14 H 4.212854 4.947613 4.887830 0.000000 15 C 3.199576 4.057064 2.140710 3.364012 0.000000 16 H 3.917854 4.772505 2.404935 4.320079 1.097208 17 C 3.631539 4.557465 3.387127 2.139503 1.394400 18 H 4.576325 5.561414 4.323245 2.455889 2.197734 19 C 2.270220 3.177389 4.489717 3.484516 3.678858 20 C 1.451513 2.189278 3.311194 5.017913 3.528815 21 O 3.477025 4.335921 5.584421 3.546195 4.453926 22 O 2.485295 2.918678 3.647034 6.159816 4.208358 23 O 2.286525 3.148932 4.389773 4.713502 3.947322 16 17 18 19 20 16 H 0.000000 17 C 2.205121 0.000000 18 H 2.613081 1.096117 0.000000 19 C 4.376661 3.376672 3.903406 0.000000 20 C 3.913145 4.082356 4.825590 2.275975 0.000000 21 O 5.115060 3.831125 4.071627 1.219029 3.401962 22 O 4.318169 4.989497 5.674282 3.399248 1.219174 23 O 4.369182 4.071460 4.587604 1.403225 1.407634 21 22 23 21 O 0.000000 22 O 4.427963 0.000000 23 O 2.229268 2.229961 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 2.621751 0.446667 -0.736364 2 6 0 1.620014 1.265883 0.049031 3 6 0 1.334650 -1.385592 0.322089 4 6 0 2.335681 -1.038692 -0.776258 5 1 0 2.719056 0.883797 -1.766725 6 1 0 3.620108 0.582697 -0.236738 7 1 0 2.215901 -2.047698 -1.240338 8 1 0 3.264131 -1.402240 -0.179234 9 6 0 -0.343753 0.537890 -0.932443 10 1 0 -0.189829 0.935538 -1.957591 11 6 0 -0.797675 -0.793459 -0.982871 12 1 0 -0.828755 -1.349117 -1.938919 13 1 0 1.042465 -2.453136 0.386502 14 1 0 1.831289 2.353684 -0.017381 15 6 0 1.260569 -0.614065 1.460227 16 1 0 1.132566 -1.152706 2.407510 17 6 0 1.496363 0.757080 1.366871 18 1 0 1.586789 1.415062 2.238854 19 6 0 -1.461826 1.228137 -0.191698 20 6 0 -1.899682 -1.001517 -0.061359 21 8 0 -1.713744 2.393030 0.064412 22 8 0 -2.568337 -1.943678 0.328024 23 8 0 -2.391703 0.278162 0.257652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625238 0.6975938 0.5608393 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 454.7223003262 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000057 0.002240 -0.007203 Ang= -0.86 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) = 0.855552736712E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0018 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 -0.022495644 -0.000449213 -0.055528114 2 6 0.039281273 -0.007432554 0.042965382 3 6 0.004668453 -0.003907193 0.003731653 4 6 -0.006324938 -0.034184053 0.099658420 5 1 -0.000415741 -0.002357250 -0.000582997 6 1 -0.000215373 0.002340324 -0.000011059 7 1 0.000514347 0.026660536 -0.058164291 8 1 0.007276305 0.000546805 -0.005273702 9 6 -0.045561353 -0.018774021 -0.037912648 10 1 0.021255386 0.017073062 0.014545835 11 6 0.039230892 0.016716002 -0.011590370 12 1 0.018273682 -0.006350965 0.014884804 13 1 -0.004557529 0.003890843 -0.003449674 14 1 -0.015052244 -0.005903586 -0.011861044 15 6 0.011673712 -0.021844009 -0.001611697 16 1 -0.012736609 0.003632306 0.004739395 17 6 -0.010689894 0.020488916 -0.031255127 18 1 -0.011467559 -0.002084033 0.000513511 19 6 0.012248318 0.014794620 0.019063243 20 6 -0.017930875 -0.006803875 0.000794788 21 8 -0.001906848 0.000830362 -0.001701414 22 8 0.001984341 -0.001909984 0.004401446 23 8 -0.007052102 0.005026960 0.013643658 ------------------------------------------------------------------- Cartesian Forces: Max 0.099658420 RMS 0.022226823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056258547 RMS 0.012563718 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.44002 -0.00312 0.00083 0.00468 0.00732 Eigenvalues --- 0.00761 0.00958 0.01059 0.01319 0.01523 Eigenvalues --- 0.01988 0.02167 0.02199 0.02429 0.02884 Eigenvalues --- 0.02909 0.03339 0.03652 0.04036 0.04281 Eigenvalues --- 0.04654 0.05267 0.05551 0.06009 0.07148 Eigenvalues --- 0.08339 0.08458 0.08721 0.10069 0.10322 Eigenvalues --- 0.10615 0.11250 0.12549 0.13368 0.14810 Eigenvalues --- 0.17092 0.18612 0.19285 0.21473 0.25511 Eigenvalues --- 0.27211 0.28189 0.29596 0.31275 0.31577 Eigenvalues --- 0.31909 0.32242 0.32547 0.33772 0.35795 Eigenvalues --- 0.36197 0.36808 0.37089 0.38884 0.41311 Eigenvalues --- 0.42705 0.42999 0.49732 0.52759 0.67294 Eigenvalues --- 0.78857 1.19046 1.20307 Eigenvectors required to have negative eigenvalues: R5 A22 D48 D27 D1 1 -0.52782 -0.34302 0.22744 -0.21712 0.21691 A10 D47 D28 A23 D7 1 0.18830 0.18075 -0.17744 0.16965 0.15941 RFO step: Lambda0=7.947228167D-03 Lambda=-1.01340310D-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)= 0.05220721 RMS(Int)= 0.00230135 Iteration 2 RMS(Cart)= 0.00241219 RMS(Int)= 0.00060479 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00060479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86057 -0.00950 0.00000 -0.01251 -0.01243 2.84814 R2 2.85950 -0.00088 0.00000 -0.00402 -0.00404 2.85546 R3 2.12306 -0.00052 0.00000 -0.00097 -0.00097 2.12209 R4 2.12529 0.00054 0.00000 0.00265 0.00265 2.12793 R5 4.37081 -0.03281 0.00000 0.18617 0.18617 4.55698 R6 2.09782 -0.00501 0.00000 -0.00485 -0.00485 2.09296 R7 2.67973 -0.01943 0.00000 -0.03873 -0.03864 2.64109 R8 2.88378 -0.00162 0.00000 0.00165 0.00154 2.88532 R9 2.09510 -0.00378 0.00000 -0.00351 -0.00351 2.09159 R10 2.60213 0.00231 0.00000 -0.01351 -0.01357 2.58856 R11 2.11093 0.00144 0.00000 -0.00569 -0.00569 2.10523 R12 2.19617 0.00260 0.00000 -0.01225 -0.01225 2.18392 R13 2.09814 -0.00310 0.00000 -0.00960 -0.00960 2.08854 R14 2.65980 -0.01512 0.00000 -0.02718 -0.02693 2.63287 R15 2.85044 0.00297 0.00000 -0.01042 -0.01013 2.84031 R16 2.09047 -0.00679 0.00000 -0.00639 -0.00639 2.08408 R17 2.74296 0.02505 0.00000 0.02598 0.02594 2.76890 R18 2.07342 0.00315 0.00000 0.00057 0.00057 2.07400 R19 2.63503 0.02440 0.00000 0.03129 0.03133 2.66636 R20 2.07136 0.00075 0.00000 0.00139 0.00139 2.07275 R21 2.30363 0.00123 0.00000 -0.00154 -0.00154 2.30209 R22 2.65171 0.00449 0.00000 0.00675 0.00664 2.65835 R23 2.30391 0.00205 0.00000 -0.00155 -0.00155 2.30236 R24 2.66004 0.01345 0.00000 -0.00002 -0.00042 2.65962 A1 2.00403 -0.00460 0.00000 0.00532 0.00508 2.00910 A2 1.89926 0.00582 0.00000 0.00847 0.00842 1.90768 A3 1.86658 -0.00340 0.00000 -0.01283 -0.01272 1.85386 A4 1.95425 -0.00115 0.00000 0.00406 0.00403 1.95828 A5 1.87367 0.00383 0.00000 -0.00628 -0.00623 1.86744 A6 1.85822 -0.00045 0.00000 -0.00037 -0.00035 1.85787 A7 1.74300 -0.01431 0.00000 -0.04288 -0.04236 1.70064 A8 1.95338 0.00216 0.00000 0.01549 0.01413 1.96751 A9 1.92378 0.01649 0.00000 0.03555 0.03387 1.95765 A10 2.03155 0.00411 0.00000 -0.00503 -0.00479 2.02676 A11 1.77970 -0.01556 0.00000 -0.04040 -0.03959 1.74011 A12 2.00841 0.00445 0.00000 0.02634 0.02507 2.03349 A13 2.01926 0.00189 0.00000 -0.00313 -0.00301 2.01625 A14 2.09765 -0.00148 0.00000 -0.00011 -0.00059 2.09706 A15 2.06839 0.00449 0.00000 0.01211 0.01223 2.08062 A16 1.90517 0.00917 0.00000 0.01668 0.01627 1.92144 A17 1.71377 0.00767 0.00000 0.02767 0.02676 1.74054 A18 1.59414 0.04708 0.00000 0.07273 0.07283 1.66697 A19 1.65409 0.00953 0.00000 0.02905 0.02845 1.68254 A20 1.58732 0.01361 0.00000 0.05308 0.05142 1.63875 A21 1.73287 -0.00158 0.00000 -0.05458 -0.05399 1.67888 A22 2.19782 -0.03497 0.00000 -0.06136 -0.06159 2.13623 A23 1.85138 -0.00452 0.00000 0.00229 0.00301 1.85439 A24 1.92879 0.01561 0.00000 0.05525 0.05197 1.98076 A25 1.97392 0.00412 0.00000 0.03674 0.03476 2.00868 A26 1.78379 0.02156 0.00000 0.02879 0.02807 1.81186 A27 2.11197 0.00956 0.00000 0.02544 0.02503 2.13701 A28 1.93658 -0.01562 0.00000 -0.01709 -0.01676 1.91982 A29 2.04355 0.00725 0.00000 0.01182 0.01164 2.05519 A30 2.03176 0.01269 0.00000 0.02443 0.02434 2.05611 A31 2.07890 -0.00711 0.00000 -0.00204 -0.00234 2.07656 A32 2.16550 -0.00426 0.00000 -0.01860 -0.01873 2.14677 A33 2.01505 0.00120 0.00000 0.01489 0.01489 2.02994 A34 2.11382 0.00177 0.00000 0.00548 0.00541 2.11922 A35 2.15431 -0.00295 0.00000 -0.02031 -0.02038 2.13394 A36 2.33732 0.00272 0.00000 0.00786 0.00764 2.34496 A37 1.91629 -0.00465 0.00000 -0.00872 -0.00829 1.90800 A38 2.02941 0.00201 0.00000 0.00090 0.00068 2.03009 A39 2.38901 -0.00368 0.00000 -0.00773 -0.00782 2.38118 A40 1.85349 0.00734 0.00000 0.00762 0.00742 1.86091 A41 2.02467 -0.00150 0.00000 0.00514 0.00509 2.02976 A42 1.88731 -0.00527 0.00000 -0.00336 -0.00362 1.88369 A43 3.49931 0.05626 0.00000 0.08940 0.08910 3.58842 A44 2.94169 -0.03093 0.00000 -0.10287 -0.10355 2.83813 D1 -0.90462 0.00538 0.00000 -0.01398 -0.01376 -0.91838 D2 -3.06553 0.00809 0.00000 0.01030 0.01047 -3.05506 D3 0.95874 -0.01324 0.00000 -0.06698 -0.06737 0.89138 D4 1.30112 0.00513 0.00000 0.00251 0.00273 1.30385 D5 -0.85980 0.00784 0.00000 0.02680 0.02697 -0.83283 D6 -3.11871 -0.01350 0.00000 -0.05048 -0.05087 3.11361 D7 -2.98119 0.00572 0.00000 -0.00037 -0.00015 -2.98135 D8 1.14108 0.00843 0.00000 0.02392 0.02408 1.16516 D9 -1.11783 -0.01291 0.00000 -0.05336 -0.05376 -1.17159 D10 -0.28702 0.01341 0.00000 0.03817 0.03807 -0.24895 D11 -1.99727 -0.00147 0.00000 -0.00660 -0.00667 -2.00394 D12 -2.46415 0.01015 0.00000 0.01884 0.01880 -2.44534 D13 2.10879 -0.00473 0.00000 -0.02593 -0.02594 2.08285 D14 1.78559 0.00900 0.00000 0.02087 0.02081 1.80640 D15 0.07534 -0.00588 0.00000 -0.02390 -0.02393 0.05141 D16 -1.14159 0.00725 0.00000 0.02946 0.02877 -1.11282 D17 1.01989 0.00385 0.00000 0.01192 0.01289 1.03278 D18 3.09190 0.00491 0.00000 0.01089 0.01171 3.10360 D19 0.96367 0.00221 0.00000 0.01673 0.01566 0.97933 D20 3.12515 -0.00119 0.00000 -0.00080 -0.00022 3.12493 D21 -1.08603 -0.00013 0.00000 -0.00184 -0.00140 -1.08743 D22 -3.11906 -0.00149 0.00000 0.01623 0.01483 -3.10423 D23 -0.95758 -0.00489 0.00000 -0.00131 -0.00105 -0.95863 D24 1.11443 -0.00383 0.00000 -0.00234 -0.00223 1.11219 D25 -0.88876 0.00901 0.00000 0.05495 0.05555 -0.83320 D26 2.24958 0.01481 0.00000 0.07176 0.07247 2.32205 D27 0.95001 -0.00847 0.00000 0.00084 0.00068 0.95069 D28 -2.19484 -0.00267 0.00000 0.01766 0.01760 -2.17725 D29 -3.11765 -0.01211 0.00000 -0.01936 -0.01981 -3.13747 D30 0.02068 -0.00632 0.00000 -0.00255 -0.00289 0.01778 D31 3.13550 -0.01515 0.00000 -0.01620 -0.01635 3.11915 D32 0.19381 0.01577 0.00000 0.08667 0.08720 0.28102 D33 -1.39552 -0.00208 0.00000 0.02656 0.02619 -1.36933 D34 -0.47364 -0.00295 0.00000 0.00685 0.00660 -0.46703 D35 2.86786 0.02797 0.00000 0.10973 0.11015 2.97802 D36 1.27853 0.01012 0.00000 0.04962 0.04914 1.32767 D37 -2.42913 -0.01330 0.00000 -0.04951 -0.04975 -2.47888 D38 0.59059 -0.00211 0.00000 -0.01814 -0.01803 0.57255 D39 0.23202 -0.00150 0.00000 -0.02992 -0.03011 0.20191 D40 -3.03145 0.00968 0.00000 0.00145 0.00161 -3.02984 D41 -1.93377 0.00923 0.00000 0.05304 0.05360 -1.88017 D42 1.85282 0.00567 0.00000 0.02042 0.02059 1.87341 D43 0.14206 -0.00593 0.00000 -0.02175 -0.02342 0.11865 D44 -2.35454 -0.00949 0.00000 -0.05437 -0.05643 -2.41097 D45 2.24740 0.01840 0.00000 0.06348 0.06439 2.31179 D46 -0.24920 0.01484 0.00000 0.03086 0.03138 -0.21782 D47 0.94300 0.01416 0.00000 0.02493 0.02492 0.96792 D48 -2.21926 0.01917 0.00000 0.02758 0.02731 -2.19195 D49 -0.93824 0.01665 0.00000 0.07155 0.07180 -0.86645 D50 2.18269 0.02166 0.00000 0.07420 0.07418 2.25687 D51 -3.01195 -0.01696 0.00000 -0.02927 -0.02974 -3.04169 D52 0.10898 -0.01195 0.00000 -0.02662 -0.02735 0.08163 D53 -3.04482 0.00269 0.00000 0.01016 0.01013 -3.03469 D54 0.30616 -0.01152 0.00000 -0.02366 -0.02386 0.28229 D55 0.71399 -0.00212 0.00000 -0.02717 -0.02728 0.68671 D56 -2.21822 -0.01633 0.00000 -0.06099 -0.06127 -2.27949 D57 0.14237 -0.00774 0.00000 -0.02325 -0.02301 0.11936 D58 -2.99588 -0.01369 0.00000 -0.04055 -0.04014 -3.03602 D59 -3.13105 0.00559 0.00000 0.01400 0.01372 -3.11734 D60 0.01388 -0.00037 0.00000 -0.00330 -0.00341 0.01047 D61 0.07280 0.00829 0.00000 0.01729 0.01723 0.09003 D62 -3.08539 0.01234 0.00000 0.01954 0.01926 -3.06614 D63 -0.22170 0.00052 0.00000 0.00194 0.00218 -0.21952 D64 3.07864 -0.00967 0.00000 -0.02181 -0.02201 3.05663 Item Value Threshold Converged? Maximum Force 0.056259 0.000450 NO RMS Force 0.012564 0.000300 NO Maximum Displacement 0.242976 0.001800 NO RMS Displacement 0.052252 0.001200 NO Predicted change in Energy=-3.765283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.508577 1.042521 -0.448420 2 6 0 1.318760 1.615573 0.277884 3 6 0 1.541396 -1.068166 0.451073 4 6 0 2.544963 -0.465909 -0.529433 5 1 0 2.593500 1.523927 -1.459397 6 1 0 3.417141 1.362851 0.134589 7 1 0 2.663169 -1.388904 -1.141966 8 1 0 3.487109 -0.672929 0.107042 9 6 0 -0.392976 0.456995 -0.964188 10 1 0 -0.171342 0.927072 -1.939580 11 6 0 -0.462437 -0.933377 -1.020820 12 1 0 -0.202006 -1.502232 -1.929036 13 1 0 1.477806 -2.173159 0.449885 14 1 0 1.285514 2.721924 0.238551 15 6 0 1.183799 -0.379194 1.579708 16 1 0 1.032075 -0.952677 2.503088 17 6 0 1.135491 1.030204 1.533691 18 1 0 0.951480 1.639273 2.427146 19 6 0 -1.703864 0.856931 -0.347174 20 6 0 -1.589105 -1.412009 -0.215553 21 8 0 -2.252020 1.922500 -0.127789 22 8 0 -2.024996 -2.493359 0.138103 23 8 0 -2.416959 -0.298578 0.020534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507172 0.000000 3 C 2.489885 2.698521 0.000000 4 C 1.511042 2.547136 1.526844 0.000000 5 H 1.122960 2.156735 3.387590 2.196961 0.000000 6 H 1.126055 2.118397 3.086815 2.132131 1.801422 7 H 2.533126 3.584730 1.974594 1.114041 2.930904 8 H 2.051544 3.157240 2.015036 1.155680 2.842260 9 C 3.004640 2.411449 2.840929 3.110024 3.209769 10 H 3.069014 2.758910 3.553825 3.362622 2.869000 11 C 3.613687 3.369931 2.489977 3.082928 3.945814 12 H 4.001906 4.111439 2.982077 3.252490 4.146451 13 H 3.494285 3.795967 1.106821 2.238881 4.307966 14 H 2.188197 1.107549 3.804658 3.512591 2.455413 15 C 2.808845 2.385803 1.369808 2.511726 3.852959 16 H 3.856458 3.410224 2.117430 3.423734 4.926754 17 C 2.411281 1.397603 2.395826 2.912293 3.365729 18 H 3.324085 2.180547 3.403394 3.963880 4.220753 19 C 4.217742 3.178442 3.856800 4.453724 4.488793 20 C 4.782252 4.226750 3.219108 4.252546 5.259378 21 O 4.851849 3.606833 4.865097 5.373720 5.040943 22 O 5.779251 5.299393 3.853346 5.043876 6.326224 23 O 5.126340 4.205448 4.055392 4.995111 5.533210 6 7 8 9 10 6 H 0.000000 7 H 3.125735 0.000000 8 H 2.037168 1.658770 0.000000 9 C 4.067539 3.574768 4.180828 0.000000 10 H 4.167647 3.746249 4.486973 1.105208 0.000000 11 C 4.653897 3.160949 4.115680 1.393257 2.095263 12 H 5.056231 2.973474 4.294522 2.192253 2.429521 13 H 4.045218 2.134041 2.530915 3.523796 4.247430 14 H 2.530163 4.550018 4.048375 3.064932 3.176188 15 C 3.179765 3.258153 2.749593 3.107546 3.991006 16 H 4.081666 4.017111 3.441872 4.004990 4.971817 17 C 2.697048 3.917273 3.235135 2.983987 3.712420 18 H 3.378122 4.983803 4.142291 3.834904 4.564675 19 C 5.168437 4.974580 5.430744 1.503025 2.211177 20 C 5.734540 4.352081 5.139869 2.341870 3.233207 21 O 5.702756 6.012739 6.303094 2.510640 2.933033 22 O 6.669874 4.983703 5.805018 3.547270 4.410460 23 O 6.067130 5.324276 5.916556 2.374252 3.222896 11 12 13 14 15 11 C 0.000000 12 H 1.102850 0.000000 13 H 2.732138 2.988507 0.000000 14 H 4.242943 4.975403 4.903414 0.000000 15 C 3.127292 3.936109 2.140385 3.380234 0.000000 16 H 3.827775 4.633431 2.429793 4.323777 1.097512 17 C 3.596464 4.493619 3.399022 2.135839 1.410977 18 H 4.528373 5.493260 4.326802 2.464480 2.201439 19 C 2.280381 3.213023 4.465397 3.571785 3.685034 20 C 1.465238 2.206401 3.229257 5.055595 3.461021 21 O 3.486565 4.379022 5.569535 3.645192 4.474169 22 O 2.493640 2.928940 3.531198 6.178086 4.104179 23 O 2.303810 3.186789 4.343684 4.783227 3.924663 16 17 18 19 20 16 H 0.000000 17 C 2.209580 0.000000 18 H 2.594314 1.096853 0.000000 19 C 4.345576 3.410222 3.919154 0.000000 20 C 3.804284 4.055575 4.769566 2.275650 0.000000 21 O 5.096414 3.877104 4.107350 1.218212 3.400898 22 O 4.160834 4.934759 5.583706 3.400450 1.218356 23 O 4.299622 4.083529 4.570933 1.406738 1.407412 21 22 23 21 O 0.000000 22 O 4.429678 0.000000 23 O 2.232127 2.232604 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 2.630969 0.463206 -0.713440 2 6 0 1.676308 1.281780 0.117300 3 6 0 1.301916 -1.384679 0.295749 4 6 0 2.317500 -1.013363 -0.782197 5 1 0 2.725762 0.924780 -1.732755 6 1 0 3.639756 0.563054 -0.223156 7 1 0 2.165036 -1.931947 -1.393791 8 1 0 3.244716 -1.435400 -0.236532 9 6 0 -0.363434 0.554675 -0.943764 10 1 0 -0.135278 0.973899 -1.940599 11 6 0 -0.750502 -0.783263 -0.979346 12 1 0 -0.713210 -1.385573 -1.902443 13 1 0 0.990343 -2.446618 0.311888 14 1 0 1.890449 2.367403 0.070060 15 6 0 1.218595 -0.645993 1.446303 16 1 0 1.029877 -1.181130 2.385742 17 6 0 1.486010 0.738298 1.390763 18 1 0 1.530488 1.362679 2.291461 19 6 0 -1.485021 1.233267 -0.208484 20 6 0 -1.874179 -1.004287 -0.065332 21 8 0 -1.754609 2.392504 0.051388 22 8 0 -2.507504 -1.963215 0.339326 23 8 0 -2.402502 0.264588 0.237389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574600 0.7015402 0.5627818 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 454.8898265300 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005591 0.002855 -0.002202 Ang= -0.76 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) = 0.492415141275E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0011 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 -0.020815336 0.000010506 -0.049055511 2 6 0.039823228 -0.004162535 0.039483698 3 6 0.012137880 -0.002996414 0.002779735 4 6 -0.006448513 -0.036151674 0.085198413 5 1 -0.000687789 -0.002626107 -0.000796220 6 1 0.000028159 0.002752028 -0.000376702 7 1 -0.002475856 0.028576834 -0.046003641 8 1 0.005477663 -0.000270601 -0.004774051 9 6 -0.040938246 -0.018929007 -0.039362891 10 1 0.019498270 0.016384865 0.014574086 11 6 0.022974730 0.013314929 -0.010102016 12 1 0.017130965 -0.005209747 0.014462047 13 1 -0.003350609 0.003397779 -0.003112071 14 1 -0.013687051 -0.004279602 -0.010761807 15 6 0.010098645 -0.013103483 -0.001706830 16 1 -0.011714737 0.003573607 0.002966646 17 6 -0.009626458 0.011876023 -0.023532356 18 1 -0.011108052 -0.002048004 -0.000195842 19 6 0.011015536 0.011903669 0.018049337 20 6 -0.012786327 -0.005255968 -0.000434291 21 8 -0.001947472 0.000818136 -0.001909104 22 8 0.001462180 -0.001629265 0.003425671 23 8 -0.004060811 0.004054034 0.011183700 ------------------------------------------------------------------- Cartesian Forces: Max 0.085198413 RMS 0.019497223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045965704 RMS 0.010064643 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 --- -0.43850 0.00081 0.00208 0.00635 0.00737 Eigenvalues --- 0.00945 0.00963 0.01099 0.01314 0.01580 Eigenvalues --- 0.02076 0.02189 0.02360 0.02424 0.02872 Eigenvalues --- 0.03040 0.03328 0.03658 0.04032 0.04272 Eigenvalues --- 0.04623 0.05238 0.05598 0.05974 0.07069 Eigenvalues --- 0.08311 0.08456 0.08723 0.10115 0.10333 Eigenvalues --- 0.10569 0.11238 0.12515 0.13348 0.14779 Eigenvalues --- 0.17055 0.18589 0.19245 0.21403 0.25603 Eigenvalues --- 0.27430 0.28174 0.29591 0.31274 0.31578 Eigenvalues --- 0.31903 0.32239 0.32545 0.33892 0.35787 Eigenvalues --- 0.36193 0.36910 0.37086 0.38916 0.41333 Eigenvalues --- 0.42676 0.42979 0.49741 0.52753 0.67285 Eigenvalues --- 0.78877 1.19045 1.20313 Eigenvectors required to have negative eigenvalues: R5 A22 D48 D1 D27 1 -0.52887 -0.34461 0.22712 0.21948 -0.21920 A10 D47 D28 A23 D7 1 0.18905 0.18230 -0.17849 0.17326 0.16052 RFO step: Lambda0=3.568823374D-03 Lambda=-8.04772656D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.04499535 RMS(Int)= 0.00288868 Iteration 2 RMS(Cart)= 0.00289689 RMS(Int)= 0.00074554 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00074552 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84814 -0.00692 0.00000 -0.01331 -0.01348 2.83467 R2 2.85546 -0.00029 0.00000 -0.00050 -0.00047 2.85499 R3 2.12209 -0.00046 0.00000 -0.00238 -0.00238 2.11971 R4 2.12793 0.00061 0.00000 0.00263 0.00263 2.13056 R5 4.55698 -0.02128 0.00000 0.04998 0.04998 4.60696 R6 2.09296 -0.00348 0.00000 -0.00527 -0.00527 2.08770 R7 2.64109 -0.01316 0.00000 -0.03139 -0.03145 2.60964 R8 2.88532 -0.00712 0.00000 -0.04079 -0.04062 2.84470 R9 2.09159 -0.00320 0.00000 -0.00590 -0.00590 2.08569 R10 2.58856 0.00215 0.00000 -0.01338 -0.01332 2.57525 R11 2.10523 0.00136 0.00000 -0.00286 -0.00286 2.10238 R12 2.18392 0.00188 0.00000 -0.00719 -0.00719 2.17673 R13 2.08854 -0.00198 0.00000 -0.00856 -0.00856 2.07997 R14 2.63287 -0.00988 0.00000 -0.02577 -0.02529 2.60758 R15 2.84031 0.00246 0.00000 -0.00391 -0.00348 2.83682 R16 2.08408 -0.00518 0.00000 -0.01002 -0.01002 2.07407 R17 2.76890 0.01770 0.00000 0.02316 0.02307 2.79197 R18 2.07400 0.00225 0.00000 0.00081 0.00081 2.07480 R19 2.66636 0.01579 0.00000 0.02961 0.02958 2.69594 R20 2.07275 0.00057 0.00000 0.00157 0.00157 2.07432 R21 2.30209 0.00125 0.00000 -0.00028 -0.00028 2.30181 R22 2.65835 0.00314 0.00000 0.00231 0.00208 2.66043 R23 2.30236 0.00192 0.00000 -0.00057 -0.00057 2.30179 R24 2.65962 0.00952 0.00000 0.00429 0.00369 2.66331 A1 2.00910 -0.00420 0.00000 -0.00920 -0.00977 1.99933 A2 1.90768 0.00472 0.00000 0.01262 0.01291 1.92059 A3 1.85386 -0.00240 0.00000 -0.00764 -0.00770 1.84616 A4 1.95828 -0.00010 0.00000 0.00868 0.00877 1.96705 A5 1.86744 0.00244 0.00000 -0.00504 -0.00492 1.86252 A6 1.85787 -0.00045 0.00000 -0.00044 -0.00046 1.85741 A7 1.70064 -0.01022 0.00000 -0.01858 -0.01836 1.68229 A8 1.96751 0.00172 0.00000 0.01565 0.01388 1.98139 A9 1.95765 0.01200 0.00000 0.03533 0.03418 1.99183 A10 2.02676 0.00029 0.00000 -0.05234 -0.05214 1.97462 A11 1.74011 -0.01088 0.00000 -0.01602 -0.01545 1.72466 A12 2.03349 0.00368 0.00000 0.02295 0.02111 2.05460 A13 2.01625 0.00071 0.00000 0.00000 -0.00081 2.01544 A14 2.09706 -0.00041 0.00000 0.00797 0.00736 2.10442 A15 2.08062 0.00407 0.00000 0.01893 0.01829 2.09891 A16 1.92144 0.00802 0.00000 0.02954 0.02943 1.95087 A17 1.74054 0.00614 0.00000 0.02961 0.02788 1.76842 A18 1.66697 0.03794 0.00000 0.12200 0.12176 1.78874 A19 1.68254 0.00693 0.00000 0.02602 0.02492 1.70745 A20 1.63875 0.01095 0.00000 0.05872 0.05529 1.69404 A21 1.67888 -0.00366 0.00000 -0.05914 -0.05780 1.62109 A22 2.13623 -0.02588 0.00000 -0.03540 -0.03527 2.10096 A23 1.85439 -0.00392 0.00000 -0.03244 -0.03232 1.82207 A24 1.98076 0.01230 0.00000 0.06037 0.05763 2.03838 A25 2.00868 0.00327 0.00000 0.03475 0.03108 2.03976 A26 1.81186 0.01541 0.00000 0.02692 0.02556 1.83742 A27 2.13701 0.00793 0.00000 0.03095 0.03009 2.16710 A28 1.91982 -0.01133 0.00000 -0.01658 -0.01601 1.90380 A29 2.05519 0.00570 0.00000 0.01675 0.01591 2.07110 A30 2.05611 0.01009 0.00000 0.03153 0.03133 2.08744 A31 2.07656 -0.00530 0.00000 -0.00837 -0.00880 2.06776 A32 2.14677 -0.00397 0.00000 -0.01957 -0.01980 2.12697 A33 2.02994 0.00136 0.00000 0.01436 0.01410 2.04404 A34 2.11922 0.00162 0.00000 0.00634 0.00640 2.12562 A35 2.13394 -0.00303 0.00000 -0.02091 -0.02083 2.11310 A36 2.34496 0.00198 0.00000 0.00449 0.00411 2.34908 A37 1.90800 -0.00328 0.00000 -0.00676 -0.00602 1.90198 A38 2.03009 0.00134 0.00000 0.00235 0.00198 2.03207 A39 2.38118 -0.00295 0.00000 -0.00579 -0.00606 2.37513 A40 1.86091 0.00545 0.00000 0.00988 0.00956 1.87047 A41 2.02976 -0.00094 0.00000 0.00213 0.00188 2.03165 A42 1.88369 -0.00382 0.00000 -0.00539 -0.00568 1.87801 A43 3.58842 0.04597 0.00000 0.15154 0.15119 3.73961 A44 2.83813 -0.02740 0.00000 -0.12520 -0.12643 2.71171 D1 -0.91838 0.00129 0.00000 -0.05380 -0.05367 -0.97204 D2 -3.05506 0.00615 0.00000 0.01125 0.01160 -3.04346 D3 0.89138 -0.01253 0.00000 -0.07163 -0.07173 0.81965 D4 1.30385 0.00185 0.00000 -0.03850 -0.03845 1.26540 D5 -0.83283 0.00671 0.00000 0.02656 0.02681 -0.80602 D6 3.11361 -0.01197 0.00000 -0.05633 -0.05652 3.05709 D7 -2.98135 0.00234 0.00000 -0.03692 -0.03685 -3.01819 D8 1.16516 0.00720 0.00000 0.02814 0.02842 1.19357 D9 -1.17159 -0.01148 0.00000 -0.05475 -0.05491 -1.22650 D10 -0.24895 0.01056 0.00000 0.03572 0.03583 -0.21312 D11 -2.00394 -0.00144 0.00000 -0.01183 -0.01165 -2.01560 D12 -2.44534 0.00763 0.00000 0.01835 0.01846 -2.42688 D13 2.08285 -0.00437 0.00000 -0.02920 -0.02902 2.05383 D14 1.80640 0.00674 0.00000 0.01722 0.01726 1.82366 D15 0.05141 -0.00526 0.00000 -0.03032 -0.03022 0.02119 D16 -1.11282 0.00529 0.00000 0.01491 0.01432 -1.09850 D17 1.03278 0.00429 0.00000 0.02550 0.02501 1.05780 D18 3.10360 0.00430 0.00000 0.00961 0.00949 3.11309 D19 0.97933 0.00092 0.00000 -0.00093 -0.00111 0.97822 D20 3.12493 -0.00008 0.00000 0.00967 0.00959 3.13452 D21 -1.08743 -0.00007 0.00000 -0.00623 -0.00594 -1.09337 D22 -3.10423 -0.00226 0.00000 -0.01368 -0.01348 -3.11771 D23 -0.95863 -0.00327 0.00000 -0.00308 -0.00278 -0.96141 D24 1.11219 -0.00326 0.00000 -0.01898 -0.01831 1.09388 D25 -0.83320 0.00911 0.00000 0.05585 0.05645 -0.77676 D26 2.32205 0.01374 0.00000 0.07315 0.07372 2.39577 D27 0.95069 -0.00403 0.00000 0.03722 0.03738 0.98806 D28 -2.17725 0.00060 0.00000 0.05452 0.05465 -2.12260 D29 -3.13747 -0.00960 0.00000 -0.02718 -0.02746 3.11826 D30 0.01778 -0.00497 0.00000 -0.00988 -0.01019 0.00760 D31 3.11915 -0.01299 0.00000 -0.05502 -0.05515 3.06400 D32 0.28102 0.01441 0.00000 0.07018 0.07128 0.35229 D33 -1.36933 -0.00197 0.00000 -0.00666 -0.00737 -1.37670 D34 -0.46703 -0.00170 0.00000 0.01278 0.01253 -0.45450 D35 2.97802 0.02570 0.00000 0.13798 0.13896 3.11698 D36 1.32767 0.00932 0.00000 0.06114 0.06031 1.38798 D37 -2.47888 -0.01202 0.00000 -0.06955 -0.07016 -2.54904 D38 0.57255 -0.00234 0.00000 -0.02758 -0.02761 0.54495 D39 0.20191 -0.00122 0.00000 -0.00415 -0.00421 0.19770 D40 -3.02984 0.00846 0.00000 0.03782 0.03835 -2.99149 D41 -1.88017 0.00852 0.00000 0.04720 0.04771 -1.83246 D42 1.87341 0.00367 0.00000 -0.00603 -0.00608 1.86733 D43 0.11865 -0.00549 0.00000 -0.00933 -0.01072 0.10793 D44 -2.41097 -0.01034 0.00000 -0.06256 -0.06450 -2.47547 D45 2.31179 0.01712 0.00000 0.09039 0.09145 2.40324 D46 -0.21782 0.01226 0.00000 0.03717 0.03766 -0.18016 D47 0.96792 0.01007 0.00000 0.00758 0.00743 0.97535 D48 -2.19195 0.01359 0.00000 0.01362 0.01327 -2.17868 D49 -0.86645 0.01521 0.00000 0.08102 0.08163 -0.78482 D50 2.25687 0.01873 0.00000 0.08706 0.08747 2.34434 D51 -3.04169 -0.01379 0.00000 -0.03701 -0.03765 -3.07934 D52 0.08163 -0.01027 0.00000 -0.03096 -0.03181 0.04982 D53 -3.03469 0.00275 0.00000 0.01868 0.01865 -3.01605 D54 0.28229 -0.00947 0.00000 -0.02983 -0.02997 0.25233 D55 0.68671 -0.00312 0.00000 -0.03810 -0.03819 0.64852 D56 -2.27949 -0.01533 0.00000 -0.08661 -0.08680 -2.36629 D57 0.11936 -0.00590 0.00000 -0.01718 -0.01693 0.10243 D58 -3.03602 -0.01053 0.00000 -0.03440 -0.03384 -3.06986 D59 -3.11734 0.00507 0.00000 0.02991 0.02943 -3.08790 D60 0.01047 0.00044 0.00000 0.01268 0.01252 0.02299 D61 0.09003 0.00634 0.00000 0.01618 0.01615 0.10618 D62 -3.06614 0.00916 0.00000 0.02105 0.02084 -3.04530 D63 -0.21952 0.00079 0.00000 0.00614 0.00636 -0.21316 D64 3.05663 -0.00818 0.00000 -0.02995 -0.03013 3.02650 Item Value Threshold Converged? Maximum Force 0.045966 0.000450 NO RMS Force 0.010065 0.000300 NO Maximum Displacement 0.208917 0.001800 NO RMS Displacement 0.044823 0.001200 NO Predicted change in Energy=-4.001637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.496402 1.030511 -0.458424 2 6 0 1.327797 1.600959 0.289290 3 6 0 1.565319 -1.091119 0.473145 4 6 0 2.541434 -0.479151 -0.495758 5 1 0 2.561490 1.490963 -1.479190 6 1 0 3.413968 1.368500 0.102795 7 1 0 2.666459 -1.285004 -1.252520 8 1 0 3.505580 -0.691394 0.097705 9 6 0 -0.400005 0.450885 -0.989529 10 1 0 -0.121997 0.957544 -1.926275 11 6 0 -0.445647 -0.927938 -1.018043 12 1 0 -0.131412 -1.537455 -1.874989 13 1 0 1.492374 -2.191963 0.441946 14 1 0 1.256689 2.701448 0.223222 15 6 0 1.171238 -0.408025 1.584540 16 1 0 0.958379 -0.956808 2.511362 17 6 0 1.105084 1.015612 1.520070 18 1 0 0.858018 1.612053 2.407833 19 6 0 -1.687109 0.875981 -0.344386 20 6 0 -1.585098 -1.390481 -0.199164 21 8 0 -2.211582 1.949723 -0.108408 22 8 0 -2.004832 -2.464486 0.193247 23 8 0 -2.407472 -0.271080 0.039467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500042 0.000000 3 C 2.497208 2.708783 0.000000 4 C 1.510794 2.532996 1.505350 0.000000 5 H 1.121702 2.159078 3.386903 2.202019 0.000000 6 H 1.127444 2.107351 3.099095 2.129176 1.801219 7 H 2.453797 3.535248 2.056215 1.112529 2.787183 8 H 2.071877 3.167700 2.016271 1.151877 2.853171 9 C 3.001202 2.437898 2.894769 3.124235 3.176788 10 H 3.002653 2.724814 3.577886 3.347288 2.772277 11 C 3.578316 3.354033 2.508835 3.065428 3.886722 12 H 3.937831 4.082038 2.931184 3.188479 4.071817 13 H 3.493290 3.799559 1.103699 2.216651 4.289256 14 H 2.189420 1.104761 3.813303 3.504812 2.462922 15 C 2.828276 2.395454 1.362761 2.492014 3.863340 16 H 3.890318 3.408261 2.130903 3.431762 4.948338 17 C 2.418765 1.380960 2.397121 2.891536 3.367883 18 H 3.352301 2.170033 3.398593 3.954474 4.245636 19 C 4.187917 3.164932 3.887946 4.442958 4.440335 20 C 4.752584 4.203838 3.235235 4.236362 5.209162 21 O 4.809634 3.578688 4.883637 5.351695 4.987156 22 O 5.735921 5.257707 3.835421 5.008475 6.268486 23 O 5.098040 4.185591 4.079657 4.982111 5.486501 6 7 8 9 10 6 H 0.000000 7 H 3.071927 0.000000 8 H 2.061936 1.696940 0.000000 9 C 4.072049 3.533508 4.211944 0.000000 10 H 4.097445 3.641216 4.469318 1.100675 0.000000 11 C 4.628880 3.141286 4.112547 1.379872 2.117705 12 H 4.992587 2.877374 4.223157 2.193098 2.495543 13 H 4.060104 2.252169 2.534405 3.551741 4.258410 14 H 2.538722 4.478512 4.072424 3.046380 3.092299 15 C 3.222026 3.324709 2.782109 3.135659 3.982845 16 H 4.151888 4.146331 3.519150 4.010367 4.952230 17 C 2.732059 3.926574 3.270990 2.980318 3.658742 18 H 3.450421 5.006155 4.201445 3.804340 4.491470 19 C 5.144272 4.944504 5.442070 1.501183 2.226792 20 C 5.717851 4.381372 5.147024 2.328035 3.261410 21 O 5.659439 5.963870 6.301105 2.510916 2.942012 22 O 6.638024 5.030147 5.789441 3.531829 4.443842 23 O 6.048255 5.333108 5.928257 2.368541 3.255312 11 12 13 14 15 11 C 0.000000 12 H 1.097548 0.000000 13 H 2.735919 2.904006 0.000000 14 H 4.196561 4.929261 4.903964 0.000000 15 C 3.107742 3.865339 2.142682 3.395484 0.000000 16 H 3.798529 4.556849 2.468450 4.325206 1.097939 17 C 3.553050 4.424194 3.406008 2.132332 1.426631 18 H 4.459565 5.407489 4.328702 2.473509 2.203777 19 C 2.291105 3.253861 4.487729 3.510050 3.679616 20 C 1.477449 2.223329 3.244107 4.999804 3.426982 21 O 3.496698 4.428129 5.583525 3.564263 4.457412 22 O 2.501852 2.940525 3.516614 6.109443 4.031395 23 O 2.323477 3.232537 4.365842 4.721838 3.900405 16 17 18 19 20 16 H 0.000000 17 C 2.212380 0.000000 18 H 2.572904 1.097682 0.000000 19 C 4.302676 3.360362 3.820233 0.000000 20 C 3.742232 3.997765 4.666954 2.273399 0.000000 21 O 5.035849 3.811138 3.983458 1.218064 3.399659 22 O 4.053070 4.852125 5.451465 3.398340 1.218052 23 O 4.231954 4.023158 4.451827 1.407840 1.409362 21 22 23 21 O 0.000000 22 O 4.429332 0.000000 23 O 2.234324 2.235352 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 2.608808 0.500697 -0.698679 2 6 0 1.655951 1.286805 0.152334 3 6 0 1.332839 -1.398478 0.301866 4 6 0 2.329751 -0.983319 -0.746890 5 1 0 2.682251 0.960789 -1.719040 6 1 0 3.621759 0.624756 -0.219441 7 1 0 2.215993 -1.779570 -1.515503 8 1 0 3.274289 -1.407565 -0.242228 9 6 0 -0.379254 0.556398 -0.973629 10 1 0 -0.081538 1.014863 -1.928962 11 6 0 -0.718125 -0.780863 -1.004408 12 1 0 -0.614677 -1.422733 -1.888667 13 1 0 1.026025 -2.458257 0.272128 14 1 0 1.814115 2.378833 0.097957 15 6 0 1.189033 -0.673821 1.446990 16 1 0 0.944974 -1.186939 2.386466 17 6 0 1.420590 0.732942 1.395271 18 1 0 1.382406 1.347172 2.304210 19 6 0 -1.487043 1.227790 -0.214955 20 6 0 -1.855259 -1.012103 -0.089909 21 8 0 -1.750050 2.382088 0.071587 22 8 0 -2.457725 -1.982515 0.333159 23 8 0 -2.398393 0.249473 0.225897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522294 0.7107807 0.5688269 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 455.5443699900 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.004737 0.003883 -0.004966 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.975930576175E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 -0.017514814 -0.001261228 -0.038023761 2 6 0.037191992 0.002941658 0.033095322 3 6 0.009492034 -0.006654612 0.004356011 4 6 0.004588190 -0.028135351 0.057998474 5 1 -0.001169977 -0.003219917 -0.001040816 6 1 0.000145828 0.003247256 -0.000988822 7 1 -0.006605936 0.025483877 -0.029730570 8 1 0.003776909 -0.001016786 -0.004692512 9 6 -0.036741012 -0.013394526 -0.037155722 10 1 0.017562056 0.014022369 0.013786012 11 6 0.007624668 0.008103159 -0.007640847 12 1 0.015641133 -0.004911630 0.012690271 13 1 -0.002404666 0.001438127 -0.001719565 14 1 -0.011656555 -0.002908101 -0.009232954 15 6 0.007488074 -0.003376497 -0.000732482 16 1 -0.009938550 0.002844514 0.000666789 17 6 -0.008510529 0.002098354 -0.013819218 18 1 -0.010193623 -0.002093021 -0.001008614 19 6 0.009720559 0.008838358 0.015519630 20 6 -0.007618304 -0.003948333 -0.000436557 21 8 -0.001691874 0.000476051 -0.002161764 22 8 0.000967579 -0.000909776 0.001736985 23 8 -0.000153184 0.002336055 0.008534709 ------------------------------------------------------------------- Cartesian Forces: Max 0.057998474 RMS 0.015131202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030170670 RMS 0.007273308 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 --- -0.43017 0.00081 0.00194 0.00633 0.00730 Eigenvalues --- 0.00913 0.00953 0.01097 0.01308 0.01571 Eigenvalues --- 0.02055 0.02181 0.02287 0.02415 0.02819 Eigenvalues --- 0.02952 0.03309 0.03589 0.04024 0.04173 Eigenvalues --- 0.04575 0.05169 0.05534 0.05965 0.07514 Eigenvalues --- 0.08408 0.08478 0.08719 0.10099 0.10229 Eigenvalues --- 0.10484 0.11172 0.12435 0.13295 0.14709 Eigenvalues --- 0.16985 0.18580 0.19155 0.21237 0.25569 Eigenvalues --- 0.27393 0.28126 0.29568 0.31270 0.31578 Eigenvalues --- 0.31889 0.32231 0.32541 0.33824 0.35772 Eigenvalues --- 0.36188 0.36893 0.37080 0.38892 0.41353 Eigenvalues --- 0.42604 0.43053 0.49699 0.52738 0.67277 Eigenvalues --- 0.78839 1.19043 1.20311 Eigenvectors required to have negative eigenvalues: R5 A22 D48 D27 D1 1 0.52770 0.34845 -0.22955 0.21887 -0.21876 D47 A10 D28 A23 D7 1 -0.18630 -0.18627 0.17626 -0.17236 -0.15960 RFO step: Lambda0=1.653655393D-03 Lambda=-5.84091443D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.05211318 RMS(Int)= 0.00314116 Iteration 2 RMS(Cart)= 0.00314985 RMS(Int)= 0.00112151 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00112149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83467 -0.00288 0.00000 -0.01158 -0.01184 2.82283 R2 2.85499 0.00128 0.00000 0.00272 0.00264 2.85762 R3 2.11971 -0.00044 0.00000 -0.00234 -0.00234 2.11737 R4 2.13056 0.00060 0.00000 0.00299 0.00299 2.13355 R5 4.60696 -0.01133 0.00000 0.06365 0.06365 4.67061 R6 2.08770 -0.00159 0.00000 -0.00410 -0.00410 2.08360 R7 2.60964 -0.00539 0.00000 -0.02298 -0.02306 2.58657 R8 2.84470 -0.00142 0.00000 -0.00607 -0.00589 2.83881 R9 2.08569 -0.00123 0.00000 -0.00313 -0.00313 2.08256 R10 2.57525 0.00326 0.00000 -0.01002 -0.00985 2.56540 R11 2.10238 0.00102 0.00000 -0.00183 -0.00183 2.10055 R12 2.17673 0.00093 0.00000 -0.01386 -0.01386 2.16287 R13 2.07997 -0.00084 0.00000 -0.00870 -0.00870 2.07128 R14 2.60758 -0.00375 0.00000 -0.01770 -0.01690 2.59068 R15 2.83682 0.00121 0.00000 -0.00528 -0.00463 2.83219 R16 2.07407 -0.00270 0.00000 -0.00790 -0.00790 2.06616 R17 2.79197 0.00982 0.00000 0.01943 0.01933 2.81131 R18 2.07480 0.00107 0.00000 0.00084 0.00084 2.07564 R19 2.69594 0.00788 0.00000 0.02299 0.02307 2.71901 R20 2.07432 0.00034 0.00000 0.00129 0.00129 2.07561 R21 2.30181 0.00073 0.00000 -0.00032 -0.00032 2.30149 R22 2.66043 0.00220 0.00000 0.00232 0.00191 2.66235 R23 2.30179 0.00103 0.00000 -0.00051 -0.00051 2.30128 R24 2.66331 0.00542 0.00000 0.00220 0.00124 2.66455 A1 1.99933 -0.00275 0.00000 0.00013 -0.00084 1.99850 A2 1.92059 0.00348 0.00000 0.01152 0.01193 1.93253 A3 1.84616 -0.00182 0.00000 -0.00923 -0.00912 1.83704 A4 1.96705 -0.00015 0.00000 0.00030 0.00049 1.96755 A5 1.86252 0.00148 0.00000 -0.00455 -0.00427 1.85825 A6 1.85741 -0.00030 0.00000 0.00041 0.00033 1.85774 A7 1.68229 -0.00708 0.00000 -0.02601 -0.02562 1.65666 A8 1.98139 0.00112 0.00000 0.01724 0.01421 1.99560 A9 1.99183 0.00851 0.00000 0.04104 0.03915 2.03097 A10 1.97462 -0.00204 0.00000 -0.06799 -0.06772 1.90690 A11 1.72466 -0.00738 0.00000 -0.01792 -0.01705 1.70761 A12 2.05460 0.00280 0.00000 0.02623 0.02341 2.07801 A13 2.01544 0.00107 0.00000 0.00597 0.00495 2.02039 A14 2.10442 -0.00066 0.00000 0.00574 0.00478 2.10920 A15 2.09891 0.00278 0.00000 0.01564 0.01469 2.11360 A16 1.95087 0.00528 0.00000 0.02072 0.02045 1.97132 A17 1.76842 0.00415 0.00000 0.03519 0.03323 1.80165 A18 1.78874 0.02489 0.00000 0.09242 0.09202 1.88075 A19 1.70745 0.00532 0.00000 0.03750 0.03602 1.74348 A20 1.69404 0.00740 0.00000 0.06422 0.05978 1.75382 A21 1.62109 -0.00471 0.00000 -0.07644 -0.07428 1.54681 A22 2.10096 -0.01770 0.00000 -0.04828 -0.04794 2.05302 A23 1.82207 -0.00273 0.00000 -0.03107 -0.03098 1.79109 A24 2.03838 0.00956 0.00000 0.07430 0.06956 2.10794 A25 2.03976 0.00232 0.00000 0.03733 0.03173 2.07149 A26 1.83742 0.00913 0.00000 0.02353 0.02127 1.85869 A27 2.16710 0.00585 0.00000 0.03484 0.03318 2.20028 A28 1.90380 -0.00676 0.00000 -0.01423 -0.01343 1.89038 A29 2.07110 0.00369 0.00000 0.01920 0.01752 2.08863 A30 2.08744 0.00637 0.00000 0.02659 0.02618 2.11361 A31 2.06776 -0.00234 0.00000 0.00019 -0.00038 2.06739 A32 2.12697 -0.00368 0.00000 -0.02440 -0.02481 2.10216 A33 2.04404 0.00126 0.00000 0.01378 0.01337 2.05741 A34 2.12562 0.00123 0.00000 0.00614 0.00621 2.13183 A35 2.11310 -0.00259 0.00000 -0.02060 -0.02050 2.09260 A36 2.34908 0.00139 0.00000 0.00463 0.00404 2.35312 A37 1.90198 -0.00239 0.00000 -0.00632 -0.00517 1.89681 A38 2.03207 0.00102 0.00000 0.00176 0.00118 2.03324 A39 2.37513 -0.00197 0.00000 -0.00595 -0.00635 2.36878 A40 1.87047 0.00308 0.00000 0.00851 0.00816 1.87863 A41 2.03165 -0.00023 0.00000 0.00266 0.00228 2.03392 A42 1.87801 -0.00156 0.00000 -0.00289 -0.00330 1.87471 A43 3.73961 0.03017 0.00000 0.11314 0.11247 3.85207 A44 2.71171 -0.02169 0.00000 -0.15327 -0.15480 2.55691 D1 -0.97204 -0.00115 0.00000 -0.06556 -0.06543 -1.03747 D2 -3.04346 0.00474 0.00000 0.02084 0.02121 -3.02226 D3 0.81965 -0.01099 0.00000 -0.08933 -0.08961 0.73004 D4 1.26540 -0.00061 0.00000 -0.05504 -0.05497 1.21043 D5 -0.80602 0.00528 0.00000 0.03136 0.03167 -0.77435 D6 3.05709 -0.01045 0.00000 -0.07881 -0.07915 2.97794 D7 -3.01819 -0.00026 0.00000 -0.05396 -0.05379 -3.07199 D8 1.19357 0.00563 0.00000 0.03245 0.03284 1.22642 D9 -1.22650 -0.01010 0.00000 -0.07773 -0.07797 -1.30448 D10 -0.21312 0.00795 0.00000 0.04389 0.04384 -0.16929 D11 -2.01560 -0.00149 0.00000 -0.02035 -0.01997 -2.03556 D12 -2.42688 0.00559 0.00000 0.02740 0.02737 -2.39951 D13 2.05383 -0.00384 0.00000 -0.03685 -0.03643 2.01740 D14 1.82366 0.00513 0.00000 0.02955 0.02933 1.85299 D15 0.02119 -0.00431 0.00000 -0.03470 -0.03447 -0.01329 D16 -1.09850 0.00355 0.00000 0.01879 0.01750 -1.08100 D17 1.05780 0.00402 0.00000 0.03316 0.03262 1.09041 D18 3.11309 0.00316 0.00000 0.01018 0.01000 3.12309 D19 0.97822 0.00019 0.00000 -0.00055 -0.00110 0.97712 D20 3.13452 0.00066 0.00000 0.01381 0.01401 -3.13466 D21 -1.09337 -0.00021 0.00000 -0.00917 -0.00861 -1.10198 D22 -3.11771 -0.00215 0.00000 -0.01409 -0.01412 -3.13182 D23 -0.96141 -0.00168 0.00000 0.00027 0.00100 -0.96041 D24 1.09388 -0.00255 0.00000 -0.02271 -0.02162 1.07226 D25 -0.77676 0.00833 0.00000 0.07366 0.07440 -0.70236 D26 2.39577 0.01199 0.00000 0.09863 0.09937 2.49514 D27 0.98806 -0.00113 0.00000 0.04582 0.04599 1.03405 D28 -2.12260 0.00253 0.00000 0.07079 0.07096 -2.05164 D29 3.11826 -0.00752 0.00000 -0.03792 -0.03836 3.07990 D30 0.00760 -0.00386 0.00000 -0.01295 -0.01339 -0.00579 D31 3.06400 -0.00974 0.00000 -0.06085 -0.06108 3.00292 D32 0.35229 0.01195 0.00000 0.09243 0.09372 0.44601 D33 -1.37670 -0.00140 0.00000 0.00034 -0.00061 -1.37732 D34 -0.45450 -0.00017 0.00000 0.01916 0.01892 -0.43558 D35 3.11698 0.02152 0.00000 0.17244 0.17372 -2.99248 D36 1.38798 0.00817 0.00000 0.08035 0.07939 1.46737 D37 -2.54904 -0.01073 0.00000 -0.09095 -0.09160 -2.64064 D38 0.54495 -0.00276 0.00000 -0.03601 -0.03590 0.50905 D39 0.19770 -0.00112 0.00000 -0.00933 -0.00954 0.18816 D40 -2.99149 0.00685 0.00000 0.04561 0.04616 -2.94533 D41 -1.83246 0.00774 0.00000 0.06955 0.07065 -1.76180 D42 1.86733 0.00216 0.00000 -0.00563 -0.00549 1.86184 D43 0.10793 -0.00452 0.00000 -0.01263 -0.01491 0.09302 D44 -2.47547 -0.01011 0.00000 -0.08781 -0.09106 -2.56653 D45 2.40324 0.01481 0.00000 0.12086 0.12245 2.52569 D46 -0.18016 0.00923 0.00000 0.04569 0.04630 -0.13386 D47 0.97535 0.00681 0.00000 0.01423 0.01406 0.98941 D48 -2.17868 0.00914 0.00000 0.02270 0.02216 -2.15652 D49 -0.78482 0.01306 0.00000 0.10837 0.10877 -0.67604 D50 2.34434 0.01539 0.00000 0.11684 0.11687 2.46121 D51 -3.07934 -0.01043 0.00000 -0.04639 -0.04691 -3.12625 D52 0.04982 -0.00810 0.00000 -0.03791 -0.03881 0.01101 D53 -3.01605 0.00226 0.00000 0.01803 0.01801 -2.99804 D54 0.25233 -0.00714 0.00000 -0.03800 -0.03819 0.21413 D55 0.64852 -0.00402 0.00000 -0.05896 -0.05905 0.58947 D56 -2.36629 -0.01342 0.00000 -0.11499 -0.11526 -2.48155 D57 0.10243 -0.00442 0.00000 -0.02170 -0.02137 0.08105 D58 -3.06986 -0.00798 0.00000 -0.04598 -0.04527 -3.11514 D59 -3.08790 0.00403 0.00000 0.03603 0.03541 -3.05250 D60 0.02299 0.00047 0.00000 0.01175 0.01151 0.03450 D61 0.10618 0.00447 0.00000 0.01659 0.01655 0.12273 D62 -3.04530 0.00633 0.00000 0.02337 0.02300 -3.02230 D63 -0.21316 0.00080 0.00000 0.01052 0.01086 -0.20230 D64 3.02650 -0.00626 0.00000 -0.03199 -0.03215 2.99435 Item Value Threshold Converged? Maximum Force 0.030171 0.000450 NO RMS Force 0.007273 0.000300 NO Maximum Displacement 0.212425 0.001800 NO RMS Displacement 0.051806 0.001200 NO Predicted change in Energy=-3.434847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.481703 1.016369 -0.471597 2 6 0 1.341037 1.585664 0.306958 3 6 0 1.593990 -1.122971 0.503115 4 6 0 2.550178 -0.494268 -0.470097 5 1 0 2.512670 1.450163 -1.504215 6 1 0 3.411743 1.379473 0.055551 7 1 0 2.636932 -1.172594 -1.346408 8 1 0 3.541152 -0.710974 0.059987 9 6 0 -0.408542 0.452733 -1.021250 10 1 0 -0.059341 1.003576 -1.902163 11 6 0 -0.425727 -0.918060 -1.012411 12 1 0 -0.037581 -1.571748 -1.798213 13 1 0 1.506037 -2.220079 0.447256 14 1 0 1.223108 2.677432 0.207740 15 6 0 1.159561 -0.439232 1.592477 16 1 0 0.872416 -0.963408 2.514014 17 6 0 1.072567 0.994721 1.512032 18 1 0 0.747918 1.573468 2.387283 19 6 0 -1.671076 0.898490 -0.347822 20 6 0 -1.577819 -1.365709 -0.184472 21 8 0 -2.173786 1.978474 -0.094484 22 8 0 -1.977434 -2.430766 0.250221 23 8 0 -2.394630 -0.241478 0.054433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493775 0.000000 3 C 2.512941 2.727484 0.000000 4 C 1.512189 2.528232 1.502233 0.000000 5 H 1.120462 2.161349 3.390334 2.202639 0.000000 6 H 1.129028 2.096078 3.125182 2.128263 1.801721 7 H 2.362403 3.467124 2.123893 1.111563 2.630436 8 H 2.094928 3.189991 2.039005 1.144543 2.859198 9 C 2.995549 2.471578 2.969287 3.155092 3.124356 10 H 2.916091 2.679572 3.611242 3.332258 2.640652 11 C 3.533785 3.336289 2.533389 3.054458 3.805854 12 H 3.847733 4.037522 2.856489 3.101830 3.965118 13 H 3.502972 3.811902 1.102044 2.215895 4.276941 14 H 2.191960 1.102591 3.829864 3.504320 2.469807 15 C 2.850831 2.405348 1.357549 2.488184 3.871721 16 H 3.927237 3.404184 2.142393 3.455415 4.966077 17 C 2.433293 1.368756 2.403002 2.886045 3.373287 18 H 3.389626 2.163259 3.396574 3.960845 4.274729 19 C 4.156295 3.158128 3.933326 4.446764 4.375536 20 C 4.715554 4.179932 3.254546 4.228634 5.138380 21 O 4.768798 3.559415 4.916526 5.345220 4.922329 22 O 5.682223 5.210296 3.811739 4.976761 6.188754 23 O 5.063350 4.166225 4.109433 4.978972 5.419652 6 7 8 9 10 6 H 0.000000 7 H 3.013115 0.000000 8 H 2.094453 1.734546 0.000000 9 C 4.075895 3.467323 4.257154 0.000000 10 H 4.002795 3.509197 4.444464 1.096074 0.000000 11 C 4.598409 3.091314 4.114492 1.370929 2.149088 12 H 4.903466 2.741619 4.123247 2.199956 2.577513 13 H 4.091689 2.365032 2.563019 3.600840 4.285106 14 H 2.549114 4.385997 4.108096 3.020262 2.982979 15 C 3.277523 3.370088 2.845057 3.175865 3.972396 16 H 4.240437 4.249721 3.634298 4.018009 4.923395 17 C 2.782285 3.913460 3.333428 2.984117 3.596947 18 H 3.545500 5.004965 4.293849 3.769820 4.401794 19 C 5.121435 4.883185 5.470283 1.498731 2.241586 20 C 5.699944 4.376244 5.166459 2.318218 3.296930 21 O 5.619559 5.885538 6.318030 2.510552 2.947713 22 O 6.602957 5.042281 5.783482 3.520316 4.484032 23 O 6.028387 5.305276 5.954323 2.362958 3.291201 11 12 13 14 15 11 C 0.000000 12 H 1.093366 0.000000 13 H 2.749108 2.800932 0.000000 14 H 4.139442 4.865050 4.911520 0.000000 15 C 3.086722 3.769950 2.145459 3.411030 0.000000 16 H 3.758045 4.448985 2.500438 4.324072 1.098381 17 C 3.503773 4.333233 3.414174 2.134328 1.438840 18 H 4.375279 5.294125 4.327753 2.488965 2.202754 19 C 2.300527 3.297577 4.522352 3.442322 3.683309 20 C 1.487679 2.240300 3.261778 4.934167 3.392515 21 O 3.505454 4.479971 5.609139 3.481202 4.449982 22 O 2.508050 2.949071 3.495395 6.028180 3.950771 23 O 2.339337 3.279877 4.391398 4.650975 3.877752 16 17 18 19 20 16 H 0.000000 17 C 2.208687 0.000000 18 H 2.543088 1.098366 0.000000 19 C 4.257478 3.316006 3.713209 0.000000 20 C 3.667060 3.933739 4.545518 2.271998 0.000000 21 O 4.973759 3.753328 3.854809 1.217894 3.398064 22 O 3.924226 4.756956 5.294191 3.396388 1.217783 23 O 4.152628 3.959071 4.314143 1.408853 1.410018 21 22 23 21 O 0.000000 22 O 4.427050 0.000000 23 O 2.235875 2.237267 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 2.578686 0.553874 -0.682273 2 6 0 1.630882 1.297202 0.201181 3 6 0 1.373665 -1.415989 0.308907 4 6 0 2.356005 -0.941255 -0.723730 5 1 0 2.613810 1.014854 -1.702910 6 1 0 3.598395 0.713054 -0.224497 7 1 0 2.244235 -1.588193 -1.620698 8 1 0 3.324330 -1.362584 -0.282361 9 6 0 -0.399233 0.569826 -1.006402 10 1 0 -0.018751 1.079359 -1.899143 11 6 0 -0.678347 -0.772181 -1.030054 12 1 0 -0.483612 -1.455601 -1.860997 13 1 0 1.072897 -2.473502 0.233371 14 1 0 1.717399 2.394633 0.138993 15 6 0 1.162453 -0.706449 1.446836 16 1 0 0.850893 -1.203185 2.375612 17 6 0 1.346311 0.720102 1.409265 18 1 0 1.206120 1.314406 2.322259 19 6 0 -1.497965 1.219211 -0.220729 20 6 0 -1.828672 -1.026402 -0.121588 21 8 0 -1.763444 2.363824 0.099657 22 8 0 -2.391006 -2.013077 0.318014 23 8 0 -2.394103 0.221643 0.211314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2440283 0.7197805 0.5747500 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 456.0851904029 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.007395 0.004354 -0.007562 Ang= -1.31 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) = -0.240724476513E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9995 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 -0.013284954 -0.001910745 -0.024680132 2 6 0.031847268 0.006507143 0.026802274 3 6 0.011042853 -0.004432297 0.001033672 4 6 0.004787462 -0.020480344 0.038858567 5 1 -0.001647816 -0.003283717 -0.001161713 6 1 0.000203108 0.003364060 -0.001656892 7 1 -0.008342473 0.017866621 -0.016187884 8 1 0.002281039 -0.001726819 -0.003992877 9 6 -0.030177224 -0.010641007 -0.032278305 10 1 0.014571678 0.010593162 0.012295785 11 6 -0.003220228 0.005906987 -0.006473445 12 1 0.013171087 -0.003669985 0.010957762 13 1 -0.000576458 0.000925532 -0.000695014 14 1 -0.009121705 -0.002003527 -0.007069693 15 6 0.004940313 0.002999562 -0.001586335 16 1 -0.007394619 0.001694429 -0.000897911 17 6 -0.006409208 -0.004178240 -0.008063596 18 1 -0.008392932 -0.001814957 -0.001746511 19 6 0.007693519 0.005729238 0.012152808 20 6 -0.002498085 -0.002386307 0.000125275 21 8 -0.001556045 0.000401241 -0.002298217 22 8 0.000190430 -0.000699209 0.000037840 23 8 0.001892990 0.001239179 0.006524542 ------------------------------------------------------------------- Cartesian Forces: Max 0.038858567 RMS 0.011446212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016042375 RMS 0.004852863 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 --- -0.42394 0.00083 0.00166 0.00629 0.00737 Eigenvalues --- 0.00932 0.01027 0.01199 0.01301 0.01635 Eigenvalues --- 0.02050 0.02167 0.02397 0.02456 0.02687 Eigenvalues --- 0.02939 0.03276 0.03512 0.04001 0.04093 Eigenvalues --- 0.04511 0.05108 0.05475 0.05833 0.07436 Eigenvalues --- 0.08344 0.08395 0.08715 0.10052 0.10087 Eigenvalues --- 0.10362 0.11066 0.12273 0.13209 0.14579 Eigenvalues --- 0.16874 0.18532 0.19001 0.21027 0.25569 Eigenvalues --- 0.27429 0.28064 0.29531 0.31269 0.31576 Eigenvalues --- 0.31864 0.32219 0.32535 0.33760 0.35749 Eigenvalues --- 0.36181 0.36896 0.37074 0.38863 0.41328 Eigenvalues --- 0.42505 0.43000 0.49599 0.52678 0.67258 Eigenvalues --- 0.78773 1.19040 1.20306 Eigenvectors required to have negative eigenvalues: R5 A22 D48 D27 D1 1 -0.52843 -0.34839 0.23089 -0.21981 0.21943 D47 A10 D28 A23 D7 1 0.18986 0.18440 -0.17543 0.17001 0.15946 RFO step: Lambda0=4.258810887D-04 Lambda=-3.88733049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.06092171 RMS(Int)= 0.00376475 Iteration 2 RMS(Cart)= 0.00385101 RMS(Int)= 0.00154551 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00154549 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00154549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82283 -0.00104 0.00000 -0.01006 -0.01021 2.81261 R2 2.85762 0.00212 0.00000 0.01255 0.01248 2.87011 R3 2.11737 -0.00025 0.00000 -0.00134 -0.00134 2.11603 R4 2.13355 0.00048 0.00000 0.00173 0.00173 2.13529 R5 4.67061 -0.00358 0.00000 0.08735 0.08735 4.75795 R6 2.08360 -0.00037 0.00000 -0.00333 -0.00333 2.08026 R7 2.58657 -0.00242 0.00000 -0.01727 -0.01736 2.56921 R8 2.83881 -0.00595 0.00000 -0.03427 -0.03417 2.80464 R9 2.08256 -0.00084 0.00000 -0.00021 -0.00021 2.08235 R10 2.56540 0.00205 0.00000 -0.00417 -0.00401 2.56139 R11 2.10055 0.00121 0.00000 0.00861 0.00861 2.10916 R12 2.16287 0.00045 0.00000 -0.01185 -0.01185 2.15103 R13 2.07128 0.00008 0.00000 -0.00721 -0.00721 2.06407 R14 2.59068 -0.00202 0.00000 -0.01495 -0.01381 2.57686 R15 2.83219 0.00064 0.00000 -0.00491 -0.00402 2.82817 R16 2.06616 -0.00101 0.00000 -0.00451 -0.00451 2.06166 R17 2.81131 0.00371 0.00000 0.01373 0.01360 2.82490 R18 2.07564 0.00037 0.00000 0.00129 0.00129 2.07693 R19 2.71901 0.00146 0.00000 0.01137 0.01144 2.73045 R20 2.07561 0.00013 0.00000 0.00095 0.00095 2.07656 R21 2.30149 0.00052 0.00000 -0.00040 -0.00040 2.30109 R22 2.66235 0.00133 0.00000 0.00273 0.00217 2.66452 R23 2.30128 0.00056 0.00000 -0.00028 -0.00028 2.30100 R24 2.66455 0.00261 0.00000 0.00015 -0.00121 2.66334 A1 1.99850 -0.00214 0.00000 0.00233 0.00135 1.99985 A2 1.93253 0.00227 0.00000 0.00883 0.00919 1.94172 A3 1.83704 -0.00087 0.00000 -0.00319 -0.00299 1.83405 A4 1.96755 0.00000 0.00000 -0.01065 -0.01034 1.95721 A5 1.85825 0.00102 0.00000 0.00251 0.00278 1.86103 A6 1.85774 -0.00029 0.00000 0.00023 0.00011 1.85785 A7 1.65666 -0.00446 0.00000 -0.04165 -0.04103 1.61563 A8 1.99560 0.00090 0.00000 0.01899 0.01431 2.00991 A9 2.03097 0.00467 0.00000 0.03902 0.03604 2.06701 A10 1.90690 -0.00338 0.00000 -0.07580 -0.07539 1.83151 A11 1.70761 -0.00417 0.00000 -0.02200 -0.02076 1.68685 A12 2.07801 0.00202 0.00000 0.02944 0.02565 2.10367 A13 2.02039 0.00019 0.00000 0.01204 0.01113 2.03152 A14 2.10920 -0.00006 0.00000 0.00862 0.00726 2.11646 A15 2.11360 0.00178 0.00000 0.00216 0.00112 2.11471 A16 1.97132 0.00365 0.00000 0.02047 0.02000 1.99133 A17 1.80165 0.00251 0.00000 0.03000 0.02815 1.82981 A18 1.88075 0.01226 0.00000 0.06570 0.06526 1.94601 A19 1.74348 0.00327 0.00000 0.04394 0.04219 1.78567 A20 1.75382 0.00443 0.00000 0.05090 0.04678 1.80060 A21 1.54681 -0.00478 0.00000 -0.09272 -0.08977 1.45703 A22 2.05302 -0.01061 0.00000 -0.07068 -0.06976 1.98325 A23 1.79109 -0.00175 0.00000 -0.01616 -0.01613 1.77496 A24 2.10794 0.00648 0.00000 0.08063 0.07240 2.18035 A25 2.07149 0.00133 0.00000 0.03376 0.02678 2.09828 A26 1.85869 0.00439 0.00000 0.01815 0.01509 1.87379 A27 2.20028 0.00347 0.00000 0.03377 0.03115 2.23142 A28 1.89038 -0.00282 0.00000 -0.00911 -0.00819 1.88218 A29 2.08863 0.00185 0.00000 0.01855 0.01597 2.10460 A30 2.11361 0.00287 0.00000 0.01464 0.01423 2.12784 A31 2.06739 -0.00016 0.00000 0.00959 0.00876 2.07615 A32 2.10216 -0.00276 0.00000 -0.02466 -0.02499 2.07717 A33 2.05741 0.00063 0.00000 0.01051 0.00985 2.06726 A34 2.13183 0.00079 0.00000 0.00290 0.00306 2.13488 A35 2.09260 -0.00154 0.00000 -0.01481 -0.01464 2.07796 A36 2.35312 0.00085 0.00000 0.00451 0.00371 2.35683 A37 1.89681 -0.00161 0.00000 -0.00594 -0.00437 1.89244 A38 2.03324 0.00077 0.00000 0.00145 0.00066 2.03390 A39 2.36878 -0.00121 0.00000 -0.00652 -0.00689 2.36189 A40 1.87863 0.00136 0.00000 0.00629 0.00598 1.88462 A41 2.03392 0.00017 0.00000 0.00302 0.00265 2.03658 A42 1.87471 -0.00058 0.00000 -0.00100 -0.00155 1.87316 A43 3.85207 0.01591 0.00000 0.08617 0.08526 3.93733 A44 2.55691 -0.01496 0.00000 -0.15202 -0.15351 2.40340 D1 -1.03747 -0.00247 0.00000 -0.06562 -0.06545 -1.10293 D2 -3.02226 0.00347 0.00000 0.03708 0.03739 -2.98487 D3 0.73004 -0.00866 0.00000 -0.10500 -0.10543 0.62461 D4 1.21043 -0.00228 0.00000 -0.07060 -0.07050 1.13993 D5 -0.77435 0.00366 0.00000 0.03210 0.03234 -0.74201 D6 2.97794 -0.00846 0.00000 -0.10998 -0.11048 2.86747 D7 -3.07199 -0.00202 0.00000 -0.06788 -0.06764 -3.13962 D8 1.22642 0.00393 0.00000 0.03482 0.03520 1.26162 D9 -1.30448 -0.00820 0.00000 -0.10725 -0.10761 -1.41209 D10 -0.16929 0.00502 0.00000 0.04020 0.03993 -0.12935 D11 -2.03556 -0.00139 0.00000 -0.03336 -0.03299 -2.06856 D12 -2.39951 0.00371 0.00000 0.03530 0.03511 -2.36440 D13 2.01740 -0.00270 0.00000 -0.03827 -0.03782 1.97958 D14 1.85299 0.00344 0.00000 0.03920 0.03882 1.89181 D15 -0.01329 -0.00297 0.00000 -0.03436 -0.03411 -0.04740 D16 -1.08100 0.00179 0.00000 0.02137 0.01875 -1.06225 D17 1.09041 0.00295 0.00000 0.03558 0.03560 1.12602 D18 3.12309 0.00175 0.00000 0.01072 0.01068 3.13377 D19 0.97712 -0.00014 0.00000 0.00240 0.00090 0.97802 D20 -3.13466 0.00102 0.00000 0.01661 0.01776 -3.11690 D21 -1.10198 -0.00018 0.00000 -0.00825 -0.00716 -1.10914 D22 -3.13182 -0.00139 0.00000 -0.00652 -0.00763 -3.13945 D23 -0.96041 -0.00023 0.00000 0.00769 0.00922 -0.95119 D24 1.07226 -0.00143 0.00000 -0.01717 -0.01570 1.05657 D25 -0.70236 0.00720 0.00000 0.09825 0.09904 -0.60332 D26 2.49514 0.00976 0.00000 0.12754 0.12828 2.62342 D27 1.03405 0.00097 0.00000 0.04797 0.04810 1.08215 D28 -2.05164 0.00353 0.00000 0.07726 0.07735 -1.97429 D29 3.07990 -0.00518 0.00000 -0.04729 -0.04789 3.03201 D30 -0.00579 -0.00262 0.00000 -0.01800 -0.01864 -0.02443 D31 3.00292 -0.00610 0.00000 -0.04541 -0.04602 2.95690 D32 0.44601 0.00886 0.00000 0.10661 0.10750 0.55351 D33 -1.37732 -0.00039 0.00000 0.01774 0.01679 -1.36053 D34 -0.43558 0.00108 0.00000 0.03735 0.03711 -0.39846 D35 -2.99248 0.01604 0.00000 0.18938 0.19063 -2.80186 D36 1.46737 0.00679 0.00000 0.10050 0.09992 1.56729 D37 -2.64064 -0.00828 0.00000 -0.10831 -0.10871 -2.74935 D38 0.50905 -0.00256 0.00000 -0.04783 -0.04767 0.46138 D39 0.18816 -0.00101 0.00000 -0.01936 -0.01987 0.16830 D40 -2.94533 0.00472 0.00000 0.04112 0.04118 -2.90416 D41 -1.76180 0.00671 0.00000 0.10126 0.10317 -1.65863 D42 1.86184 0.00108 0.00000 0.00492 0.00542 1.86726 D43 0.09302 -0.00338 0.00000 -0.02227 -0.02584 0.06717 D44 -2.56653 -0.00900 0.00000 -0.11860 -0.12359 -2.69012 D45 2.52569 0.01176 0.00000 0.14849 0.15051 2.67620 D46 -0.13386 0.00614 0.00000 0.05215 0.05276 -0.08110 D47 0.98941 0.00407 0.00000 0.02969 0.02961 1.01901 D48 -2.15652 0.00545 0.00000 0.03984 0.03906 -2.11746 D49 -0.67604 0.01031 0.00000 0.13834 0.13781 -0.53823 D50 2.46121 0.01168 0.00000 0.14849 0.14726 2.60848 D51 -3.12625 -0.00690 0.00000 -0.05090 -0.05087 3.10606 D52 0.01101 -0.00552 0.00000 -0.04075 -0.04142 -0.03042 D53 -2.99804 0.00143 0.00000 0.00682 0.00685 -2.99119 D54 0.21413 -0.00479 0.00000 -0.04666 -0.04698 0.16716 D55 0.58947 -0.00442 0.00000 -0.08790 -0.08803 0.50144 D56 -2.48155 -0.01063 0.00000 -0.14139 -0.14185 -2.62340 D57 0.08105 -0.00275 0.00000 -0.02663 -0.02645 0.05460 D58 -3.11514 -0.00517 0.00000 -0.05468 -0.05417 3.11388 D59 -3.05250 0.00291 0.00000 0.03325 0.03261 -3.01988 D60 0.03450 0.00049 0.00000 0.00521 0.00490 0.03939 D61 0.12273 0.00267 0.00000 0.01235 0.01218 0.13491 D62 -3.02230 0.00377 0.00000 0.02041 0.01965 -3.00264 D63 -0.20230 0.00085 0.00000 0.01863 0.01913 -0.18316 D64 2.99435 -0.00392 0.00000 -0.02261 -0.02274 2.97161 Item Value Threshold Converged? Maximum Force 0.016042 0.000450 NO RMS Force 0.004853 0.000300 NO Maximum Displacement 0.263328 0.001800 NO RMS Displacement 0.060510 0.001200 NO Predicted change in Energy=-2.644662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461361 0.999884 -0.482239 2 6 0 1.362689 1.577465 0.339082 3 6 0 1.626064 -1.152916 0.526543 4 6 0 2.543368 -0.516378 -0.451252 5 1 0 2.439953 1.400061 -1.527825 6 1 0 3.413820 1.384919 -0.011768 7 1 0 2.557102 -1.070557 -1.419971 8 1 0 3.566700 -0.743993 -0.007801 9 6 0 -0.415911 0.466560 -1.054399 10 1 0 0.018133 1.063054 -1.859900 11 6 0 -0.389512 -0.895284 -0.990067 12 1 0 0.101766 -1.588405 -1.674517 13 1 0 1.519973 -2.247587 0.458011 14 1 0 1.195575 2.657160 0.204351 15 6 0 1.152560 -0.467905 1.596000 16 1 0 0.789183 -0.978742 2.498740 17 6 0 1.044595 0.970575 1.513358 18 1 0 0.636293 1.525219 2.369611 19 6 0 -1.666341 0.921802 -0.369560 20 6 0 -1.556702 -1.337649 -0.167492 21 8 0 -2.163937 2.003461 -0.114291 22 8 0 -1.930687 -2.394888 0.306868 23 8 0 -2.380968 -0.216584 0.056456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488370 0.000000 3 C 2.519903 2.749453 0.000000 4 C 1.518794 2.530377 1.484152 0.000000 5 H 1.119754 2.162708 3.376467 2.200555 0.000000 6 H 1.129944 2.089810 3.150627 2.136764 1.801964 7 H 2.274914 3.396014 2.159289 1.116118 2.475744 8 H 2.118484 3.219808 2.053974 1.138274 2.859546 9 C 2.981693 2.517800 3.048237 3.176049 3.041630 10 H 2.805584 2.628302 3.631953 3.294800 2.467602 11 C 3.460784 3.309280 2.535553 3.005940 3.682887 12 H 3.699790 3.958186 2.712526 2.933775 3.797310 13 H 3.509465 3.830131 1.101933 2.207075 4.253850 14 H 2.195492 1.100828 3.847832 3.509659 2.475724 15 C 2.861196 2.409883 1.355428 2.475466 3.860694 16 H 3.949351 3.395177 2.149481 3.463148 4.959533 17 C 2.447548 1.359568 2.412701 2.883928 3.373466 18 H 3.426354 2.157181 3.398376 3.970179 4.296377 19 C 4.129977 3.179165 3.993418 4.449346 4.293245 20 C 4.659180 4.156604 3.262792 4.191131 5.031780 21 O 4.747203 3.581077 4.973681 5.349940 4.853655 22 O 5.606893 5.160131 3.773755 4.911284 6.072085 23 O 5.021766 4.160945 4.141740 4.959508 5.325858 6 7 8 9 10 6 H 0.000000 7 H 2.957425 0.000000 8 H 2.134398 1.766397 0.000000 9 C 4.073979 3.366776 4.292086 0.000000 10 H 3.879418 3.345475 4.391813 1.092259 0.000000 11 C 4.541115 2.982964 4.079136 1.363618 2.181255 12 H 4.751325 2.522228 3.936590 2.208034 2.659247 13 H 4.123402 2.447009 2.582027 3.660823 4.311447 14 H 2.566304 4.288130 4.151517 2.996676 2.861587 15 C 3.336340 3.381125 2.911438 3.218376 3.946392 16 H 4.333388 4.300031 3.748660 4.020690 4.874546 17 C 2.847967 3.880504 3.408032 2.996746 3.527187 18 H 3.661326 4.978804 4.403260 3.735203 4.299359 19 C 5.113759 4.786474 5.503677 1.496605 2.253557 20 C 5.669454 4.308530 5.160153 2.311532 3.332825 21 O 5.612885 5.782958 6.356104 2.510272 2.948380 22 O 6.553794 4.987592 5.748542 3.512190 4.522184 23 O 6.012406 5.224332 5.971352 2.358418 3.326496 11 12 13 14 15 11 C 0.000000 12 H 1.090982 0.000000 13 H 2.751688 2.644524 0.000000 14 H 4.069274 4.769841 4.922004 0.000000 15 C 3.041115 3.613304 2.144126 3.421194 0.000000 16 H 3.683485 4.273208 2.511692 4.318467 1.099062 17 C 3.435874 4.195217 3.419986 2.140295 1.444891 18 H 4.265975 5.131797 4.320784 2.506479 2.199443 19 C 2.305888 3.336203 4.569737 3.395792 3.706874 20 C 1.494874 2.254888 3.268818 4.865367 3.347605 21 O 3.509742 4.524292 5.654214 3.437321 4.475701 22 O 2.511189 2.950791 3.457108 5.941987 3.857659 23 O 2.349838 3.322969 4.416283 4.590418 3.862535 16 17 18 19 20 16 H 0.000000 17 C 2.199102 0.000000 18 H 2.511945 1.098868 0.000000 19 C 4.227151 3.301050 3.628952 0.000000 20 C 3.569424 3.862629 4.409323 2.271116 0.000000 21 O 4.943924 3.743097 3.773563 1.217683 3.396260 22 O 3.769279 4.651264 5.119720 3.395271 1.217636 23 O 4.073757 3.907223 4.181917 1.410001 1.409380 21 22 23 21 O 0.000000 22 O 4.424619 0.000000 23 O 2.237154 2.238407 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 2.534038 0.631694 -0.662269 2 6 0 1.604822 1.321313 0.273801 3 6 0 1.431611 -1.422604 0.293987 4 6 0 2.369481 -0.877105 -0.718702 5 1 0 2.504797 1.097743 -1.680007 6 1 0 3.567239 0.829080 -0.249583 7 1 0 2.224484 -1.361852 -1.713547 8 1 0 3.370550 -1.292754 -0.371193 9 6 0 -0.424693 0.600329 -1.030257 10 1 0 0.043179 1.171795 -1.834964 11 6 0 -0.616432 -0.749701 -1.040835 12 1 0 -0.294180 -1.465711 -1.798282 13 1 0 1.143753 -2.479707 0.175969 14 1 0 1.607092 2.420318 0.210530 15 6 0 1.152583 -0.742596 1.432809 16 1 0 0.775065 -1.247253 2.333219 17 6 0 1.275273 0.697074 1.435760 18 1 0 1.024152 1.252254 2.350213 19 6 0 -1.532810 1.202438 -0.224424 20 6 0 -1.779433 -1.054097 -0.152343 21 8 0 -1.828035 2.330305 0.127014 22 8 0 -2.286661 -2.067333 0.293424 23 8 0 -2.391900 0.166480 0.196122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365379 0.7301781 0.5807694 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 456.9127955960 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.011339 0.003631 -0.012738 Ang= -2.00 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) = -0.502285975471E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 -0.007929723 -0.002542906 -0.012543033 2 6 0.024443772 0.007025713 0.019183763 3 6 0.003461608 -0.005008245 0.006368643 4 6 0.010396096 -0.006769278 0.014551643 5 1 -0.001902399 -0.002664072 -0.000931466 6 1 0.000081188 0.002673654 -0.002021483 7 1 -0.007525417 0.009391952 -0.005376676 8 1 0.001398022 -0.001912851 -0.003229767 9 6 -0.021822737 -0.007291193 -0.024648618 10 1 0.010403316 0.006873024 0.009765880 11 6 -0.009305670 0.002821074 -0.007126658 12 1 0.009449043 -0.001825765 0.008813509 13 1 0.001242253 0.000482069 0.000291769 14 1 -0.006162355 -0.001162476 -0.004372661 15 6 0.001724034 0.004198830 -0.001623761 16 1 -0.004397758 0.000530652 -0.001369048 17 6 -0.004270088 -0.006000797 -0.004707557 18 1 -0.005937634 -0.001398161 -0.001826857 19 6 0.004982249 0.003044530 0.008235568 20 6 0.001417745 -0.000987328 0.001078036 21 8 -0.001384327 0.000407652 -0.002292445 22 8 -0.000636708 -0.000842567 -0.001344583 23 8 0.002275491 0.000956491 0.005125803 ------------------------------------------------------------------- Cartesian Forces: Max 0.024648618 RMS 0.007586753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009923604 RMS 0.002860579 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 --- -0.41839 0.00079 0.00181 0.00623 0.00723 Eigenvalues --- 0.00935 0.01004 0.01186 0.01274 0.01630 Eigenvalues --- 0.02035 0.02138 0.02282 0.02462 0.02652 Eigenvalues --- 0.02931 0.03238 0.03462 0.03919 0.04049 Eigenvalues --- 0.04433 0.04992 0.05367 0.05731 0.07473 Eigenvalues --- 0.08183 0.08457 0.08706 0.09812 0.10001 Eigenvalues --- 0.10255 0.10890 0.12023 0.13096 0.14376 Eigenvalues --- 0.16729 0.18492 0.18781 0.20742 0.25517 Eigenvalues --- 0.27338 0.27979 0.29474 0.31262 0.31572 Eigenvalues --- 0.31826 0.32204 0.32527 0.33626 0.35713 Eigenvalues --- 0.36170 0.36808 0.37062 0.38825 0.41303 Eigenvalues --- 0.42383 0.42959 0.49460 0.52594 0.67234 Eigenvalues --- 0.78657 1.19037 1.20299 Eigenvectors required to have negative eigenvalues: R5 A22 D48 D1 D27 1 -0.53334 -0.34182 0.22913 0.22336 -0.22304 D47 A10 D28 A23 D7 1 0.19115 0.18581 -0.17818 0.16674 0.16252 RFO step: Lambda0=1.580542846D-05 Lambda=-2.24899508D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07818501 RMS(Int)= 0.00445065 Iteration 2 RMS(Cart)= 0.00468062 RMS(Int)= 0.00176742 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00176737 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00176737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81261 0.00099 0.00000 -0.00882 -0.00917 2.80344 R2 2.87011 0.00099 0.00000 0.00241 0.00237 2.87247 R3 2.11603 -0.00005 0.00000 0.00165 0.00165 2.11768 R4 2.13529 0.00014 0.00000 0.00031 0.00031 2.13559 R5 4.75795 0.00320 0.00000 0.01136 0.01136 4.76931 R6 2.08026 0.00033 0.00000 -0.00085 -0.00085 2.07942 R7 2.56921 0.00011 0.00000 -0.00824 -0.00848 2.56073 R8 2.80464 0.00221 0.00000 0.04591 0.04622 2.85087 R9 2.08235 -0.00062 0.00000 -0.00215 -0.00215 2.08020 R10 2.56139 -0.00016 0.00000 -0.00262 -0.00235 2.55904 R11 2.10916 -0.00009 0.00000 0.00213 0.00213 2.11129 R12 2.15103 0.00038 0.00000 -0.02024 -0.02024 2.13078 R13 2.06407 0.00069 0.00000 -0.00404 -0.00404 2.06003 R14 2.57686 -0.00066 0.00000 -0.00219 -0.00088 2.57598 R15 2.82817 0.00051 0.00000 -0.00242 -0.00143 2.82674 R16 2.06166 -0.00011 0.00000 -0.00308 -0.00308 2.05857 R17 2.82490 0.00007 0.00000 0.00307 0.00291 2.82781 R18 2.07693 0.00008 0.00000 0.00255 0.00255 2.07947 R19 2.73045 -0.00126 0.00000 -0.00514 -0.00510 2.72535 R20 2.07656 0.00008 0.00000 0.00170 0.00170 2.07826 R21 2.30109 0.00045 0.00000 0.00025 0.00025 2.30134 R22 2.66452 0.00068 0.00000 0.00005 -0.00059 2.66393 R23 2.30100 0.00040 0.00000 0.00071 0.00071 2.30171 R24 2.66334 0.00122 0.00000 0.00000 -0.00151 2.66183 A1 1.99985 -0.00084 0.00000 0.01041 0.00909 2.00894 A2 1.94172 0.00056 0.00000 -0.00171 -0.00146 1.94026 A3 1.83405 0.00008 0.00000 0.00357 0.00399 1.83805 A4 1.95721 0.00058 0.00000 -0.01711 -0.01656 1.94065 A5 1.86103 -0.00025 0.00000 0.00705 0.00722 1.86825 A6 1.85785 -0.00016 0.00000 -0.00098 -0.00112 1.85673 A7 1.61563 -0.00078 0.00000 -0.02685 -0.02619 1.58945 A8 2.00991 0.00033 0.00000 0.01334 0.00844 2.01835 A9 2.06701 0.00189 0.00000 0.04432 0.04132 2.10833 A10 1.83151 -0.00482 0.00000 -0.09906 -0.09898 1.73253 A11 1.68685 -0.00138 0.00000 -0.02227 -0.02153 1.66532 A12 2.10367 0.00117 0.00000 0.01446 0.00915 2.11282 A13 2.03152 -0.00035 0.00000 -0.00072 -0.00113 2.03039 A14 2.11646 0.00013 0.00000 0.00626 0.00509 2.12155 A15 2.11471 0.00110 0.00000 0.00681 0.00647 2.12118 A16 1.99133 0.00118 0.00000 0.00046 -0.00042 1.99090 A17 1.82981 0.00126 0.00000 0.04559 0.04460 1.87441 A18 1.94601 0.00314 0.00000 -0.01639 -0.01604 1.92997 A19 1.78567 0.00187 0.00000 0.05129 0.04998 1.83565 A20 1.80060 0.00235 0.00000 0.06080 0.06035 1.86094 A21 1.45703 -0.00446 0.00000 -0.09123 -0.08802 1.36901 A22 1.98325 -0.00333 0.00000 -0.09626 -0.09464 1.88861 A23 1.77496 -0.00174 0.00000 0.00453 0.00393 1.77889 A24 2.18035 0.00344 0.00000 0.07010 0.05855 2.23889 A25 2.09828 0.00065 0.00000 0.02456 0.01839 2.11667 A26 1.87379 0.00114 0.00000 0.00882 0.00575 1.87954 A27 2.23142 0.00146 0.00000 0.02770 0.02427 2.25570 A28 1.88218 -0.00031 0.00000 -0.00429 -0.00377 1.87841 A29 2.10460 0.00056 0.00000 0.01718 0.01386 2.11846 A30 2.12784 0.00074 0.00000 0.00118 0.00096 2.12880 A31 2.07615 0.00015 0.00000 0.01062 0.00973 2.08588 A32 2.07717 -0.00105 0.00000 -0.01521 -0.01550 2.06167 A33 2.06726 0.00170 0.00000 0.01156 0.01046 2.07772 A34 2.13488 -0.00031 0.00000 -0.00324 -0.00298 2.13190 A35 2.07796 -0.00147 0.00000 -0.01069 -0.01030 2.06765 A36 2.35683 0.00024 0.00000 0.00092 0.00008 2.35691 A37 1.89244 -0.00076 0.00000 -0.00301 -0.00139 1.89106 A38 2.03390 0.00051 0.00000 0.00205 0.00123 2.03513 A39 2.36189 -0.00062 0.00000 -0.00613 -0.00630 2.35559 A40 1.88462 0.00034 0.00000 0.00619 0.00594 1.89056 A41 2.03658 0.00032 0.00000 0.00043 0.00026 2.03684 A42 1.87316 -0.00012 0.00000 0.00178 0.00104 1.87420 A43 3.93733 0.00432 0.00000 -0.01593 -0.01646 3.92087 A44 2.40340 -0.00783 0.00000 -0.17175 -0.17204 2.23135 D1 -1.10293 -0.00436 0.00000 -0.08106 -0.08088 -1.18380 D2 -2.98487 0.00138 0.00000 0.04112 0.04154 -2.94333 D3 0.62461 -0.00613 0.00000 -0.11565 -0.11630 0.50831 D4 1.13993 -0.00378 0.00000 -0.09753 -0.09751 1.04242 D5 -0.74201 0.00197 0.00000 0.02465 0.02491 -0.71711 D6 2.86747 -0.00554 0.00000 -0.13212 -0.13294 2.73453 D7 -3.13962 -0.00366 0.00000 -0.09752 -0.09731 3.04625 D8 1.26162 0.00208 0.00000 0.02466 0.02511 1.28672 D9 -1.41209 -0.00543 0.00000 -0.13211 -0.13274 -1.54483 D10 -0.12935 0.00225 0.00000 0.04577 0.04542 -0.08393 D11 -2.06856 -0.00125 0.00000 -0.04183 -0.04221 -2.11076 D12 -2.36440 0.00168 0.00000 0.05446 0.05444 -2.30996 D13 1.97958 -0.00182 0.00000 -0.03314 -0.03318 1.94640 D14 1.89181 0.00172 0.00000 0.06052 0.06031 1.95211 D15 -0.04740 -0.00178 0.00000 -0.02708 -0.02732 -0.07472 D16 -1.06225 0.00074 0.00000 0.02495 0.02115 -1.04110 D17 1.12602 0.00193 0.00000 0.04441 0.04514 1.17116 D18 3.13377 0.00082 0.00000 0.01573 0.01576 -3.13365 D19 0.97802 -0.00006 0.00000 0.01194 0.00906 0.98708 D20 -3.11690 0.00114 0.00000 0.03141 0.03305 -3.08385 D21 -1.10914 0.00002 0.00000 0.00273 0.00367 -1.10547 D22 -3.13945 -0.00089 0.00000 -0.01314 -0.01482 3.12891 D23 -0.95119 0.00030 0.00000 0.00633 0.00917 -0.94202 D24 1.05657 -0.00081 0.00000 -0.02236 -0.02021 1.03636 D25 -0.60332 0.00506 0.00000 0.10682 0.10769 -0.49563 D26 2.62342 0.00608 0.00000 0.14001 0.14101 2.76443 D27 1.08215 0.00373 0.00000 0.07144 0.07141 1.15356 D28 -1.97429 0.00475 0.00000 0.10463 0.10473 -1.86956 D29 3.03201 -0.00264 0.00000 -0.05894 -0.05919 2.97282 D30 -0.02443 -0.00163 0.00000 -0.02575 -0.02587 -0.05031 D31 2.95690 -0.00255 0.00000 -0.02553 -0.02561 2.93129 D32 0.55351 0.00528 0.00000 0.14622 0.14643 0.69994 D33 -1.36053 0.00051 0.00000 0.05771 0.05791 -1.30262 D34 -0.39846 0.00209 0.00000 0.03881 0.03840 -0.36006 D35 -2.80186 0.00992 0.00000 0.21056 0.21044 -2.59142 D36 1.56729 0.00515 0.00000 0.12205 0.12192 1.68921 D37 -2.74935 -0.00555 0.00000 -0.10964 -0.10935 -2.85871 D38 0.46138 -0.00280 0.00000 -0.05092 -0.05065 0.41073 D39 0.16830 -0.00087 0.00000 -0.04315 -0.04295 0.12534 D40 -2.90416 0.00187 0.00000 0.01557 0.01575 -2.88840 D41 -1.65863 0.00477 0.00000 0.13288 0.13513 -1.52350 D42 1.86726 -0.00011 0.00000 0.01570 0.01648 1.88374 D43 0.06717 -0.00188 0.00000 -0.02517 -0.02904 0.03814 D44 -2.69012 -0.00676 0.00000 -0.14235 -0.14769 -2.83780 D45 2.67620 0.00789 0.00000 0.17125 0.17299 2.84919 D46 -0.08110 0.00301 0.00000 0.05407 0.05434 -0.02675 D47 1.01901 0.00109 0.00000 0.06165 0.06166 1.08068 D48 -2.11746 0.00160 0.00000 0.07263 0.07174 -2.04573 D49 -0.53823 0.00721 0.00000 0.16127 0.15975 -0.37848 D50 2.60848 0.00772 0.00000 0.17224 0.16982 2.77830 D51 3.10606 -0.00302 0.00000 -0.04101 -0.04026 3.06581 D52 -0.03042 -0.00251 0.00000 -0.03004 -0.03018 -0.06060 D53 -2.99119 0.00047 0.00000 -0.02199 -0.02183 -3.01302 D54 0.16716 -0.00260 0.00000 -0.06099 -0.06130 0.10586 D55 0.50144 -0.00424 0.00000 -0.13227 -0.13239 0.36905 D56 -2.62340 -0.00731 0.00000 -0.17126 -0.17186 -2.79526 D57 0.05460 -0.00132 0.00000 -0.03089 -0.03013 0.02447 D58 3.11388 -0.00225 0.00000 -0.06265 -0.06190 3.05198 D59 -3.01988 0.00127 0.00000 0.02547 0.02571 -2.99417 D60 0.03939 0.00034 0.00000 -0.00628 -0.00605 0.03334 D61 0.13491 0.00080 0.00000 -0.00852 -0.00878 0.12613 D62 -3.00264 0.00121 0.00000 0.00015 -0.00081 -3.00346 D63 -0.18316 0.00094 0.00000 0.04031 0.04092 -0.14224 D64 2.97161 -0.00147 0.00000 0.00970 0.00975 2.98136 Item Value Threshold Converged? Maximum Force 0.009924 0.000450 NO RMS Force 0.002861 0.000300 NO Maximum Displacement 0.338838 0.001800 NO RMS Displacement 0.078389 0.001200 NO Predicted change in Energy=-1.713399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.440141 0.978525 -0.498411 2 6 0 1.374996 1.547547 0.363273 3 6 0 1.660164 -1.198341 0.555116 4 6 0 2.567632 -0.535436 -0.451350 5 1 0 2.345811 1.344494 -1.553386 6 1 0 3.407234 1.404951 -0.098368 7 1 0 2.446474 -1.004423 -1.458130 8 1 0 3.614482 -0.775061 -0.107722 9 6 0 -0.414459 0.506193 -1.080010 10 1 0 0.102103 1.143280 -1.798096 11 6 0 -0.337115 -0.847927 -0.943775 12 1 0 0.273064 -1.562268 -1.495212 13 1 0 1.567510 -2.292832 0.482614 14 1 0 1.142781 2.609835 0.194584 15 6 0 1.134311 -0.510460 1.596327 16 1 0 0.695995 -1.018580 2.468449 17 6 0 0.998314 0.922399 1.505000 18 1 0 0.491476 1.454095 2.323474 19 6 0 -1.665431 0.960965 -0.397508 20 6 0 -1.517690 -1.290375 -0.137716 21 8 0 -2.175267 2.041897 -0.163564 22 8 0 -1.873053 -2.342729 0.362105 23 8 0 -2.354399 -0.176473 0.070240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483516 0.000000 3 C 2.541068 2.767313 0.000000 4 C 1.520048 2.534720 1.508613 0.000000 5 H 1.120627 2.158077 3.373708 2.190394 0.000000 6 H 1.130107 2.088885 3.202565 2.143508 1.802041 7 H 2.202995 3.313326 2.170034 1.117244 2.353003 8 H 2.146341 3.260620 2.106627 1.127562 2.862165 9 C 2.951287 2.523813 3.143745 3.220725 2.923341 10 H 2.680065 2.540710 3.667199 3.272712 2.265965 11 C 3.353719 3.221489 2.521624 2.962716 3.518015 12 H 3.485034 3.786709 2.502066 2.721961 3.570564 13 H 3.525006 3.847052 1.100796 2.227324 4.240424 14 H 2.196488 1.100380 3.860035 3.512857 2.470581 15 C 2.882741 2.411171 1.354187 2.499603 3.850881 16 H 3.979037 3.387892 2.150065 3.501668 4.947846 17 C 2.468942 1.355080 2.416167 2.900922 3.368626 18 H 3.462152 2.152145 3.395341 3.996036 4.298909 19 C 4.106850 3.188583 4.077950 4.490093 4.192042 20 C 4.576291 4.083188 3.253805 4.166312 4.886032 21 O 4.748145 3.623024 5.072098 5.405604 4.781017 22 O 5.511340 5.067945 3.718939 4.862890 5.921448 23 O 4.964373 4.119041 4.170855 4.962589 5.200142 6 7 8 9 10 6 H 0.000000 7 H 2.928668 0.000000 8 H 2.189861 1.800125 0.000000 9 C 4.046817 3.257280 4.338124 0.000000 10 H 3.725780 3.197543 4.344445 1.090121 0.000000 11 C 4.450879 2.835035 4.039730 1.363152 2.210810 12 H 4.536362 2.244165 3.702687 2.218921 2.727811 13 H 4.170818 2.489791 2.615763 3.768891 4.376748 14 H 2.581728 4.182577 4.202169 2.911167 2.684133 15 C 3.421545 3.360875 3.020768 3.255005 3.914386 16 H 4.451165 4.299116 3.900452 4.018657 4.819726 17 C 2.933691 3.819680 3.510923 2.975136 3.429640 18 H 3.790697 4.915980 4.542358 3.647320 4.151574 19 C 5.100837 4.679256 5.565541 1.495847 2.262535 20 C 5.614376 4.188062 5.158066 2.309264 3.362034 21 O 5.619099 5.684757 6.438910 2.509722 2.943743 22 O 6.491423 4.874693 5.726374 3.510492 4.551920 23 O 5.977102 5.105859 6.001459 2.356369 3.356610 11 12 13 14 15 11 C 0.000000 12 H 1.089350 0.000000 13 H 2.783871 2.474087 0.000000 14 H 3.929640 4.584567 4.929452 0.000000 15 C 2.954843 3.377226 2.145895 3.420702 0.000000 16 H 3.569273 4.023068 2.515313 4.305285 1.100411 17 C 3.303623 3.962427 3.421544 2.141379 1.442193 18 H 4.081763 4.871192 4.311157 2.508407 2.191223 19 C 2.309745 3.365921 4.670516 3.309894 3.738854 20 C 1.496413 2.263520 3.302755 4.732882 3.263171 21 O 3.512636 4.556052 5.763315 3.385301 4.534871 22 O 2.509754 2.943564 3.443035 5.800966 3.731588 23 O 2.355527 3.357771 4.475533 4.473169 3.822510 16 17 18 19 20 16 H 0.000000 17 C 2.187928 0.000000 18 H 2.485351 1.099766 0.000000 19 C 4.208163 3.273616 3.507017 0.000000 20 C 3.430214 3.731643 4.198372 2.271091 0.000000 21 O 4.953600 3.756195 3.693561 1.217816 3.396633 22 O 3.576320 4.495778 4.884039 3.396250 1.218012 23 O 3.970573 3.808771 3.979299 1.409692 1.408582 21 22 23 21 O 0.000000 22 O 4.426354 0.000000 23 O 2.237838 2.238201 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 2.469389 0.771259 -0.616607 2 6 0 1.527948 1.350619 0.372762 3 6 0 1.522073 -1.414678 0.267304 4 6 0 2.433036 -0.744053 -0.730855 5 1 0 2.350995 1.256093 -1.619963 6 1 0 3.500108 1.050926 -0.247084 7 1 0 2.199589 -1.087356 -1.768102 8 1 0 3.466501 -1.125179 -0.489839 9 6 0 -0.450090 0.659088 -1.033929 10 1 0 0.087968 1.313276 -1.720147 11 6 0 -0.513212 -0.702588 -1.040034 12 1 0 -0.019967 -1.412345 -1.703087 13 1 0 1.305883 -2.479773 0.092415 14 1 0 1.403483 2.443048 0.328660 15 6 0 1.139707 -0.792306 1.407599 16 1 0 0.702865 -1.343509 2.253913 17 6 0 1.156021 0.648426 1.470413 18 1 0 0.761726 1.138306 2.372652 19 6 0 -1.599412 1.163738 -0.220329 20 6 0 -1.683313 -1.105700 -0.198835 21 8 0 -1.972501 2.259828 0.157121 22 8 0 -2.120326 -2.163645 0.217487 23 8 0 -2.378676 0.059277 0.179848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334327 0.7436984 0.5875052 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 458.2128796538 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999480 -0.020076 0.006894 -0.024252 Ang= -3.69 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) = -0.658782556744E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9986 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 -0.000553539 -0.001696686 -0.003030651 2 6 0.014212558 0.006586633 0.013784243 3 6 0.014850467 0.006366730 -0.002365708 4 6 -0.009797640 -0.008167312 0.015783388 5 1 -0.001343327 -0.001581053 -0.000470523 6 1 0.000019921 0.001909865 -0.001802451 7 1 -0.002123107 0.001724543 -0.001495832 8 1 0.000591994 -0.001875623 -0.001801631 9 6 -0.013509152 -0.008785960 -0.014045134 10 1 0.005137018 0.003141731 0.005698636 11 6 -0.011302770 0.004921955 -0.008866502 12 1 0.004214640 -0.000725029 0.004413172 13 1 0.002794142 0.000704501 0.000679811 14 1 -0.002457410 -0.000075616 -0.001756306 15 6 0.000829995 -0.000993389 -0.004191597 16 1 -0.001587701 -0.000108718 -0.000996830 17 6 -0.001685837 -0.001535689 -0.003985155 18 1 -0.003035550 -0.000760150 -0.001350667 19 6 0.002858426 0.001332464 0.003739348 20 6 0.002797543 -0.000661361 0.002614823 21 8 -0.001056264 0.000176966 -0.002084923 22 8 -0.001109098 -0.000694355 -0.002237027 23 8 0.001254692 0.000795554 0.003767516 ------------------------------------------------------------------- Cartesian Forces: Max 0.015783388 RMS 0.005503027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015903084 RMS 0.002847993 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 --- -0.41106 0.00074 0.00160 0.00620 0.00695 Eigenvalues --- 0.00917 0.01029 0.01209 0.01268 0.01712 Eigenvalues --- 0.01982 0.02113 0.02195 0.02512 0.02682 Eigenvalues --- 0.02965 0.03326 0.03437 0.03793 0.04040 Eigenvalues --- 0.04433 0.04949 0.05310 0.05527 0.07301 Eigenvalues --- 0.07844 0.08381 0.08702 0.09555 0.09946 Eigenvalues --- 0.10177 0.10651 0.11671 0.12979 0.14158 Eigenvalues --- 0.16564 0.18425 0.18470 0.20408 0.25540 Eigenvalues --- 0.27343 0.27901 0.29399 0.31253 0.31566 Eigenvalues --- 0.31779 0.32192 0.32516 0.33522 0.35659 Eigenvalues --- 0.36152 0.36818 0.37048 0.38777 0.41263 Eigenvalues --- 0.42273 0.42870 0.49287 0.52496 0.67207 Eigenvalues --- 0.78488 1.19034 1.20289 Eigenvectors required to have negative eigenvalues: R5 A22 D1 D27 D48 1 0.53678 0.32496 -0.23280 0.23204 -0.22079 A10 D28 D47 D7 D4 1 -0.19415 0.18972 -0.18593 -0.17348 -0.16248 RFO step: Lambda0=1.393257544D-03 Lambda=-8.99716685D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07844476 RMS(Int)= 0.00220402 Iteration 2 RMS(Cart)= 0.00280732 RMS(Int)= 0.00083556 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00083556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80344 0.00151 0.00000 0.00088 0.00110 2.80454 R2 2.87247 0.00218 0.00000 0.01991 0.02018 2.89265 R3 2.11768 0.00004 0.00000 0.00153 0.00153 2.11921 R4 2.13559 0.00010 0.00000 -0.00490 -0.00490 2.13069 R5 4.76931 0.01181 0.00000 -0.05531 -0.05531 4.71401 R6 2.07942 0.00071 0.00000 -0.00146 -0.00146 2.07796 R7 2.56073 -0.00206 0.00000 0.01672 0.01673 2.57746 R8 2.85087 -0.01590 0.00000 -0.12206 -0.12205 2.72881 R9 2.08020 -0.00098 0.00000 0.00383 0.00383 2.08403 R10 2.55904 -0.00337 0.00000 0.01526 0.01498 2.57402 R11 2.11129 0.00085 0.00000 0.01939 0.01939 2.13067 R12 2.13078 0.00040 0.00000 0.01608 0.01608 2.14686 R13 2.06003 0.00052 0.00000 -0.00057 -0.00057 2.05946 R14 2.57598 -0.00393 0.00000 0.00903 0.00950 2.58548 R15 2.82674 0.00030 0.00000 -0.00236 -0.00190 2.82484 R16 2.05857 0.00060 0.00000 0.00237 0.00237 2.06094 R17 2.82781 -0.00058 0.00000 -0.00153 -0.00171 2.82610 R18 2.07947 -0.00011 0.00000 0.00158 0.00158 2.08105 R19 2.72535 0.00087 0.00000 -0.02061 -0.02088 2.70447 R20 2.07826 0.00003 0.00000 0.00017 0.00017 2.07843 R21 2.30134 0.00020 0.00000 0.00043 0.00043 2.30177 R22 2.66393 0.00035 0.00000 0.00084 0.00067 2.66460 R23 2.30171 0.00001 0.00000 0.00087 0.00087 2.30257 R24 2.66183 0.00021 0.00000 -0.00105 -0.00163 2.66021 A1 2.00894 -0.00041 0.00000 -0.02650 -0.02678 1.98216 A2 1.94026 -0.00055 0.00000 0.00164 0.00082 1.94108 A3 1.83805 0.00081 0.00000 0.02167 0.02180 1.85985 A4 1.94065 0.00171 0.00000 -0.02225 -0.02272 1.91792 A5 1.86825 -0.00142 0.00000 0.03332 0.03362 1.90187 A6 1.85673 -0.00024 0.00000 -0.00153 -0.00139 1.85534 A7 1.58945 0.00453 0.00000 0.00281 0.00348 1.59293 A8 2.01835 0.00116 0.00000 0.01828 0.01669 2.03504 A9 2.10833 -0.00250 0.00000 0.01758 0.01591 2.12425 A10 1.73253 -0.00731 0.00000 -0.06453 -0.06470 1.66783 A11 1.66532 0.00095 0.00000 -0.05271 -0.05279 1.61253 A12 2.11282 0.00187 0.00000 0.00091 -0.00370 2.10912 A13 2.03039 -0.00197 0.00000 0.00797 0.00831 2.03871 A14 2.12155 0.00183 0.00000 0.00566 0.00481 2.12636 A15 2.12118 0.00040 0.00000 -0.01576 -0.01536 2.10581 A16 1.99090 0.00220 0.00000 0.04680 0.04656 2.03746 A17 1.87441 -0.00021 0.00000 -0.01301 -0.01389 1.86052 A18 1.92997 -0.00077 0.00000 0.05239 0.05234 1.98231 A19 1.83565 -0.00057 0.00000 0.01667 0.01632 1.85197 A20 1.86094 0.00062 0.00000 -0.03273 -0.03353 1.82741 A21 1.36901 -0.00420 0.00000 -0.03369 -0.03253 1.33649 A22 1.88861 0.00583 0.00000 -0.09164 -0.09082 1.79779 A23 1.77889 -0.00401 0.00000 0.01674 0.01601 1.79489 A24 2.23889 0.00123 0.00000 0.02891 0.02391 2.26281 A25 2.11667 0.00009 0.00000 0.00784 0.00627 2.12294 A26 1.87954 -0.00049 0.00000 0.00183 0.00059 1.88013 A27 2.25570 -0.00022 0.00000 0.01472 0.01428 2.26998 A28 1.87841 0.00169 0.00000 -0.00056 -0.00067 1.87774 A29 2.11846 -0.00070 0.00000 -0.00253 -0.00307 2.11539 A30 2.12880 -0.00050 0.00000 -0.00625 -0.00571 2.12308 A31 2.08588 0.00097 0.00000 0.01109 0.01004 2.09592 A32 2.06167 -0.00035 0.00000 -0.00535 -0.00485 2.05682 A33 2.07772 0.00017 0.00000 0.00104 0.00029 2.07802 A34 2.13190 -0.00022 0.00000 -0.01526 -0.01492 2.11698 A35 2.06765 0.00018 0.00000 0.01360 0.01399 2.08164 A36 2.35691 -0.00042 0.00000 -0.00144 -0.00154 2.35537 A37 1.89106 0.00031 0.00000 -0.00003 0.00017 1.89123 A38 2.03513 0.00011 0.00000 0.00152 0.00142 2.03655 A39 2.35559 0.00006 0.00000 -0.00334 -0.00298 2.35261 A40 1.89056 -0.00056 0.00000 0.00357 0.00281 1.89337 A41 2.03684 0.00050 0.00000 -0.00006 0.00031 2.03715 A42 1.87420 -0.00078 0.00000 0.00640 0.00532 1.87952 A43 3.92087 0.00142 0.00000 0.09919 0.09890 4.01977 A44 2.23135 -0.00061 0.00000 -0.01547 -0.01584 2.21551 D1 -1.18380 -0.00689 0.00000 -0.02177 -0.02186 -1.20566 D2 -2.94333 -0.00110 0.00000 0.04675 0.04712 -2.89620 D3 0.50831 -0.00328 0.00000 -0.08002 -0.08040 0.42790 D4 1.04242 -0.00535 0.00000 -0.07379 -0.07383 0.96859 D5 -0.71711 0.00044 0.00000 -0.00527 -0.00484 -0.72195 D6 2.73453 -0.00174 0.00000 -0.13204 -0.13237 2.60216 D7 3.04625 -0.00545 0.00000 -0.06281 -0.06281 2.98344 D8 1.28672 0.00034 0.00000 0.00571 0.00617 1.29290 D9 -1.54483 -0.00184 0.00000 -0.12107 -0.12135 -1.66618 D10 -0.08393 -0.00019 0.00000 0.00779 0.00786 -0.07607 D11 -2.11076 -0.00060 0.00000 -0.03090 -0.03038 -2.14115 D12 -2.30996 -0.00059 0.00000 0.04778 0.04721 -2.26275 D13 1.94640 -0.00100 0.00000 0.00909 0.00896 1.95535 D14 1.95211 -0.00038 0.00000 0.04207 0.04190 1.99402 D15 -0.07472 -0.00079 0.00000 0.00338 0.00365 -0.07106 D16 -1.04110 -0.00093 0.00000 0.00820 0.00684 -1.03426 D17 1.17116 -0.00077 0.00000 0.03083 0.03177 1.20293 D18 -3.13365 -0.00096 0.00000 0.00630 0.00653 -3.12712 D19 0.98708 0.00037 0.00000 0.02083 0.01860 1.00569 D20 -3.08385 0.00053 0.00000 0.04346 0.04354 -3.04031 D21 -1.10547 0.00035 0.00000 0.01893 0.01830 -1.08717 D22 3.12891 0.00096 0.00000 -0.00570 -0.00601 3.12291 D23 -0.94202 0.00112 0.00000 0.01693 0.01893 -0.92309 D24 1.03636 0.00093 0.00000 -0.00760 -0.00632 1.03005 D25 -0.49563 0.00338 0.00000 0.09014 0.09031 -0.40532 D26 2.76443 0.00206 0.00000 0.09529 0.09544 2.85987 D27 1.15356 0.00891 0.00000 0.06402 0.06377 1.21733 D28 -1.86956 0.00759 0.00000 0.06917 0.06890 -1.80066 D29 2.97282 0.00126 0.00000 -0.04680 -0.04637 2.92644 D30 -0.05031 -0.00006 0.00000 -0.04165 -0.04124 -0.09155 D31 2.93129 0.00082 0.00000 0.07442 0.07425 3.00554 D32 0.69994 0.00143 0.00000 0.08989 0.09009 0.79003 D33 -1.30262 0.00138 0.00000 0.09442 0.09468 -1.20794 D34 -0.36006 0.00273 0.00000 0.05733 0.05705 -0.30301 D35 -2.59142 0.00334 0.00000 0.07280 0.07289 -2.51852 D36 1.68921 0.00329 0.00000 0.07734 0.07748 1.76670 D37 -2.85871 -0.00182 0.00000 -0.05708 -0.05702 -2.91573 D38 0.41073 -0.00287 0.00000 -0.05197 -0.05197 0.35876 D39 0.12534 0.00000 0.00000 -0.07291 -0.07276 0.05258 D40 -2.88840 -0.00105 0.00000 -0.06780 -0.06771 -2.95611 D41 -1.52350 0.00078 0.00000 0.05617 0.05720 -1.46631 D42 1.88374 -0.00246 0.00000 0.00773 0.00825 1.89199 D43 0.03814 0.00023 0.00000 -0.05084 -0.05198 -0.01384 D44 -2.83780 -0.00300 0.00000 -0.09928 -0.10093 -2.93873 D45 2.84919 0.00296 0.00000 0.07779 0.07827 2.92746 D46 -0.02675 -0.00028 0.00000 0.02935 0.02931 0.00256 D47 1.08068 -0.00311 0.00000 0.11388 0.11392 1.19459 D48 -2.04573 -0.00368 0.00000 0.10972 0.10950 -1.93623 D49 -0.37848 0.00419 0.00000 0.14263 0.14200 -0.23648 D50 2.77830 0.00362 0.00000 0.13847 0.13759 2.91589 D51 3.06581 0.00142 0.00000 0.01992 0.02022 3.08603 D52 -0.06060 0.00085 0.00000 0.01576 0.01581 -0.04479 D53 -3.01302 -0.00023 0.00000 -0.07518 -0.07512 -3.08814 D54 0.10586 -0.00041 0.00000 -0.06530 -0.06529 0.04057 D55 0.36905 -0.00321 0.00000 -0.12216 -0.12200 0.24705 D56 -2.79526 -0.00338 0.00000 -0.11229 -0.11217 -2.90743 D57 0.02447 0.00112 0.00000 -0.02391 -0.02367 0.00080 D58 3.05198 0.00237 0.00000 -0.03081 -0.03065 3.02133 D59 -2.99417 0.00013 0.00000 -0.01887 -0.01869 -3.01286 D60 0.03334 0.00137 0.00000 -0.02577 -0.02567 0.00767 D61 0.12613 -0.00117 0.00000 -0.05628 -0.05643 0.06971 D62 -3.00346 -0.00161 0.00000 -0.05954 -0.05990 -3.06335 D63 -0.14224 0.00110 0.00000 0.07372 0.07401 -0.06823 D64 2.98136 0.00096 0.00000 0.08149 0.08177 3.06313 Item Value Threshold Converged? Maximum Force 0.015903 0.000450 NO RMS Force 0.002848 0.000300 NO Maximum Displacement 0.322761 0.001800 NO RMS Displacement 0.078759 0.001200 NO Predicted change in Energy=-5.321744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.437307 0.965685 -0.504849 2 6 0 1.375679 1.527679 0.366732 3 6 0 1.678952 -1.228621 0.508663 4 6 0 2.538315 -0.560329 -0.440069 5 1 0 2.305150 1.294458 -1.568833 6 1 0 3.411191 1.412679 -0.154089 7 1 0 2.451148 -0.963449 -1.489430 8 1 0 3.602956 -0.802079 -0.125822 9 6 0 -0.406342 0.551684 -1.080537 10 1 0 0.144364 1.201283 -1.760574 11 6 0 -0.278327 -0.792872 -0.862158 12 1 0 0.392051 -1.518360 -1.324414 13 1 0 1.652384 -2.330283 0.465647 14 1 0 1.095716 2.575946 0.188148 15 6 0 1.084342 -0.559148 1.535112 16 1 0 0.605712 -1.091639 2.371835 17 6 0 0.925370 0.861576 1.468478 18 1 0 0.343825 1.374759 2.248310 19 6 0 -1.663541 1.003931 -0.410108 20 6 0 -1.454004 -1.232568 -0.049144 21 8 0 -2.215935 2.077880 -0.251610 22 8 0 -1.805385 -2.286097 0.452131 23 8 0 -2.295852 -0.122839 0.154517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484098 0.000000 3 C 2.533237 2.776565 0.000000 4 C 1.530724 2.522385 1.444026 0.000000 5 H 1.121436 2.159797 3.327769 2.183738 0.000000 6 H 1.127513 2.104231 3.227439 2.176341 1.799668 7 H 2.165906 3.287505 2.158467 1.127503 2.264015 8 H 2.151136 3.260543 2.070338 1.136070 2.856930 9 C 2.930726 2.494544 3.169147 3.212129 2.853478 10 H 2.624870 2.479537 3.661807 3.252386 2.171277 11 C 3.254975 3.103364 2.428985 2.857570 3.395687 12 H 3.320427 3.620201 2.258369 2.511242 3.410518 13 H 3.524397 3.869137 1.102822 2.176679 4.207608 14 H 2.207499 1.099606 3.862334 3.508841 2.488357 15 C 2.883933 2.409323 1.362114 2.452627 3.815849 16 H 3.982792 3.387346 2.154535 3.453121 4.910236 17 C 2.488134 1.363934 2.420342 2.875057 3.363992 18 H 3.482800 2.151381 3.403898 3.973377 4.292298 19 C 4.102121 3.180354 4.123190 4.483682 4.144582 20 C 4.492470 3.974798 3.182228 4.067350 4.777715 21 O 4.791010 3.685751 5.165377 5.440456 4.773787 22 O 5.430500 4.967026 3.641711 4.758364 5.813878 23 O 4.901269 4.031052 4.140922 4.890204 5.113500 6 7 8 9 10 6 H 0.000000 7 H 2.889776 0.000000 8 H 2.223224 1.792242 0.000000 9 C 4.021589 3.260071 4.338043 0.000000 10 H 3.646593 3.175033 4.318302 1.089820 0.000000 11 C 4.356416 2.805815 3.950523 1.368177 2.227661 12 H 4.367592 2.138933 3.501369 2.232037 2.765510 13 H 4.181775 2.515668 2.547543 3.864553 4.438710 14 H 2.613759 4.144728 4.218516 2.821945 2.567544 15 C 3.486507 3.343572 3.026736 3.209004 3.852820 16 H 4.530189 4.281523 3.912238 3.955203 4.748383 17 C 3.019229 3.795778 3.532563 2.892571 3.339483 18 H 3.896369 4.886586 4.582254 3.510188 4.017590 19 C 5.097601 4.686810 5.574808 1.494842 2.265221 20 C 5.538815 4.170978 5.075829 2.311909 3.377485 21 O 5.667147 5.706448 6.493803 2.508192 2.935372 22 O 6.423482 4.861803 5.637951 3.515593 4.567210 23 O 5.918056 5.093445 5.944399 2.355968 3.372762 11 12 13 14 15 11 C 0.000000 12 H 1.090605 0.000000 13 H 2.802560 2.334946 0.000000 14 H 3.786829 4.421123 4.945500 0.000000 15 C 2.767381 3.094551 2.145542 3.412221 0.000000 16 H 3.365932 3.726929 2.502662 4.296484 1.101244 17 C 3.101282 3.707933 3.423768 2.146469 1.431142 18 H 3.841967 4.597479 4.314806 2.500492 2.190208 19 C 2.313368 3.379847 4.783230 3.231508 3.711868 20 C 1.495508 2.261838 3.334612 4.589353 3.067012 21 O 3.516862 4.570060 5.908490 3.377646 4.586734 22 O 2.507785 2.928184 3.458078 5.667939 3.536343 23 O 2.356476 3.370391 4.534112 4.334432 3.677243 16 17 18 19 20 16 H 0.000000 17 C 2.175611 0.000000 18 H 2.483337 1.099859 0.000000 19 C 4.156938 3.201846 3.351749 0.000000 20 C 3.181733 3.514262 3.912625 2.275111 0.000000 21 O 4.988989 3.782314 3.646416 1.218043 3.403028 22 O 3.305356 4.289269 4.609471 3.404095 1.218470 23 O 3.778114 3.615500 3.687094 1.410046 1.407722 21 22 23 21 O 0.000000 22 O 4.439381 0.000000 23 O 2.239306 2.238038 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 2.423697 0.927041 -0.514857 2 6 0 1.425799 1.385341 0.483494 3 6 0 1.605099 -1.368387 0.176661 4 6 0 2.455636 -0.592691 -0.695172 5 1 0 2.264037 1.425624 -1.506595 6 1 0 3.430882 1.273479 -0.144931 7 1 0 2.307180 -0.820238 -1.789451 8 1 0 3.519651 -0.923519 -0.473633 9 6 0 -0.457237 0.723396 -1.012754 10 1 0 0.095261 1.450280 -1.607810 11 6 0 -0.383609 -0.642797 -1.014360 12 1 0 0.232736 -1.311798 -1.616005 13 1 0 1.525218 -2.447289 -0.037359 14 1 0 1.188246 2.458980 0.485080 15 6 0 1.084639 -0.847268 1.322484 16 1 0 0.615921 -1.486382 2.087060 17 6 0 0.989838 0.571199 1.487201 18 1 0 0.465091 0.976783 2.364601 19 6 0 -1.663633 1.113172 -0.220772 20 6 0 -1.544647 -1.158821 -0.225531 21 8 0 -2.158215 2.169470 0.130297 22 8 0 -1.924382 -2.263737 0.120346 23 8 0 -2.324618 -0.062862 0.189441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2503144 0.7702242 0.5981541 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 461.2066541748 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999279 -0.022856 0.011546 -0.028030 Ang= -4.35 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) = -0.653181561614E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9986 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 -0.004525034 -0.004117058 0.002618583 2 6 0.004783882 0.000709973 0.017406282 3 6 -0.011799174 -0.008213483 0.036493493 4 6 0.033277332 0.018285632 -0.025190267 5 1 -0.000800503 0.000152250 0.000211173 6 1 -0.000166884 -0.000404488 -0.000625957 7 1 -0.002932985 -0.001897817 0.003048908 8 1 -0.001257001 -0.000619991 -0.001393222 9 6 -0.008321368 -0.012904067 -0.005999097 10 1 0.001267297 0.000792531 0.002169773 11 6 -0.015604032 0.007826931 -0.014199056 12 1 -0.001887636 -0.000182785 -0.001931052 13 1 0.000489771 -0.000331096 0.000824868 14 1 0.000932988 0.001026627 -0.000067471 15 6 0.001175051 -0.011298153 -0.001995095 16 1 -0.000113926 -0.000680048 -0.000600850 17 6 0.004645473 0.012736926 -0.013450018 18 1 -0.001547075 -0.001156579 -0.000384799 19 6 0.002877276 -0.000587854 0.001600047 20 6 0.001855311 0.000305859 0.002209281 21 8 -0.000801556 -0.000148002 -0.001248046 22 8 -0.000877393 -0.000320051 -0.001435857 23 8 -0.000669814 0.001024741 0.001938378 ------------------------------------------------------------------- Cartesian Forces: Max 0.036493493 RMS 0.008797139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032760952 RMS 0.006815002 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 --- -0.39059 -0.01036 0.00083 0.00453 0.00730 Eigenvalues --- 0.00961 0.01113 0.01229 0.01335 0.01827 Eigenvalues --- 0.01913 0.01999 0.02111 0.02636 0.02807 Eigenvalues --- 0.03183 0.03250 0.03705 0.04015 0.04229 Eigenvalues --- 0.04586 0.05133 0.05312 0.05603 0.07499 Eigenvalues --- 0.07655 0.08631 0.08727 0.09828 0.10096 Eigenvalues --- 0.10419 0.10867 0.11632 0.12950 0.13938 Eigenvalues --- 0.16496 0.18273 0.18584 0.20118 0.25779 Eigenvalues --- 0.27818 0.28162 0.29324 0.31241 0.31561 Eigenvalues --- 0.31741 0.32184 0.32503 0.33581 0.35579 Eigenvalues --- 0.36136 0.37024 0.37283 0.38744 0.41192 Eigenvalues --- 0.42268 0.42954 0.49203 0.52470 0.67190 Eigenvalues --- 0.78391 1.19036 1.20279 Eigenvectors required to have negative eigenvalues: R5 A22 D27 D1 A10 1 -0.51312 -0.27882 -0.25605 0.24006 0.21859 D28 D7 D4 D48 A21 1 -0.21669 0.19948 0.19366 0.17139 0.15192 RFO step: Lambda0=1.006333879D-02 Lambda=-1.64857552D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.05775638 RMS(Int)= 0.00425720 Iteration 2 RMS(Cart)= 0.00973547 RMS(Int)= 0.00024202 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00024198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80454 0.00308 0.00000 -0.00026 -0.00010 2.80444 R2 2.89265 -0.00184 0.00000 -0.01324 -0.01326 2.87939 R3 2.11921 -0.00006 0.00000 0.00080 0.00080 2.12001 R4 2.13069 -0.00050 0.00000 -0.00030 -0.00030 2.13039 R5 4.71401 0.02727 0.00000 -0.24655 -0.24655 4.46746 R6 2.07796 0.00075 0.00000 0.00234 0.00234 2.08029 R7 2.57746 -0.00900 0.00000 0.00142 0.00149 2.57895 R8 2.72881 0.03276 0.00000 0.07875 0.07859 2.80740 R9 2.08403 0.00029 0.00000 -0.00303 -0.00303 2.08100 R10 2.57402 -0.00863 0.00000 0.00555 0.00549 2.57951 R11 2.13067 -0.00193 0.00000 -0.00964 -0.00964 2.12103 R12 2.14686 -0.00143 0.00000 -0.01935 -0.01935 2.12751 R13 2.05946 -0.00024 0.00000 0.00275 0.00275 2.06221 R14 2.58548 -0.00974 0.00000 0.00966 0.00965 2.59513 R15 2.82484 0.00050 0.00000 0.00626 0.00621 2.83105 R16 2.06094 -0.00022 0.00000 -0.00062 -0.00062 2.06032 R17 2.82610 0.00015 0.00000 -0.00755 -0.00750 2.81860 R18 2.08105 -0.00008 0.00000 0.00027 0.00027 2.08132 R19 2.70447 0.00858 0.00000 -0.00990 -0.00988 2.69459 R20 2.07843 0.00001 0.00000 0.00055 0.00055 2.07898 R21 2.30177 0.00007 0.00000 0.00126 0.00126 2.30303 R22 2.66460 -0.00100 0.00000 -0.00401 -0.00404 2.66056 R23 2.30257 -0.00006 0.00000 0.00093 0.00093 2.30350 R24 2.66021 -0.00157 0.00000 0.00143 0.00147 2.66168 A1 1.98216 0.00629 0.00000 0.00299 0.00324 1.98540 A2 1.94108 -0.00385 0.00000 -0.00658 -0.00678 1.93430 A3 1.85985 0.00005 0.00000 0.00377 0.00384 1.86369 A4 1.91792 0.00388 0.00000 0.00322 0.00329 1.92121 A5 1.90187 -0.00789 0.00000 -0.00439 -0.00461 1.89726 A6 1.85534 0.00085 0.00000 0.00083 0.00087 1.85621 A7 1.59293 0.01362 0.00000 0.04562 0.04543 1.63836 A8 2.03504 0.00036 0.00000 -0.00500 -0.00438 2.03065 A9 2.12425 -0.00241 0.00000 0.01565 0.01522 2.13947 A10 1.66783 -0.01609 0.00000 -0.04992 -0.04986 1.61797 A11 1.61253 0.00708 0.00000 0.00873 0.00797 1.62050 A12 2.10912 0.00112 0.00000 -0.01146 -0.01166 2.09746 A13 2.03871 0.00082 0.00000 -0.00902 -0.00901 2.02970 A14 2.12636 -0.00056 0.00000 -0.00435 -0.00470 2.12166 A15 2.10581 0.00007 0.00000 0.00912 0.00907 2.11488 A16 2.03746 -0.00716 0.00000 -0.01767 -0.01784 2.01962 A17 1.86052 0.00136 0.00000 0.03169 0.03187 1.89239 A18 1.98231 -0.00084 0.00000 -0.03338 -0.03323 1.94908 A19 1.85197 0.00075 0.00000 0.01187 0.01188 1.86385 A20 1.82741 0.00026 0.00000 0.03434 0.03463 1.86204 A21 1.33649 -0.00735 0.00000 0.04628 0.04590 1.38239 A22 1.79779 0.02384 0.00000 0.02059 0.02021 1.81801 A23 1.79489 -0.01221 0.00000 -0.04338 -0.04328 1.75162 A24 2.26281 0.00155 0.00000 0.01296 0.01176 2.27457 A25 2.12294 -0.00010 0.00000 -0.00997 -0.00937 2.11356 A26 1.88013 -0.00236 0.00000 -0.00901 -0.00896 1.87117 A27 2.26998 -0.00189 0.00000 -0.00198 -0.00199 2.26799 A28 1.87774 0.00346 0.00000 0.00527 0.00509 1.88283 A29 2.11539 -0.00118 0.00000 -0.00750 -0.00752 2.10787 A30 2.12308 0.00030 0.00000 -0.00219 -0.00218 2.12090 A31 2.09592 -0.00160 0.00000 -0.00328 -0.00335 2.09258 A32 2.05682 0.00172 0.00000 0.00477 0.00480 2.06162 A33 2.07802 0.00696 0.00000 -0.00196 -0.00189 2.07613 A34 2.11698 -0.00301 0.00000 -0.00276 -0.00278 2.11420 A35 2.08164 -0.00343 0.00000 0.00510 0.00504 2.08668 A36 2.35537 -0.00132 0.00000 -0.00469 -0.00458 2.35079 A37 1.89123 0.00265 0.00000 0.00491 0.00468 1.89590 A38 2.03655 -0.00131 0.00000 -0.00018 -0.00006 2.03648 A39 2.35261 0.00038 0.00000 0.00223 0.00225 2.35486 A40 1.89337 -0.00064 0.00000 0.00074 0.00065 1.89402 A41 2.03715 0.00027 0.00000 -0.00286 -0.00284 2.03431 A42 1.87952 -0.00288 0.00000 0.00080 0.00057 1.88009 A43 4.01977 -0.00800 0.00000 -0.05105 -0.05107 3.96870 A44 2.21551 0.00170 0.00000 -0.06980 -0.06974 2.14578 D1 -1.20566 -0.01828 0.00000 -0.04279 -0.04307 -1.24874 D2 -2.89620 -0.00717 0.00000 -0.00952 -0.00969 -2.90590 D3 0.42790 -0.00164 0.00000 -0.00325 -0.00333 0.42458 D4 0.96859 -0.01130 0.00000 -0.04142 -0.04160 0.92699 D5 -0.72195 -0.00019 0.00000 -0.00815 -0.00822 -0.73017 D6 2.60216 0.00534 0.00000 -0.00189 -0.00185 2.60030 D7 2.98344 -0.01224 0.00000 -0.04166 -0.04187 2.94156 D8 1.29290 -0.00113 0.00000 -0.00839 -0.00849 1.28440 D9 -1.66618 0.00440 0.00000 -0.00213 -0.00213 -1.66831 D10 -0.07607 -0.00136 0.00000 0.02856 0.02833 -0.04774 D11 -2.14115 0.00105 0.00000 0.00098 0.00085 -2.14030 D12 -2.26275 -0.00406 0.00000 0.03248 0.03228 -2.23048 D13 1.95535 -0.00165 0.00000 0.00490 0.00480 1.96015 D14 1.99402 -0.00274 0.00000 0.03219 0.03204 2.02605 D15 -0.07106 -0.00033 0.00000 0.00461 0.00456 -0.06650 D16 -1.03426 0.00000 0.00000 -0.00406 -0.00411 -1.03836 D17 1.20293 -0.00208 0.00000 0.01174 0.01272 1.21565 D18 -3.12712 -0.00073 0.00000 -0.00581 -0.00526 -3.13238 D19 1.00569 0.00081 0.00000 -0.00731 -0.00814 0.99755 D20 -3.04031 -0.00127 0.00000 0.00849 0.00869 -3.03162 D21 -1.08717 0.00008 0.00000 -0.00905 -0.00930 -1.09647 D22 3.12291 0.00119 0.00000 -0.02307 -0.02381 3.09910 D23 -0.92309 -0.00089 0.00000 -0.00727 -0.00698 -0.93007 D24 1.03005 0.00047 0.00000 -0.02482 -0.02497 1.00508 D25 -0.40532 0.00030 0.00000 -0.01179 -0.01203 -0.41736 D26 2.85987 -0.00445 0.00000 -0.01581 -0.01594 2.84393 D27 1.21733 0.02056 0.00000 0.04851 0.04835 1.26568 D28 -1.80066 0.01581 0.00000 0.04449 0.04444 -1.75622 D29 2.92644 0.00616 0.00000 -0.00609 -0.00633 2.92012 D30 -0.09155 0.00141 0.00000 -0.01011 -0.01024 -0.10179 D31 3.00554 0.00162 0.00000 -0.00992 -0.01001 2.99554 D32 0.79003 -0.00007 0.00000 0.05988 0.05973 0.84976 D33 -1.20794 -0.00041 0.00000 0.02841 0.02832 -1.17961 D34 -0.30301 0.00381 0.00000 -0.03769 -0.03767 -0.34068 D35 -2.51852 0.00211 0.00000 0.03211 0.03207 -2.48646 D36 1.76670 0.00177 0.00000 0.00064 0.00066 1.76736 D37 -2.91573 -0.00067 0.00000 0.01821 0.01824 -2.89749 D38 0.35876 -0.00458 0.00000 0.02416 0.02423 0.38299 D39 0.05258 0.00166 0.00000 -0.01237 -0.01254 0.04004 D40 -2.95611 -0.00224 0.00000 -0.00643 -0.00655 -2.96266 D41 -1.46631 -0.00644 0.00000 -0.07365 -0.07384 -1.54015 D42 1.89199 -0.00851 0.00000 -0.05049 -0.05067 1.84132 D43 -0.01384 0.00341 0.00000 0.00513 0.00532 -0.00852 D44 -2.93873 0.00133 0.00000 0.02829 0.02849 -2.91024 D45 2.92746 -0.00194 0.00000 -0.03102 -0.03104 2.89642 D46 0.00256 -0.00402 0.00000 -0.00786 -0.00787 -0.00530 D47 1.19459 -0.01290 0.00000 0.03048 0.03027 1.22486 D48 -1.93623 -0.01554 0.00000 0.02535 0.02515 -1.91108 D49 -0.23648 0.00303 0.00000 0.00275 0.00286 -0.23362 D50 2.91589 0.00039 0.00000 -0.00238 -0.00226 2.91363 D51 3.08603 0.00760 0.00000 0.03223 0.03225 3.11827 D52 -0.04479 0.00496 0.00000 0.02710 0.02712 -0.01767 D53 -3.08814 0.00048 0.00000 -0.02519 -0.02517 -3.11331 D54 0.04057 0.00177 0.00000 -0.01403 -0.01396 0.02661 D55 0.24705 -0.00120 0.00000 -0.00513 -0.00516 0.24189 D56 -2.90743 0.00010 0.00000 0.00603 0.00605 -2.90138 D57 0.00080 0.00232 0.00000 -0.00247 -0.00257 -0.00177 D58 3.02133 0.00698 0.00000 0.00092 0.00073 3.02206 D59 -3.01286 -0.00134 0.00000 0.00375 0.00372 -3.00914 D60 0.00767 0.00332 0.00000 0.00714 0.00702 0.01468 D61 0.06971 -0.00385 0.00000 -0.03544 -0.03552 0.03419 D62 -3.06335 -0.00594 0.00000 -0.03947 -0.03956 -3.10291 D63 -0.06823 0.00158 0.00000 0.03088 0.03086 -0.03737 D64 3.06313 0.00261 0.00000 0.03979 0.03977 3.10290 Item Value Threshold Converged? Maximum Force 0.032761 0.000450 NO RMS Force 0.006815 0.000300 NO Maximum Displacement 0.199611 0.001800 NO RMS Displacement 0.061283 0.001200 NO Predicted change in Energy=-3.093339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423462 0.954902 -0.517711 2 6 0 1.314272 1.479662 0.316985 3 6 0 1.690570 -1.254076 0.519804 4 6 0 2.599470 -0.555785 -0.425360 5 1 0 2.296814 1.263101 -1.588946 6 1 0 3.367766 1.451813 -0.153981 7 1 0 2.507783 -0.964165 -1.466802 8 1 0 3.650712 -0.771414 -0.084946 9 6 0 -0.371922 0.574013 -1.070607 10 1 0 0.147910 1.222801 -1.777525 11 6 0 -0.277195 -0.781732 -0.873387 12 1 0 0.337078 -1.522457 -1.385926 13 1 0 1.709117 -2.354763 0.491172 14 1 0 0.997830 2.514438 0.114596 15 6 0 1.049683 -0.584010 1.521580 16 1 0 0.562997 -1.118703 2.352420 17 6 0 0.852246 0.824616 1.421483 18 1 0 0.238196 1.341385 2.173957 19 6 0 -1.597008 1.042702 -0.346810 20 6 0 -1.426358 -1.201756 -0.020341 21 8 0 -2.129998 2.125281 -0.175948 22 8 0 -1.799167 -2.256874 0.462989 23 8 0 -2.219183 -0.069704 0.251239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484046 0.000000 3 C 2.548166 2.766958 0.000000 4 C 1.523707 2.519097 1.485613 0.000000 5 H 1.121860 2.155194 3.339242 2.180339 0.000000 6 H 1.127355 2.106993 3.254045 2.166650 1.800464 7 H 2.142593 3.252484 2.167599 1.122400 2.240567 8 H 2.161850 3.269227 2.107331 1.125828 2.869548 9 C 2.874881 2.364077 3.182010 3.243756 2.804580 10 H 2.614773 2.411089 3.713817 3.316905 2.157539 11 C 3.230472 3.010591 2.456866 2.920099 3.364356 12 H 3.353223 3.587134 2.352823 2.641128 3.411908 13 H 3.532990 3.858634 1.101216 2.206600 4.214406 14 H 2.205536 1.100844 3.853022 3.504721 2.480979 15 C 2.900728 2.404121 1.365019 2.488616 3.826555 16 H 3.999853 3.385102 2.155975 3.490009 4.920720 17 C 2.499233 1.364723 2.415941 2.892945 3.367748 18 H 3.488528 2.150676 3.403238 3.991406 4.289927 19 C 4.025058 3.017798 4.102971 4.491297 4.093083 20 C 4.440683 3.849006 3.163817 4.097391 4.732658 21 O 4.713872 3.538757 5.147899 5.442259 4.726159 22 O 5.395171 4.865852 3.631404 4.799049 5.777346 23 O 4.816145 3.858777 4.094024 4.890141 5.055381 6 7 8 9 10 6 H 0.000000 7 H 2.880976 0.000000 8 H 2.242223 1.803598 0.000000 9 C 3.949177 3.288717 4.354685 0.000000 10 H 3.613282 3.232393 4.371651 1.091276 0.000000 11 C 4.334975 2.853335 4.006270 1.373286 2.239717 12 H 4.421429 2.242808 3.638239 2.235462 2.779491 13 H 4.202066 2.530867 2.570739 3.917602 4.514788 14 H 2.611111 4.108705 4.227815 2.654463 2.443524 15 C 3.510782 3.346789 3.062907 3.175123 3.868055 16 H 4.555912 4.288651 3.949095 3.931473 4.765646 17 C 3.033695 3.779250 3.556410 2.787813 3.299741 18 H 3.902012 4.870494 4.605631 3.389439 3.954291 19 C 4.985331 4.704381 5.558611 1.498128 2.263652 20 C 5.481142 4.198352 5.095686 2.316949 3.382971 21 O 5.538903 5.720139 6.466508 2.509518 2.927180 22 O 6.390008 4.893363 5.675210 3.521770 4.573745 23 O 5.804585 5.108417 5.921240 2.360937 3.374845 11 12 13 14 15 11 C 0.000000 12 H 1.090275 0.000000 13 H 2.877826 2.469559 0.000000 14 H 3.669678 4.357141 4.935267 0.000000 15 C 2.745098 3.137208 2.152245 3.403333 0.000000 16 H 3.350418 3.766867 2.511112 4.289132 1.101388 17 C 3.020334 3.695361 3.421719 2.141179 1.425914 18 H 3.749608 4.569916 4.319362 2.488787 2.188894 19 C 2.312520 3.376461 4.814088 3.018623 3.625195 20 C 1.491538 2.253304 3.379686 4.439031 2.981595 21 O 3.517105 4.566892 5.937563 3.165306 4.509128 22 O 2.505662 2.919143 3.509763 5.541659 3.469154 23 O 2.354376 3.365304 4.550891 4.128635 3.544539 16 17 18 19 20 16 H 0.000000 17 C 2.174121 0.000000 18 H 2.487847 1.100148 0.000000 19 C 4.077148 3.028739 3.132323 0.000000 20 C 3.097487 3.372992 3.748766 2.274488 0.000000 21 O 4.916127 3.624540 3.427081 1.218709 3.404189 22 O 3.231903 4.176635 4.475011 3.403504 1.218962 23 O 3.640863 3.406311 3.424430 1.407910 1.408499 21 22 23 21 O 0.000000 22 O 4.440830 0.000000 23 O 2.237946 2.237178 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 2.389339 0.968895 -0.463693 2 6 0 1.302539 1.370193 0.463786 3 6 0 1.625801 -1.366292 0.212370 4 6 0 2.535780 -0.539520 -0.621556 5 1 0 2.254418 1.449945 -1.468163 6 1 0 3.348435 1.382847 -0.039772 7 1 0 2.421618 -0.770819 -1.713915 8 1 0 3.586950 -0.826554 -0.338466 9 6 0 -0.420494 0.733345 -1.024316 10 1 0 0.102770 1.479372 -1.624751 11 6 0 -0.350725 -0.637885 -1.052129 12 1 0 0.241295 -1.295929 -1.688674 13 1 0 1.621532 -2.447715 0.004564 14 1 0 1.004513 2.429613 0.437945 15 6 0 1.012398 -0.857289 1.320490 16 1 0 0.526282 -1.511578 2.061201 17 6 0 0.842350 0.552097 1.454449 18 1 0 0.249258 0.950075 2.291217 19 6 0 -1.625808 1.099496 -0.213428 20 6 0 -1.496482 -1.170839 -0.259736 21 8 0 -2.134259 2.149050 0.140360 22 8 0 -1.884088 -2.283838 0.051493 23 8 0 -2.262310 -0.084271 0.205822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583923 0.7949084 0.6112764 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 463.3901139246 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.005006 0.010816 -0.007166 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) = -0.643597002794E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9986 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 -0.002116552 -0.001918691 0.005183876 2 6 0.006543344 0.006792473 0.017748763 3 6 0.006356915 0.008093617 0.016296529 4 6 0.000592405 0.001580731 -0.004434825 5 1 -0.000334666 0.000017260 0.000043451 6 1 -0.000160597 0.000465476 -0.000442330 7 1 -0.000893503 -0.004935319 0.001090567 8 1 0.000564651 -0.001044758 -0.000087777 9 6 -0.014341962 -0.016756278 -0.006679275 10 1 0.000551142 -0.001098687 0.001110486 11 6 -0.011214926 0.008510108 -0.015425533 12 1 0.001255280 0.000801032 0.000235651 13 1 -0.000145775 0.000603360 -0.000410593 14 1 0.001897192 0.001818707 0.000484859 15 6 0.004649737 -0.015246568 -0.006115318 16 1 -0.000279880 -0.000729090 -0.000714587 17 6 0.006492438 0.013383931 -0.010045166 18 1 -0.001705343 -0.001287184 -0.000390341 19 6 0.003620442 0.000492877 0.001247703 20 6 0.001150997 -0.000211820 0.002418116 21 8 -0.000475252 -0.000210817 -0.001049217 22 8 -0.000601078 0.000074723 -0.001084572 23 8 -0.001405011 0.000804918 0.001019530 ------------------------------------------------------------------- Cartesian Forces: Max 0.017748763 RMS 0.006006597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028902536 RMS 0.004729121 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 --- -0.37968 0.00080 0.00367 0.00628 0.00935 Eigenvalues --- 0.01079 0.01176 0.01300 0.01333 0.01807 Eigenvalues --- 0.01943 0.02112 0.02533 0.02682 0.02839 Eigenvalues --- 0.03177 0.03386 0.03857 0.04053 0.04197 Eigenvalues --- 0.04581 0.05096 0.05554 0.05590 0.07492 Eigenvalues --- 0.07754 0.08611 0.08719 0.09837 0.10103 Eigenvalues --- 0.10409 0.11106 0.11930 0.12975 0.14047 Eigenvalues --- 0.16559 0.18215 0.18664 0.20175 0.25938 Eigenvalues --- 0.27866 0.29216 0.29332 0.31243 0.31561 Eigenvalues --- 0.31768 0.32210 0.32508 0.33773 0.35562 Eigenvalues --- 0.36150 0.37027 0.38386 0.38768 0.41396 Eigenvalues --- 0.42309 0.43636 0.49392 0.52992 0.67197 Eigenvalues --- 0.78391 1.19038 1.20279 Eigenvectors required to have negative eigenvalues: R5 A22 D27 D1 A10 1 -0.46853 -0.28503 -0.27080 0.25003 0.23181 D28 D7 D4 D48 A23 1 -0.23049 0.20923 0.20325 0.16943 0.15524 RFO step: Lambda0=6.211815731D-03 Lambda=-8.33872596D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06623661 RMS(Int)= 0.00170089 Iteration 2 RMS(Cart)= 0.00258829 RMS(Int)= 0.00043220 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00043219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80444 0.00084 0.00000 0.00720 0.00714 2.81158 R2 2.87939 0.00308 0.00000 0.00186 0.00197 2.88136 R3 2.12001 0.00000 0.00000 -0.00235 -0.00235 2.11766 R4 2.13039 -0.00007 0.00000 0.00315 0.00315 2.13354 R5 4.46746 0.02890 0.00000 0.13989 0.13989 4.60735 R6 2.08029 0.00108 0.00000 -0.00013 -0.00013 2.08017 R7 2.57895 -0.00880 0.00000 -0.00625 -0.00628 2.57268 R8 2.80740 -0.00190 0.00000 -0.01011 -0.00997 2.79743 R9 2.08100 -0.00059 0.00000 -0.00058 -0.00058 2.08042 R10 2.57951 -0.01192 0.00000 -0.00212 -0.00219 2.57732 R11 2.12103 0.00086 0.00000 -0.00047 -0.00047 2.12056 R12 2.12751 0.00070 0.00000 -0.00212 -0.00212 2.12538 R13 2.06221 -0.00111 0.00000 0.00046 0.00046 2.06267 R14 2.59513 -0.01099 0.00000 -0.01002 -0.00971 2.58542 R15 2.83105 -0.00086 0.00000 -0.00657 -0.00642 2.82464 R16 2.06032 0.00005 0.00000 0.00062 0.00062 2.06094 R17 2.81860 0.00118 0.00000 0.00635 0.00639 2.82499 R18 2.08132 -0.00006 0.00000 -0.00111 -0.00111 2.08021 R19 2.69459 0.01023 0.00000 0.01305 0.01295 2.70753 R20 2.07898 0.00008 0.00000 -0.00091 -0.00091 2.07807 R21 2.30303 -0.00013 0.00000 -0.00077 -0.00077 2.30225 R22 2.66056 -0.00047 0.00000 0.00500 0.00479 2.66535 R23 2.30350 -0.00031 0.00000 -0.00124 -0.00124 2.30227 R24 2.66168 -0.00026 0.00000 0.00294 0.00264 2.66432 A1 1.98540 0.00360 0.00000 0.01944 0.01900 2.00439 A2 1.93430 -0.00287 0.00000 0.00324 0.00292 1.93722 A3 1.86369 0.00048 0.00000 -0.01693 -0.01676 1.84693 A4 1.92121 0.00262 0.00000 0.01359 0.01327 1.93448 A5 1.89726 -0.00456 0.00000 -0.02166 -0.02131 1.87595 A6 1.85621 0.00036 0.00000 -0.00073 -0.00069 1.85551 A7 1.63836 0.00508 0.00000 -0.04090 -0.04084 1.59752 A8 2.03065 0.00210 0.00000 -0.02149 -0.02074 2.00992 A9 2.13947 -0.00489 0.00000 -0.02608 -0.02622 2.11325 A10 1.61797 -0.00922 0.00000 0.07722 0.07630 1.69427 A11 1.62050 0.00699 0.00000 0.02068 0.01959 1.64008 A12 2.09746 0.00217 0.00000 0.03715 0.03466 2.13212 A13 2.02970 -0.00118 0.00000 0.00397 0.00404 2.03374 A14 2.12166 0.00222 0.00000 -0.00187 -0.00226 2.11940 A15 2.11488 -0.00068 0.00000 0.00166 0.00174 2.11663 A16 2.01962 -0.00235 0.00000 -0.01714 -0.01720 2.00242 A17 1.89239 0.00027 0.00000 -0.00805 -0.00812 1.88427 A18 1.94908 -0.00315 0.00000 -0.01382 -0.01378 1.93529 A19 1.86385 -0.00114 0.00000 0.00078 0.00057 1.86442 A20 1.86204 0.00045 0.00000 0.00325 0.00329 1.86533 A21 1.38239 -0.00507 0.00000 0.01430 0.01465 1.39704 A22 1.81801 0.01541 0.00000 0.01755 0.01739 1.83539 A23 1.75162 -0.00780 0.00000 0.02430 0.02404 1.77566 A24 2.27457 -0.00116 0.00000 -0.02156 -0.02206 2.25252 A25 2.11356 -0.00002 0.00000 -0.00246 -0.00319 2.11038 A26 1.87117 0.00044 0.00000 0.01027 0.00954 1.88071 A27 2.26799 -0.00182 0.00000 -0.00997 -0.01009 2.25790 A28 1.88283 0.00170 0.00000 -0.00567 -0.00597 1.87686 A29 2.10787 0.00060 0.00000 0.00767 0.00743 2.11530 A30 2.12090 -0.00048 0.00000 -0.00056 -0.00038 2.12052 A31 2.09258 -0.00023 0.00000 0.00209 0.00184 2.09442 A32 2.06162 0.00098 0.00000 -0.00123 -0.00113 2.06049 A33 2.07613 0.00288 0.00000 -0.00294 -0.00315 2.07298 A34 2.11420 -0.00075 0.00000 0.00994 0.00999 2.12419 A35 2.08668 -0.00186 0.00000 -0.00656 -0.00640 2.08028 A36 2.35079 -0.00079 0.00000 0.00708 0.00728 2.35806 A37 1.89590 0.00125 0.00000 -0.00482 -0.00533 1.89057 A38 2.03648 -0.00045 0.00000 -0.00233 -0.00213 2.03435 A39 2.35486 0.00031 0.00000 -0.00136 -0.00107 2.35379 A40 1.89402 -0.00048 0.00000 -0.00048 -0.00120 1.89282 A41 2.03431 0.00018 0.00000 0.00183 0.00212 2.03643 A42 1.88009 -0.00287 0.00000 -0.00255 -0.00386 1.87623 A43 3.96870 -0.00550 0.00000 -0.03096 -0.03099 3.93771 A44 2.14578 0.00382 0.00000 0.02367 0.02363 2.16941 D1 -1.24874 -0.01173 0.00000 0.04634 0.04629 -1.20245 D2 -2.90590 -0.00418 0.00000 -0.01730 -0.01658 -2.92247 D3 0.42458 -0.00073 0.00000 0.04099 0.04090 0.46548 D4 0.92699 -0.00776 0.00000 0.08198 0.08178 1.00878 D5 -0.73017 -0.00021 0.00000 0.01833 0.01892 -0.71125 D6 2.60030 0.00324 0.00000 0.07662 0.07640 2.67670 D7 2.94156 -0.00854 0.00000 0.07321 0.07306 3.01462 D8 1.28440 -0.00099 0.00000 0.00957 0.01019 1.29459 D9 -1.66831 0.00246 0.00000 0.06786 0.06767 -1.60064 D10 -0.04774 -0.00275 0.00000 -0.00531 -0.00522 -0.05296 D11 -2.14030 0.00008 0.00000 0.01104 0.01101 -2.12929 D12 -2.23048 -0.00374 0.00000 -0.03509 -0.03511 -2.26558 D13 1.96015 -0.00090 0.00000 -0.01874 -0.01888 1.94127 D14 2.02605 -0.00302 0.00000 -0.02936 -0.02928 1.99678 D15 -0.06650 -0.00018 0.00000 -0.01301 -0.01305 -0.07956 D16 -1.03836 -0.00116 0.00000 -0.01261 -0.01245 -1.05081 D17 1.21565 -0.00384 0.00000 -0.03315 -0.03294 1.18271 D18 -3.13238 -0.00152 0.00000 -0.00876 -0.00856 -3.14094 D19 0.99755 0.00048 0.00000 -0.03011 -0.03099 0.96656 D20 -3.03162 -0.00221 0.00000 -0.05064 -0.05148 -3.08310 D21 -1.09647 0.00012 0.00000 -0.02626 -0.02711 -1.12357 D22 3.09910 0.00246 0.00000 0.01555 0.01619 3.11529 D23 -0.93007 -0.00023 0.00000 -0.00498 -0.00430 -0.93437 D24 1.00508 0.00210 0.00000 0.01940 0.02008 1.02516 D25 -0.41736 0.00128 0.00000 -0.04054 -0.04035 -0.45771 D26 2.84393 -0.00126 0.00000 -0.04427 -0.04416 2.79977 D27 1.26568 0.01128 0.00000 -0.07911 -0.07943 1.18626 D28 -1.75622 0.00874 0.00000 -0.08283 -0.08323 -1.83945 D29 2.92012 0.00491 0.00000 0.02636 0.02757 2.94768 D30 -0.10179 0.00237 0.00000 0.02264 0.02376 -0.07803 D31 2.99554 0.00175 0.00000 -0.05445 -0.05446 2.94108 D32 0.84976 -0.00207 0.00000 -0.07812 -0.07809 0.77167 D33 -1.17961 -0.00025 0.00000 -0.07512 -0.07508 -1.25469 D34 -0.34068 0.00370 0.00000 -0.03287 -0.03301 -0.37370 D35 -2.48646 -0.00013 0.00000 -0.05654 -0.05664 -2.54310 D36 1.76736 0.00169 0.00000 -0.05355 -0.05363 1.71373 D37 -2.89749 -0.00068 0.00000 0.03809 0.03842 -2.85907 D38 0.38299 -0.00307 0.00000 0.03558 0.03564 0.41863 D39 0.04004 0.00133 0.00000 0.06094 0.06110 0.10114 D40 -2.96266 -0.00106 0.00000 0.05843 0.05832 -2.90434 D41 -1.54015 -0.00267 0.00000 0.00087 0.00121 -1.53894 D42 1.84132 -0.00517 0.00000 0.03799 0.03804 1.87936 D43 -0.00852 0.00328 0.00000 0.02990 0.02959 0.02107 D44 -2.91024 0.00078 0.00000 0.06701 0.06641 -2.84383 D45 2.89642 -0.00027 0.00000 -0.03645 -0.03614 2.86028 D46 -0.00530 -0.00277 0.00000 0.00067 0.00069 -0.00461 D47 1.22486 -0.00856 0.00000 -0.09770 -0.09783 1.12703 D48 -1.91108 -0.01066 0.00000 -0.08030 -0.08048 -1.99156 D49 -0.23362 0.00196 0.00000 -0.12844 -0.12868 -0.36229 D50 2.91363 -0.00014 0.00000 -0.11105 -0.11132 2.80230 D51 3.11827 0.00531 0.00000 -0.06613 -0.06607 3.05220 D52 -0.01767 0.00321 0.00000 -0.04874 -0.04872 -0.06639 D53 -3.11331 0.00050 0.00000 0.06549 0.06545 -3.04786 D54 0.02661 0.00147 0.00000 0.04760 0.04764 0.07426 D55 0.24189 -0.00131 0.00000 0.10121 0.10133 0.34322 D56 -2.90138 -0.00034 0.00000 0.08332 0.08352 -2.81786 D57 -0.00177 0.00191 0.00000 0.00827 0.00877 0.00701 D58 3.02206 0.00448 0.00000 0.01308 0.01363 3.03568 D59 -3.00914 -0.00029 0.00000 0.00579 0.00604 -3.00310 D60 0.01468 0.00228 0.00000 0.01061 0.01089 0.02557 D61 0.03419 -0.00232 0.00000 0.07806 0.07782 0.11201 D62 -3.10291 -0.00399 0.00000 0.09186 0.09148 -3.01143 D63 -0.03737 0.00068 0.00000 -0.07765 -0.07759 -0.11496 D64 3.10290 0.00145 0.00000 -0.09181 -0.09172 3.01118 Item Value Threshold Converged? Maximum Force 0.028903 0.000450 NO RMS Force 0.004729 0.000300 NO Maximum Displacement 0.258466 0.001800 NO RMS Displacement 0.066368 0.001200 NO Predicted change in Energy=-1.918902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.423042 0.962942 -0.503954 2 6 0 1.342432 1.528842 0.347906 3 6 0 1.643315 -1.219946 0.511833 4 6 0 2.560315 -0.554300 -0.440756 5 1 0 2.321572 1.310182 -1.564573 6 1 0 3.385628 1.407096 -0.115565 7 1 0 2.442396 -0.979035 -1.472706 8 1 0 3.607090 -0.794212 -0.106590 9 6 0 -0.379959 0.541252 -1.067151 10 1 0 0.120949 1.179598 -1.797231 11 6 0 -0.265439 -0.809255 -0.880484 12 1 0 0.361183 -1.529755 -1.407398 13 1 0 1.575566 -2.316689 0.444267 14 1 0 1.093334 2.582513 0.149324 15 6 0 1.077008 -0.538117 1.548424 16 1 0 0.616017 -1.063504 2.398847 17 6 0 0.922657 0.884211 1.471141 18 1 0 0.374970 1.408331 2.267764 19 6 0 -1.630456 0.991549 -0.383251 20 6 0 -1.438292 -1.252509 -0.066407 21 8 0 -2.158625 2.068891 -0.172004 22 8 0 -1.781791 -2.303862 0.444415 23 8 0 -2.287836 -0.144950 0.132083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487825 0.000000 3 C 2.530770 2.770060 0.000000 4 C 1.524750 2.538643 1.480338 0.000000 5 H 1.120618 2.159653 3.342610 2.190036 0.000000 6 H 1.129023 2.098637 3.214130 2.152665 1.800343 7 H 2.170284 3.288464 2.152897 1.122153 2.294244 8 H 2.155796 3.275945 2.102406 1.124705 2.864742 9 C 2.889953 2.438104 3.112659 3.199659 2.852535 10 H 2.649366 2.493112 3.661582 3.285869 2.216737 11 C 3.241972 3.092068 2.398031 2.871106 3.413593 12 H 3.358722 3.660458 2.328796 2.592700 3.454428 13 H 3.517572 3.853796 1.100909 2.204316 4.212619 14 H 2.194973 1.100776 3.859091 3.512809 2.462689 15 C 2.877019 2.404997 1.363860 2.481390 3.828302 16 H 3.974679 3.384419 2.154214 3.478926 4.924632 17 C 2.481602 1.361402 2.422209 2.899412 3.369566 18 H 3.474966 2.153221 3.405852 3.995464 4.299500 19 C 4.055395 3.108269 4.050859 4.467160 4.137097 20 C 4.473206 3.954743 3.135558 4.076333 4.790456 21 O 4.724932 3.580413 5.073344 5.405715 4.752584 22 O 5.408514 4.945675 3.593156 4.764282 5.825370 23 O 4.881018 4.003374 4.093137 4.899009 5.122763 6 7 8 9 10 6 H 0.000000 7 H 2.902609 0.000000 8 H 2.212438 1.804701 0.000000 9 C 3.979303 3.231322 4.313085 0.000000 10 H 3.679387 3.186555 4.348261 1.091519 0.000000 11 C 4.339079 2.777035 3.949129 1.368148 2.223794 12 H 4.409217 2.153836 3.573379 2.225787 2.747776 13 H 4.178075 2.493090 2.597782 3.778398 4.400483 14 H 2.589669 4.139514 4.217432 2.795917 2.588973 15 C 3.447091 3.344536 3.034134 3.182612 3.880464 16 H 4.482954 4.281556 3.911042 3.947195 4.783689 17 C 2.976117 3.800991 3.537304 2.873561 3.378202 18 H 3.839833 4.895394 4.575516 3.527520 4.079342 19 C 5.040380 4.653841 5.540520 1.494733 2.258788 20 C 5.508732 4.136691 5.066314 2.310657 3.367808 21 O 5.583897 5.670192 6.437787 2.509705 2.937459 22 O 6.386471 4.824342 5.623405 3.513493 4.558497 23 O 5.887137 5.064203 5.935374 2.355638 3.358412 11 12 13 14 15 11 C 0.000000 12 H 1.090602 0.000000 13 H 2.723347 2.350033 0.000000 14 H 3.796164 4.457598 4.931705 0.000000 15 C 2.788417 3.198849 2.151985 3.419953 0.000000 16 H 3.405234 3.843155 2.512288 4.310641 1.100802 17 C 3.132019 3.798483 3.424401 2.158833 1.432765 18 H 3.903751 4.705247 4.317678 2.526368 2.190654 19 C 2.313743 3.372310 4.680577 3.199036 3.660820 20 C 1.494918 2.261246 3.236759 4.600333 3.073234 21 O 3.517076 4.563538 5.792865 3.307914 4.497297 22 O 2.507694 2.936118 3.357382 5.677154 3.536866 23 O 2.357263 3.362290 4.442948 4.344153 3.671890 16 17 18 19 20 16 H 0.000000 17 C 2.179051 0.000000 18 H 2.487017 1.099668 0.000000 19 C 4.124312 3.157321 3.350122 0.000000 20 C 3.214559 3.536058 3.976976 2.274448 0.000000 21 O 4.911193 3.687505 3.578814 1.218299 3.400254 22 O 3.332833 4.304883 4.664396 3.401127 1.218308 23 O 3.796620 3.627605 3.750247 1.410443 1.409897 21 22 23 21 O 0.000000 22 O 4.432036 0.000000 23 O 2.238360 2.239316 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 2.422593 0.864420 -0.532533 2 6 0 1.413039 1.376509 0.432967 3 6 0 1.532590 -1.382619 0.218135 4 6 0 2.458913 -0.653047 -0.676879 5 1 0 2.308083 1.357329 -1.532390 6 1 0 3.425960 1.191074 -0.130982 7 1 0 2.276718 -0.926368 -1.749878 8 1 0 3.498014 -1.000785 -0.423287 9 6 0 -0.420402 0.698533 -1.024150 10 1 0 0.096918 1.397058 -1.684344 11 6 0 -0.391188 -0.669303 -1.023160 12 1 0 0.166515 -1.349786 -1.667616 13 1 0 1.388416 -2.453806 0.008914 14 1 0 1.229121 2.460826 0.386717 15 6 0 1.050116 -0.812955 1.359544 16 1 0 0.584429 -1.418518 2.152130 17 6 0 0.989852 0.613623 1.478114 18 1 0 0.506925 1.058567 2.360201 19 6 0 -1.613015 1.129592 -0.232891 20 6 0 -1.562373 -1.144277 -0.224720 21 8 0 -2.059352 2.199416 0.141960 22 8 0 -1.958328 -2.231444 0.156806 23 8 0 -2.327550 -0.022777 0.155481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478239 0.7807433 0.6060723 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 461.8985274002 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.014938 -0.009643 0.017014 Ang= 2.82 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) = -0.637386388175E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9986 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 -0.000392216 -0.000712789 0.002876153 2 6 0.011799295 0.002791331 0.011644240 3 6 0.005273356 0.003772361 0.019139970 4 6 -0.000142192 0.004339432 -0.004751920 5 1 -0.001121508 -0.001138819 -0.000330778 6 1 -0.000158859 0.001415862 -0.001192713 7 1 0.000150673 -0.001318717 0.000078617 8 1 0.001564499 -0.001713738 -0.000521814 9 6 -0.011402078 -0.008362722 -0.011202990 10 1 0.003226940 0.001072674 0.004327414 11 6 -0.014562171 0.004849841 -0.013294041 12 1 0.000446505 -0.000289200 0.000561784 13 1 0.001808665 -0.000254344 0.001540334 14 1 -0.001527650 -0.000189931 0.001008306 15 6 0.002307266 -0.008595321 -0.004773365 16 1 -0.001226764 -0.000534357 -0.000839915 17 6 0.003169390 0.006177933 -0.008280630 18 1 -0.002452292 -0.001076834 -0.000871232 19 6 0.002615245 -0.000408449 0.003285597 20 6 0.001458665 0.001022139 0.002813079 21 8 -0.001004935 -0.000165111 -0.002188756 22 8 -0.001352265 -0.000761763 -0.001803059 23 8 0.001522430 0.000080521 0.002775717 ------------------------------------------------------------------- Cartesian Forces: Max 0.019139970 RMS 0.005124863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023205248 RMS 0.004963120 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16810 -0.00819 0.00082 0.00481 0.00803 Eigenvalues --- 0.00968 0.01131 0.01344 0.01363 0.01775 Eigenvalues --- 0.01988 0.02121 0.02524 0.02714 0.02920 Eigenvalues --- 0.03154 0.03425 0.03907 0.04066 0.04296 Eigenvalues --- 0.05033 0.05512 0.05598 0.06740 0.07475 Eigenvalues --- 0.07905 0.08623 0.08732 0.09838 0.10107 Eigenvalues --- 0.10437 0.10901 0.11891 0.12963 0.14087 Eigenvalues --- 0.16580 0.18348 0.18646 0.20297 0.25969 Eigenvalues --- 0.27843 0.29238 0.29383 0.31269 0.31563 Eigenvalues --- 0.31791 0.32213 0.32518 0.33823 0.35642 Eigenvalues --- 0.36173 0.37036 0.38551 0.38809 0.41468 Eigenvalues --- 0.42302 0.43902 0.49387 0.53038 0.67204 Eigenvalues --- 0.78471 1.19035 1.20284 Eigenvectors required to have negative eigenvalues: A22 D1 D27 A10 R5 1 -0.29506 0.29472 -0.25503 0.24950 -0.23881 D47 D7 D48 D4 A23 1 0.23832 0.23057 0.23025 0.20811 0.20601 RFO step: Lambda0=1.140332501D-02 Lambda=-2.21901059D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.06447087 RMS(Int)= 0.00455284 Iteration 2 RMS(Cart)= 0.00941356 RMS(Int)= 0.00064092 Iteration 3 RMS(Cart)= 0.00001669 RMS(Int)= 0.00064089 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81158 -0.00015 0.00000 -0.00351 -0.00343 2.80816 R2 2.88136 0.00143 0.00000 -0.00739 -0.00741 2.87395 R3 2.11766 0.00006 0.00000 0.00146 0.00146 2.11912 R4 2.13354 0.00001 0.00000 -0.00118 -0.00118 2.13236 R5 4.60735 0.02321 0.00000 0.24680 0.24680 4.85414 R6 2.08017 -0.00002 0.00000 0.00195 0.00195 2.08212 R7 2.57268 -0.00505 0.00000 -0.01489 -0.01468 2.55800 R8 2.79743 0.00472 0.00000 0.04167 0.04154 2.83898 R9 2.08042 0.00005 0.00000 -0.00234 -0.00234 2.07807 R10 2.57732 -0.01012 0.00000 -0.00674 -0.00692 2.57041 R11 2.12056 0.00041 0.00000 -0.00653 -0.00653 2.11403 R12 2.12538 0.00167 0.00000 0.00835 0.00835 2.13374 R13 2.06267 -0.00079 0.00000 -0.00180 -0.00180 2.06087 R14 2.58542 -0.00566 0.00000 -0.01539 -0.01518 2.57025 R15 2.82464 0.00034 0.00000 -0.00239 -0.00239 2.82224 R16 2.06094 0.00018 0.00000 -0.00156 -0.00156 2.05938 R17 2.82499 0.00020 0.00000 0.00533 0.00546 2.83045 R18 2.08021 0.00012 0.00000 -0.00020 -0.00020 2.08001 R19 2.70753 0.00429 0.00000 0.01005 0.01008 2.71762 R20 2.07807 0.00008 0.00000 0.00048 0.00048 2.07855 R21 2.30225 -0.00009 0.00000 -0.00131 -0.00131 2.30094 R22 2.66535 -0.00056 0.00000 0.00167 0.00146 2.66681 R23 2.30227 0.00028 0.00000 -0.00081 -0.00081 2.30146 R24 2.66432 -0.00223 0.00000 -0.00281 -0.00294 2.66138 A1 2.00439 0.00168 0.00000 -0.00252 -0.00280 2.00160 A2 1.93722 -0.00218 0.00000 -0.00076 -0.00070 1.93652 A3 1.84693 0.00095 0.00000 0.00009 0.00016 1.84709 A4 1.93448 0.00354 0.00000 -0.00654 -0.00655 1.92793 A5 1.87595 -0.00452 0.00000 0.00891 0.00908 1.88503 A6 1.85551 0.00017 0.00000 0.00201 0.00199 1.85750 A7 1.59752 0.01059 0.00000 -0.01704 -0.01686 1.58066 A8 2.00992 0.00213 0.00000 0.01671 0.01675 2.02666 A9 2.11325 -0.00343 0.00000 0.01460 0.01413 2.12738 A10 1.69427 -0.01381 0.00000 0.02645 0.02623 1.72051 A11 1.64008 0.00587 0.00000 -0.03303 -0.03282 1.60726 A12 2.13212 0.00057 0.00000 -0.02471 -0.02468 2.10745 A13 2.03374 -0.00039 0.00000 -0.00950 -0.00919 2.02455 A14 2.11940 0.00139 0.00000 -0.00120 -0.00191 2.11749 A15 2.11663 -0.00071 0.00000 0.01187 0.01223 2.12886 A16 2.00242 -0.00120 0.00000 0.00874 0.00834 2.01076 A17 1.88427 -0.00017 0.00000 -0.01033 -0.01045 1.87383 A18 1.93529 -0.00021 0.00000 0.00663 0.00676 1.94206 A19 1.86442 -0.00129 0.00000 -0.03177 -0.03178 1.83264 A20 1.86533 -0.00007 0.00000 -0.02048 -0.02083 1.84450 A21 1.39704 -0.00693 0.00000 -0.09580 -0.09586 1.30118 A22 1.83539 0.01863 0.00000 -0.03640 -0.03630 1.79909 A23 1.77566 -0.00957 0.00000 0.05697 0.05704 1.83270 A24 2.25252 0.00052 0.00000 0.00754 0.00235 2.25486 A25 2.11038 0.00095 0.00000 0.01113 0.01180 2.12218 A26 1.88071 -0.00215 0.00000 0.00820 0.00808 1.88879 A27 2.25790 -0.00119 0.00000 0.01643 0.01564 2.27354 A28 1.87686 0.00263 0.00000 -0.00191 -0.00235 1.87452 A29 2.11530 -0.00076 0.00000 0.00234 0.00142 2.11672 A30 2.12052 0.00027 0.00000 0.00253 0.00275 2.12328 A31 2.09442 -0.00106 0.00000 0.00325 0.00288 2.09730 A32 2.06049 0.00112 0.00000 -0.00494 -0.00480 2.05569 A33 2.07298 0.00456 0.00000 0.00865 0.00869 2.08167 A34 2.12419 -0.00201 0.00000 -0.00130 -0.00137 2.12282 A35 2.08028 -0.00221 0.00000 -0.00779 -0.00777 2.07250 A36 2.35806 -0.00116 0.00000 -0.00030 -0.00030 2.35776 A37 1.89057 0.00175 0.00000 -0.00266 -0.00304 1.88753 A38 2.03435 -0.00055 0.00000 0.00351 0.00351 2.03786 A39 2.35379 0.00050 0.00000 -0.00326 -0.00324 2.35055 A40 1.89282 -0.00070 0.00000 0.00075 0.00069 1.89351 A41 2.03643 0.00021 0.00000 0.00264 0.00265 2.03908 A42 1.87623 -0.00122 0.00000 0.00218 0.00164 1.87787 A43 3.93771 -0.00141 0.00000 0.01537 0.01510 3.95281 A44 2.16941 0.00279 0.00000 0.06910 0.06902 2.23843 D1 -1.20245 -0.01492 0.00000 0.03016 0.03031 -1.17213 D2 -2.92247 -0.00488 0.00000 0.00736 0.00774 -2.91474 D3 0.46548 -0.00190 0.00000 -0.01762 -0.01772 0.44776 D4 1.00878 -0.01056 0.00000 0.01843 0.01845 1.02723 D5 -0.71125 -0.00052 0.00000 -0.00438 -0.00412 -0.71537 D6 2.67670 0.00246 0.00000 -0.02935 -0.02958 2.64712 D7 3.01462 -0.01091 0.00000 0.02048 0.02054 3.03515 D8 1.29459 -0.00087 0.00000 -0.00233 -0.00204 1.29255 D9 -1.60064 0.00211 0.00000 -0.02731 -0.02750 -1.62814 D10 -0.05296 -0.00221 0.00000 -0.02916 -0.02925 -0.08220 D11 -2.12929 0.00030 0.00000 0.01289 0.01294 -2.11635 D12 -2.26558 -0.00364 0.00000 -0.02040 -0.02043 -2.28601 D13 1.94127 -0.00114 0.00000 0.02165 0.02176 1.96303 D14 1.99678 -0.00313 0.00000 -0.02443 -0.02449 1.97228 D15 -0.07956 -0.00062 0.00000 0.01762 0.01770 -0.06186 D16 -1.05081 -0.00108 0.00000 0.04980 0.04815 -1.00266 D17 1.18271 -0.00218 0.00000 0.03822 0.04008 1.22280 D18 -3.14094 -0.00188 0.00000 0.05646 0.05698 -3.08396 D19 0.96656 0.00145 0.00000 0.06650 0.06469 1.03124 D20 -3.08310 0.00034 0.00000 0.05492 0.05662 -3.02648 D21 -1.12357 0.00064 0.00000 0.07316 0.07352 -1.05005 D22 3.11529 0.00090 0.00000 0.03922 0.03699 -3.13091 D23 -0.93437 -0.00020 0.00000 0.02764 0.02892 -0.90545 D24 1.02516 0.00010 0.00000 0.04587 0.04582 1.07098 D25 -0.45771 0.00121 0.00000 0.03260 0.03284 -0.42487 D26 2.79977 -0.00211 0.00000 0.03751 0.03776 2.83752 D27 1.18626 0.01681 0.00000 -0.00586 -0.00600 1.18026 D28 -1.83945 0.01349 0.00000 -0.00095 -0.00108 -1.84053 D29 2.94768 0.00423 0.00000 -0.00054 0.00000 2.94768 D30 -0.07803 0.00091 0.00000 0.00437 0.00492 -0.07311 D31 2.94108 0.00232 0.00000 0.05940 0.05951 3.00059 D32 0.77167 -0.00047 0.00000 -0.00970 -0.00951 0.76216 D33 -1.25469 0.00046 0.00000 0.02944 0.02948 -1.22521 D34 -0.37370 0.00410 0.00000 0.06808 0.06805 -0.30565 D35 -2.54310 0.00130 0.00000 -0.00102 -0.00098 -2.54408 D36 1.71373 0.00224 0.00000 0.03812 0.03801 1.75174 D37 -2.85907 -0.00143 0.00000 -0.04875 -0.04846 -2.90753 D38 0.41863 -0.00435 0.00000 -0.05572 -0.05560 0.36304 D39 0.10114 0.00048 0.00000 -0.04184 -0.04163 0.05952 D40 -2.90434 -0.00245 0.00000 -0.04881 -0.04876 -2.95310 D41 -1.53894 -0.00383 0.00000 0.10703 0.10706 -1.43188 D42 1.87936 -0.00657 0.00000 0.03845 0.03801 1.91736 D43 0.02107 0.00226 0.00000 -0.04633 -0.04627 -0.02520 D44 -2.84383 -0.00048 0.00000 -0.11491 -0.11532 -2.95914 D45 2.86028 -0.00019 0.00000 0.05552 0.05590 2.91618 D46 -0.00461 -0.00293 0.00000 -0.01306 -0.01315 -0.01776 D47 1.12703 -0.00979 0.00000 0.08736 0.08693 1.21396 D48 -1.99156 -0.01193 0.00000 0.05539 0.05484 -1.93672 D49 -0.36229 0.00380 0.00000 0.16502 0.16501 -0.19728 D50 2.80230 0.00167 0.00000 0.13306 0.13292 2.93522 D51 3.05220 0.00604 0.00000 0.07379 0.07406 3.12626 D52 -0.06639 0.00391 0.00000 0.04183 0.04197 -0.02442 D53 -3.04786 0.00017 0.00000 -0.02907 -0.02913 -3.07699 D54 0.07426 0.00102 0.00000 -0.01963 -0.01972 0.05453 D55 0.34322 -0.00216 0.00000 -0.09367 -0.09348 0.24973 D56 -2.81786 -0.00130 0.00000 -0.08424 -0.08408 -2.90193 D57 0.00701 0.00210 0.00000 -0.00220 -0.00179 0.00522 D58 3.03568 0.00533 0.00000 -0.00658 -0.00617 3.02951 D59 -3.00310 -0.00067 0.00000 -0.00948 -0.00921 -3.01231 D60 0.02557 0.00256 0.00000 -0.01386 -0.01359 0.01198 D61 0.11201 -0.00322 0.00000 -0.05365 -0.05371 0.05830 D62 -3.01143 -0.00489 0.00000 -0.07883 -0.07904 -3.09048 D63 -0.11496 0.00166 0.00000 0.04563 0.04578 -0.06918 D64 3.01118 0.00234 0.00000 0.05304 0.05321 3.06439 Item Value Threshold Converged? Maximum Force 0.023205 0.000450 NO RMS Force 0.004963 0.000300 NO Maximum Displacement 0.381683 0.001800 NO RMS Displacement 0.067819 0.001200 NO Predicted change in Energy=-6.505494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.457593 0.985736 -0.496831 2 6 0 1.410479 1.544181 0.397554 3 6 0 1.663563 -1.225854 0.500400 4 6 0 2.557299 -0.531796 -0.487774 5 1 0 2.333200 1.364183 -1.545078 6 1 0 3.436989 1.401858 -0.121452 7 1 0 2.434879 -0.957974 -1.514843 8 1 0 3.607367 -0.798584 -0.169807 9 6 0 -0.428752 0.517219 -1.072416 10 1 0 0.151147 1.157720 -1.737858 11 6 0 -0.302133 -0.816379 -0.837048 12 1 0 0.383483 -1.545671 -1.267944 13 1 0 1.621410 -2.322132 0.425115 14 1 0 1.163687 2.607865 0.250392 15 6 0 1.104864 -0.553419 1.542432 16 1 0 0.633471 -1.082152 2.384906 17 6 0 0.975929 0.878033 1.492881 18 1 0 0.425896 1.387779 2.297525 19 6 0 -1.712417 0.978858 -0.464522 20 6 0 -1.497654 -1.246785 -0.044007 21 8 0 -2.288390 2.047795 -0.373982 22 8 0 -1.853124 -2.292039 0.470112 23 8 0 -2.353709 -0.139168 0.110183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486013 0.000000 3 C 2.552661 2.783473 0.000000 4 C 1.520830 2.531538 1.502321 0.000000 5 H 1.121391 2.158154 3.367593 2.182395 0.000000 6 H 1.128398 2.096751 3.230574 2.155705 1.801798 7 H 2.194282 3.311713 2.174372 1.118698 2.324579 8 H 2.147724 3.261405 2.100026 1.129124 2.862242 9 C 2.980234 2.568702 3.144811 3.218500 2.927309 10 H 2.624771 2.509034 3.602585 3.194799 2.200261 11 C 3.313526 3.166942 2.412550 2.894708 3.493013 12 H 3.362226 3.657293 2.206338 2.522317 3.513609 13 H 3.534285 3.872161 1.099669 2.216880 4.239956 14 H 2.205411 1.101810 3.874246 3.513476 2.477543 15 C 2.890927 2.409164 1.360200 2.496352 3.836498 16 H 3.988481 3.383923 2.152464 3.500899 4.931369 17 C 2.483119 1.353636 2.425737 2.900232 3.362696 18 H 3.478197 2.145636 3.404784 3.998192 4.289984 19 C 4.170141 3.288654 4.145970 4.529138 4.205128 20 C 4.564338 4.054837 3.207820 4.141351 4.872968 21 O 4.864917 3.811892 5.205694 5.490714 4.816419 22 O 5.501006 5.037158 3.674882 4.844362 5.912213 23 O 4.978203 4.133444 4.179908 4.962833 5.192983 6 7 8 9 10 6 H 0.000000 7 H 2.917974 0.000000 8 H 2.207558 1.791439 0.000000 9 C 4.078096 3.251511 4.340080 0.000000 10 H 3.670031 3.121110 4.269820 1.090567 0.000000 11 C 4.406097 2.823242 3.966071 1.360116 2.216751 12 H 4.396165 2.148155 3.486756 2.225640 2.753747 13 H 4.178895 2.507209 2.572772 3.808895 4.353102 14 H 2.600120 4.176984 4.213316 2.942190 2.661071 15 C 3.468490 3.358502 3.042102 3.214914 3.820716 16 H 4.506867 4.297503 3.930779 3.954665 4.716655 17 C 2.989529 3.813904 3.535540 2.946874 3.346067 18 H 3.862425 4.906396 4.581448 3.583964 4.051262 19 C 5.178128 4.696229 5.616606 1.493467 2.264122 20 C 5.601072 4.208514 5.126202 2.304753 3.371842 21 O 5.767232 5.713623 6.550077 2.507733 2.933212 22 O 6.479207 4.909863 5.697093 3.507159 4.559942 23 O 5.996716 5.122669 6.003970 2.352625 3.372162 11 12 13 14 15 11 C 0.000000 12 H 1.089775 0.000000 13 H 2.749612 2.236471 0.000000 14 H 3.880284 4.490649 4.954282 0.000000 15 C 2.776818 3.066459 2.154893 3.415632 0.000000 16 H 3.365557 3.690617 2.520784 4.295754 1.100696 17 C 3.151673 3.721222 3.434797 2.138072 1.438101 18 H 3.900498 4.617304 4.324189 2.494734 2.190756 19 C 2.313126 3.378096 4.775185 3.381825 3.783227 20 C 1.497810 2.264075 3.332418 4.693372 3.125804 21 O 3.516125 4.566298 5.917884 3.552515 4.685417 22 O 2.508349 2.929218 3.474956 5.758341 3.594770 23 O 2.358988 3.371900 4.545997 4.465191 3.766254 16 17 18 19 20 16 H 0.000000 17 C 2.180667 0.000000 18 H 2.480178 1.099922 0.000000 19 C 4.227314 3.326980 3.516888 0.000000 20 C 3.235493 3.604926 4.015438 2.275180 0.000000 21 O 5.093652 3.938184 3.865219 1.217608 3.404174 22 O 3.363543 4.370236 4.698344 3.404719 1.217881 23 O 3.871282 3.746070 3.852563 1.411214 1.408339 21 22 23 21 O 0.000000 22 O 4.442534 0.000000 23 O 2.240868 2.239417 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 2.465933 0.915331 -0.520343 2 6 0 1.508483 1.363883 0.523842 3 6 0 1.584190 -1.390444 0.129281 4 6 0 2.466012 -0.583098 -0.780416 5 1 0 2.309323 1.479232 -1.476903 6 1 0 3.489695 1.204001 -0.143694 7 1 0 2.259636 -0.813781 -1.855442 8 1 0 3.512141 -0.959304 -0.582921 9 6 0 -0.472206 0.715618 -0.977775 10 1 0 0.111131 1.430629 -1.558993 11 6 0 -0.420797 -0.643504 -0.985397 12 1 0 0.190700 -1.321889 -1.579934 13 1 0 1.465992 -2.452178 -0.131527 14 1 0 1.324442 2.448794 0.579350 15 6 0 1.128960 -0.882862 1.306257 16 1 0 0.670797 -1.525280 2.073667 17 6 0 1.091877 0.539735 1.513564 18 1 0 0.621554 0.928884 2.428543 19 6 0 -1.687432 1.132668 -0.216369 20 6 0 -1.596677 -1.140656 -0.202084 21 8 0 -2.186048 2.198902 0.095231 22 8 0 -1.991326 -2.239076 0.145710 23 8 0 -2.368309 -0.032217 0.197121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2467643 0.7435699 0.5826054 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 458.8286278058 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.013653 -0.007099 -0.003047 Ang= -1.80 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) = -0.669961954688E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9986 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 -0.004237050 -0.001368763 0.000292043 2 6 0.010288918 0.005521001 0.009619359 3 6 0.016232475 0.013247962 0.011241492 4 6 -0.000228865 -0.006594882 0.012287834 5 1 -0.000924041 -0.000575911 -0.000103016 6 1 0.000169062 0.000988862 -0.001194493 7 1 -0.002846657 0.001057337 -0.000932148 8 1 0.000564709 -0.001046226 -0.001303246 9 6 -0.006321227 -0.003732820 -0.010080618 10 1 0.001337961 0.001429249 0.002951419 11 6 -0.016945788 0.001824133 -0.011223843 12 1 -0.002135071 -0.001047630 -0.003036184 13 1 0.001494085 -0.000243685 0.001516149 14 1 0.000240786 -0.000413464 -0.001061331 15 6 0.003404428 -0.008617856 -0.006381564 16 1 -0.000554255 -0.000600555 -0.000545746 17 6 0.000438937 0.002296066 -0.005716504 18 1 -0.002021192 -0.001059034 -0.000505319 19 6 0.002173787 -0.001536389 0.002130206 20 6 0.001330699 0.000657650 0.001776717 21 8 -0.000503729 -0.000036924 -0.000557997 22 8 -0.001096435 -0.000839765 -0.000975591 23 8 0.000138463 0.000691643 0.001802381 ------------------------------------------------------------------- Cartesian Forces: Max 0.016945788 RMS 0.005144536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026681111 RMS 0.006640836 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10739 -0.00204 0.00145 0.00479 0.00892 Eigenvalues --- 0.01014 0.01214 0.01307 0.01767 0.01863 Eigenvalues --- 0.02016 0.02120 0.02460 0.02667 0.02801 Eigenvalues --- 0.03117 0.03414 0.03849 0.04047 0.04277 Eigenvalues --- 0.04983 0.05459 0.05552 0.07576 0.07629 Eigenvalues --- 0.08662 0.08714 0.09806 0.09995 0.10376 Eigenvalues --- 0.10803 0.11521 0.12073 0.12977 0.14236 Eigenvalues --- 0.16592 0.18366 0.18886 0.20255 0.26041 Eigenvalues --- 0.28135 0.29374 0.30048 0.31286 0.31579 Eigenvalues --- 0.31863 0.32218 0.32512 0.34249 0.35617 Eigenvalues --- 0.36166 0.37030 0.38743 0.39857 0.41461 Eigenvalues --- 0.42470 0.44632 0.49434 0.53146 0.67216 Eigenvalues --- 0.78494 1.19039 1.20283 Eigenvectors required to have negative eigenvalues: R5 D1 D27 D7 A10 1 -0.46261 0.26077 -0.22962 0.21030 0.20991 D35 D4 A22 D28 A44 1 -0.20575 0.18044 -0.17951 -0.17634 0.17054 RFO step: Lambda0=2.418894975D-02 Lambda=-1.91116971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.08895765 RMS(Int)= 0.00451263 Iteration 2 RMS(Cart)= 0.00566522 RMS(Int)= 0.00169410 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00169404 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00169404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80816 -0.00146 0.00000 -0.01466 -0.01497 2.79319 R2 2.87395 0.00151 0.00000 0.01349 0.01231 2.88627 R3 2.11912 0.00000 0.00000 -0.00569 -0.00569 2.11344 R4 2.13236 0.00011 0.00000 0.00189 0.00189 2.13425 R5 4.85414 0.02665 0.00000 -0.10810 -0.10810 4.74604 R6 2.08212 -0.00031 0.00000 -0.00042 -0.00042 2.08170 R7 2.55800 -0.00161 0.00000 0.06317 0.06248 2.62048 R8 2.83898 -0.01004 0.00000 -0.06736 -0.06753 2.77144 R9 2.07807 0.00008 0.00000 -0.00071 -0.00071 2.07736 R10 2.57041 -0.01154 0.00000 0.00585 0.00738 2.57779 R11 2.11403 0.00076 0.00000 -0.00467 -0.00467 2.10936 R12 2.13374 0.00041 0.00000 0.02044 0.02044 2.15417 R13 2.06087 -0.00025 0.00000 -0.00276 -0.00276 2.05812 R14 2.57025 -0.00271 0.00000 0.02847 0.02806 2.59830 R15 2.82224 0.00104 0.00000 0.00024 -0.00023 2.82201 R16 2.05938 0.00056 0.00000 -0.00358 -0.00358 2.05580 R17 2.83045 0.00005 0.00000 -0.00718 -0.00689 2.82356 R18 2.08001 0.00011 0.00000 -0.00101 -0.00101 2.07900 R19 2.71762 0.00298 0.00000 -0.01731 -0.01634 2.70127 R20 2.07855 0.00015 0.00000 -0.00311 -0.00311 2.07544 R21 2.30094 0.00016 0.00000 0.00059 0.00059 2.30153 R22 2.66681 -0.00081 0.00000 -0.00351 -0.00345 2.66336 R23 2.30146 0.00063 0.00000 0.00050 0.00050 2.30196 R24 2.66138 -0.00228 0.00000 -0.00032 0.00020 2.66158 A1 2.00160 0.00195 0.00000 -0.04467 -0.04628 1.95532 A2 1.93652 -0.00290 0.00000 0.03155 0.03124 1.96775 A3 1.84709 0.00162 0.00000 -0.00344 -0.00281 1.84428 A4 1.92793 0.00567 0.00000 0.01638 0.01943 1.94735 A5 1.88503 -0.00696 0.00000 -0.00458 -0.00710 1.87793 A6 1.85750 0.00008 0.00000 0.00616 0.00589 1.86339 A7 1.58066 0.01403 0.00000 0.03891 0.03860 1.61927 A8 2.02666 0.00191 0.00000 0.08392 0.07771 2.10438 A9 2.12738 -0.00565 0.00000 -0.02510 -0.02807 2.09931 A10 1.72051 -0.01906 0.00000 0.07570 0.07314 1.79365 A11 1.60726 0.00866 0.00000 0.01644 0.01689 1.62415 A12 2.10745 0.00274 0.00000 -0.08755 -0.08771 2.01974 A13 2.02455 -0.00140 0.00000 -0.00203 -0.00194 2.02261 A14 2.11749 0.00361 0.00000 -0.00424 -0.00472 2.11278 A15 2.12886 -0.00190 0.00000 0.00880 0.00906 2.13791 A16 2.01076 -0.00026 0.00000 0.04242 0.03977 2.05052 A17 1.87383 -0.00013 0.00000 -0.04122 -0.04030 1.83352 A18 1.94206 -0.00052 0.00000 0.04845 0.05000 1.99206 A19 1.83264 -0.00137 0.00000 -0.06010 -0.05991 1.77273 A20 1.84450 0.00167 0.00000 -0.01898 -0.01772 1.82678 A21 1.30118 -0.00793 0.00000 -0.00343 -0.00267 1.29852 A22 1.79909 0.02668 0.00000 0.07317 0.07379 1.87288 A23 1.83270 -0.01423 0.00000 -0.01157 -0.01125 1.82145 A24 2.25486 0.00329 0.00000 -0.02309 -0.02344 2.23142 A25 2.12218 0.00049 0.00000 0.02199 0.02197 2.14415 A26 1.88879 -0.00467 0.00000 -0.01102 -0.01275 1.87604 A27 2.27354 -0.00187 0.00000 -0.01226 -0.01158 2.26196 A28 1.87452 0.00369 0.00000 0.00292 0.00111 1.87563 A29 2.11672 -0.00148 0.00000 0.00310 0.00373 2.12046 A30 2.12328 0.00013 0.00000 0.00054 0.00051 2.12379 A31 2.09730 -0.00067 0.00000 -0.00768 -0.00806 2.08924 A32 2.05569 0.00098 0.00000 0.00889 0.00900 2.06470 A33 2.08167 0.00277 0.00000 -0.00658 -0.00949 2.07218 A34 2.12282 -0.00112 0.00000 0.00054 0.00208 2.12491 A35 2.07250 -0.00108 0.00000 0.00816 0.00920 2.08170 A36 2.35776 -0.00156 0.00000 -0.00843 -0.00812 2.34964 A37 1.88753 0.00342 0.00000 0.00581 0.00344 1.89096 A38 2.03786 -0.00188 0.00000 0.00214 0.00233 2.04019 A39 2.35055 0.00064 0.00000 0.00636 0.00668 2.35724 A40 1.89351 -0.00080 0.00000 -0.00189 -0.00258 1.89093 A41 2.03908 0.00017 0.00000 -0.00455 -0.00422 2.03486 A42 1.87787 -0.00149 0.00000 0.00684 0.00558 1.88344 A43 3.95281 -0.00078 0.00000 0.09088 0.08977 4.04258 A44 2.23843 0.00026 0.00000 0.10039 0.10148 2.33990 D1 -1.17213 -0.02121 0.00000 0.10858 0.10805 -1.06408 D2 -2.91474 -0.00710 0.00000 -0.00345 -0.00983 -2.92457 D3 0.44776 -0.00249 0.00000 0.15119 0.14923 0.59699 D4 1.02723 -0.01436 0.00000 0.12157 0.12270 1.14993 D5 -0.71537 -0.00024 0.00000 0.00954 0.00482 -0.71055 D6 2.64712 0.00437 0.00000 0.16418 0.16389 2.81101 D7 3.03515 -0.01479 0.00000 0.14244 0.14387 -3.10416 D8 1.29255 -0.00067 0.00000 0.03041 0.02599 1.31854 D9 -1.62814 0.00393 0.00000 0.18505 0.18505 -1.44309 D10 -0.08220 -0.00192 0.00000 -0.11676 -0.11854 -0.20075 D11 -2.11635 0.00003 0.00000 -0.03829 -0.03856 -2.15491 D12 -2.28601 -0.00432 0.00000 -0.13777 -0.13971 -2.42572 D13 1.96303 -0.00237 0.00000 -0.05930 -0.05973 1.90330 D14 1.97228 -0.00350 0.00000 -0.15142 -0.15329 1.81899 D15 -0.06186 -0.00155 0.00000 -0.07295 -0.07331 -0.13516 D16 -1.00266 -0.00181 0.00000 0.09593 0.09475 -0.90791 D17 1.22280 -0.00356 0.00000 0.05918 0.05917 1.28197 D18 -3.08396 -0.00349 0.00000 0.07147 0.07020 -3.01375 D19 1.03124 0.00091 0.00000 0.19440 0.19392 1.22517 D20 -3.02648 -0.00084 0.00000 0.15765 0.15835 -2.86814 D21 -1.05005 -0.00076 0.00000 0.16993 0.16938 -0.88067 D22 -3.13091 0.00285 0.00000 0.11859 0.11916 -3.01175 D23 -0.90545 0.00110 0.00000 0.08184 0.08358 -0.82187 D24 1.07098 0.00118 0.00000 0.09413 0.09461 1.16560 D25 -0.42487 0.00187 0.00000 -0.11621 -0.11588 -0.54076 D26 2.83752 -0.00357 0.00000 -0.13731 -0.13532 2.70220 D27 1.18026 0.02349 0.00000 -0.06153 -0.06273 1.11752 D28 -1.84053 0.01805 0.00000 -0.08263 -0.08217 -1.92270 D29 2.94768 0.00686 0.00000 0.02380 0.01549 2.96317 D30 -0.07311 0.00141 0.00000 0.00270 -0.00395 -0.07706 D31 3.00059 0.00164 0.00000 0.03112 0.03221 3.03280 D32 0.76216 0.00138 0.00000 -0.06927 -0.06927 0.69289 D33 -1.22521 0.00041 0.00000 -0.03691 -0.03703 -1.26224 D34 -0.30565 0.00351 0.00000 0.04880 0.04988 -0.25577 D35 -2.54408 0.00324 0.00000 -0.05159 -0.05159 -2.59567 D36 1.75174 0.00228 0.00000 -0.01922 -0.01935 1.73238 D37 -2.90753 -0.00013 0.00000 0.00782 0.00723 -2.90030 D38 0.36304 -0.00426 0.00000 -0.00899 -0.00766 0.35538 D39 0.05952 0.00194 0.00000 0.02544 0.02494 0.08445 D40 -2.95310 -0.00220 0.00000 0.00864 0.01004 -2.94306 D41 -1.43188 -0.00788 0.00000 -0.11928 -0.11870 -1.55058 D42 1.91736 -0.00974 0.00000 -0.08537 -0.08517 1.83219 D43 -0.02520 0.00322 0.00000 -0.06838 -0.06940 -0.09461 D44 -2.95914 0.00135 0.00000 -0.03447 -0.03588 -2.99503 D45 2.91618 -0.00199 0.00000 -0.13449 -0.13400 2.78218 D46 -0.01776 -0.00386 0.00000 -0.10058 -0.10048 -0.11824 D47 1.21396 -0.01434 0.00000 0.12046 0.12030 1.33425 D48 -1.93672 -0.01681 0.00000 0.05037 0.04998 -1.88674 D49 -0.19728 0.00324 0.00000 0.12744 0.12662 -0.07066 D50 2.93522 0.00076 0.00000 0.05736 0.05630 2.99153 D51 3.12626 0.00752 0.00000 0.19334 0.19321 -2.96371 D52 -0.02442 0.00505 0.00000 0.12325 0.12290 0.09848 D53 -3.07699 0.00055 0.00000 0.05658 0.05663 -3.02035 D54 0.05453 0.00146 0.00000 0.04603 0.04625 0.10079 D55 0.24973 -0.00098 0.00000 0.08902 0.08903 0.33877 D56 -2.90193 -0.00007 0.00000 0.07846 0.07866 -2.82328 D57 0.00522 0.00298 0.00000 0.03621 0.03460 0.03982 D58 3.02951 0.00825 0.00000 0.05620 0.05309 3.08261 D59 -3.01231 -0.00095 0.00000 0.02059 0.02078 -2.99153 D60 0.01198 0.00433 0.00000 0.04058 0.03927 0.05125 D61 0.05830 -0.00404 0.00000 -0.09153 -0.09225 -0.03395 D62 -3.09048 -0.00600 0.00000 -0.14701 -0.14841 3.04430 D63 -0.06918 0.00191 0.00000 0.03159 0.03145 -0.03773 D64 3.06439 0.00265 0.00000 0.02325 0.02332 3.08771 Item Value Threshold Converged? Maximum Force 0.026681 0.000450 NO RMS Force 0.006641 0.000300 NO Maximum Displacement 0.422291 0.001800 NO RMS Displacement 0.088921 0.001200 NO Predicted change in Energy= 1.155772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470267 1.040754 -0.483302 2 6 0 1.369488 1.547361 0.363096 3 6 0 1.666409 -1.208191 0.437233 4 6 0 2.505539 -0.485634 -0.524351 5 1 0 2.461990 1.479737 -1.511894 6 1 0 3.422503 1.391078 0.012740 7 1 0 2.444488 -0.877069 -1.567909 8 1 0 3.552205 -0.767188 -0.171248 9 6 0 -0.389953 0.461500 -1.062700 10 1 0 0.230737 1.035149 -1.749597 11 6 0 -0.343680 -0.889517 -0.811444 12 1 0 0.251277 -1.664006 -1.290692 13 1 0 1.629128 -2.300162 0.316173 14 1 0 1.084229 2.610975 0.333935 15 6 0 1.120602 -0.571087 1.512864 16 1 0 0.682677 -1.128971 2.353900 17 6 0 0.983844 0.851741 1.499023 18 1 0 0.492783 1.352289 2.344318 19 6 0 -1.680319 0.975966 -0.514646 20 6 0 -1.521136 -1.227114 0.044216 21 8 0 -2.285512 2.029631 -0.597448 22 8 0 -1.901821 -2.223233 0.633028 23 8 0 -2.320668 -0.074734 0.172639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478091 0.000000 3 C 2.559556 2.772494 0.000000 4 C 1.527347 2.492236 1.466585 0.000000 5 H 1.118382 2.171112 3.414236 2.199959 0.000000 6 H 1.129397 2.088551 3.165479 2.156695 1.804149 7 H 2.203426 3.280590 2.176153 1.116227 2.357537 8 H 2.129934 3.225974 2.030014 1.139940 2.834532 9 C 2.975247 2.511498 3.044059 3.093664 3.061399 10 H 2.572747 2.454096 3.446150 2.998121 2.287499 11 C 3.428108 3.202010 2.387720 2.891988 3.738420 12 H 3.590477 3.781308 2.279494 2.656603 3.849585 13 H 3.536721 3.856559 1.099294 2.183367 4.280553 14 H 2.248237 1.101589 3.864665 3.513653 2.566128 15 C 2.899018 2.423166 1.364107 2.464873 3.892861 16 H 3.994108 3.405549 2.155833 3.467137 4.991561 17 C 2.484912 1.386700 2.415908 2.863244 3.412466 18 H 3.464525 2.175294 3.401534 3.957071 4.331789 19 C 4.151209 3.224631 4.108188 4.433709 4.290340 20 C 4.620908 4.019341 3.211739 4.133663 5.061010 21 O 4.858841 3.809758 5.212652 5.411661 4.865940 22 O 5.569108 4.999170 3.714959 4.876844 6.111917 23 O 4.962623 4.035433 4.153495 4.893558 5.303571 6 7 8 9 10 6 H 0.000000 7 H 2.932483 0.000000 8 H 2.169974 1.785993 0.000000 9 C 4.068846 3.175069 4.224331 0.000000 10 H 3.663316 2.930918 4.095332 1.089108 0.000000 11 C 4.479345 2.888992 3.950030 1.374962 2.216850 12 H 4.592292 2.346549 3.599106 2.231801 2.737965 13 H 4.115036 2.497953 2.507153 3.688464 4.164998 14 H 2.656847 4.199258 4.214035 2.957033 2.748232 15 C 3.376272 3.367114 2.964352 3.159358 3.743729 16 H 4.397536 4.306741 3.839459 3.918328 4.661153 17 C 2.906369 3.811605 3.465142 2.932922 3.339811 18 H 3.744465 4.907618 4.492251 3.630496 4.114533 19 C 5.146770 4.642966 5.525921 1.493345 2.276124 20 C 5.594236 4.295073 5.098700 2.314358 3.377078 21 O 5.775942 5.635920 6.487124 2.503724 2.940740 22 O 6.465016 5.054373 5.702046 3.516963 4.565278 23 O 5.929434 5.136143 5.923545 2.353990 3.381790 11 12 13 14 15 11 C 0.000000 12 H 1.087881 0.000000 13 H 2.674587 2.210245 0.000000 14 H 3.950223 4.648514 4.941305 0.000000 15 C 2.765489 3.132111 2.163416 3.393629 0.000000 16 H 3.336188 3.708830 2.533730 4.269508 1.100161 17 C 3.183168 3.827289 3.427830 2.112442 1.429452 18 H 3.960329 4.729657 4.329556 2.444533 2.187430 19 C 2.314027 3.361958 4.730298 3.322058 3.788051 20 C 1.494164 2.261482 3.339095 4.647880 3.092907 21 O 3.512539 4.534185 5.908149 3.544092 4.776899 22 O 2.508605 2.940963 3.545972 5.689949 3.555100 23 O 2.353885 3.358872 4.535860 4.339629 3.726246 16 17 18 19 20 16 H 0.000000 17 C 2.178241 0.000000 18 H 2.488535 1.098278 0.000000 19 C 4.271190 3.341864 3.610771 0.000000 20 C 3.193911 3.565532 3.999957 2.278427 0.000000 21 O 5.243794 4.058485 4.102646 1.217918 3.406228 22 O 3.292179 4.304936 4.631091 3.406038 1.218144 23 O 3.858678 3.679327 3.829894 1.409390 1.408447 21 22 23 21 O 0.000000 22 O 4.443888 0.000000 23 O 2.241121 2.236836 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 2.498797 0.962489 -0.419719 2 6 0 1.482560 1.312692 0.594862 3 6 0 1.572067 -1.389512 -0.018984 4 6 0 2.415686 -0.506174 -0.830707 5 1 0 2.473615 1.640414 -1.308853 6 1 0 3.498088 1.120558 0.082247 7 1 0 2.273979 -0.624620 -1.931548 8 1 0 3.453904 -0.930077 -0.626081 9 6 0 -0.422157 0.721516 -0.931633 10 1 0 0.206031 1.406824 -1.498986 11 6 0 -0.466646 -0.650010 -1.017981 12 1 0 0.043426 -1.318271 -1.708444 13 1 0 1.445861 -2.413787 -0.397641 14 1 0 1.278035 2.366408 0.842549 15 6 0 1.129684 -1.003745 1.212384 16 1 0 0.692259 -1.722989 1.920693 17 6 0 1.101153 0.384507 1.551909 18 1 0 0.691614 0.691390 2.523668 19 6 0 -1.641212 1.164367 -0.191452 20 6 0 -1.623074 -1.113987 -0.193405 21 8 0 -2.167742 2.241438 0.023042 22 8 0 -2.049216 -2.198726 0.161024 23 8 0 -2.325286 0.018699 0.262277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2494979 0.7476340 0.5852175 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 459.2862929902 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.020191 -0.000528 0.006678 Ang= -2.44 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) = -0.574502352767E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9988 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 -0.009857121 -0.007181462 0.000704620 2 6 -0.000767434 -0.003115595 0.049491962 3 6 -0.005938439 0.003759877 0.020519218 4 6 0.030914744 0.003827517 -0.002354570 5 1 -0.002158637 -0.001071450 -0.000554143 6 1 0.000273804 0.001761339 -0.002139755 7 1 -0.006931477 0.000697679 -0.001605096 8 1 0.001390513 -0.000406822 -0.005257676 9 6 -0.009961056 -0.019312046 -0.010377882 10 1 0.000430724 0.002675027 0.001876839 11 6 -0.013525612 0.016212827 -0.010784595 12 1 0.001398586 -0.001149512 -0.000476503 13 1 0.001237472 -0.001773105 0.003403128 14 1 0.001875872 -0.000345321 -0.009240408 15 6 0.004193631 -0.010343550 -0.004084375 16 1 -0.000611660 -0.000731466 -0.000298931 17 6 0.008787338 0.015609351 -0.031068272 18 1 -0.004011391 -0.000435750 -0.002212921 19 6 0.005102932 -0.000870579 0.001140549 20 6 0.001201598 0.001838771 0.001175760 21 8 0.000234739 0.000848108 0.002086195 22 8 -0.000882493 -0.001077375 -0.001174967 23 8 -0.002396633 0.000583535 0.001231825 ------------------------------------------------------------------- Cartesian Forces: Max 0.049491962 RMS 0.010008393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028760635 RMS 0.006593117 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 --- -0.07525 -0.00128 0.00350 0.00481 0.00889 Eigenvalues --- 0.01038 0.01215 0.01327 0.01795 0.02009 Eigenvalues --- 0.02056 0.02337 0.02508 0.02723 0.02844 Eigenvalues --- 0.03301 0.03449 0.03919 0.04071 0.04317 Eigenvalues --- 0.05039 0.05470 0.05588 0.07599 0.07751 Eigenvalues --- 0.08620 0.08732 0.09645 0.09812 0.10260 Eigenvalues --- 0.10698 0.11419 0.12286 0.12969 0.14386 Eigenvalues --- 0.16613 0.18469 0.19166 0.20479 0.26044 Eigenvalues --- 0.28246 0.29443 0.30167 0.31296 0.31589 Eigenvalues --- 0.31990 0.32221 0.32523 0.34652 0.35655 Eigenvalues --- 0.36188 0.37046 0.38778 0.40504 0.41479 Eigenvalues --- 0.42548 0.44715 0.49703 0.53275 0.67251 Eigenvalues --- 0.78600 1.19043 1.20291 Eigenvectors required to have negative eigenvalues: R5 D35 D49 A22 D1 1 -0.46863 -0.23021 -0.22135 -0.20562 0.20447 D27 D51 A44 A10 D32 1 -0.19126 -0.17302 0.16631 0.16010 -0.15936 RFO step: Lambda0=2.752524954D-02 Lambda=-2.50675991D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14587290 RMS(Int)= 0.01163049 Iteration 2 RMS(Cart)= 0.01270488 RMS(Int)= 0.00099033 Iteration 3 RMS(Cart)= 0.00015573 RMS(Int)= 0.00097615 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00097615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79319 0.00386 0.00000 -0.00967 -0.00992 2.78327 R2 2.88627 -0.00135 0.00000 -0.00340 -0.00416 2.88211 R3 2.11344 0.00011 0.00000 0.00531 0.00531 2.11875 R4 2.13425 -0.00016 0.00000 -0.00232 -0.00232 2.13193 R5 4.74604 0.02168 0.00000 -0.09946 -0.09946 4.64658 R6 2.08170 -0.00057 0.00000 0.00004 0.00004 2.08175 R7 2.62048 -0.02876 0.00000 -0.03012 -0.02985 2.59063 R8 2.77144 0.01470 0.00000 0.04389 0.04352 2.81496 R9 2.07736 0.00134 0.00000 -0.00342 -0.00342 2.07394 R10 2.57779 -0.00969 0.00000 -0.00031 0.00015 2.57794 R11 2.10936 0.00164 0.00000 -0.00146 -0.00146 2.10790 R12 2.15417 -0.00025 0.00000 0.02538 0.02538 2.17955 R13 2.05812 0.00047 0.00000 -0.00216 -0.00216 2.05596 R14 2.59830 -0.01564 0.00000 -0.00545 -0.00590 2.59240 R15 2.82201 -0.00016 0.00000 -0.00171 -0.00259 2.81942 R16 2.05580 0.00179 0.00000 0.00056 0.00056 2.05636 R17 2.82356 0.00078 0.00000 0.00081 0.00143 2.82499 R18 2.07900 0.00039 0.00000 -0.00041 -0.00041 2.07859 R19 2.70127 0.00756 0.00000 -0.00316 -0.00240 2.69887 R20 2.07544 -0.00011 0.00000 0.00243 0.00243 2.07788 R21 2.30153 0.00048 0.00000 0.00108 0.00108 2.30261 R22 2.66336 -0.00103 0.00000 -0.00010 -0.00019 2.66317 R23 2.30196 0.00059 0.00000 0.00109 0.00109 2.30305 R24 2.66158 -0.00189 0.00000 -0.00288 -0.00206 2.65952 A1 1.95532 0.00949 0.00000 -0.01062 -0.01473 1.94059 A2 1.96775 -0.00523 0.00000 -0.00263 -0.00202 1.96574 A3 1.84428 -0.00045 0.00000 0.00849 0.00951 1.85379 A4 1.94735 0.00188 0.00000 -0.02375 -0.02274 1.92462 A5 1.87793 -0.00760 0.00000 0.04161 0.04283 1.92075 A6 1.86339 0.00109 0.00000 -0.00824 -0.00850 1.85488 A7 1.61927 0.00934 0.00000 0.02709 0.02723 1.64650 A8 2.10438 -0.00197 0.00000 -0.00338 -0.00278 2.10160 A9 2.09931 -0.00398 0.00000 0.03433 0.03329 2.13260 A10 1.79365 -0.01765 0.00000 -0.04640 -0.04678 1.74687 A11 1.62415 0.00957 0.00000 -0.02935 -0.02971 1.59444 A12 2.01974 0.00532 0.00000 -0.01265 -0.01376 2.00598 A13 2.02261 0.00192 0.00000 0.00621 0.00709 2.02970 A14 2.11278 0.00046 0.00000 -0.02597 -0.02807 2.08470 A15 2.13791 -0.00212 0.00000 0.01457 0.01507 2.15299 A16 2.05052 -0.01044 0.00000 0.02083 0.01752 2.06804 A17 1.83352 0.00066 0.00000 -0.01801 -0.01692 1.81660 A18 1.99206 0.00143 0.00000 0.00408 0.00565 1.99770 A19 1.77273 0.00469 0.00000 -0.01386 -0.01325 1.75948 A20 1.82678 -0.00025 0.00000 -0.03872 -0.03927 1.78751 A21 1.29852 -0.00499 0.00000 0.06405 0.06400 1.36252 A22 1.87288 0.01898 0.00000 -0.04917 -0.04891 1.82397 A23 1.82145 -0.01301 0.00000 -0.01198 -0.01144 1.81001 A24 2.23142 0.00215 0.00000 0.00397 0.00588 2.23730 A25 2.14415 -0.00113 0.00000 -0.01366 -0.01296 2.13119 A26 1.87604 -0.00132 0.00000 0.00697 0.00427 1.88031 A27 2.26196 -0.00195 0.00000 -0.00352 -0.00223 2.25972 A28 1.87563 0.00322 0.00000 -0.00034 -0.00290 1.87273 A29 2.12046 -0.00085 0.00000 0.00389 0.00516 2.12562 A30 2.12379 -0.00015 0.00000 0.00361 0.00380 2.12759 A31 2.08924 -0.00042 0.00000 -0.01026 -0.01074 2.07850 A32 2.06470 0.00082 0.00000 0.00650 0.00684 2.07154 A33 2.07218 0.00758 0.00000 0.01588 0.01501 2.08719 A34 2.12491 -0.00464 0.00000 -0.00147 -0.00149 2.12342 A35 2.08170 -0.00256 0.00000 -0.01849 -0.01845 2.06325 A36 2.34964 -0.00051 0.00000 0.00756 0.00818 2.35782 A37 1.89096 0.00291 0.00000 0.00681 0.00216 1.89313 A38 2.04019 -0.00248 0.00000 -0.00868 -0.00804 2.03215 A39 2.35724 -0.00029 0.00000 -0.00669 -0.00606 2.35118 A40 1.89093 0.00006 0.00000 0.00641 0.00511 1.89604 A41 2.03486 0.00023 0.00000 0.00014 0.00078 2.03564 A42 1.88344 -0.00497 0.00000 -0.00516 -0.00796 1.87548 A43 4.04258 -0.00900 0.00000 0.02491 0.02317 4.06575 A44 2.33990 -0.00210 0.00000 0.07297 0.07243 2.41234 D1 -1.06408 -0.01937 0.00000 -0.09992 -0.09980 -1.16389 D2 -2.92457 -0.00393 0.00000 -0.06134 -0.06096 -2.98553 D3 0.59699 -0.00314 0.00000 -0.11456 -0.11425 0.48274 D4 1.14993 -0.01325 0.00000 -0.14315 -0.14359 1.00634 D5 -0.71055 0.00219 0.00000 -0.10456 -0.10475 -0.81530 D6 2.81101 0.00298 0.00000 -0.15778 -0.15804 2.65297 D7 -3.10416 -0.01493 0.00000 -0.14928 -0.14912 3.02990 D8 1.31854 0.00051 0.00000 -0.11070 -0.11028 1.20826 D9 -1.44309 0.00130 0.00000 -0.16392 -0.16357 -1.60666 D10 -0.20075 -0.00004 0.00000 0.16903 0.16867 -0.03208 D11 -2.15491 -0.00105 0.00000 0.18777 0.18785 -1.96706 D12 -2.42572 -0.00219 0.00000 0.20048 0.20034 -2.22538 D13 1.90330 -0.00320 0.00000 0.21922 0.21953 2.12283 D14 1.81899 0.00003 0.00000 0.19853 0.19802 2.01702 D15 -0.13516 -0.00098 0.00000 0.21728 0.21721 0.08204 D16 -0.90791 0.00021 0.00000 -0.13701 -0.13716 -1.04507 D17 1.28197 -0.00073 0.00000 -0.11511 -0.11521 1.16676 D18 -3.01375 -0.00020 0.00000 -0.13324 -0.13456 3.13487 D19 1.22517 -0.00259 0.00000 -0.14174 -0.14185 1.08332 D20 -2.86814 -0.00353 0.00000 -0.11985 -0.11989 -2.98803 D21 -0.88067 -0.00300 0.00000 -0.13798 -0.13925 -1.01992 D22 -3.01175 0.00253 0.00000 -0.17139 -0.17003 3.10140 D23 -0.82187 0.00158 0.00000 -0.14950 -0.14808 -0.96995 D24 1.16560 0.00212 0.00000 -0.16763 -0.16743 0.99816 D25 -0.54076 0.00379 0.00000 0.01423 0.01505 -0.52570 D26 2.70220 -0.00050 0.00000 0.06225 0.06266 2.76486 D27 1.11752 0.01988 0.00000 0.03198 0.03204 1.14956 D28 -1.92270 0.01560 0.00000 0.08000 0.07964 -1.84307 D29 2.96317 0.00595 0.00000 -0.03784 -0.03714 2.92603 D30 -0.07706 0.00167 0.00000 0.01018 0.01046 -0.06660 D31 3.03280 0.00183 0.00000 -0.09694 -0.09769 2.93511 D32 0.69289 0.00393 0.00000 -0.16992 -0.17012 0.52277 D33 -1.26224 0.00098 0.00000 -0.11852 -0.11929 -1.38153 D34 -0.25577 0.00361 0.00000 -0.13393 -0.13433 -0.39009 D35 -2.59567 0.00571 0.00000 -0.20690 -0.20676 -2.80243 D36 1.73238 0.00277 0.00000 -0.15550 -0.15593 1.57646 D37 -2.90030 -0.00048 0.00000 0.03308 0.03247 -2.86782 D38 0.35538 -0.00311 0.00000 0.03430 0.03302 0.38840 D39 0.08445 0.00179 0.00000 -0.00742 -0.00794 0.07652 D40 -2.94306 -0.00084 0.00000 -0.00620 -0.00739 -2.95045 D41 -1.55058 -0.00555 0.00000 0.08124 0.08129 -1.46928 D42 1.83219 -0.00754 0.00000 0.08041 0.08041 1.91260 D43 -0.09461 0.00268 0.00000 0.12781 0.12784 0.03323 D44 -2.99503 0.00069 0.00000 0.12698 0.12695 -2.86807 D45 2.78218 0.00117 0.00000 0.11455 0.11434 2.89652 D46 -0.11824 -0.00082 0.00000 0.11372 0.11346 -0.00478 D47 1.33425 -0.01164 0.00000 -0.19794 -0.19814 1.13612 D48 -1.88674 -0.01312 0.00000 -0.10395 -0.10404 -1.99078 D49 -0.07066 0.00248 0.00000 -0.26539 -0.26563 -0.33629 D50 2.99153 0.00100 0.00000 -0.17140 -0.17153 2.81999 D51 -2.96371 0.00328 0.00000 -0.25600 -0.25641 3.06307 D52 0.09848 0.00181 0.00000 -0.16201 -0.16231 -0.06383 D53 -3.02035 -0.00002 0.00000 -0.01997 -0.01984 -3.04019 D54 0.10079 -0.00004 0.00000 -0.02896 -0.02871 0.07208 D55 0.33877 -0.00156 0.00000 -0.01954 -0.01952 0.31924 D56 -2.82328 -0.00158 0.00000 -0.02854 -0.02839 -2.85167 D57 0.03982 0.00181 0.00000 0.01635 0.01602 0.05584 D58 3.08261 0.00584 0.00000 -0.02952 -0.02903 3.05358 D59 -2.99153 -0.00067 0.00000 0.01767 0.01670 -2.97484 D60 0.05125 0.00336 0.00000 -0.02819 -0.02835 0.02290 D61 -0.03395 -0.00178 0.00000 0.14241 0.14209 0.10814 D62 3.04430 -0.00291 0.00000 0.21808 0.21702 -3.02186 D63 -0.03773 0.00153 0.00000 -0.07361 -0.07351 -0.11123 D64 3.08771 0.00152 0.00000 -0.08082 -0.08066 3.00705 Item Value Threshold Converged? Maximum Force 0.028761 0.000450 NO RMS Force 0.006593 0.000300 NO Maximum Displacement 0.885909 0.001800 NO RMS Displacement 0.148404 0.001200 NO Predicted change in Energy=-3.760574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469192 0.987183 -0.547671 2 6 0 1.391372 1.530636 0.296268 3 6 0 1.572530 -1.228085 0.452830 4 6 0 2.526803 -0.534141 -0.456429 5 1 0 2.382825 1.309162 -1.618159 6 1 0 3.429299 1.434602 -0.159379 7 1 0 2.671229 -1.034078 -1.443061 8 1 0 3.527027 -0.745600 0.077516 9 6 0 -0.414210 0.541943 -1.048490 10 1 0 0.086858 1.176497 -1.776464 11 6 0 -0.277398 -0.810792 -0.865916 12 1 0 0.370053 -1.516563 -1.382472 13 1 0 1.503965 -2.318142 0.345384 14 1 0 1.117451 2.595816 0.233754 15 6 0 1.012326 -0.539755 1.488872 16 1 0 0.512528 -1.051847 2.324240 17 6 0 0.949978 0.885521 1.422490 18 1 0 0.421019 1.420648 2.224290 19 6 0 -1.656540 0.972343 -0.343258 20 6 0 -1.431678 -1.265809 -0.032020 21 8 0 -2.200844 2.041169 -0.128646 22 8 0 -1.749729 -2.320448 0.489379 23 8 0 -2.288980 -0.170985 0.184876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472845 0.000000 3 C 2.590834 2.769092 0.000000 4 C 1.525146 2.473673 1.489613 0.000000 5 H 1.121194 2.167270 3.373899 2.183601 0.000000 6 H 1.128167 2.090450 3.303376 2.186021 1.799690 7 H 2.219918 3.352769 2.199814 1.115455 2.367406 8 H 2.124243 3.128917 2.047856 1.153369 2.899407 9 C 2.960248 2.458865 3.055175 3.187169 2.955766 10 H 2.687245 2.474548 3.599859 3.259157 2.305238 11 C 3.298144 3.101250 2.309861 2.847412 3.483800 12 H 3.372243 3.625835 2.213030 2.544461 3.477286 13 H 3.557300 3.850738 1.097484 2.207207 4.217255 14 H 2.241770 1.101612 3.857112 3.501322 2.585775 15 C 2.932832 2.419193 1.364188 2.465332 3.866575 16 H 4.029150 3.399155 2.157971 3.472383 4.961339 17 C 2.489956 1.370904 2.407310 2.834105 3.387930 18 H 3.473712 2.161238 3.388190 3.929602 4.315730 19 C 4.130820 3.163931 3.987798 4.447770 4.249152 20 C 4.534166 3.987166 3.043315 4.047843 4.867930 21 O 4.805799 3.653110 5.026379 5.393543 4.874885 22 O 5.460329 4.973395 3.497427 4.730134 5.890143 23 O 4.951584 4.056219 4.012545 4.871849 5.221832 6 7 8 9 10 6 H 0.000000 7 H 2.883902 0.000000 8 H 2.195211 1.768549 0.000000 9 C 4.044740 3.487042 4.296395 0.000000 10 H 3.722028 3.417129 4.355050 1.087968 0.000000 11 C 4.390967 3.012865 3.920199 1.371839 2.216100 12 H 4.423157 2.351994 3.562645 2.228016 2.736421 13 H 4.247916 2.491960 2.576319 3.715154 4.327001 14 H 2.616795 4.289763 4.122563 2.865053 2.667876 15 C 3.529387 3.404783 2.891023 3.105363 3.803213 16 H 4.567094 4.341989 3.772103 3.843737 4.686415 17 C 2.991795 3.854731 3.333271 2.843377 3.326101 18 H 3.838206 4.953644 4.352993 3.490103 4.022102 19 C 5.110114 4.895394 5.477020 1.491972 2.266097 20 C 5.562152 4.344949 4.987120 2.310069 3.363613 21 O 5.662807 5.909477 6.373154 2.507160 2.948990 22 O 6.429901 4.993390 5.522131 3.513109 4.553649 23 O 5.949381 5.291387 5.845310 2.354617 3.362613 11 12 13 14 15 11 C 0.000000 12 H 1.088179 0.000000 13 H 2.629184 2.216704 0.000000 14 H 3.841856 4.481344 4.930400 0.000000 15 C 2.698495 3.100207 2.170699 3.379079 0.000000 16 H 3.295328 3.738445 2.549965 4.247529 1.099944 17 C 3.101730 3.738199 3.424984 2.089557 1.428182 18 H 3.875111 4.651724 4.322223 2.414181 2.175698 19 C 2.314039 3.373677 4.614143 3.265522 3.572952 20 C 1.494920 2.265575 3.141312 4.634742 2.968741 21 O 3.518081 4.564980 5.740549 3.383792 4.427414 22 O 2.506720 2.939989 3.256880 5.696991 3.434939 23 O 2.357961 3.367137 4.361477 4.388774 3.568616 16 17 18 19 20 16 H 0.000000 17 C 2.181263 0.000000 18 H 2.476205 1.099564 0.000000 19 C 3.989705 3.149498 3.333096 0.000000 20 C 3.062299 3.523649 3.967426 2.270849 0.000000 21 O 4.790175 3.697190 3.577082 1.218488 3.396624 22 O 3.177085 4.293873 4.660242 3.397711 1.218720 23 O 3.633351 3.624740 3.746545 1.409291 1.407356 21 22 23 21 O 0.000000 22 O 4.428223 0.000000 23 O 2.235998 2.236896 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 2.511773 0.828929 -0.517661 2 6 0 1.493368 1.349614 0.410245 3 6 0 1.425641 -1.410739 0.201105 4 6 0 2.432342 -0.690193 -0.627335 5 1 0 2.447386 1.295762 -1.535008 6 1 0 3.511059 1.134305 -0.092297 7 1 0 2.524130 -1.066347 -1.673435 8 1 0 3.413071 -1.058095 -0.144552 9 6 0 -0.403483 0.711034 -1.018107 10 1 0 0.147775 1.389189 -1.666099 11 6 0 -0.388171 -0.660719 -1.016685 12 1 0 0.189254 -1.346721 -1.633221 13 1 0 1.258132 -2.466671 -0.046719 14 1 0 1.316368 2.433776 0.492787 15 6 0 0.937151 -0.818256 1.328647 16 1 0 0.398969 -1.389793 2.099090 17 6 0 1.003359 0.603179 1.450487 18 1 0 0.530511 1.072555 2.325211 19 6 0 -1.596903 1.152993 -0.239388 20 6 0 -1.572996 -1.117701 -0.227925 21 8 0 -2.040911 2.228143 0.123412 22 8 0 -1.981383 -2.199553 0.156905 23 8 0 -2.326350 0.010559 0.146426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630801 0.7842007 0.6051645 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 462.5600245361 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999272 0.035295 0.012563 0.007243 Ang= 4.37 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) = -0.542225160552E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9988 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 -0.011498006 -0.009758945 -0.005666391 2 6 -0.002384865 0.009950423 0.034500100 3 6 0.010236734 0.012515106 0.008742428 4 6 0.034297222 -0.007342455 0.017080223 5 1 -0.002097408 0.000430512 0.000430007 6 1 0.000568561 -0.002000780 -0.001449319 7 1 -0.009952152 0.002344259 -0.003495686 8 1 -0.004219005 -0.000086924 -0.005716285 9 6 -0.008339395 -0.011342775 -0.009463846 10 1 0.002968619 0.003302050 0.002721362 11 6 -0.018779519 0.009307900 -0.013406242 12 1 -0.001622598 -0.001611318 -0.004758156 13 1 0.001210438 -0.001808967 0.003174709 14 1 0.003251232 0.001573868 -0.009325511 15 6 0.005090950 -0.009940545 -0.001765957 16 1 -0.000978979 -0.000592084 -0.000418311 17 6 0.002116427 0.004736950 -0.013395050 18 1 -0.002291485 0.000618292 -0.001202373 19 6 0.002675222 0.002106042 0.001002944 20 6 0.001894431 -0.001200576 0.002751616 21 8 -0.001009621 0.000326085 -0.001649461 22 8 -0.001554853 -0.001394360 -0.001839756 23 8 0.000418052 -0.000131760 0.003148955 ------------------------------------------------------------------- Cartesian Forces: Max 0.034500100 RMS 0.008562661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030012786 RMS 0.008005868 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 --- -0.05477 -0.00111 0.00346 0.00491 0.00918 Eigenvalues --- 0.01033 0.01318 0.01437 0.01756 0.02000 Eigenvalues --- 0.02038 0.02178 0.02502 0.02720 0.03009 Eigenvalues --- 0.03249 0.03444 0.03922 0.04079 0.04339 Eigenvalues --- 0.05019 0.05484 0.05602 0.07606 0.07750 Eigenvalues --- 0.08534 0.08702 0.09645 0.09786 0.10297 Eigenvalues --- 0.10633 0.11495 0.12183 0.12965 0.14372 Eigenvalues --- 0.16583 0.18497 0.19022 0.20376 0.26051 Eigenvalues --- 0.28100 0.29388 0.30176 0.31311 0.31588 Eigenvalues --- 0.31995 0.32223 0.32521 0.34538 0.35653 Eigenvalues --- 0.36198 0.37046 0.38791 0.40476 0.41475 Eigenvalues --- 0.42515 0.44812 0.49392 0.53238 0.67244 Eigenvalues --- 0.78664 1.19035 1.20286 Eigenvectors required to have negative eigenvalues: R5 D1 D7 D4 D27 1 -0.46535 0.28601 0.24707 0.21798 -0.21051 D3 A10 D28 A22 A44 1 0.18756 0.18355 -0.17296 -0.17079 0.15662 RFO step: Lambda0=4.650945707D-02 Lambda=-3.57102369D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13555720 RMS(Int)= 0.02099914 Iteration 2 RMS(Cart)= 0.03325757 RMS(Int)= 0.00214957 Iteration 3 RMS(Cart)= 0.00055212 RMS(Int)= 0.00210754 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00210754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78327 0.00770 0.00000 0.02462 0.02313 2.80640 R2 2.88211 -0.00029 0.00000 0.00008 -0.00207 2.88003 R3 2.11875 -0.00013 0.00000 -0.00500 -0.00500 2.11374 R4 2.13193 -0.00081 0.00000 -0.00051 -0.00051 2.13142 R5 4.64658 0.02916 0.00000 -0.17124 -0.17124 4.47534 R6 2.08175 0.00124 0.00000 -0.00113 -0.00113 2.08061 R7 2.59063 -0.00920 0.00000 -0.03655 -0.03598 2.55465 R8 2.81496 -0.00264 0.00000 0.01540 0.01500 2.82996 R9 2.07394 0.00141 0.00000 0.00204 0.00204 2.07599 R10 2.57794 -0.00568 0.00000 0.00155 0.00316 2.58110 R11 2.10790 0.00075 0.00000 -0.00054 -0.00054 2.10736 R12 2.17955 -0.00629 0.00000 0.01002 0.01002 2.18957 R13 2.05596 0.00147 0.00000 -0.00152 -0.00152 2.05444 R14 2.59240 -0.00859 0.00000 0.00184 0.00167 2.59407 R15 2.81942 0.00112 0.00000 0.00385 0.00357 2.82299 R16 2.05636 0.00234 0.00000 0.00405 0.00405 2.06041 R17 2.82499 0.00048 0.00000 -0.00443 -0.00424 2.82075 R18 2.07859 0.00040 0.00000 -0.00014 -0.00014 2.07846 R19 2.69887 0.00756 0.00000 0.00050 0.00270 2.70157 R20 2.07788 0.00053 0.00000 0.00245 0.00245 2.08032 R21 2.30261 0.00045 0.00000 0.00128 0.00128 2.30389 R22 2.66317 0.00127 0.00000 0.00011 0.00011 2.66328 R23 2.30305 0.00083 0.00000 0.00086 0.00086 2.30391 R24 2.65952 -0.00137 0.00000 -0.00879 -0.00854 2.65098 A1 1.94059 0.01054 0.00000 0.00613 -0.00652 1.93407 A2 1.96574 -0.00715 0.00000 0.00911 0.01339 1.97913 A3 1.85379 0.00135 0.00000 -0.01238 -0.00985 1.84394 A4 1.92462 0.00596 0.00000 0.00371 0.00764 1.93226 A5 1.92075 -0.01341 0.00000 -0.02500 -0.02147 1.89928 A6 1.85488 0.00154 0.00000 0.01708 0.01553 1.87041 A7 1.64650 0.00947 0.00000 0.01607 0.01629 1.66279 A8 2.10160 0.00074 0.00000 0.01616 0.01689 2.11849 A9 2.13260 -0.00911 0.00000 -0.04530 -0.05033 2.08227 A10 1.74687 -0.02243 0.00000 0.02387 0.02306 1.76993 A11 1.59444 0.01644 0.00000 0.04356 0.04526 1.63970 A12 2.00598 0.00694 0.00000 0.00232 0.00212 2.00809 A13 2.02970 -0.00089 0.00000 -0.00303 -0.00020 2.02950 A14 2.08470 0.00480 0.00000 0.01892 0.01380 2.09850 A15 2.15299 -0.00351 0.00000 -0.01433 -0.01204 2.14095 A16 2.06804 -0.00766 0.00000 -0.01810 -0.02734 2.04070 A17 1.81660 0.00132 0.00000 -0.03135 -0.02976 1.78684 A18 1.99770 0.00027 0.00000 -0.00574 -0.00131 1.99640 A19 1.75948 0.00172 0.00000 -0.00279 -0.00153 1.75795 A20 1.78751 0.00292 0.00000 -0.03146 -0.03272 1.75479 A21 1.36252 -0.00948 0.00000 0.08397 0.08418 1.44670 A22 1.82397 0.03001 0.00000 0.04099 0.03916 1.86313 A23 1.81001 -0.01513 0.00000 -0.09968 -0.09899 1.71102 A24 2.23730 0.00090 0.00000 -0.00022 -0.00389 2.23342 A25 2.13119 0.00045 0.00000 0.01106 0.01379 2.14497 A26 1.88031 -0.00287 0.00000 -0.02072 -0.02050 1.85980 A27 2.25972 -0.00336 0.00000 -0.01979 -0.01976 2.23996 A28 1.87273 0.00507 0.00000 0.01401 0.01321 1.88595 A29 2.12562 -0.00133 0.00000 -0.00386 -0.00393 2.12169 A30 2.12759 0.00003 0.00000 0.00065 0.00150 2.12908 A31 2.07850 0.00000 0.00000 -0.00156 -0.00346 2.07505 A32 2.07154 0.00030 0.00000 -0.00097 0.00009 2.07163 A33 2.08719 0.00401 0.00000 0.00912 0.00625 2.09344 A34 2.12342 -0.00387 0.00000 -0.00210 -0.00075 2.12267 A35 2.06325 0.00074 0.00000 -0.00541 -0.00381 2.05944 A36 2.35782 -0.00119 0.00000 -0.00407 -0.00386 2.35396 A37 1.89313 0.00177 0.00000 0.01626 0.01541 1.90854 A38 2.03215 -0.00054 0.00000 -0.01180 -0.01162 2.02053 A39 2.35118 0.00108 0.00000 -0.00215 -0.00220 2.34898 A40 1.89604 -0.00221 0.00000 -0.00033 -0.00042 1.89562 A41 2.03564 0.00116 0.00000 0.00199 0.00196 2.03761 A42 1.87548 -0.00130 0.00000 -0.00564 -0.00584 1.86964 A43 4.06575 -0.00738 0.00000 -0.02384 -0.02865 4.03710 A44 2.41234 -0.00385 0.00000 0.08784 0.08688 2.49922 D1 -1.16389 -0.02858 0.00000 0.17847 0.17927 -0.98462 D2 -2.98553 -0.00816 0.00000 0.13650 0.13696 -2.84856 D3 0.48274 -0.00415 0.00000 0.23484 0.23488 0.71763 D4 1.00634 -0.01799 0.00000 0.19496 0.19451 1.20085 D5 -0.81530 0.00243 0.00000 0.15300 0.15221 -0.66309 D6 2.65297 0.00644 0.00000 0.25134 0.25013 2.90310 D7 3.02990 -0.01907 0.00000 0.21283 0.21433 -3.03896 D8 1.20826 0.00135 0.00000 0.17087 0.17202 1.38028 D9 -1.60666 0.00536 0.00000 0.26921 0.26994 -1.33671 D10 -0.03208 -0.00139 0.00000 -0.28864 -0.28774 -0.31982 D11 -1.96706 -0.00076 0.00000 -0.25539 -0.25468 -2.22174 D12 -2.22538 -0.00425 0.00000 -0.30772 -0.30608 -2.53146 D13 2.12283 -0.00362 0.00000 -0.27447 -0.27303 1.84981 D14 2.01702 -0.00166 0.00000 -0.31582 -0.31659 1.70042 D15 0.08204 -0.00103 0.00000 -0.28256 -0.28354 -0.20150 D16 -1.04507 -0.00202 0.00000 0.10629 0.10229 -0.94278 D17 1.16676 -0.00477 0.00000 0.11703 0.11717 1.28393 D18 3.13487 -0.00252 0.00000 0.07140 0.07002 -3.07829 D19 1.08332 -0.00332 0.00000 0.13193 0.12957 1.21289 D20 -2.98803 -0.00607 0.00000 0.14268 0.14444 -2.84359 D21 -1.01992 -0.00382 0.00000 0.09705 0.09730 -0.92262 D22 3.10140 0.00470 0.00000 0.14605 0.14567 -3.03611 D23 -0.96995 0.00195 0.00000 0.15680 0.16054 -0.80940 D24 0.99816 0.00420 0.00000 0.11117 0.11340 1.11156 D25 -0.52570 0.00497 0.00000 -0.07565 -0.07234 -0.59804 D26 2.76486 -0.00206 0.00000 -0.08799 -0.08608 2.67878 D27 1.14956 0.02581 0.00000 -0.03300 -0.03197 1.11760 D28 -1.84307 0.01879 0.00000 -0.04533 -0.04571 -1.88877 D29 2.92603 0.00966 0.00000 0.01467 0.01624 2.94226 D30 -0.06660 0.00264 0.00000 0.00233 0.00250 -0.06410 D31 2.93511 0.00171 0.00000 0.19395 0.19281 3.12792 D32 0.52277 0.00555 0.00000 0.10611 0.10593 0.62871 D33 -1.38153 0.00114 0.00000 0.14607 0.14491 -1.23662 D34 -0.39009 0.00358 0.00000 0.20130 0.20065 -0.18944 D35 -2.80243 0.00743 0.00000 0.11346 0.11377 -2.68866 D36 1.57646 0.00301 0.00000 0.15342 0.15275 1.72920 D37 -2.86782 0.00075 0.00000 -0.03955 -0.04047 -2.90829 D38 0.38840 -0.00270 0.00000 -0.02007 -0.02267 0.36572 D39 0.07652 0.00314 0.00000 -0.03005 -0.03056 0.04596 D40 -2.95045 -0.00031 0.00000 -0.01057 -0.01277 -2.96322 D41 -1.46928 -0.00798 0.00000 -0.19373 -0.19361 -1.66289 D42 1.91260 -0.00984 0.00000 -0.14891 -0.14937 1.76323 D43 0.03323 0.00313 0.00000 -0.05396 -0.05438 -0.02115 D44 -2.86807 0.00127 0.00000 -0.00914 -0.01014 -2.87821 D45 2.89652 -0.00292 0.00000 -0.09175 -0.09120 2.80532 D46 -0.00478 -0.00478 0.00000 -0.04693 -0.04696 -0.05174 D47 1.13612 -0.01641 0.00000 0.09740 0.09615 1.23227 D48 -1.99078 -0.01954 0.00000 0.06296 0.06134 -1.92944 D49 -0.33629 0.00401 0.00000 0.05550 0.05536 -0.28093 D50 2.81999 0.00087 0.00000 0.02106 0.02055 2.84055 D51 3.06307 0.00948 0.00000 0.09225 0.09288 -3.12724 D52 -0.06383 0.00634 0.00000 0.05781 0.05807 -0.00576 D53 -3.04019 0.00003 0.00000 0.04315 0.04326 -2.99693 D54 0.07208 0.00172 0.00000 0.02141 0.02167 0.09375 D55 0.31924 -0.00122 0.00000 0.08672 0.08678 0.40602 D56 -2.85167 0.00047 0.00000 0.06497 0.06518 -2.78648 D57 0.05584 0.00313 0.00000 -0.03400 -0.03372 0.02212 D58 3.05358 0.00950 0.00000 -0.02186 -0.02025 3.03333 D59 -2.97484 -0.00020 0.00000 -0.01527 -0.01662 -2.99146 D60 0.02290 0.00618 0.00000 -0.00313 -0.00315 0.01975 D61 0.10814 -0.00517 0.00000 -0.04333 -0.04406 0.06408 D62 -3.02186 -0.00763 0.00000 -0.07051 -0.07148 -3.09334 D63 -0.11123 0.00258 0.00000 0.01605 0.01619 -0.09505 D64 3.00705 0.00394 0.00000 -0.00131 -0.00110 3.00595 Item Value Threshold Converged? Maximum Force 0.030013 0.000450 NO RMS Force 0.008006 0.000300 NO Maximum Displacement 0.546208 0.001800 NO RMS Displacement 0.137420 0.001200 NO Predicted change in Energy= 2.995259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455211 1.038400 -0.465408 2 6 0 1.276783 1.518741 0.300129 3 6 0 1.595501 -1.225118 0.411899 4 6 0 2.452328 -0.482307 -0.566232 5 1 0 2.545133 1.501891 -1.479427 6 1 0 3.357092 1.361909 0.129662 7 1 0 2.483157 -0.932497 -1.586025 8 1 0 3.509302 -0.758820 -0.180400 9 6 0 -0.328053 0.469337 -1.089782 10 1 0 0.194771 1.011676 -1.873647 11 6 0 -0.274135 -0.873890 -0.811938 12 1 0 0.286307 -1.650426 -1.333183 13 1 0 1.590947 -2.319925 0.321227 14 1 0 0.951933 2.569677 0.252852 15 6 0 1.038301 -0.570967 1.473588 16 1 0 0.589698 -1.110841 2.320351 17 6 0 0.890857 0.849577 1.409552 18 1 0 0.347073 1.349986 2.225507 19 6 0 -1.557266 0.993263 -0.421824 20 6 0 -1.417112 -1.206300 0.088724 21 8 0 -2.095655 2.084394 -0.344742 22 8 0 -1.750668 -2.195293 0.718823 23 8 0 -2.216428 -0.063193 0.238230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485082 0.000000 3 C 2.575323 2.764569 0.000000 4 C 1.524049 2.477233 1.497552 0.000000 5 H 1.118545 2.185364 3.451883 2.186225 0.000000 6 H 1.127899 2.093166 3.142542 2.168870 1.807772 7 H 2.267377 3.319862 2.205734 1.115167 2.437509 8 H 2.102936 3.225265 2.056913 1.158672 2.779911 9 C 2.908648 2.368248 2.970907 2.985004 3.077855 10 H 2.663351 2.480558 3.491277 3.006307 2.433089 11 C 3.350562 3.060510 2.262007 2.765377 3.746752 12 H 3.561876 3.700320 2.222653 2.577666 3.880823 13 H 3.555853 3.851558 1.098564 2.215039 4.331178 14 H 2.262863 1.101012 3.852265 3.498098 2.584423 15 C 2.890917 2.408477 1.365858 2.483586 3.909933 16 H 3.982440 3.386456 2.160297 3.492393 5.008833 17 C 2.449149 1.351865 2.407529 2.848830 3.392395 18 H 3.432544 2.144742 3.388054 3.947557 4.310578 19 C 4.012967 2.971393 3.944141 4.274927 4.266955 20 C 4.510059 3.837657 3.029956 3.990702 5.049039 21 O 4.671086 3.479821 5.014978 5.226965 4.812872 22 O 5.435862 4.809866 3.497469 4.717082 6.079094 23 O 4.851064 3.835214 3.988864 4.756059 5.298330 6 7 8 9 10 6 H 0.000000 7 H 2.995270 0.000000 8 H 2.148673 1.748977 0.000000 9 C 3.982967 3.180298 4.130453 0.000000 10 H 3.759812 3.016495 4.121633 1.087162 0.000000 11 C 4.367061 2.864489 3.837509 1.372722 2.214150 12 H 4.543544 2.324973 3.537169 2.220379 2.717953 13 H 4.088014 2.521627 2.523641 3.667900 4.226860 14 H 2.694192 4.241619 4.219803 2.802223 2.742746 15 C 3.304382 3.402872 2.979398 3.085453 3.797405 16 H 4.309533 4.344740 3.860280 3.868881 4.717061 17 C 2.825406 3.832060 3.459934 2.806598 3.360090 18 H 3.667823 4.929539 4.498349 3.496066 4.115909 19 C 4.958926 4.624817 5.366395 1.493864 2.275469 20 C 5.421292 4.253452 4.954011 2.320062 3.371719 21 O 5.520824 5.622093 6.287004 2.507570 2.955389 22 O 6.252200 4.983197 5.526242 3.520673 4.559637 23 O 5.753853 5.115632 5.783004 2.369212 3.380717 11 12 13 14 15 11 C 0.000000 12 H 1.090321 0.000000 13 H 2.617940 2.210743 0.000000 14 H 3.807253 4.557174 4.931655 0.000000 15 C 2.652900 3.099788 2.166150 3.370653 0.000000 16 H 3.257850 3.705605 2.541826 4.236978 1.099871 17 C 3.043446 3.760065 3.423495 2.073748 1.429610 18 H 3.815442 4.655152 4.317609 2.396846 2.175601 19 C 2.298886 3.349393 4.630398 3.039136 3.574405 20 C 1.492678 2.262898 3.215998 4.460641 2.889732 21 O 3.505375 4.538683 5.782091 3.143312 4.492098 22 O 2.503894 2.942258 3.367493 5.497828 3.314582 23 O 2.352145 3.354450 4.426718 4.119554 3.518125 16 17 18 19 20 16 H 0.000000 17 C 2.182542 0.000000 18 H 2.474578 1.100860 0.000000 19 C 4.068936 3.060701 3.280567 0.000000 20 C 3.002758 3.361240 3.769985 2.262384 0.000000 21 O 4.952108 3.677169 3.621112 1.219168 3.387769 22 O 3.036156 4.089742 4.386298 3.391957 1.219176 23 O 3.647895 3.443888 3.538061 1.409350 1.402837 21 22 23 21 O 0.000000 22 O 4.423336 0.000000 23 O 2.228581 2.234670 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 2.485057 0.911543 -0.320692 2 6 0 1.340893 1.306985 0.539530 3 6 0 1.448443 -1.414298 0.064252 4 6 0 2.366915 -0.548459 -0.741599 5 1 0 2.617843 1.571286 -1.214141 6 1 0 3.404413 1.031832 0.321546 7 1 0 2.371105 -0.773174 -1.833882 8 1 0 3.396723 -0.980209 -0.432396 9 6 0 -0.328655 0.701573 -1.027214 10 1 0 0.240013 1.356349 -1.682810 11 6 0 -0.379518 -0.670138 -1.040943 12 1 0 0.124008 -1.358875 -1.719840 13 1 0 1.361057 -2.461377 -0.256424 14 1 0 1.097555 2.365671 0.718970 15 6 0 0.934674 -0.959646 1.245311 16 1 0 0.439716 -1.631014 1.962248 17 6 0 0.896551 0.449180 1.485188 18 1 0 0.386307 0.805129 2.393397 19 6 0 -1.519381 1.164040 -0.252666 20 6 0 -1.551388 -1.097900 -0.221292 21 8 0 -1.973515 2.251787 0.058687 22 8 0 -1.964251 -2.169658 0.187693 23 8 0 -2.262268 0.045010 0.174131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646315 0.8183408 0.6271746 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 465.5691732053 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 -0.023485 0.005693 -0.001143 Ang= -2.77 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) = -0.457528536327E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.017332699 -0.008020478 -0.008868385 2 6 0.016126896 0.021188288 0.010689899 3 6 0.010896646 0.013279922 0.003879532 4 6 0.041158296 -0.015385634 0.024863494 5 1 -0.002711207 0.000218194 0.000122780 6 1 0.000677822 0.000595866 -0.002221796 7 1 -0.013152038 0.007412771 -0.002993835 8 1 -0.006063581 -0.000528584 -0.005244620 9 6 -0.017190902 -0.009307819 -0.006227854 10 1 0.002547638 0.003861598 0.001928445 11 6 -0.013314263 0.000377773 -0.017065532 12 1 -0.002152499 -0.002122289 -0.003010271 13 1 0.001672147 -0.001078115 0.002208464 14 1 0.003120865 0.002332771 -0.011709483 15 6 0.005355137 -0.004329365 -0.000766383 16 1 -0.000010863 -0.000751655 -0.000056017 17 6 -0.008558325 -0.012497068 0.014292145 18 1 -0.003802699 -0.000422881 -0.001018564 19 6 0.000957019 0.008187591 -0.001216539 20 6 0.003338850 -0.003590329 0.003869297 21 8 0.000106276 0.001430265 -0.000838247 22 8 -0.002260845 -0.002289182 -0.001970770 23 8 0.000592330 0.001438358 0.001354242 ------------------------------------------------------------------- Cartesian Forces: Max 0.041158296 RMS 0.009450123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033046553 RMS 0.008710984 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 --- -0.03172 -0.00274 0.00352 0.00660 0.00908 Eigenvalues --- 0.01040 0.01343 0.01422 0.01594 0.01928 Eigenvalues --- 0.02044 0.02144 0.02507 0.02752 0.02887 Eigenvalues --- 0.03270 0.03457 0.03952 0.04093 0.04367 Eigenvalues --- 0.05051 0.05524 0.05665 0.07468 0.07871 Eigenvalues --- 0.08195 0.08681 0.09429 0.09841 0.10241 Eigenvalues --- 0.10620 0.11525 0.12347 0.12931 0.14463 Eigenvalues --- 0.16579 0.18488 0.19402 0.20474 0.26049 Eigenvalues --- 0.28160 0.29518 0.30172 0.31310 0.31591 Eigenvalues --- 0.32049 0.32225 0.32526 0.34845 0.35678 Eigenvalues --- 0.36196 0.37046 0.38819 0.40647 0.41506 Eigenvalues --- 0.42563 0.44736 0.49548 0.53325 0.67265 Eigenvalues --- 0.78604 1.19040 1.20290 Eigenvectors required to have negative eigenvalues: R5 D35 D27 A10 D1 1 0.50545 0.25918 0.20419 -0.17834 -0.17740 D36 D32 A22 A44 D28 1 0.17640 0.16881 0.16831 -0.16510 0.16223 RFO step: Lambda0=5.672853616D-02 Lambda=-4.06741806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.10354146 RMS(Int)= 0.00656733 Iteration 2 RMS(Cart)= 0.01123472 RMS(Int)= 0.00070062 Iteration 3 RMS(Cart)= 0.00003018 RMS(Int)= 0.00070023 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80640 0.00155 0.00000 0.01063 0.01088 2.81728 R2 2.88003 -0.00167 0.00000 -0.00238 -0.00271 2.87732 R3 2.11374 -0.00024 0.00000 0.00111 0.00111 2.11486 R4 2.13142 -0.00046 0.00000 -0.00169 -0.00169 2.12973 R5 4.47534 0.03305 0.00000 -0.25096 -0.25096 4.22438 R6 2.08061 0.00181 0.00000 0.00223 0.00223 2.08284 R7 2.55465 0.02176 0.00000 0.02729 0.02780 2.58245 R8 2.82996 -0.00501 0.00000 -0.01970 -0.02022 2.80974 R9 2.07599 0.00089 0.00000 -0.00029 -0.00029 2.07570 R10 2.58110 -0.00176 0.00000 0.02101 0.02081 2.60191 R11 2.10736 -0.00062 0.00000 -0.00396 -0.00396 2.10341 R12 2.18957 -0.00715 0.00000 0.00902 0.00902 2.19859 R13 2.05444 0.00176 0.00000 0.00294 0.00294 2.05738 R14 2.59407 -0.00064 0.00000 0.01612 0.01662 2.61069 R15 2.82299 0.00058 0.00000 -0.00794 -0.00756 2.81544 R16 2.06041 0.00184 0.00000 0.00100 0.00100 2.06141 R17 2.82075 0.00117 0.00000 -0.00425 -0.00431 2.81644 R18 2.07846 0.00033 0.00000 -0.00024 -0.00024 2.07821 R19 2.70157 0.00413 0.00000 -0.01436 -0.01403 2.68754 R20 2.08032 0.00093 0.00000 -0.00078 -0.00078 2.07955 R21 2.30389 0.00118 0.00000 0.00027 0.00027 2.30417 R22 2.66328 0.00211 0.00000 0.00149 0.00123 2.66452 R23 2.30391 0.00146 0.00000 0.00143 0.00143 2.30534 R24 2.65098 0.00315 0.00000 0.00617 0.00560 2.65658 A1 1.93407 0.01234 0.00000 0.00682 0.00458 1.93865 A2 1.97913 -0.00833 0.00000 -0.01442 -0.01362 1.96551 A3 1.84394 0.00063 0.00000 0.00588 0.00633 1.85027 A4 1.93226 0.00540 0.00000 0.00153 0.00220 1.93445 A5 1.89928 -0.01273 0.00000 -0.00195 -0.00129 1.89799 A6 1.87041 0.00150 0.00000 0.00252 0.00225 1.87267 A7 1.66279 0.01249 0.00000 0.00698 0.00728 1.67007 A8 2.11849 -0.00037 0.00000 -0.02972 -0.02979 2.08870 A9 2.08227 -0.01069 0.00000 -0.00973 -0.01122 2.07105 A10 1.76993 -0.02542 0.00000 0.01556 0.01530 1.78523 A11 1.63970 0.01703 0.00000 0.04894 0.04897 1.68867 A12 2.00809 0.00926 0.00000 0.01114 0.00980 2.01789 A13 2.02950 -0.00261 0.00000 0.00535 0.00614 2.03563 A14 2.09850 0.00649 0.00000 -0.01102 -0.01377 2.08473 A15 2.14095 -0.00356 0.00000 -0.00298 -0.00235 2.13860 A16 2.04070 -0.00565 0.00000 0.00798 0.00527 2.04598 A17 1.78684 0.00422 0.00000 -0.01509 -0.01465 1.77219 A18 1.99640 0.00162 0.00000 0.02512 0.02648 2.02288 A19 1.75795 0.00007 0.00000 -0.03288 -0.03234 1.72561 A20 1.75479 0.00474 0.00000 -0.01587 -0.01581 1.73897 A21 1.44670 -0.01022 0.00000 0.01958 0.02025 1.46695 A22 1.86313 0.03079 0.00000 0.01483 0.01394 1.87707 A23 1.71102 -0.01520 0.00000 0.05955 0.05882 1.76985 A24 2.23342 -0.00093 0.00000 -0.04642 -0.04739 2.18603 A25 2.14497 -0.00184 0.00000 0.00258 -0.00023 2.14474 A26 1.85980 0.00102 0.00000 0.01400 0.01290 1.87271 A27 2.23996 -0.00055 0.00000 -0.01504 -0.01596 2.22401 A28 1.88595 0.00147 0.00000 -0.01197 -0.01142 1.87452 A29 2.12169 -0.00052 0.00000 0.01225 0.01113 2.13282 A30 2.12908 -0.00073 0.00000 -0.00506 -0.00440 2.12468 A31 2.07505 0.00135 0.00000 -0.00044 -0.00184 2.07321 A32 2.07163 -0.00014 0.00000 0.00622 0.00697 2.07861 A33 2.09344 -0.00110 0.00000 -0.01311 -0.01369 2.07975 A34 2.12267 -0.00032 0.00000 -0.00531 -0.00502 2.11765 A35 2.05944 0.00225 0.00000 0.01761 0.01792 2.07735 A36 2.35396 -0.00040 0.00000 0.00332 0.00297 2.35693 A37 1.90854 -0.00165 0.00000 -0.01154 -0.01084 1.89770 A38 2.02053 0.00200 0.00000 0.00819 0.00783 2.02837 A39 2.34898 0.00122 0.00000 0.00258 0.00255 2.35154 A40 1.89562 -0.00252 0.00000 0.00101 0.00104 1.89666 A41 2.03761 0.00137 0.00000 -0.00343 -0.00345 2.03416 A42 1.86964 0.00176 0.00000 0.00765 0.00744 1.87708 A43 4.03710 -0.00403 0.00000 0.03310 0.03176 4.06886 A44 2.49922 -0.00889 0.00000 0.06209 0.06201 2.56123 D1 -0.98462 -0.02980 0.00000 -0.08374 -0.08365 -1.06827 D2 -2.84856 -0.00738 0.00000 -0.09879 -0.09821 -2.94677 D3 0.71763 -0.00463 0.00000 -0.02462 -0.02482 0.69280 D4 1.20085 -0.01917 0.00000 -0.08737 -0.08756 1.11329 D5 -0.66309 0.00325 0.00000 -0.10242 -0.10212 -0.76521 D6 2.90310 0.00601 0.00000 -0.02825 -0.02873 2.87436 D7 -3.03896 -0.02142 0.00000 -0.08834 -0.08819 -3.12715 D8 1.38028 0.00100 0.00000 -0.10338 -0.10275 1.27753 D9 -1.33671 0.00376 0.00000 -0.02922 -0.02937 -1.36608 D10 -0.31982 -0.00137 0.00000 0.12501 0.12517 -0.19465 D11 -2.22174 -0.00174 0.00000 0.17022 0.17039 -2.05135 D12 -2.53146 -0.00387 0.00000 0.13758 0.13789 -2.39357 D13 1.84981 -0.00423 0.00000 0.18280 0.18311 2.03292 D14 1.70042 -0.00115 0.00000 0.13480 0.13465 1.83508 D15 -0.20150 -0.00151 0.00000 0.18001 0.17987 -0.02163 D16 -0.94278 -0.00143 0.00000 -0.07306 -0.07302 -1.01580 D17 1.28393 -0.00301 0.00000 -0.11501 -0.11555 1.16838 D18 -3.07829 0.00045 0.00000 -0.07393 -0.07384 3.13105 D19 1.21289 -0.00424 0.00000 -0.09832 -0.09828 1.11461 D20 -2.84359 -0.00582 0.00000 -0.14026 -0.14081 -2.98440 D21 -0.92262 -0.00237 0.00000 -0.09919 -0.09910 -1.02172 D22 -3.03611 0.00525 0.00000 -0.07129 -0.07083 -3.10695 D23 -0.80940 0.00366 0.00000 -0.11323 -0.11336 -0.92277 D24 1.11156 0.00712 0.00000 -0.07216 -0.07165 1.03991 D25 -0.59804 0.00598 0.00000 -0.06577 -0.06545 -0.66349 D26 2.67878 -0.00142 0.00000 -0.06000 -0.06009 2.61869 D27 1.11760 0.02863 0.00000 -0.03092 -0.03086 1.08674 D28 -1.88877 0.02124 0.00000 -0.02515 -0.02550 -1.91427 D29 2.94226 0.01046 0.00000 0.01317 0.01412 2.95639 D30 -0.06410 0.00306 0.00000 0.01894 0.01948 -0.04462 D31 3.12792 -0.00148 0.00000 -0.09832 -0.09854 3.02939 D32 0.62871 0.00741 0.00000 -0.16040 -0.16055 0.46816 D33 -1.23662 0.00139 0.00000 -0.13315 -0.13331 -1.36993 D34 -0.18944 0.00000 0.00000 -0.15142 -0.15147 -0.34091 D35 -2.68866 0.00889 0.00000 -0.21351 -0.21349 -2.90214 D36 1.72920 0.00287 0.00000 -0.18625 -0.18625 1.54295 D37 -2.90829 0.00171 0.00000 0.06937 0.06883 -2.83946 D38 0.36572 -0.00260 0.00000 0.06254 0.06163 0.42735 D39 0.04596 0.00348 0.00000 0.01355 0.01342 0.05937 D40 -2.96322 -0.00084 0.00000 0.00671 0.00621 -2.95700 D41 -1.66289 -0.00780 0.00000 0.02105 0.02170 -1.64119 D42 1.76323 -0.00936 0.00000 0.07638 0.07618 1.83941 D43 -0.02115 0.00315 0.00000 0.04219 0.04123 0.02008 D44 -2.87821 0.00159 0.00000 0.09752 0.09571 -2.78250 D45 2.80532 -0.00304 0.00000 -0.05618 -0.05531 2.75001 D46 -0.05174 -0.00460 0.00000 -0.00086 -0.00083 -0.05257 D47 1.23227 -0.01844 0.00000 -0.04412 -0.04439 1.18788 D48 -1.92944 -0.02163 0.00000 -0.04601 -0.04661 -1.97605 D49 -0.28093 0.00370 0.00000 -0.10589 -0.10649 -0.38742 D50 2.84055 0.00051 0.00000 -0.10778 -0.10871 2.73184 D51 -3.12724 0.00933 0.00000 -0.00257 -0.00210 -3.12933 D52 -0.00576 0.00614 0.00000 -0.00446 -0.00432 -0.01008 D53 -2.99693 -0.00054 0.00000 0.00153 0.00145 -2.99548 D54 0.09375 0.00148 0.00000 0.00551 0.00535 0.09910 D55 0.40602 -0.00193 0.00000 0.05732 0.05750 0.46352 D56 -2.78648 0.00009 0.00000 0.06130 0.06139 -2.72509 D57 0.02212 0.00338 0.00000 0.05020 0.05013 0.07226 D58 3.03333 0.01033 0.00000 0.04298 0.04322 3.07654 D59 -2.99146 -0.00074 0.00000 0.04444 0.04398 -2.94748 D60 0.01975 0.00621 0.00000 0.03722 0.03706 0.05681 D61 0.06408 -0.00509 0.00000 0.00827 0.00802 0.07210 D62 -3.09334 -0.00762 0.00000 0.00677 0.00626 -3.08708 D63 -0.09505 0.00237 0.00000 -0.00941 -0.00920 -0.10425 D64 3.00595 0.00400 0.00000 -0.00607 -0.00594 3.00001 Item Value Threshold Converged? Maximum Force 0.033047 0.000450 NO RMS Force 0.008711 0.000300 NO Maximum Displacement 0.378485 0.001800 NO RMS Displacement 0.104795 0.001200 NO Predicted change in Energy= 7.102080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.411831 0.985919 -0.529444 2 6 0 1.252759 1.506871 0.250148 3 6 0 1.521030 -1.226947 0.424621 4 6 0 2.437827 -0.536448 -0.520588 5 1 0 2.437047 1.378389 -1.577201 6 1 0 3.334634 1.366985 -0.006603 7 1 0 2.628582 -1.060972 -1.483615 8 1 0 3.445978 -0.748859 0.019885 9 6 0 -0.317448 0.552462 -1.022943 10 1 0 0.145286 1.125227 -1.824895 11 6 0 -0.213509 -0.815142 -0.857273 12 1 0 0.347383 -1.517136 -1.475787 13 1 0 1.467435 -2.321349 0.347696 14 1 0 0.988576 2.575070 0.187020 15 6 0 1.008819 -0.534191 1.498633 16 1 0 0.566878 -1.051120 2.362870 17 6 0 0.914380 0.882549 1.417730 18 1 0 0.448881 1.434885 2.247924 19 6 0 -1.562839 0.989081 -0.331522 20 6 0 -1.351395 -1.247740 0.002585 21 8 0 -2.133164 2.055025 -0.172723 22 8 0 -1.663227 -2.290583 0.553474 23 8 0 -2.190669 -0.142701 0.227944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490839 0.000000 3 C 2.569152 2.752485 0.000000 4 C 1.522614 2.484667 1.486850 0.000000 5 H 1.119135 2.181341 3.410887 2.187014 0.000000 6 H 1.127004 2.102306 3.194307 2.165986 1.809024 7 H 2.268741 3.390079 2.212596 1.113074 2.448658 8 H 2.093007 3.154607 2.024303 1.163443 2.844962 9 C 2.807203 2.235443 2.939684 3.004933 2.928583 10 H 2.614350 2.382845 3.533513 3.117391 2.318969 11 C 3.200578 2.961092 2.195783 2.687119 3.515014 12 H 3.379763 3.597662 2.252378 2.498822 3.572261 13 H 3.549547 3.835475 1.098411 2.209400 4.281757 14 H 2.250416 1.102192 3.846465 3.504651 2.577322 15 C 2.896941 2.405027 1.376871 2.473726 3.893398 16 H 3.989844 3.387823 2.167518 3.475581 4.992414 17 C 2.458562 1.366575 2.409205 2.844560 3.396172 18 H 3.430527 2.154649 3.399896 3.937857 4.311331 19 C 3.979595 2.921308 3.872052 4.285827 4.207418 20 C 4.408419 3.798788 2.903338 3.890739 4.872841 21 O 4.682650 3.455976 4.947858 5.265995 4.828791 22 O 5.339876 4.797462 3.359676 4.587946 5.900287 23 O 4.799002 3.818217 3.871819 4.705137 5.195000 6 7 8 9 10 6 H 0.000000 7 H 2.928318 0.000000 8 H 2.118937 1.739558 0.000000 9 C 3.877382 3.390351 4.116346 0.000000 10 H 3.679208 3.326064 4.220188 1.088719 0.000000 11 C 4.251427 2.920654 3.763728 1.381517 2.197739 12 H 4.404580 2.326375 3.525419 2.220429 2.672976 13 H 4.149189 2.508089 2.548493 3.650103 4.283354 14 H 2.645930 4.324516 4.137060 2.694559 2.619348 15 C 3.360003 3.434375 2.858762 3.049286 3.813816 16 H 4.372883 4.364191 3.724266 3.849316 4.738312 17 C 2.849743 3.890189 3.320310 2.753768 3.341409 18 H 3.662659 4.990469 4.326140 3.473399 4.095841 19 C 4.922765 4.806043 5.313396 1.489865 2.272969 20 C 5.366166 4.252516 4.823274 2.315488 3.348240 21 O 5.513421 5.839701 6.247055 2.505473 2.964039 22 O 6.218529 4.907271 5.363358 3.518397 4.538184 23 O 5.732638 5.195944 5.672963 2.357314 3.358344 11 12 13 14 15 11 C 0.000000 12 H 1.090851 0.000000 13 H 2.558551 2.286125 0.000000 14 H 3.745542 4.463429 4.922402 0.000000 15 C 2.668953 3.201695 2.174608 3.374647 0.000000 16 H 3.321748 3.873065 2.546648 4.249871 1.099742 17 C 3.054493 3.801633 3.422837 2.093986 1.422188 18 H 3.891482 4.752973 4.331007 2.416323 2.179961 19 C 2.313509 3.352523 4.539036 3.048600 3.504747 20 C 1.490397 2.268040 3.036040 4.485906 2.884081 21 O 3.520162 4.539981 5.691029 3.185140 4.401083 22 O 2.503761 2.959506 3.137569 5.553461 3.334378 23 O 2.353515 3.351638 4.259410 4.182768 3.464772 16 17 18 19 20 16 H 0.000000 17 C 2.180166 0.000000 18 H 2.491456 1.100448 0.000000 19 C 3.994729 3.034443 3.301409 0.000000 20 C 3.047847 3.416797 3.934339 2.271499 0.000000 21 O 4.834004 3.632047 3.593197 1.219313 3.398552 22 O 3.127867 4.178489 4.605570 3.398455 1.219934 23 O 3.603776 3.479663 3.679175 1.410002 1.405802 21 22 23 21 O 0.000000 22 O 4.430860 0.000000 23 O 2.234690 2.235523 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 2.434662 0.865753 -0.445725 2 6 0 1.311371 1.351260 0.405802 3 6 0 1.372485 -1.390576 0.171770 4 6 0 2.346397 -0.638688 -0.663027 5 1 0 2.498059 1.406169 -1.423680 6 1 0 3.378993 1.094452 0.125305 7 1 0 2.505409 -1.027536 -1.693777 8 1 0 3.331198 -1.004250 -0.162897 9 6 0 -0.315171 0.717213 -0.990461 10 1 0 0.195937 1.365997 -1.699796 11 6 0 -0.315438 -0.663740 -1.029931 12 1 0 0.196450 -1.306555 -1.747367 13 1 0 1.237657 -2.454297 -0.066611 14 1 0 1.128542 2.433857 0.502682 15 6 0 0.904607 -0.828058 1.338148 16 1 0 0.417892 -1.432583 2.117308 17 6 0 0.917315 0.588066 1.468714 18 1 0 0.487546 1.044739 2.373001 19 6 0 -1.530115 1.139139 -0.238404 20 6 0 -1.489758 -1.132001 -0.240636 21 8 0 -2.020253 2.209691 0.078465 22 8 0 -1.883515 -2.218477 0.150216 23 8 0 -2.245709 -0.012490 0.148611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632623 0.8381873 0.6378710 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 467.1184422279 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 0.019209 0.000923 -0.005599 Ang= 2.30 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) = -0.383381071952E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.017850736 -0.005959097 -0.008881727 2 6 0.017791458 0.016692331 0.009597582 3 6 -0.001281602 0.010085580 0.001460100 4 6 0.049090983 -0.008846733 0.030856413 5 1 -0.001915347 0.000235178 0.000234148 6 1 0.000543074 0.000860621 -0.002330724 7 1 -0.014940080 0.006229245 -0.006589842 8 1 -0.003976055 -0.001161099 -0.007041176 9 6 -0.008956064 -0.000762895 -0.010928925 10 1 0.000250432 0.005225329 -0.000020378 11 6 -0.011257880 -0.004548177 -0.008982347 12 1 -0.003422095 -0.002174721 -0.003719740 13 1 0.001215857 -0.001714727 0.002803337 14 1 0.000877788 0.000674808 -0.010260257 15 6 0.004743209 0.002472600 0.001449570 16 1 -0.000083095 -0.000749101 -0.000257656 17 6 -0.006747860 -0.016528234 0.011459886 18 1 -0.003830770 -0.000823976 -0.000906118 19 6 0.000104568 0.003262887 -0.000820537 20 6 0.001827961 -0.003302556 0.002366854 21 8 -0.000186963 0.000543220 -0.000208565 22 8 -0.002123263 -0.001421492 -0.002224273 23 8 0.000126482 0.001711011 0.002944377 ------------------------------------------------------------------- Cartesian Forces: Max 0.049090983 RMS 0.009483410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029526912 RMS 0.007482212 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 --- -0.02658 -0.00533 0.00347 0.00749 0.01015 Eigenvalues --- 0.01127 0.01353 0.01420 0.01532 0.01882 Eigenvalues --- 0.02055 0.02185 0.02616 0.02828 0.02867 Eigenvalues --- 0.03365 0.03490 0.03988 0.04132 0.04374 Eigenvalues --- 0.05093 0.05538 0.05742 0.07288 0.07926 Eigenvalues --- 0.08180 0.08698 0.09418 0.09853 0.10173 Eigenvalues --- 0.10664 0.11642 0.12507 0.12952 0.14534 Eigenvalues --- 0.16617 0.18573 0.19471 0.20611 0.26050 Eigenvalues --- 0.28191 0.29505 0.30197 0.31314 0.31592 Eigenvalues --- 0.32061 0.32233 0.32529 0.34802 0.35687 Eigenvalues --- 0.36220 0.37066 0.38876 0.40651 0.41525 Eigenvalues --- 0.42605 0.44913 0.49562 0.53354 0.67274 Eigenvalues --- 0.78803 1.19040 1.20293 Eigenvectors required to have negative eigenvalues: R5 D35 D1 D27 D36 1 -0.48812 -0.23989 0.20131 -0.19418 -0.17507 A10 D7 D28 D25 A22 1 0.17269 0.16016 -0.15732 -0.15603 -0.15402 RFO step: Lambda0=4.547415004D-02 Lambda=-3.92485351D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.10648773 RMS(Int)= 0.00591237 Iteration 2 RMS(Cart)= 0.00781019 RMS(Int)= 0.00121251 Iteration 3 RMS(Cart)= 0.00002515 RMS(Int)= 0.00121235 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00121235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81728 0.00007 0.00000 -0.00521 -0.00456 2.81272 R2 2.87732 -0.00063 0.00000 0.00575 0.00525 2.88257 R3 2.11486 -0.00018 0.00000 0.00043 0.00043 2.11529 R4 2.12973 -0.00035 0.00000 -0.00089 -0.00089 2.12884 R5 4.22438 0.02953 0.00000 -0.22375 -0.22375 4.00062 R6 2.08284 0.00103 0.00000 -0.00119 -0.00119 2.08165 R7 2.58245 0.01939 0.00000 0.06669 0.06706 2.64952 R8 2.80974 0.00265 0.00000 0.00366 0.00271 2.81245 R9 2.07570 0.00145 0.00000 0.00244 0.00244 2.07814 R10 2.60191 -0.00259 0.00000 0.02553 0.02552 2.62743 R11 2.10341 0.00021 0.00000 -0.00213 -0.00213 2.10128 R12 2.19859 -0.00650 0.00000 -0.01449 -0.01449 2.18410 R13 2.05738 0.00287 0.00000 0.00674 0.00674 2.06412 R14 2.61069 0.00642 0.00000 0.04425 0.04496 2.65565 R15 2.81544 0.00154 0.00000 -0.00366 -0.00345 2.81199 R16 2.06141 0.00175 0.00000 0.00471 0.00471 2.06612 R17 2.81644 0.00147 0.00000 -0.00526 -0.00506 2.81138 R18 2.07821 0.00018 0.00000 -0.00063 -0.00063 2.07758 R19 2.68754 -0.00393 0.00000 -0.03540 -0.03490 2.65264 R20 2.07955 0.00052 0.00000 -0.00055 -0.00055 2.07900 R21 2.30417 0.00054 0.00000 0.00186 0.00186 2.30603 R22 2.66452 0.00148 0.00000 0.00072 0.00015 2.66467 R23 2.30534 0.00075 0.00000 0.00220 0.00220 2.30754 R24 2.65658 0.00171 0.00000 -0.00167 -0.00224 2.65434 A1 1.93865 0.00823 0.00000 -0.00291 -0.00474 1.93390 A2 1.96551 -0.00618 0.00000 -0.00314 -0.00284 1.96267 A3 1.85027 0.00098 0.00000 0.00962 0.01033 1.86060 A4 1.93445 0.00549 0.00000 0.00547 0.00665 1.94110 A5 1.89799 -0.01010 0.00000 -0.00834 -0.00841 1.88958 A6 1.87267 0.00071 0.00000 -0.00081 -0.00104 1.87162 A7 1.67007 0.01258 0.00000 0.05808 0.05834 1.72841 A8 2.08870 -0.00019 0.00000 0.03321 0.03143 2.12013 A9 2.07105 -0.00842 0.00000 -0.03466 -0.03636 2.03469 A10 1.78523 -0.02210 0.00000 -0.00054 -0.00197 1.78327 A11 1.68867 0.01241 0.00000 0.01484 0.01582 1.70449 A12 2.01789 0.00702 0.00000 -0.03452 -0.03427 1.98362 A13 2.03563 -0.00154 0.00000 0.00735 0.00658 2.04221 A14 2.08473 0.00522 0.00000 -0.02406 -0.02905 2.05567 A15 2.13860 -0.00347 0.00000 -0.00813 -0.00899 2.12961 A16 2.04598 -0.00527 0.00000 -0.00111 -0.00451 2.04146 A17 1.77219 0.00462 0.00000 0.01097 0.01146 1.78365 A18 2.02288 0.00065 0.00000 0.00850 0.01015 2.03303 A19 1.72561 0.00151 0.00000 0.00025 0.00048 1.72609 A20 1.73897 0.00478 0.00000 0.01963 0.01931 1.75828 A21 1.46695 -0.00740 0.00000 0.10142 0.10213 1.56908 A22 1.87707 0.02755 0.00000 0.04391 0.04398 1.92105 A23 1.76985 -0.01391 0.00000 -0.02554 -0.02522 1.74463 A24 2.18603 0.00067 0.00000 -0.02905 -0.03552 2.15051 A25 2.14474 -0.00021 0.00000 -0.01534 -0.01793 2.12681 A26 1.87271 -0.00284 0.00000 -0.01046 -0.01082 1.86189 A27 2.22401 -0.00053 0.00000 -0.03283 -0.03556 2.18845 A28 1.87452 0.00183 0.00000 -0.00186 -0.00236 1.87216 A29 2.13282 -0.00116 0.00000 -0.00307 -0.00681 2.12600 A30 2.12468 0.00002 0.00000 -0.00774 -0.00691 2.11777 A31 2.07321 -0.00062 0.00000 -0.01849 -0.02037 2.05284 A32 2.07861 0.00084 0.00000 0.02642 0.02746 2.10606 A33 2.07975 0.00248 0.00000 0.00039 -0.00112 2.07862 A34 2.11765 -0.00158 0.00000 -0.01854 -0.01767 2.09998 A35 2.07735 -0.00030 0.00000 0.01756 0.01818 2.09554 A36 2.35693 -0.00084 0.00000 -0.00007 -0.00034 2.35660 A37 1.89770 0.00130 0.00000 0.00604 0.00657 1.90427 A38 2.02837 -0.00050 0.00000 -0.00593 -0.00619 2.02217 A39 2.35154 0.00108 0.00000 0.00005 -0.00022 2.35132 A40 1.89666 -0.00162 0.00000 0.00267 0.00318 1.89985 A41 2.03416 0.00059 0.00000 -0.00251 -0.00277 2.03139 A42 1.87708 0.00150 0.00000 0.00522 0.00493 1.88201 A43 4.06886 -0.00462 0.00000 0.00738 0.00564 4.07450 A44 2.56123 -0.01108 0.00000 -0.03786 -0.03787 2.52337 D1 -1.06827 -0.02472 0.00000 -0.02904 -0.02878 -1.09704 D2 -2.94677 -0.00637 0.00000 -0.07445 -0.07614 -3.02291 D3 0.69280 -0.00483 0.00000 0.01442 0.01347 0.70628 D4 1.11329 -0.01574 0.00000 -0.02646 -0.02582 1.08747 D5 -0.76521 0.00261 0.00000 -0.07187 -0.07318 -0.83839 D6 2.87436 0.00415 0.00000 0.01701 0.01643 2.89079 D7 -3.12715 -0.01758 0.00000 -0.02320 -0.02226 3.13378 D8 1.27753 0.00076 0.00000 -0.06861 -0.06962 1.20791 D9 -1.36608 0.00231 0.00000 0.02026 0.01999 -1.34609 D10 -0.19465 0.00015 0.00000 0.10269 0.10207 -0.09258 D11 -2.05135 -0.00247 0.00000 0.09626 0.09634 -1.95501 D12 -2.39357 -0.00208 0.00000 0.10487 0.10436 -2.28920 D13 2.03292 -0.00470 0.00000 0.09844 0.09864 2.13155 D14 1.83508 0.00000 0.00000 0.10773 0.10691 1.94198 D15 -0.02163 -0.00262 0.00000 0.10130 0.10118 0.07955 D16 -1.01580 -0.00227 0.00000 -0.11964 -0.12124 -1.13704 D17 1.16838 -0.00127 0.00000 -0.11428 -0.11274 1.05563 D18 3.13105 -0.00072 0.00000 -0.12139 -0.12091 3.01015 D19 1.11461 -0.00407 0.00000 -0.06621 -0.06810 1.04651 D20 -2.98440 -0.00307 0.00000 -0.06085 -0.05961 -3.04400 D21 -1.02172 -0.00251 0.00000 -0.06796 -0.06777 -1.08949 D22 -3.10695 0.00163 0.00000 -0.09811 -0.09984 3.07640 D23 -0.92277 0.00264 0.00000 -0.09275 -0.09135 -1.01411 D24 1.03991 0.00319 0.00000 -0.09987 -0.09951 0.94040 D25 -0.66349 0.00358 0.00000 -0.09039 -0.08975 -0.75324 D26 2.61869 -0.00143 0.00000 -0.08689 -0.08630 2.53239 D27 1.08674 0.02350 0.00000 -0.02202 -0.02230 1.06444 D28 -1.91427 0.01849 0.00000 -0.01853 -0.01885 -1.93312 D29 2.95639 0.00686 0.00000 -0.02403 -0.02567 2.93072 D30 -0.04462 0.00184 0.00000 -0.02053 -0.02222 -0.06684 D31 3.02939 -0.00255 0.00000 -0.06513 -0.06511 2.96428 D32 0.46816 0.00853 0.00000 -0.02727 -0.02724 0.44092 D33 -1.36993 0.00201 0.00000 -0.05249 -0.05290 -1.42283 D34 -0.34091 -0.00210 0.00000 -0.18140 -0.18115 -0.52206 D35 -2.90214 0.00897 0.00000 -0.14354 -0.14329 -3.04543 D36 1.54295 0.00246 0.00000 -0.16876 -0.16895 1.37400 D37 -2.83946 0.00194 0.00000 0.11569 0.11437 -2.72509 D38 0.42735 -0.00039 0.00000 0.11204 0.11085 0.53820 D39 0.05937 0.00278 0.00000 -0.00581 -0.00592 0.05346 D40 -2.95700 0.00045 0.00000 -0.00945 -0.00943 -2.96644 D41 -1.64119 -0.00842 0.00000 -0.12129 -0.11975 -1.76094 D42 1.83941 -0.00874 0.00000 -0.00289 -0.00293 1.83648 D43 0.02008 0.00268 0.00000 0.03012 0.02906 0.04914 D44 -2.78250 0.00236 0.00000 0.14852 0.14587 -2.63663 D45 2.75001 -0.00333 0.00000 -0.10677 -0.10500 2.64501 D46 -0.05257 -0.00365 0.00000 0.01163 0.01181 -0.04076 D47 1.18788 -0.01556 0.00000 -0.04108 -0.04118 1.14670 D48 -1.97605 -0.01815 0.00000 -0.03824 -0.03846 -2.01451 D49 -0.38742 0.00243 0.00000 -0.14394 -0.14396 -0.53137 D50 2.73184 -0.00016 0.00000 -0.14110 -0.14124 2.59060 D51 -3.12933 0.00799 0.00000 -0.00702 -0.00699 -3.13632 D52 -0.01008 0.00540 0.00000 -0.00418 -0.00427 -0.01435 D53 -2.99548 -0.00089 0.00000 -0.02129 -0.02154 -3.01702 D54 0.09910 0.00067 0.00000 -0.01547 -0.01566 0.08344 D55 0.46352 -0.00130 0.00000 0.09663 0.09705 0.56056 D56 -2.72509 0.00026 0.00000 0.10246 0.10293 -2.62216 D57 0.07226 0.00247 0.00000 0.02443 0.02364 0.09589 D58 3.07654 0.00725 0.00000 0.01811 0.01728 3.09383 D59 -2.94748 0.00026 0.00000 0.02327 0.02262 -2.92486 D60 0.05681 0.00504 0.00000 0.01695 0.01627 0.07308 D61 0.07210 -0.00486 0.00000 -0.00541 -0.00541 0.06669 D62 -3.08708 -0.00691 0.00000 -0.00313 -0.00323 -3.09031 D63 -0.10425 0.00274 0.00000 0.01215 0.01235 -0.09190 D64 3.00001 0.00401 0.00000 0.01683 0.01706 3.01707 Item Value Threshold Converged? Maximum Force 0.029527 0.000450 NO RMS Force 0.007482 0.000300 NO Maximum Displacement 0.477233 0.001800 NO RMS Displacement 0.106173 0.001200 NO Predicted change in Energy= 2.890047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.413035 0.957245 -0.556825 2 6 0 1.223707 1.501446 0.153636 3 6 0 1.433154 -1.210780 0.412868 4 6 0 2.460036 -0.563554 -0.448295 5 1 0 2.461798 1.288856 -1.624826 6 1 0 3.319298 1.376605 -0.035383 7 1 0 2.761600 -1.119011 -1.363148 8 1 0 3.386874 -0.732016 0.221336 9 6 0 -0.298903 0.595686 -1.005292 10 1 0 0.017310 1.178834 -1.873069 11 6 0 -0.189151 -0.803649 -0.936689 12 1 0 0.253918 -1.442467 -1.705455 13 1 0 1.354612 -2.306347 0.358930 14 1 0 0.956884 2.568571 0.094514 15 6 0 0.950579 -0.489743 1.499321 16 1 0 0.514191 -0.995193 2.372698 17 6 0 0.901189 0.908224 1.382396 18 1 0 0.484618 1.515312 2.199866 19 6 0 -1.492701 0.970425 -0.199888 20 6 0 -1.276952 -1.288736 -0.045240 21 8 0 -2.050858 2.018923 0.079818 22 8 0 -1.573565 -2.370051 0.438347 23 8 0 -2.085598 -0.199305 0.318315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488426 0.000000 3 C 2.569203 2.732625 0.000000 4 C 1.525391 2.480939 1.488284 0.000000 5 H 1.119361 2.177382 3.385039 2.194460 0.000000 6 H 1.126533 2.107799 3.233114 2.161722 1.808130 7 H 2.254439 3.395961 2.219780 1.111949 2.440529 8 H 2.099405 3.110021 2.020624 1.155774 2.889292 9 C 2.772445 2.117039 2.876546 3.043982 2.913036 10 H 2.742462 2.380547 3.597273 3.321567 2.459523 11 C 3.164872 2.915208 2.149170 2.704508 3.446686 12 H 3.426332 3.614323 2.435481 2.686986 3.513028 13 H 3.551042 3.815570 1.099703 2.216055 4.252839 14 H 2.267375 1.101564 3.822522 3.516293 2.618887 15 C 2.908657 2.418740 1.390378 2.465180 3.899679 16 H 3.999966 3.414800 2.175294 3.454074 4.999025 17 C 2.459402 1.402063 2.390219 2.819142 3.409364 18 H 3.410216 2.175661 3.394798 3.903423 4.311472 19 C 3.922034 2.790311 3.700507 4.247226 4.215438 20 C 4.349961 3.752062 2.749657 3.827979 4.808049 21 O 4.632366 3.316022 4.762378 5.224582 4.878819 22 O 5.287178 4.784797 3.222564 4.507716 5.824813 23 O 4.726645 3.724402 3.662463 4.624193 5.164227 6 7 8 9 10 6 H 0.000000 7 H 2.881334 0.000000 8 H 2.125266 1.746803 0.000000 9 C 3.826478 3.526319 4.105162 0.000000 10 H 3.784089 3.615417 4.403617 1.092286 0.000000 11 C 4.227892 2.998042 3.759535 1.405307 2.202197 12 H 4.486965 2.551523 3.746021 2.224838 2.637289 13 H 4.192804 2.520899 2.574400 3.607909 4.349331 14 H 2.649275 4.356609 4.100586 2.584347 2.585644 15 C 3.383696 3.445214 2.761788 3.002073 3.876616 16 H 4.392369 4.361505 3.598600 3.821366 4.795813 17 C 2.841958 3.887006 3.196416 2.690530 3.384158 18 H 3.612615 4.981904 4.169910 3.425296 4.113441 19 C 4.831913 4.880369 5.185170 1.488039 2.263428 20 C 5.313159 4.251540 4.704495 2.330092 3.332414 21 O 5.409660 5.923558 6.095623 2.504479 2.965947 22 O 6.180773 4.858410 5.228404 3.536163 4.524170 23 O 5.641054 5.212342 5.499194 2.361403 3.335214 11 12 13 14 15 11 C 0.000000 12 H 1.093343 0.000000 13 H 2.513948 2.493893 0.000000 14 H 3.707916 4.452243 4.898258 0.000000 15 C 2.707705 3.415202 2.182610 3.365531 0.000000 16 H 3.388720 4.110855 2.545721 4.252823 1.099410 17 C 3.081802 3.934403 3.403901 2.102021 1.403717 18 H 3.958475 4.904407 4.330244 2.401019 2.174426 19 C 2.321520 3.337583 4.376838 2.939594 3.314969 20 C 1.487718 2.263518 2.850266 4.459638 2.825943 21 O 3.530744 4.525529 5.512086 3.057587 4.161372 22 O 2.502188 2.965804 2.929947 5.559800 3.321525 23 O 2.353036 3.333832 4.034393 4.119213 3.270703 16 17 18 19 20 16 H 0.000000 17 C 2.180243 0.000000 18 H 2.516620 1.100157 0.000000 19 C 3.809130 2.870227 3.156821 0.000000 20 C 3.023374 3.407210 4.000790 2.274703 0.000000 21 O 4.574022 3.412469 3.343183 1.220296 3.399291 22 O 3.160804 4.214585 4.736572 3.401861 1.221096 23 O 3.407761 3.358539 3.617479 1.410081 1.404614 21 22 23 21 O 0.000000 22 O 4.429384 0.000000 23 O 2.231283 2.233545 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 2.458209 0.717981 -0.486850 2 6 0 1.312711 1.343098 0.229025 3 6 0 1.202527 -1.386752 0.283973 4 6 0 2.327872 -0.801811 -0.494766 5 1 0 2.584326 1.119159 -1.524212 6 1 0 3.386113 0.989767 0.091254 7 1 0 2.598365 -1.319901 -1.440728 8 1 0 3.203810 -1.125534 0.186225 9 6 0 -0.258543 0.707945 -1.039672 10 1 0 0.154205 1.312494 -1.850381 11 6 0 -0.311273 -0.695898 -1.076197 12 1 0 0.084756 -1.323726 -1.878938 13 1 0 1.001990 -2.458834 0.143366 14 1 0 1.171369 2.435442 0.244832 15 6 0 0.764728 -0.696210 1.408533 16 1 0 0.241296 -1.210244 2.227368 17 6 0 0.879041 0.702809 1.398530 18 1 0 0.503887 1.292554 2.248121 19 6 0 -1.431304 1.158759 -0.242391 20 6 0 -1.479795 -1.115383 -0.256507 21 8 0 -1.876692 2.241646 0.101278 22 8 0 -1.915345 -2.187453 0.133414 23 8 0 -2.172357 0.031006 0.166685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2645172 0.8748261 0.6594348 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 469.7944146504 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 0.024401 0.007452 0.017220 Ang= 3.53 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) = -0.382834279515E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-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 -0.012068728 -0.005623546 -0.009015604 2 6 -0.003591410 -0.001758011 0.008603068 3 6 -0.011860991 0.002970778 -0.026188358 4 6 0.039528625 -0.004345321 0.030999209 5 1 -0.002295060 -0.000375937 0.000223785 6 1 0.000886942 0.001217354 -0.002449187 7 1 -0.014124511 0.003835158 -0.007812317 8 1 0.000018632 -0.001593345 -0.006558372 9 6 0.006086275 0.013782784 -0.000821487 10 1 -0.000937990 0.003796573 -0.000501949 11 6 0.008136013 -0.012395827 0.007933143 12 1 -0.000439733 -0.000557756 0.001231181 13 1 0.000948199 -0.001102348 0.002184475 14 1 0.002586127 0.001268207 -0.011322709 15 6 0.000734823 0.018643654 0.007465684 16 1 0.000274789 0.000013178 0.000296204 17 6 -0.005568465 -0.019082442 0.008919513 18 1 -0.003021885 -0.000561245 -0.000660167 19 6 -0.004885721 0.002380111 -0.002096258 20 6 0.001016885 -0.003435532 -0.002425289 21 8 0.000092556 0.000944381 -0.000032435 22 8 -0.001853575 -0.001170792 -0.001637340 23 8 0.000338203 0.003149926 0.003665208 ------------------------------------------------------------------- Cartesian Forces: Max 0.039528625 RMS 0.009093162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013668133 RMS 0.003816559 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12835 0.00241 0.00510 0.00776 0.01028 Eigenvalues --- 0.01114 0.01334 0.01531 0.01829 0.02064 Eigenvalues --- 0.02080 0.02327 0.02648 0.02894 0.03240 Eigenvalues --- 0.03471 0.03528 0.04010 0.04233 0.04479 Eigenvalues --- 0.05154 0.05550 0.05857 0.07760 0.08325 Eigenvalues --- 0.08677 0.09068 0.09863 0.10057 0.10658 Eigenvalues --- 0.11708 0.12610 0.12977 0.13514 0.15372 Eigenvalues --- 0.16651 0.18926 0.19907 0.20767 0.26051 Eigenvalues --- 0.28224 0.29558 0.30217 0.31317 0.31592 Eigenvalues --- 0.32120 0.32236 0.32531 0.34928 0.35673 Eigenvalues --- 0.36230 0.37072 0.38915 0.40595 0.41509 Eigenvalues --- 0.42658 0.45101 0.49550 0.53338 0.67281 Eigenvalues --- 0.78894 1.19040 1.20294 Eigenvectors required to have negative eigenvalues: R5 D35 D27 A22 D36 1 0.52792 0.19126 0.19038 0.18310 0.17932 D34 D1 A10 D28 D49 1 0.17260 -0.16538 -0.15735 0.15393 0.15297 RFO step: Lambda0=1.103199579D-03 Lambda=-2.06401530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.06572692 RMS(Int)= 0.00253075 Iteration 2 RMS(Cart)= 0.00324343 RMS(Int)= 0.00055749 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00055744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81272 0.00184 0.00000 0.01153 0.01133 2.82405 R2 2.88257 -0.00446 0.00000 -0.00014 -0.00046 2.88212 R3 2.11529 -0.00042 0.00000 0.00112 0.00112 2.11640 R4 2.12884 0.00003 0.00000 -0.00010 -0.00010 2.12874 R5 4.00062 -0.01112 0.00000 -0.10250 -0.10250 3.89813 R6 2.08165 0.00121 0.00000 0.00227 0.00227 2.08392 R7 2.64952 0.00872 0.00000 0.01153 0.01130 2.66082 R8 2.81245 -0.00104 0.00000 -0.01391 -0.01393 2.79852 R9 2.07814 0.00092 0.00000 0.00561 0.00561 2.08375 R10 2.62743 0.01189 0.00000 0.00742 0.00791 2.63534 R11 2.10128 0.00068 0.00000 0.01031 0.01031 2.11159 R12 2.18410 -0.00355 0.00000 -0.03513 -0.03513 2.14896 R13 2.06412 0.00215 0.00000 0.00618 0.00618 2.07030 R14 2.65565 0.01367 0.00000 0.01302 0.01311 2.66876 R15 2.81199 0.00244 0.00000 0.00155 0.00157 2.81356 R16 2.06612 -0.00072 0.00000 -0.00032 -0.00032 2.06580 R17 2.81138 0.00061 0.00000 -0.00222 -0.00219 2.80919 R18 2.07758 0.00012 0.00000 0.00099 0.00099 2.07858 R19 2.65264 -0.01340 0.00000 -0.01122 -0.01091 2.64173 R20 2.07900 0.00034 0.00000 -0.00031 -0.00031 2.07869 R21 2.30603 0.00076 0.00000 0.00062 0.00062 2.30664 R22 2.66467 0.00095 0.00000 -0.00229 -0.00238 2.66229 R23 2.30754 0.00084 0.00000 0.00017 0.00017 2.30770 R24 2.65434 0.00506 0.00000 0.01111 0.01104 2.66538 A1 1.93390 0.00325 0.00000 0.03784 0.03753 1.97144 A2 1.96267 -0.00173 0.00000 -0.02853 -0.02880 1.93386 A3 1.86060 -0.00043 0.00000 0.00722 0.00763 1.86823 A4 1.94110 -0.00203 0.00000 -0.00119 -0.00028 1.94082 A5 1.88958 0.00084 0.00000 -0.01470 -0.01551 1.87407 A6 1.87162 0.00016 0.00000 -0.00151 -0.00161 1.87001 A7 1.72841 -0.00422 0.00000 -0.01716 -0.01803 1.71038 A8 2.12013 -0.00544 0.00000 -0.05432 -0.05674 2.06339 A9 2.03469 0.00339 0.00000 0.00439 0.00462 2.03931 A10 1.78327 0.00131 0.00000 -0.05650 -0.05917 1.72409 A11 1.70449 -0.00090 0.00000 0.03940 0.03909 1.74358 A12 1.98362 0.00442 0.00000 0.07260 0.07409 2.05771 A13 2.04221 -0.00215 0.00000 -0.00390 -0.00399 2.03822 A14 2.05567 0.00410 0.00000 0.02557 0.02532 2.08099 A15 2.12961 -0.00214 0.00000 -0.02676 -0.02656 2.10305 A16 2.04146 -0.00680 0.00000 -0.04928 -0.04944 1.99202 A17 1.78365 0.00437 0.00000 0.05549 0.05675 1.84040 A18 2.03303 -0.00083 0.00000 -0.04793 -0.04757 1.98546 A19 1.72609 0.00595 0.00000 0.07428 0.07514 1.80123 A20 1.75828 0.00228 0.00000 0.05023 0.05175 1.81003 A21 1.56908 0.00020 0.00000 -0.00535 -0.00519 1.56389 A22 1.92105 -0.00619 0.00000 0.00562 0.00545 1.92649 A23 1.74463 0.00445 0.00000 0.01796 0.01789 1.76252 A24 2.15051 0.00325 0.00000 0.00252 0.00244 2.15295 A25 2.12681 -0.00235 0.00000 -0.02115 -0.02114 2.10567 A26 1.86189 -0.00014 0.00000 0.00776 0.00766 1.86955 A27 2.18845 0.00143 0.00000 -0.00125 -0.00164 2.18681 A28 1.87216 -0.00191 0.00000 -0.00602 -0.00615 1.86601 A29 2.12600 -0.00069 0.00000 -0.01052 -0.01085 2.11516 A30 2.11777 -0.00029 0.00000 -0.00938 -0.00949 2.10827 A31 2.05284 0.00065 0.00000 0.00448 0.00445 2.05728 A32 2.10606 -0.00068 0.00000 0.00207 0.00186 2.10792 A33 2.07862 -0.00481 0.00000 -0.01648 -0.01725 2.06138 A34 2.09998 0.00276 0.00000 0.00480 0.00518 2.10516 A35 2.09554 0.00191 0.00000 0.01207 0.01238 2.10792 A36 2.35660 -0.00034 0.00000 -0.00297 -0.00294 2.35366 A37 1.90427 -0.00060 0.00000 -0.00601 -0.00606 1.89821 A38 2.02217 0.00095 0.00000 0.00895 0.00898 2.03115 A39 2.35132 0.00013 0.00000 0.00460 0.00454 2.35585 A40 1.89985 0.00022 0.00000 0.00116 0.00105 1.90090 A41 2.03139 -0.00034 0.00000 -0.00500 -0.00506 2.02633 A42 1.88201 0.00259 0.00000 0.00634 0.00612 1.88813 A43 4.07450 -0.00762 0.00000 -0.09721 -0.09701 3.97748 A44 2.52337 -0.01210 0.00000 -0.17763 -0.17680 2.34657 D1 -1.09704 0.00137 0.00000 -0.07053 -0.07028 -1.16733 D2 -3.02291 0.00491 0.00000 0.03315 0.03168 -2.99123 D3 0.70628 -0.00104 0.00000 -0.03332 -0.03389 0.67239 D4 1.08747 -0.00010 0.00000 -0.06441 -0.06400 1.02347 D5 -0.83839 0.00344 0.00000 0.03928 0.03796 -0.80043 D6 2.89079 -0.00251 0.00000 -0.02720 -0.02760 2.86319 D7 3.13378 -0.00113 0.00000 -0.07742 -0.07693 3.05684 D8 1.20791 0.00241 0.00000 0.02627 0.02503 1.23294 D9 -1.34609 -0.00354 0.00000 -0.04021 -0.04054 -1.38663 D10 -0.09258 0.00397 0.00000 0.03843 0.03786 -0.05471 D11 -1.95501 -0.00310 0.00000 -0.06396 -0.06405 -2.01906 D12 -2.28920 0.00531 0.00000 0.04813 0.04745 -2.24175 D13 2.13155 -0.00177 0.00000 -0.05426 -0.05447 2.07708 D14 1.94198 0.00576 0.00000 0.05963 0.05890 2.00088 D15 0.07955 -0.00131 0.00000 -0.04276 -0.04302 0.03653 D16 -1.13704 0.00284 0.00000 0.03127 0.03077 -1.10627 D17 1.05563 0.00488 0.00000 0.03309 0.03253 1.08816 D18 3.01015 0.00471 0.00000 0.05200 0.05156 3.06170 D19 1.04651 -0.00417 0.00000 -0.05338 -0.05267 0.99383 D20 -3.04400 -0.00213 0.00000 -0.05155 -0.05092 -3.09492 D21 -1.08949 -0.00230 0.00000 -0.03264 -0.03189 -1.12138 D22 3.07640 0.00055 0.00000 0.02079 0.02061 3.09700 D23 -1.01411 0.00260 0.00000 0.02262 0.02236 -0.99175 D24 0.94040 0.00242 0.00000 0.04153 0.04139 0.98179 D25 -0.75324 0.00238 0.00000 0.04376 0.04372 -0.70952 D26 2.53239 0.00331 0.00000 0.03965 0.04016 2.57255 D27 1.06444 -0.00207 0.00000 0.04687 0.04603 1.11047 D28 -1.93312 -0.00114 0.00000 0.04276 0.04247 -1.89065 D29 2.93072 0.00017 0.00000 0.02281 0.02165 2.95237 D30 -0.06684 0.00110 0.00000 0.01871 0.01809 -0.04875 D31 2.96428 -0.00358 0.00000 -0.02436 -0.02364 2.94064 D32 0.44092 0.00852 0.00000 0.15326 0.15315 0.59407 D33 -1.42283 0.00276 0.00000 0.06785 0.06795 -1.35488 D34 -0.52206 -0.00457 0.00000 -0.04509 -0.04462 -0.56669 D35 -3.04543 0.00753 0.00000 0.13254 0.13217 -2.91326 D36 1.37400 0.00177 0.00000 0.04713 0.04698 1.42098 D37 -2.72509 0.00147 0.00000 0.02070 0.02110 -2.70399 D38 0.53820 0.00454 0.00000 0.04686 0.04755 0.58575 D39 0.05346 0.00052 0.00000 0.00438 0.00456 0.05802 D40 -2.96644 0.00359 0.00000 0.03053 0.03101 -2.93542 D41 -1.76094 0.00161 0.00000 -0.00857 -0.00856 -1.76950 D42 1.83648 0.00451 0.00000 0.03375 0.03377 1.87025 D43 0.04914 -0.00112 0.00000 -0.00993 -0.00989 0.03925 D44 -2.63663 0.00179 0.00000 0.03239 0.03244 -2.60418 D45 2.64501 -0.00077 0.00000 -0.03531 -0.03536 2.60965 D46 -0.04076 0.00214 0.00000 0.00701 0.00698 -0.03379 D47 1.14670 0.00264 0.00000 -0.00101 -0.00111 1.14559 D48 -2.01451 0.00368 0.00000 -0.00268 -0.00280 -2.01730 D49 -0.53137 0.00011 0.00000 -0.00099 -0.00087 -0.53224 D50 2.59060 0.00116 0.00000 -0.00267 -0.00255 2.58806 D51 -3.13632 -0.00237 0.00000 0.01508 0.01508 -3.12124 D52 -0.01435 -0.00132 0.00000 0.01340 0.01340 -0.00095 D53 -3.01702 -0.00260 0.00000 -0.05009 -0.04998 -3.06700 D54 0.08344 -0.00242 0.00000 -0.02568 -0.02554 0.05790 D55 0.56056 -0.00052 0.00000 -0.01251 -0.01262 0.54795 D56 -2.62216 -0.00033 0.00000 0.01190 0.01183 -2.61034 D57 0.09589 -0.00195 0.00000 -0.02807 -0.02798 0.06791 D58 3.09383 -0.00281 0.00000 -0.02458 -0.02503 3.06880 D59 -2.92486 0.00107 0.00000 -0.00126 -0.00071 -2.92556 D60 0.07308 0.00021 0.00000 0.00223 0.00224 0.07532 D61 0.06669 -0.00011 0.00000 -0.02934 -0.02929 0.03740 D62 -3.09031 0.00070 0.00000 -0.03077 -0.03074 -3.12104 D63 -0.09190 0.00128 0.00000 0.03317 0.03328 -0.05862 D64 3.01707 0.00144 0.00000 0.05276 0.05276 3.06983 Item Value Threshold Converged? Maximum Force 0.013668 0.000450 NO RMS Force 0.003817 0.000300 NO Maximum Displacement 0.242942 0.001800 NO RMS Displacement 0.065081 0.001200 NO Predicted change in Energy=-1.114540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379116 0.940429 -0.546688 2 6 0 1.190426 1.474338 0.184921 3 6 0 1.512285 -1.207752 0.453372 4 6 0 2.524458 -0.572600 -0.421384 5 1 0 2.360888 1.258013 -1.620512 6 1 0 3.291636 1.406001 -0.078173 7 1 0 2.685629 -1.110383 -1.387512 8 1 0 3.497005 -0.737638 0.144388 9 6 0 -0.275842 0.605665 -0.977236 10 1 0 0.069921 1.190151 -1.836927 11 6 0 -0.187488 -0.802180 -0.909339 12 1 0 0.257323 -1.444724 -1.673740 13 1 0 1.450223 -2.308273 0.423624 14 1 0 0.918427 2.532599 0.035967 15 6 0 1.019470 -0.500501 1.549609 16 1 0 0.611556 -1.029148 2.423679 17 6 0 0.892947 0.886500 1.429325 18 1 0 0.446274 1.483181 2.238299 19 6 0 -1.501679 1.004250 -0.232124 20 6 0 -1.331875 -1.267998 -0.082747 21 8 0 -2.057203 2.064489 0.007055 22 8 0 -1.702125 -2.349116 0.347822 23 8 0 -2.126297 -0.156029 0.266257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494421 0.000000 3 C 2.523133 2.714640 0.000000 4 C 1.525150 2.517380 1.480915 0.000000 5 H 1.119952 2.162491 3.331835 2.194495 0.000000 6 H 1.126480 2.118720 3.206297 2.149702 1.807486 7 H 2.237580 3.374753 2.185193 1.117403 2.401884 8 H 2.131471 3.196058 2.062909 1.137182 2.896249 9 C 2.710396 2.062800 2.921048 3.088521 2.791364 10 H 2.656965 2.328983 3.616051 3.337036 2.302167 11 C 3.123405 2.877253 2.216010 2.765042 3.353265 12 H 3.385440 3.584163 2.481066 2.732928 3.425290 13 H 3.515453 3.799029 1.102671 2.209203 4.210250 14 H 2.237879 1.102763 3.810134 3.525729 2.539524 15 C 2.884333 2.406573 1.394563 2.480928 3.865417 16 H 3.978263 3.408016 2.173780 3.458614 4.964550 17 C 2.473102 1.408044 2.392061 2.866343 3.405052 18 H 3.433163 2.184080 3.400510 3.952088 4.313569 19 C 3.894046 2.764477 3.800900 4.328054 4.112352 20 C 4.343253 3.735512 2.894874 3.933135 4.730957 21 O 4.609888 3.305603 4.862922 5.303717 4.776914 22 O 5.317686 4.797102 3.412665 4.648837 5.778736 23 O 4.707637 3.696669 3.792152 4.719736 5.068949 6 7 8 9 10 6 H 0.000000 7 H 2.900656 0.000000 8 H 2.164925 1.773129 0.000000 9 C 3.765071 3.447239 4.158952 0.000000 10 H 3.676855 3.512316 4.403054 1.095557 0.000000 11 C 4.203713 2.928897 3.832753 1.412247 2.212704 12 H 4.458646 2.467869 3.781679 2.230129 2.646567 13 H 4.175936 2.498275 2.595031 3.665071 4.387972 14 H 2.629519 4.291924 4.165966 2.483130 2.455578 15 C 3.383366 3.431431 2.858157 3.047358 3.902381 16 H 4.401369 4.339764 3.688626 3.876379 4.834400 17 C 2.880302 3.890478 3.327162 2.690070 3.382008 18 H 3.669889 4.988766 4.315491 3.410448 4.103045 19 C 4.812585 4.831163 5.306861 1.488871 2.253858 20 C 5.341081 4.227007 4.863224 2.329362 3.329366 21 O 5.389894 5.875294 6.222540 2.504045 2.947777 22 O 6.262589 4.878342 5.446944 3.538473 4.521027 23 O 5.649122 5.176908 5.654613 2.355979 3.325501 11 12 13 14 15 11 C 0.000000 12 H 1.093174 0.000000 13 H 2.593685 2.562745 0.000000 14 H 3.638324 4.379412 4.885399 0.000000 15 C 2.755755 3.444184 2.172885 3.391316 0.000000 16 H 3.434966 4.133645 2.517884 4.298998 1.099936 17 C 3.080313 3.932891 3.395374 2.156789 1.397944 18 H 3.941085 4.890028 4.321583 2.484849 2.176659 19 C 2.334289 3.342128 4.485146 2.874828 3.434391 20 C 1.486561 2.255669 3.013080 4.418426 2.963521 21 O 3.543078 4.527326 5.621087 3.012365 4.292385 22 O 2.503515 2.957037 3.153523 5.549386 3.502677 23 O 2.357651 3.332562 4.177130 4.068427 3.414895 16 17 18 19 20 16 H 0.000000 17 C 2.176609 0.000000 18 H 2.524576 1.099993 0.000000 19 C 3.956483 2.916935 3.182277 0.000000 20 C 3.180588 3.446455 4.014729 2.283475 0.000000 21 O 4.746887 3.480503 3.403494 1.220623 3.411691 22 O 3.377072 4.286403 4.782888 3.409044 1.221184 23 O 3.593417 3.399328 3.632366 1.408822 1.410456 21 22 23 21 O 0.000000 22 O 4.440958 0.000000 23 O 2.236662 2.235220 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 2.388500 0.784625 -0.536747 2 6 0 1.241777 1.352721 0.234996 3 6 0 1.344564 -1.359465 0.287433 4 6 0 2.410554 -0.740361 -0.533229 5 1 0 2.403220 1.187492 -1.581627 6 1 0 3.332379 1.135896 -0.032109 7 1 0 2.534405 -1.210435 -1.539351 8 1 0 3.362772 -1.028241 0.017762 9 6 0 -0.281820 0.701227 -0.993561 10 1 0 0.115758 1.322696 -1.803470 11 6 0 -0.307698 -0.710057 -1.038839 12 1 0 0.089050 -1.323287 -1.852208 13 1 0 1.194197 -2.445444 0.169443 14 1 0 1.056985 2.438028 0.171369 15 6 0 0.902934 -0.704600 1.436747 16 1 0 0.447812 -1.266715 2.265451 17 6 0 0.889444 0.693252 1.428123 18 1 0 0.486842 1.257503 2.282240 19 6 0 -1.476567 1.136803 -0.219228 20 6 0 -1.491493 -1.146379 -0.252635 21 8 0 -1.946431 2.215972 0.104101 22 8 0 -1.950597 -2.224961 0.089672 23 8 0 -2.196047 -0.005273 0.184245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584976 0.8497642 0.6456399 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 467.7920649044 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.003863 -0.007228 -0.012882 Ang= -1.75 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) = -0.475106696338E-01 A.U. after 15 cycles NFock= 14 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 -0.003153491 -0.001478425 -0.004361798 2 6 -0.003076514 -0.006323503 0.001603499 3 6 -0.016579760 -0.004220693 -0.014155483 4 6 0.017969686 0.001736335 0.011989369 5 1 -0.000789691 -0.001132906 -0.000263776 6 1 0.000071853 0.002177629 -0.001740517 7 1 -0.008291776 0.004037507 -0.002919136 8 1 0.001732578 -0.001354564 -0.002781922 9 6 0.009675526 0.011208784 0.000008218 10 1 -0.002320145 0.001356060 -0.001661850 11 6 0.008911877 -0.007643303 0.009815983 12 1 0.000720222 -0.000213149 0.002435186 13 1 -0.000016906 0.000599366 0.000525047 14 1 0.001979474 0.000184700 -0.002671320 15 6 -0.002009648 0.012652214 0.002107569 16 1 0.000558517 0.000355918 0.000436967 17 6 -0.001661662 -0.010253441 0.002826787 18 1 -0.001953846 -0.000654561 -0.000863090 19 6 -0.003970584 -0.002101482 -0.001061148 20 6 0.001778107 -0.000585258 -0.000783448 21 8 0.000428600 -0.000558731 0.000239441 22 8 -0.000646297 0.000769616 -0.001325568 23 8 0.000643880 0.001441885 0.002600990 ------------------------------------------------------------------- Cartesian Forces: Max 0.017969686 RMS 0.005345393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018151548 RMS 0.004671203 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 --- -0.12822 -0.00048 0.00383 0.00776 0.00873 Eigenvalues --- 0.01034 0.01359 0.01728 0.01875 0.01957 Eigenvalues --- 0.02134 0.02554 0.02665 0.02924 0.03335 Eigenvalues --- 0.03531 0.04006 0.04101 0.04396 0.04523 Eigenvalues --- 0.05256 0.05569 0.05862 0.07791 0.08375 Eigenvalues --- 0.08685 0.09133 0.09923 0.10099 0.10553 Eigenvalues --- 0.11765 0.12461 0.13025 0.13602 0.16354 Eigenvalues --- 0.16703 0.19188 0.20035 0.20789 0.26077 Eigenvalues --- 0.28277 0.29570 0.30239 0.31318 0.31593 Eigenvalues --- 0.32122 0.32231 0.32525 0.34979 0.35653 Eigenvalues --- 0.36233 0.37064 0.38918 0.40641 0.41478 Eigenvalues --- 0.42740 0.45073 0.49549 0.53360 0.67293 Eigenvalues --- 0.78855 1.19041 1.20299 Eigenvectors required to have negative eigenvalues: R5 D34 A22 D44 D38 1 0.60448 0.19998 0.17693 -0.16441 -0.15630 D49 D27 D12 D14 A21 1 0.15217 0.15104 -0.14934 -0.14532 -0.14364 RFO step: Lambda0=9.377811914D-03 Lambda=-1.69181056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.07514782 RMS(Int)= 0.00315891 Iteration 2 RMS(Cart)= 0.00401352 RMS(Int)= 0.00091430 Iteration 3 RMS(Cart)= 0.00001564 RMS(Int)= 0.00091422 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82405 -0.00181 0.00000 -0.00617 -0.00613 2.81792 R2 2.88212 -0.00403 0.00000 -0.00269 -0.00272 2.87940 R3 2.11640 -0.00006 0.00000 0.00295 0.00295 2.11936 R4 2.12874 0.00023 0.00000 -0.00047 -0.00047 2.12827 R5 3.89813 -0.01815 0.00000 0.17423 0.17423 4.07236 R6 2.08392 0.00005 0.00000 0.00245 0.00245 2.08637 R7 2.66082 0.00064 0.00000 -0.02438 -0.02455 2.63626 R8 2.79852 0.00470 0.00000 0.01663 0.01658 2.81510 R9 2.08375 -0.00061 0.00000 -0.00126 -0.00126 2.08249 R10 2.63534 0.00520 0.00000 -0.01282 -0.01262 2.62272 R11 2.11159 -0.00062 0.00000 0.00372 0.00372 2.11530 R12 2.14896 0.00029 0.00000 -0.01856 -0.01856 2.13040 R13 2.07030 0.00130 0.00000 -0.00143 -0.00143 2.06887 R14 2.66876 0.00758 0.00000 -0.00740 -0.00632 2.66244 R15 2.81356 0.00113 0.00000 0.01431 0.01527 2.82882 R16 2.06580 -0.00128 0.00000 -0.00199 -0.00199 2.06381 R17 2.80919 -0.00104 0.00000 -0.00021 -0.00052 2.80867 R18 2.07858 -0.00003 0.00000 0.00115 0.00115 2.07973 R19 2.64173 -0.01068 0.00000 0.00641 0.00645 2.64818 R20 2.07869 -0.00020 0.00000 0.00026 0.00026 2.07895 R21 2.30664 -0.00063 0.00000 -0.00108 -0.00108 2.30556 R22 2.66229 -0.00045 0.00000 -0.00079 -0.00128 2.66101 R23 2.30770 -0.00095 0.00000 -0.00107 -0.00107 2.30663 R24 2.66538 0.00193 0.00000 -0.00797 -0.00925 2.65613 A1 1.97144 -0.00460 0.00000 0.00789 0.00763 1.97906 A2 1.93386 0.00278 0.00000 -0.00696 -0.00729 1.92657 A3 1.86823 -0.00033 0.00000 0.00610 0.00633 1.87456 A4 1.94082 -0.00294 0.00000 -0.01505 -0.01455 1.92627 A5 1.87407 0.00652 0.00000 0.01612 0.01562 1.88969 A6 1.87001 -0.00099 0.00000 -0.00718 -0.00712 1.86289 A7 1.71038 -0.00971 0.00000 -0.05132 -0.05048 1.65990 A8 2.06339 -0.00432 0.00000 -0.02200 -0.02340 2.04000 A9 2.03931 0.00848 0.00000 0.04327 0.04083 2.08013 A10 1.72409 0.01168 0.00000 0.00967 0.00911 1.73320 A11 1.74358 -0.00783 0.00000 -0.04629 -0.04503 1.69855 A12 2.05771 -0.00122 0.00000 0.02376 0.02324 2.08096 A13 2.03822 -0.00041 0.00000 -0.00091 -0.00074 2.03748 A14 2.08099 0.00050 0.00000 0.01198 0.01121 2.09219 A15 2.10305 -0.00019 0.00000 -0.00283 -0.00261 2.10044 A16 1.99202 -0.00115 0.00000 0.00001 -0.00090 1.99112 A17 1.84040 0.00268 0.00000 0.04297 0.04229 1.88269 A18 1.98546 -0.00147 0.00000 -0.04826 -0.04757 1.93790 A19 1.80123 0.00398 0.00000 0.04729 0.04615 1.84738 A20 1.81003 0.00122 0.00000 0.04514 0.04629 1.85632 A21 1.56389 0.00589 0.00000 0.05617 0.05751 1.62140 A22 1.92649 -0.01706 0.00000 -0.05064 -0.05345 1.87304 A23 1.76252 0.00759 0.00000 -0.08000 -0.08299 1.67953 A24 2.15295 0.00303 0.00000 0.05483 0.05513 2.20808 A25 2.10567 -0.00138 0.00000 0.00378 0.00382 2.10949 A26 1.86955 0.00027 0.00000 -0.01995 -0.02273 1.84681 A27 2.18681 0.00162 0.00000 0.01723 0.01587 2.20268 A28 1.86601 -0.00210 0.00000 0.01622 0.01769 1.88371 A29 2.11516 -0.00031 0.00000 -0.00581 -0.00753 2.10762 A30 2.10827 0.00014 0.00000 -0.00229 -0.00206 2.10621 A31 2.05728 -0.00056 0.00000 0.00936 0.00892 2.06620 A32 2.10792 -0.00017 0.00000 -0.00765 -0.00746 2.10046 A33 2.06138 -0.00361 0.00000 0.00504 0.00420 2.06557 A34 2.10516 0.00251 0.00000 0.00659 0.00700 2.11216 A35 2.10792 0.00060 0.00000 -0.01242 -0.01204 2.09588 A36 2.35366 0.00027 0.00000 -0.00725 -0.00806 2.34559 A37 1.89821 -0.00039 0.00000 0.01185 0.01344 1.91165 A38 2.03115 0.00016 0.00000 -0.00442 -0.00524 2.02591 A39 2.35585 -0.00040 0.00000 -0.00175 -0.00162 2.35423 A40 1.90090 0.00142 0.00000 -0.00154 -0.00190 1.89900 A41 2.02633 -0.00103 0.00000 0.00350 0.00363 2.02996 A42 1.88813 0.00085 0.00000 -0.00424 -0.00499 1.88315 A43 3.97748 -0.00262 0.00000 -0.04825 -0.04847 3.92902 A44 2.34657 -0.00808 0.00000 -0.13822 -0.13797 2.20860 D1 -1.16733 0.01225 0.00000 -0.01593 -0.01557 -1.18290 D2 -2.99123 0.00555 0.00000 0.00932 0.00823 -2.98300 D3 0.67239 0.00014 0.00000 -0.08604 -0.08680 0.58559 D4 1.02347 0.00699 0.00000 -0.03540 -0.03481 0.98866 D5 -0.80043 0.00029 0.00000 -0.01015 -0.01100 -0.81144 D6 2.86319 -0.00512 0.00000 -0.10551 -0.10603 2.75716 D7 3.05684 0.00710 0.00000 -0.04415 -0.04355 3.01329 D8 1.23294 0.00040 0.00000 -0.01891 -0.01975 1.21319 D9 -1.38663 -0.00502 0.00000 -0.11426 -0.11478 -1.50140 D10 -0.05471 0.00369 0.00000 0.03293 0.03244 -0.02228 D11 -2.01906 -0.00213 0.00000 -0.04952 -0.05018 -2.06925 D12 -2.24175 0.00589 0.00000 0.04805 0.04775 -2.19400 D13 2.07708 0.00007 0.00000 -0.03440 -0.03487 2.04222 D14 2.00088 0.00482 0.00000 0.05536 0.05517 2.05605 D15 0.03653 -0.00100 0.00000 -0.02709 -0.02745 0.00909 D16 -1.10627 0.00248 0.00000 -0.03334 -0.03290 -1.13917 D17 1.08816 0.00406 0.00000 0.03918 0.03778 1.12594 D18 3.06170 0.00175 0.00000 -0.04097 -0.03797 3.02373 D19 0.99383 -0.00160 0.00000 -0.06724 -0.06762 0.92621 D20 -3.09492 -0.00003 0.00000 0.00527 0.00306 -3.09186 D21 -1.12138 -0.00233 0.00000 -0.07487 -0.07270 -1.19407 D22 3.09700 -0.00167 0.00000 -0.05243 -0.05321 3.04379 D23 -0.99175 -0.00010 0.00000 0.02009 0.01747 -0.97428 D24 0.98179 -0.00241 0.00000 -0.06006 -0.05828 0.92351 D25 -0.70952 -0.00039 0.00000 0.09264 0.09339 -0.61613 D26 2.57255 0.00352 0.00000 0.09994 0.10106 2.67361 D27 1.11047 -0.01350 0.00000 0.02012 0.01959 1.13006 D28 -1.89065 -0.00959 0.00000 0.02741 0.02726 -1.86338 D29 2.95237 -0.00483 0.00000 0.01164 0.01016 2.96253 D30 -0.04875 -0.00092 0.00000 0.01894 0.01783 -0.03092 D31 2.94064 -0.00339 0.00000 0.00460 0.00457 2.94520 D32 0.59407 0.00469 0.00000 0.14281 0.14254 0.73661 D33 -1.35488 0.00163 0.00000 0.08367 0.08411 -1.27077 D34 -0.56669 -0.00370 0.00000 0.02765 0.02744 -0.53924 D35 -2.91326 0.00438 0.00000 0.16586 0.16541 -2.74784 D36 1.42098 0.00132 0.00000 0.10672 0.10699 1.52797 D37 -2.70399 -0.00065 0.00000 -0.03095 -0.03073 -2.73473 D38 0.58575 0.00380 0.00000 -0.02593 -0.02559 0.56016 D39 0.05802 -0.00101 0.00000 -0.00646 -0.00648 0.05154 D40 -2.93542 0.00345 0.00000 -0.00144 -0.00134 -2.93676 D41 -1.76950 0.00224 0.00000 -0.06483 -0.06393 -1.83344 D42 1.87025 0.00408 0.00000 -0.11800 -0.11791 1.75234 D43 0.03925 -0.00148 0.00000 -0.00016 -0.00060 0.03865 D44 -2.60418 0.00037 0.00000 -0.05333 -0.05457 -2.65875 D45 2.60965 0.00106 0.00000 0.06092 0.06135 2.67100 D46 -0.03379 0.00291 0.00000 0.00775 0.00738 -0.02641 D47 1.14559 0.00979 0.00000 0.10250 0.10155 1.24714 D48 -2.01730 0.01249 0.00000 0.11375 0.11264 -1.90466 D49 -0.53224 -0.00155 0.00000 0.08396 0.08374 -0.44850 D50 2.58806 0.00115 0.00000 0.09522 0.09483 2.68289 D51 -3.12124 -0.00572 0.00000 0.00447 0.00517 -3.11607 D52 -0.00095 -0.00301 0.00000 0.01573 0.01627 0.01532 D53 -3.06700 -0.00173 0.00000 -0.04576 -0.04578 -3.11278 D54 0.05790 -0.00190 0.00000 -0.02852 -0.02843 0.02947 D55 0.54795 -0.00067 0.00000 -0.10387 -0.10379 0.44416 D56 -2.61034 -0.00084 0.00000 -0.08663 -0.08643 -2.69677 D57 0.06791 -0.00402 0.00000 -0.03920 -0.03904 0.02887 D58 3.06880 -0.00778 0.00000 -0.04491 -0.04505 3.02374 D59 -2.92556 0.00041 0.00000 -0.03466 -0.03439 -2.95996 D60 0.07532 -0.00335 0.00000 -0.04037 -0.04040 0.03492 D61 0.03740 0.00182 0.00000 -0.03397 -0.03447 0.00293 D62 -3.12104 0.00396 0.00000 -0.02515 -0.02574 3.13640 D63 -0.05862 -0.00013 0.00000 0.03929 0.03922 -0.01940 D64 3.06983 -0.00026 0.00000 0.05282 0.05289 3.12272 Item Value Threshold Converged? Maximum Force 0.018152 0.000450 NO RMS Force 0.004671 0.000300 NO Maximum Displacement 0.284552 0.001800 NO RMS Displacement 0.076521 0.001200 NO Predicted change in Energy=-6.219505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388743 0.944434 -0.517778 2 6 0 1.220507 1.495021 0.227666 3 6 0 1.473156 -1.208628 0.441050 4 6 0 2.516339 -0.570047 -0.409334 5 1 0 2.347644 1.256603 -1.594187 6 1 0 3.316773 1.409172 -0.080538 7 1 0 2.555830 -1.045695 -1.421851 8 1 0 3.501752 -0.799476 0.087921 9 6 0 -0.263370 0.604930 -1.056804 10 1 0 0.043709 1.204421 -1.919882 11 6 0 -0.149065 -0.793011 -0.923740 12 1 0 0.294431 -1.476139 -1.651319 13 1 0 1.403671 -2.307641 0.399096 14 1 0 0.981562 2.560543 0.064847 15 6 0 0.934519 -0.512435 1.514085 16 1 0 0.475255 -1.049142 2.358015 17 6 0 0.819924 0.880663 1.414370 18 1 0 0.297263 1.448532 2.198361 19 6 0 -1.449064 0.997670 -0.231733 20 6 0 -1.221019 -1.254151 -0.003247 21 8 0 -2.016289 2.052828 -0.000596 22 8 0 -1.551546 -2.333031 0.462238 23 8 0 -1.995651 -0.146145 0.381296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491177 0.000000 3 C 2.528503 2.723799 0.000000 4 C 1.523711 2.519813 1.489687 0.000000 5 H 1.121515 2.155558 3.314255 2.183801 0.000000 6 H 1.126233 2.120541 3.244049 2.160118 1.803780 7 H 2.192231 3.310473 2.160818 1.119371 2.318105 8 H 2.155662 3.238568 2.099359 1.127359 2.896361 9 C 2.727548 2.154998 2.923711 3.086515 2.744240 10 H 2.744572 2.466022 3.666078 3.397704 2.327428 11 C 3.102256 2.904574 2.160322 2.723730 3.299087 12 H 3.395619 3.635380 2.416395 2.701926 3.418599 13 H 3.519519 3.810928 1.102006 2.216037 4.191431 14 H 2.220680 1.104057 3.819666 3.518662 2.513729 15 C 2.892351 2.401362 1.387883 2.490986 3.845487 16 H 3.988228 3.400963 2.167025 3.471855 4.943906 17 C 2.489669 1.395051 2.395663 2.882408 3.395096 18 H 3.464940 2.176736 3.395787 3.974800 4.315591 19 C 3.848820 2.754090 3.722870 4.267751 4.042069 20 C 4.257804 3.684062 2.730943 3.821092 4.644387 21 O 4.571687 3.292430 4.796705 5.252738 4.713536 22 O 5.218054 4.732154 3.227004 4.518345 5.684896 23 O 4.606583 3.613959 3.628370 4.600309 4.973374 6 7 8 9 10 6 H 0.000000 7 H 2.899056 0.000000 8 H 2.222773 1.798556 0.000000 9 C 3.797015 3.287204 4.178384 0.000000 10 H 3.760061 3.409077 4.472688 1.094801 0.000000 11 C 4.191972 2.761960 3.788399 1.408904 2.240356 12 H 4.463958 2.313409 3.710759 2.235047 2.705621 13 H 4.207696 2.497164 2.602564 3.658106 4.422865 14 H 2.607681 4.206369 4.200192 2.575341 2.580268 15 C 3.451163 3.395988 2.950766 3.048428 3.941226 16 H 4.479294 4.314649 3.791484 3.865555 4.854398 17 C 2.957757 3.842964 3.431404 2.712242 3.438687 18 H 3.783169 4.942492 4.447049 3.409117 4.133257 19 C 4.785958 4.650903 5.276598 1.496949 2.262955 20 C 5.262206 4.039861 4.745483 2.341635 3.364164 21 O 5.372358 5.703077 6.212266 2.506933 2.940586 22 O 6.164351 4.698678 5.294122 3.549437 4.553339 23 O 5.554651 4.977601 5.543857 2.373404 3.358339 11 12 13 14 15 11 C 0.000000 12 H 1.092120 0.000000 13 H 2.540667 2.475078 0.000000 14 H 3.674499 4.439839 4.897868 0.000000 15 C 2.682511 3.370196 2.164733 3.397896 0.000000 16 H 3.350417 4.036061 2.506619 4.306367 1.100544 17 C 3.034284 3.902449 3.396590 2.160865 1.401355 18 H 3.869268 4.834640 4.309330 2.501343 2.172492 19 C 2.318493 3.342863 4.411477 2.904905 3.318096 20 C 1.486284 2.249891 2.856697 4.405438 2.738390 21 O 3.526687 4.529672 5.556039 3.041244 4.193102 22 O 2.501909 2.934114 2.956001 5.524638 3.255990 23 O 2.351900 3.338396 4.028371 4.036099 3.162796 16 17 18 19 20 16 H 0.000000 17 C 2.175641 0.000000 18 H 2.509093 1.100133 0.000000 19 C 3.820895 2.805647 3.026267 0.000000 20 C 2.914606 3.276052 3.802204 2.274843 0.000000 21 O 4.625263 3.379379 3.248555 1.220052 3.401261 22 O 3.057820 4.105881 4.553289 3.403773 1.220617 23 O 3.290623 3.170022 3.331993 1.408146 1.405563 21 22 23 21 O 0.000000 22 O 4.434632 0.000000 23 O 2.231983 2.232992 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 2.381211 0.815271 -0.428909 2 6 0 1.227949 1.368974 0.337256 3 6 0 1.279951 -1.353299 0.262363 4 6 0 2.396871 -0.707424 -0.482287 5 1 0 2.402627 1.242424 -1.465672 6 1 0 3.322889 1.160319 0.083520 7 1 0 2.440324 -1.074216 -1.538964 8 1 0 3.344245 -1.061322 0.015888 9 6 0 -0.266305 0.733809 -1.079708 10 1 0 0.114583 1.397175 -1.862945 11 6 0 -0.256543 -0.674963 -1.096326 12 1 0 0.164241 -1.307933 -1.880554 13 1 0 1.134269 -2.433343 0.098968 14 1 0 1.071472 2.460609 0.284438 15 6 0 0.752350 -0.737046 1.388457 16 1 0 0.224937 -1.324773 2.155015 17 6 0 0.740709 0.663396 1.437676 18 1 0 0.230728 1.181985 2.263071 19 6 0 -1.451145 1.123831 -0.252125 20 6 0 -1.392170 -1.150218 -0.263544 21 8 0 -1.950305 2.187743 0.075685 22 8 0 -1.815590 -2.244841 0.071752 23 8 0 -2.100052 -0.034766 0.216328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571054 0.8934505 0.6714253 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 471.1581986792 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.008582 0.012743 -0.006030 Ang= -1.89 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) = -0.499072738523E-01 A.U. after 15 cycles NFock= 14 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 -0.001793760 -0.000949421 -0.000926561 2 6 0.001490337 -0.000320855 0.001002099 3 6 -0.000459759 -0.000354888 -0.007898801 4 6 0.004377388 -0.000389130 0.004603767 5 1 -0.000474989 -0.000340999 -0.000004679 6 1 -0.000098439 0.001138577 -0.000524343 7 1 -0.001826966 0.000639818 -0.001050338 8 1 0.001692876 -0.000867149 -0.001189677 9 6 -0.007423723 -0.002107161 0.006016910 10 1 0.001194024 -0.000596058 0.003236056 11 6 0.004265015 -0.001282100 -0.002138462 12 1 0.000397627 0.000009533 -0.000354429 13 1 0.001184550 -0.000416927 0.000792208 14 1 0.000099134 -0.001524398 -0.001571498 15 6 0.000236188 0.007412666 0.005250604 16 1 -0.000347337 0.000203281 0.000342956 17 6 0.001232473 -0.004270823 0.001114587 18 1 -0.001355517 0.000117977 -0.000768158 19 6 0.001432859 0.002172431 -0.004213262 20 6 -0.001721727 -0.000373298 -0.002990135 21 8 -0.000822545 0.001652462 0.000272658 22 8 -0.000731253 -0.001645801 -0.000038328 23 8 -0.000546456 0.002092261 0.001036826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007898801 RMS 0.002462459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006375248 RMS 0.001681961 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 --- -0.14465 0.00344 0.00479 0.00769 0.01029 Eigenvalues --- 0.01320 0.01429 0.01763 0.01915 0.02100 Eigenvalues --- 0.02525 0.02619 0.02892 0.03005 0.03427 Eigenvalues --- 0.03598 0.03994 0.04087 0.04373 0.04678 Eigenvalues --- 0.05214 0.05593 0.05820 0.07744 0.08301 Eigenvalues --- 0.08676 0.09136 0.09901 0.10077 0.10517 Eigenvalues --- 0.11716 0.12321 0.13056 0.13840 0.16667 Eigenvalues --- 0.17170 0.18912 0.20552 0.21798 0.26076 Eigenvalues --- 0.28299 0.29566 0.30259 0.31333 0.31593 Eigenvalues --- 0.32127 0.32225 0.32534 0.34963 0.35699 Eigenvalues --- 0.36222 0.37057 0.38889 0.40615 0.41431 Eigenvalues --- 0.42684 0.45016 0.49526 0.53477 0.67282 Eigenvalues --- 0.78765 1.19040 1.20314 Eigenvectors required to have negative eigenvalues: R5 D34 D49 D44 D27 1 0.62364 0.19195 0.17210 -0.16743 0.15933 D36 A22 D42 D38 D50 1 0.15801 0.15376 -0.15273 -0.15246 0.15084 RFO step: Lambda0=5.580947549D-05 Lambda=-5.40166955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09843131 RMS(Int)= 0.00414136 Iteration 2 RMS(Cart)= 0.00665678 RMS(Int)= 0.00124607 Iteration 3 RMS(Cart)= 0.00001969 RMS(Int)= 0.00124601 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00124601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81792 0.00020 0.00000 -0.00870 -0.00888 2.80904 R2 2.87940 -0.00130 0.00000 -0.00548 -0.00548 2.87392 R3 2.11936 -0.00007 0.00000 0.00317 0.00317 2.12253 R4 2.12827 0.00019 0.00000 -0.00092 -0.00092 2.12735 R5 4.07236 0.00226 0.00000 0.03996 0.03996 4.11232 R6 2.08637 -0.00126 0.00000 -0.00198 -0.00198 2.08439 R7 2.63626 -0.00017 0.00000 -0.00691 -0.00708 2.62918 R8 2.81510 -0.00090 0.00000 0.00144 0.00162 2.81672 R9 2.08249 0.00031 0.00000 0.00140 0.00140 2.08389 R10 2.62272 0.00638 0.00000 0.01611 0.01628 2.63900 R11 2.11530 0.00061 0.00000 0.00413 0.00413 2.11943 R12 2.13040 0.00113 0.00000 -0.00724 -0.00724 2.12316 R13 2.06887 -0.00254 0.00000 -0.00150 -0.00150 2.06737 R14 2.66244 0.00082 0.00000 -0.00390 -0.00328 2.65917 R15 2.82882 -0.00201 0.00000 -0.01968 -0.01913 2.80970 R16 2.06381 0.00039 0.00000 0.00238 0.00238 2.06619 R17 2.80867 0.00123 0.00000 0.00735 0.00716 2.81583 R18 2.07973 0.00031 0.00000 -0.00007 -0.00007 2.07966 R19 2.64818 -0.00443 0.00000 -0.01237 -0.01237 2.63581 R20 2.07895 0.00016 0.00000 0.00062 0.00062 2.07957 R21 2.30556 0.00186 0.00000 0.00127 0.00127 2.30684 R22 2.66101 -0.00015 0.00000 0.00269 0.00240 2.66341 R23 2.30663 0.00164 0.00000 0.00054 0.00054 2.30717 R24 2.65613 0.00250 0.00000 0.01493 0.01421 2.67034 A1 1.97906 0.00164 0.00000 -0.00523 -0.00573 1.97334 A2 1.92657 -0.00094 0.00000 -0.00469 -0.00487 1.92170 A3 1.87456 -0.00048 0.00000 0.00715 0.00733 1.88189 A4 1.92627 -0.00002 0.00000 -0.01418 -0.01402 1.91225 A5 1.88969 -0.00042 0.00000 0.02293 0.02292 1.91261 A6 1.86289 0.00013 0.00000 -0.00463 -0.00458 1.85831 A7 1.65990 0.00032 0.00000 -0.00472 -0.00434 1.65556 A8 2.04000 -0.00115 0.00000 -0.00844 -0.00865 2.03134 A9 2.08013 0.00021 0.00000 0.03511 0.03473 2.11486 A10 1.73320 -0.00332 0.00000 -0.01165 -0.01191 1.72129 A11 1.69855 0.00335 0.00000 -0.02491 -0.02482 1.67373 A12 2.08096 0.00075 0.00000 -0.00852 -0.00899 2.07197 A13 2.03748 -0.00071 0.00000 -0.00324 -0.00357 2.03391 A14 2.09219 0.00039 0.00000 0.00189 0.00143 2.09362 A15 2.10044 0.00014 0.00000 -0.01279 -0.01299 2.08745 A16 1.99112 -0.00207 0.00000 -0.00199 -0.00229 1.98884 A17 1.88269 0.00080 0.00000 0.02939 0.02885 1.91154 A18 1.93790 0.00031 0.00000 -0.02040 -0.02022 1.91768 A19 1.84738 0.00122 0.00000 0.03613 0.03542 1.88280 A20 1.85632 -0.00009 0.00000 0.02498 0.02514 1.88146 A21 1.62140 -0.00479 0.00000 -0.12501 -0.12330 1.49810 A22 1.87304 0.00394 0.00000 -0.00901 -0.01591 1.85713 A23 1.67953 0.00188 0.00000 0.15211 0.15152 1.83105 A24 2.20808 -0.00082 0.00000 0.00199 -0.00199 2.20610 A25 2.10949 -0.00175 0.00000 -0.03879 -0.03372 2.07577 A26 1.84681 0.00234 0.00000 0.04020 0.03887 1.88568 A27 2.20268 0.00055 0.00000 0.00818 0.00680 2.20948 A28 1.88371 -0.00185 0.00000 -0.02903 -0.02840 1.85531 A29 2.10762 0.00062 0.00000 -0.00462 -0.00529 2.10233 A30 2.10621 0.00059 0.00000 -0.00055 -0.00047 2.10575 A31 2.06620 -0.00033 0.00000 -0.00489 -0.00498 2.06122 A32 2.10046 -0.00034 0.00000 0.00488 0.00489 2.10535 A33 2.06557 -0.00018 0.00000 -0.00340 -0.00387 2.06170 A34 2.11216 -0.00040 0.00000 -0.00168 -0.00152 2.11064 A35 2.09588 0.00062 0.00000 0.00342 0.00364 2.09952 A36 2.34559 0.00014 0.00000 0.01101 0.01061 2.35620 A37 1.91165 -0.00048 0.00000 -0.02173 -0.02091 1.89073 A38 2.02591 0.00033 0.00000 0.01068 0.01025 2.03616 A39 2.35423 -0.00021 0.00000 -0.00364 -0.00356 2.35067 A40 1.89900 -0.00004 0.00000 0.00623 0.00585 1.90485 A41 2.02996 0.00025 0.00000 -0.00260 -0.00255 2.02741 A42 1.88315 0.00005 0.00000 0.00546 0.00483 1.88798 A43 3.92902 -0.00176 0.00000 -0.02239 -0.02250 3.90652 A44 2.20860 -0.00134 0.00000 -0.09855 -0.09858 2.11002 D1 -1.18290 -0.00355 0.00000 -0.03193 -0.03195 -1.21484 D2 -2.98300 0.00031 0.00000 -0.01431 -0.01435 -2.99735 D3 0.58559 0.00059 0.00000 -0.05654 -0.05685 0.52874 D4 0.98866 -0.00308 0.00000 -0.05822 -0.05820 0.93046 D5 -0.81144 0.00077 0.00000 -0.04060 -0.04060 -0.85204 D6 2.75716 0.00105 0.00000 -0.08283 -0.08311 2.67405 D7 3.01329 -0.00370 0.00000 -0.06217 -0.06212 2.95118 D8 1.21319 0.00016 0.00000 -0.04455 -0.04452 1.16867 D9 -1.50140 0.00044 0.00000 -0.08679 -0.08702 -1.58842 D10 -0.02228 0.00010 0.00000 0.04731 0.04712 0.02484 D11 -2.06925 -0.00073 0.00000 -0.01619 -0.01643 -2.08567 D12 -2.19400 0.00013 0.00000 0.06845 0.06830 -2.12570 D13 2.04222 -0.00069 0.00000 0.00495 0.00476 2.04697 D14 2.05605 0.00023 0.00000 0.06859 0.06852 2.12457 D15 0.00909 -0.00060 0.00000 0.00509 0.00497 0.01405 D16 -1.13917 0.00157 0.00000 0.01200 0.00851 -1.13066 D17 1.12594 -0.00019 0.00000 -0.04475 -0.04380 1.08214 D18 3.02373 0.00387 0.00000 0.05200 0.05441 3.07814 D19 0.92621 -0.00017 0.00000 -0.00002 -0.00354 0.92267 D20 -3.09186 -0.00193 0.00000 -0.05677 -0.05585 3.13547 D21 -1.19407 0.00213 0.00000 0.03999 0.04235 -1.15172 D22 3.04379 0.00069 0.00000 -0.01855 -0.02187 3.02192 D23 -0.97428 -0.00108 0.00000 -0.07530 -0.07418 -1.04847 D24 0.92351 0.00298 0.00000 0.02146 0.02402 0.94753 D25 -0.61613 0.00029 0.00000 0.05296 0.05324 -0.56289 D26 2.67361 -0.00005 0.00000 0.06538 0.06577 2.73938 D27 1.13006 0.00270 0.00000 0.04081 0.04053 1.17059 D28 -1.86338 0.00235 0.00000 0.05323 0.05306 -1.81032 D29 2.96253 0.00104 0.00000 0.00936 0.00935 2.97188 D30 -0.03092 0.00070 0.00000 0.02178 0.02188 -0.00904 D31 2.94520 0.00027 0.00000 0.01959 0.01959 2.96480 D32 0.73661 0.00162 0.00000 0.11814 0.11817 0.85477 D33 -1.27077 0.00089 0.00000 0.07862 0.07884 -1.19192 D34 -0.53924 -0.00027 0.00000 -0.02703 -0.02723 -0.56648 D35 -2.74784 0.00108 0.00000 0.07152 0.07134 -2.67650 D36 1.52797 0.00035 0.00000 0.03200 0.03202 1.55999 D37 -2.73473 0.00050 0.00000 0.01686 0.01705 -2.71767 D38 0.56016 0.00109 0.00000 0.02055 0.02068 0.58083 D39 0.05154 -0.00022 0.00000 -0.02943 -0.02923 0.02231 D40 -2.93676 0.00036 0.00000 -0.02574 -0.02561 -2.96237 D41 -1.83344 0.00298 0.00000 0.14207 0.14192 -1.69152 D42 1.75234 0.00450 0.00000 0.20455 0.20334 1.95568 D43 0.03865 -0.00057 0.00000 -0.03508 -0.03607 0.00259 D44 -2.65875 0.00095 0.00000 0.02740 0.02536 -2.63340 D45 2.67100 -0.00138 0.00000 -0.03819 -0.03778 2.63322 D46 -0.02641 0.00014 0.00000 0.02429 0.02364 -0.00276 D47 1.24714 -0.00384 0.00000 -0.04819 -0.05108 1.19606 D48 -1.90466 -0.00479 0.00000 -0.05277 -0.05679 -1.96145 D49 -0.44850 0.00098 0.00000 0.01274 0.01241 -0.43609 D50 2.68289 0.00004 0.00000 0.00816 0.00670 2.68959 D51 -3.11607 0.00150 0.00000 0.00295 0.00485 -3.11121 D52 0.01532 0.00056 0.00000 -0.00163 -0.00086 0.01446 D53 -3.11278 -0.00084 0.00000 -0.06581 -0.06489 3.10551 D54 0.02947 -0.00082 0.00000 -0.03987 -0.03931 -0.00984 D55 0.44416 0.00055 0.00000 -0.01177 -0.01224 0.43192 D56 -2.69677 0.00057 0.00000 0.01417 0.01334 -2.68343 D57 0.02887 -0.00036 0.00000 -0.03800 -0.03768 -0.00881 D58 3.02374 -0.00011 0.00000 -0.05074 -0.05057 2.97318 D59 -2.95996 0.00013 0.00000 -0.03384 -0.03357 -2.99352 D60 0.03492 0.00039 0.00000 -0.04658 -0.04646 -0.01154 D61 0.00293 -0.00104 0.00000 -0.02267 -0.02346 -0.02053 D62 3.13640 -0.00179 0.00000 -0.02627 -0.02793 3.10847 D63 -0.01940 0.00112 0.00000 0.03760 0.03840 0.01901 D64 3.12272 0.00113 0.00000 0.05810 0.05867 -3.10180 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.415873 0.001800 NO RMS Displacement 0.097755 0.001200 NO Predicted change in Energy=-3.315108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402987 0.926200 -0.543935 2 6 0 1.289728 1.493863 0.261067 3 6 0 1.505647 -1.196475 0.487648 4 6 0 2.533500 -0.582146 -0.399955 5 1 0 2.269777 1.190463 -1.627443 6 1 0 3.357227 1.421139 -0.209623 7 1 0 2.466914 -1.028867 -1.426548 8 1 0 3.545366 -0.833187 0.018878 9 6 0 -0.285058 0.613263 -0.955569 10 1 0 0.087693 1.254313 -1.759909 11 6 0 -0.128591 -0.781855 -0.859184 12 1 0 0.389397 -1.430372 -1.570936 13 1 0 1.449916 -2.297812 0.488130 14 1 0 1.054701 2.558015 0.090848 15 6 0 1.008088 -0.480108 1.578273 16 1 0 0.580541 -1.004641 2.446137 17 6 0 0.892638 0.904635 1.457250 18 1 0 0.361712 1.486662 2.225612 19 6 0 -1.550974 0.983171 -0.269066 20 6 0 -1.308953 -1.283696 -0.100748 21 8 0 -2.160630 2.024606 -0.084932 22 8 0 -1.703280 -2.387108 0.242168 23 8 0 -2.133269 -0.190790 0.249774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486477 0.000000 3 C 2.524902 2.708483 0.000000 4 C 1.520812 2.508731 1.490544 0.000000 5 H 1.123195 2.149189 3.279478 2.172191 0.000000 6 H 1.125746 2.121647 3.281226 2.174374 1.801658 7 H 2.146014 3.255454 2.148552 1.121556 2.237106 8 H 2.171919 3.249880 2.124189 1.123528 2.903903 9 C 2.737327 2.176146 2.926542 3.111588 2.704027 10 H 2.635685 2.363602 3.615033 3.347242 2.187034 11 C 3.070134 2.906112 2.157915 2.708783 3.198817 12 H 3.265380 3.566228 2.353399 2.586090 3.226112 13 H 3.516782 3.801844 1.102746 2.215031 4.161235 14 H 2.209898 1.103010 3.802236 3.505473 2.509807 15 C 2.902967 2.389753 1.396499 2.500136 3.828744 16 H 3.998749 3.394113 2.174466 3.477469 4.926058 17 C 2.507262 1.391303 2.393862 2.890010 3.390212 18 H 3.485874 2.172719 3.395340 3.986256 4.309812 19 C 3.963913 2.934525 3.829674 4.376103 4.060332 20 C 4.342644 3.820850 2.876767 3.917416 4.610810 21 O 4.716331 3.508044 4.913735 5.378592 4.764834 22 O 5.334547 4.901061 3.431483 4.649787 5.663889 23 O 4.738699 3.815115 3.782816 4.728006 4.981829 6 7 8 9 10 6 H 0.000000 7 H 2.876820 0.000000 8 H 2.273675 1.814003 0.000000 9 C 3.804647 3.239100 4.208790 0.000000 10 H 3.622302 3.314323 4.413303 1.094007 0.000000 11 C 4.174451 2.668252 3.777776 1.407170 2.236976 12 H 4.335009 2.120880 3.583892 2.238305 2.708185 13 H 4.237369 2.512071 2.599276 3.683580 4.418927 14 H 2.585420 4.142772 4.208188 2.583022 2.461716 15 C 3.511377 3.385006 2.999027 3.047629 3.872829 16 H 4.543947 4.307747 3.835515 3.865033 4.799645 17 C 3.019841 3.812226 3.482227 2.700659 3.334715 18 H 3.861058 4.908976 4.515200 3.361703 4.001681 19 C 4.928061 4.640203 5.418002 1.486829 2.231896 20 C 5.394555 4.009970 4.876647 2.318951 3.338401 21 O 5.552158 5.704191 6.382488 2.503530 2.907551 22 O 6.349456 4.692543 5.478396 3.528194 4.525024 23 O 5.740637 4.967305 5.719518 2.348454 3.325631 11 12 13 14 15 11 C 0.000000 12 H 1.093378 0.000000 13 H 2.570032 2.473238 0.000000 14 H 3.668443 4.371657 4.888055 0.000000 15 C 2.706343 3.347133 2.165103 3.383016 0.000000 16 H 3.387868 4.044090 2.502378 4.297061 1.100508 17 C 3.041879 3.856867 3.391964 2.151042 1.394808 18 H 3.860380 4.787863 4.304100 2.487016 2.169109 19 C 2.342377 3.359329 4.510380 3.065813 3.478886 20 C 1.490075 2.251079 2.997760 4.514677 2.972128 21 O 3.550334 4.543975 5.661072 3.264012 4.368137 22 O 2.503889 2.929503 3.164035 5.664238 3.573981 23 O 2.365984 3.348939 4.163600 4.212403 3.422973 16 17 18 19 20 16 H 0.000000 17 C 2.172703 0.000000 18 H 2.510599 1.100463 0.000000 19 C 3.983350 2.992921 3.183597 0.000000 20 C 3.183502 3.473206 3.984716 2.285955 0.000000 21 O 4.805899 3.599320 3.462688 1.220726 3.416206 22 O 3.461868 4.364721 4.817088 3.412234 1.220903 23 O 3.584847 3.437161 3.597598 1.409414 1.413084 21 22 23 21 O 0.000000 22 O 4.447402 0.000000 23 O 2.240705 2.238026 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 2.402156 0.768486 -0.583037 2 6 0 1.351441 1.363357 0.283993 3 6 0 1.344816 -1.345030 0.305904 4 6 0 2.408099 -0.752038 -0.554045 5 1 0 2.276590 1.124001 -1.641058 6 1 0 3.398943 1.156486 -0.232074 7 1 0 2.290269 -1.112840 -1.609424 8 1 0 3.401112 -1.116479 -0.175332 9 6 0 -0.308055 0.709925 -0.962888 10 1 0 0.105862 1.377101 -1.724728 11 6 0 -0.267442 -0.696619 -0.973467 12 1 0 0.184669 -1.329885 -1.741611 13 1 0 1.197230 -2.434912 0.225758 14 1 0 1.203866 2.453059 0.197964 15 6 0 0.923951 -0.674673 1.456428 16 1 0 0.466050 -1.226356 2.291349 17 6 0 0.923002 0.720048 1.440850 18 1 0 0.453221 1.284024 2.260762 19 6 0 -1.529041 1.129808 -0.225630 20 6 0 -1.475062 -1.155504 -0.230902 21 8 0 -2.046914 2.200978 0.047454 22 8 0 -1.955483 -2.245472 0.036994 23 8 0 -2.200229 -0.028098 0.216195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584379 0.8320490 0.6351156 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7654875407 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.010647 -0.015647 0.003501 Ang= 2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503253473256E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 -0.000141365 0.000460219 0.001698316 2 6 -0.003759568 0.006018734 0.003819482 3 6 -0.001029632 0.002481889 0.006218690 4 6 -0.001279053 0.000039750 -0.002279646 5 1 0.000389124 0.000830227 0.000183952 6 1 -0.000052075 -0.000194728 0.000262925 7 1 0.002604624 -0.003866795 -0.000156458 8 1 0.000509901 -0.000590476 -0.000141757 9 6 0.004722767 0.003477584 -0.006428693 10 1 0.000327696 -0.000869612 -0.000951589 11 6 -0.005002182 0.001410277 0.000393415 12 1 -0.001696675 0.000144739 -0.001163369 13 1 0.000170570 0.000451403 -0.000686147 14 1 0.000176426 0.000111743 -0.001560832 15 6 0.002244634 -0.006238026 -0.002953293 16 1 -0.000442573 0.000107037 -0.000344106 17 6 0.001219281 0.001414149 -0.000506170 18 1 0.000050133 0.000322454 -0.000159058 19 6 0.001555544 -0.004083374 0.003364622 20 6 -0.001785848 0.000452710 0.001335881 21 8 0.000694241 -0.001938530 0.000027668 22 8 0.000560944 0.001901815 0.000197221 23 8 -0.000036917 -0.001843190 -0.000171054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006428693 RMS 0.002285325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006307418 RMS 0.001676261 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 --- -0.14234 0.00346 0.00562 0.00901 0.01025 Eigenvalues --- 0.01320 0.01431 0.01819 0.02089 0.02229 Eigenvalues --- 0.02590 0.02626 0.02903 0.03160 0.03458 Eigenvalues --- 0.03598 0.03979 0.04179 0.04403 0.04925 Eigenvalues --- 0.05421 0.05559 0.06535 0.07687 0.08403 Eigenvalues --- 0.08679 0.09092 0.09866 0.10045 0.10509 Eigenvalues --- 0.11754 0.12340 0.13090 0.13821 0.16740 Eigenvalues --- 0.17173 0.18610 0.20668 0.22146 0.26087 Eigenvalues --- 0.28388 0.29550 0.30254 0.31329 0.31593 Eigenvalues --- 0.32123 0.32220 0.32525 0.34924 0.35631 Eigenvalues --- 0.36215 0.37041 0.38918 0.40547 0.41387 Eigenvalues --- 0.42744 0.45115 0.49551 0.53464 0.67287 Eigenvalues --- 0.78728 1.19042 1.20371 Eigenvectors required to have negative eigenvalues: R5 D34 D49 D44 D27 1 -0.63194 -0.18871 -0.17476 0.16626 -0.16454 D36 D50 D38 A22 D35 1 -0.16392 -0.15521 0.15053 -0.14968 -0.14296 RFO step: Lambda0=3.301628358D-04 Lambda=-2.61898479D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04292830 RMS(Int)= 0.00085238 Iteration 2 RMS(Cart)= 0.00118991 RMS(Int)= 0.00031843 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00031843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80904 0.00185 0.00000 0.01008 0.01005 2.81908 R2 2.87392 0.00415 0.00000 0.00489 0.00491 2.87882 R3 2.12253 -0.00003 0.00000 -0.00085 -0.00085 2.12168 R4 2.12735 -0.00005 0.00000 -0.00037 -0.00037 2.12698 R5 4.11232 0.00292 0.00000 -0.05555 -0.05555 4.05677 R6 2.08439 0.00031 0.00000 -0.00112 -0.00112 2.08326 R7 2.62918 -0.00020 0.00000 0.00288 0.00287 2.63205 R8 2.81672 0.00102 0.00000 -0.00048 -0.00045 2.81628 R9 2.08389 -0.00046 0.00000 -0.00051 -0.00051 2.08338 R10 2.63900 -0.00444 0.00000 -0.00445 -0.00445 2.63456 R11 2.11943 0.00153 0.00000 0.00319 0.00319 2.12262 R12 2.12316 0.00054 0.00000 0.00631 0.00631 2.12947 R13 2.06737 0.00030 0.00000 -0.00189 -0.00189 2.06548 R14 2.65917 -0.00125 0.00000 0.00549 0.00543 2.66459 R15 2.80970 0.00021 0.00000 0.00614 0.00609 2.81579 R16 2.06619 -0.00013 0.00000 -0.00071 -0.00071 2.06547 R17 2.81583 0.00042 0.00000 -0.00325 -0.00323 2.81260 R18 2.07966 -0.00015 0.00000 -0.00010 -0.00010 2.07956 R19 2.63581 0.00361 0.00000 0.00288 0.00287 2.63867 R20 2.07957 0.00004 0.00000 0.00024 0.00024 2.07982 R21 2.30684 -0.00200 0.00000 -0.00017 -0.00017 2.30667 R22 2.66341 -0.00037 0.00000 -0.00137 -0.00134 2.66206 R23 2.30717 -0.00184 0.00000 -0.00034 -0.00034 2.30683 R24 2.67034 -0.00372 0.00000 -0.00805 -0.00797 2.66237 A1 1.97334 0.00153 0.00000 0.00929 0.00922 1.98256 A2 1.92170 -0.00075 0.00000 -0.00450 -0.00452 1.91718 A3 1.88189 -0.00037 0.00000 -0.00276 -0.00272 1.87917 A4 1.91225 0.00058 0.00000 0.00345 0.00345 1.91570 A5 1.91261 -0.00118 0.00000 -0.00652 -0.00647 1.90614 A6 1.85831 0.00008 0.00000 0.00036 0.00035 1.85865 A7 1.65556 0.00319 0.00000 0.00025 0.00032 1.65588 A8 2.03134 0.00061 0.00000 -0.00992 -0.00989 2.02146 A9 2.11486 -0.00251 0.00000 -0.01827 -0.01828 2.09658 A10 1.72129 -0.00220 0.00000 -0.00062 -0.00076 1.72053 A11 1.67373 -0.00047 0.00000 0.01071 0.01070 1.68443 A12 2.07197 0.00165 0.00000 0.02386 0.02376 2.09573 A13 2.03391 -0.00079 0.00000 -0.00479 -0.00477 2.02914 A14 2.09362 0.00073 0.00000 0.00025 0.00019 2.09381 A15 2.08745 -0.00001 0.00000 0.00298 0.00300 2.09045 A16 1.98884 -0.00141 0.00000 -0.00930 -0.00935 1.97949 A17 1.91154 0.00034 0.00000 -0.00739 -0.00751 1.90404 A18 1.91768 0.00004 0.00000 0.00332 0.00333 1.92101 A19 1.88280 -0.00010 0.00000 -0.00619 -0.00634 1.87646 A20 1.88146 -0.00177 0.00000 -0.02453 -0.02458 1.85688 A21 1.49810 0.00006 0.00000 0.04430 0.04459 1.54268 A22 1.85713 0.00631 0.00000 0.03315 0.03172 1.88885 A23 1.83105 -0.00499 0.00000 -0.07388 -0.07326 1.75779 A24 2.20610 0.00024 0.00000 -0.00297 -0.00427 2.20183 A25 2.07577 0.00281 0.00000 0.01989 0.02086 2.09663 A26 1.88568 -0.00369 0.00000 -0.02130 -0.02103 1.86465 A27 2.20948 -0.00122 0.00000 -0.00917 -0.00919 2.20029 A28 1.85531 0.00208 0.00000 0.01362 0.01350 1.86881 A29 2.10233 -0.00051 0.00000 -0.00052 -0.00031 2.10202 A30 2.10575 -0.00031 0.00000 0.00156 0.00157 2.10731 A31 2.06122 0.00102 0.00000 0.00158 0.00154 2.06276 A32 2.10535 -0.00059 0.00000 -0.00467 -0.00468 2.10066 A33 2.06170 0.00079 0.00000 0.00116 0.00109 2.06279 A34 2.11064 -0.00096 0.00000 -0.00242 -0.00246 2.10819 A35 2.09952 0.00021 0.00000 -0.00103 -0.00103 2.09848 A36 2.35620 -0.00083 0.00000 -0.00584 -0.00578 2.35042 A37 1.89073 0.00282 0.00000 0.01354 0.01342 1.90415 A38 2.03616 -0.00199 0.00000 -0.00768 -0.00762 2.02853 A39 2.35067 0.00046 0.00000 0.00064 0.00064 2.35131 A40 1.90485 0.00009 0.00000 -0.00191 -0.00193 1.90292 A41 2.02741 -0.00055 0.00000 0.00145 0.00144 2.02885 A42 1.88798 -0.00131 0.00000 -0.00400 -0.00401 1.88396 A43 3.90652 -0.00136 0.00000 -0.00598 -0.00602 3.90050 A44 2.11002 0.00273 0.00000 0.05109 0.05104 2.16107 D1 -1.21484 -0.00154 0.00000 0.00986 0.00989 -1.20495 D2 -2.99735 -0.00085 0.00000 0.01235 0.01248 -2.98486 D3 0.52874 -0.00056 0.00000 0.01920 0.01917 0.54791 D4 0.93046 -0.00025 0.00000 0.01761 0.01759 0.94805 D5 -0.85204 0.00044 0.00000 0.02010 0.02018 -0.83186 D6 2.67405 0.00072 0.00000 0.02695 0.02686 2.70091 D7 2.95118 -0.00077 0.00000 0.01408 0.01409 2.96526 D8 1.16867 -0.00008 0.00000 0.01657 0.01668 1.18535 D9 -1.58842 0.00020 0.00000 0.02343 0.02336 -1.56506 D10 0.02484 -0.00038 0.00000 -0.00814 -0.00813 0.01671 D11 -2.08567 0.00046 0.00000 0.01155 0.01152 -2.07415 D12 -2.12570 -0.00092 0.00000 -0.01141 -0.01140 -2.13710 D13 2.04697 -0.00007 0.00000 0.00828 0.00825 2.05523 D14 2.12457 -0.00067 0.00000 -0.01008 -0.01008 2.11449 D15 0.01405 0.00017 0.00000 0.00961 0.00958 0.02363 D16 -1.13066 -0.00101 0.00000 -0.00160 -0.00251 -1.13317 D17 1.08214 0.00007 0.00000 0.01343 0.01422 1.09636 D18 3.07814 -0.00361 0.00000 -0.02922 -0.02913 3.04901 D19 0.92267 -0.00008 0.00000 -0.01184 -0.01272 0.90995 D20 3.13547 0.00100 0.00000 0.00320 0.00401 3.13948 D21 -1.15172 -0.00268 0.00000 -0.03946 -0.03934 -1.19106 D22 3.02192 0.00107 0.00000 0.01519 0.01429 3.03621 D23 -1.04847 0.00215 0.00000 0.03023 0.03102 -1.01745 D24 0.94753 -0.00154 0.00000 -0.01243 -0.01233 0.93520 D25 -0.56289 -0.00015 0.00000 -0.01951 -0.01945 -0.58234 D26 2.73938 -0.00046 0.00000 -0.00333 -0.00329 2.73609 D27 1.17059 0.00283 0.00000 -0.01619 -0.01627 1.15433 D28 -1.81032 0.00252 0.00000 -0.00001 -0.00010 -1.81043 D29 2.97188 0.00039 0.00000 -0.00502 -0.00480 2.96708 D30 -0.00904 0.00008 0.00000 0.01115 0.01136 0.00232 D31 2.96480 0.00055 0.00000 -0.00406 -0.00409 2.96070 D32 0.85477 -0.00217 0.00000 -0.05515 -0.05514 0.79964 D33 -1.19192 -0.00002 0.00000 -0.02407 -0.02405 -1.21598 D34 -0.56648 0.00034 0.00000 -0.00765 -0.00771 -0.57419 D35 -2.67650 -0.00239 0.00000 -0.05874 -0.05875 -2.73525 D36 1.55999 -0.00023 0.00000 -0.02766 -0.02767 1.53232 D37 -2.71767 0.00034 0.00000 -0.00127 -0.00121 -2.71889 D38 0.58083 -0.00048 0.00000 0.01012 0.01015 0.59098 D39 0.02231 -0.00004 0.00000 -0.00672 -0.00671 0.01560 D40 -2.96237 -0.00087 0.00000 0.00467 0.00465 -2.95772 D41 -1.69152 -0.00417 0.00000 -0.06785 -0.06791 -1.75943 D42 1.95568 -0.00491 0.00000 -0.07688 -0.07717 1.87852 D43 0.00259 0.00091 0.00000 0.01450 0.01413 0.01672 D44 -2.63340 0.00017 0.00000 0.00547 0.00488 -2.62852 D45 2.63322 0.00022 0.00000 0.01065 0.01073 2.64395 D46 -0.00276 -0.00052 0.00000 0.00162 0.00147 -0.00129 D47 1.19606 -0.00204 0.00000 0.00482 0.00399 1.20005 D48 -1.96145 -0.00258 0.00000 0.00622 0.00509 -1.95636 D49 -0.43609 -0.00011 0.00000 -0.01137 -0.01145 -0.44754 D50 2.68959 -0.00065 0.00000 -0.00998 -0.01036 2.67923 D51 -3.11121 0.00121 0.00000 -0.00128 -0.00074 -3.11195 D52 0.01446 0.00066 0.00000 0.00011 0.00036 0.01482 D53 3.10551 0.00062 0.00000 0.00622 0.00635 3.11186 D54 -0.00984 0.00021 0.00000 -0.00279 -0.00279 -0.01263 D55 0.43192 0.00026 0.00000 0.00127 0.00116 0.43308 D56 -2.68343 -0.00015 0.00000 -0.00775 -0.00798 -2.69141 D57 -0.00881 0.00136 0.00000 0.00949 0.00960 0.00079 D58 2.97318 0.00156 0.00000 -0.00672 -0.00660 2.96657 D59 -2.99352 0.00051 0.00000 0.02030 0.02033 -2.97319 D60 -0.01154 0.00071 0.00000 0.00409 0.00413 -0.00741 D61 -0.02053 -0.00053 0.00000 -0.00197 -0.00221 -0.02274 D62 3.10847 -0.00096 0.00000 -0.00090 -0.00137 3.10710 D63 0.01901 0.00017 0.00000 0.00278 0.00291 0.02192 D64 -3.10180 -0.00017 0.00000 -0.00436 -0.00433 -3.10613 Item Value Threshold Converged? Maximum Force 0.006307 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.164059 0.001800 NO RMS Displacement 0.042985 0.001200 NO Predicted change in Energy=-1.200579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393690 0.934210 -0.534897 2 6 0 1.252973 1.497709 0.244004 3 6 0 1.496491 -1.194722 0.469589 4 6 0 2.538288 -0.576146 -0.398193 5 1 0 2.288050 1.208915 -1.618380 6 1 0 3.335288 1.431030 -0.169620 7 1 0 2.530352 -1.057795 -1.412897 8 1 0 3.541984 -0.810621 0.057264 9 6 0 -0.264957 0.607442 -0.985565 10 1 0 0.084009 1.229934 -1.813446 11 6 0 -0.143870 -0.794144 -0.890092 12 1 0 0.329193 -1.450694 -1.624807 13 1 0 1.445843 -2.296006 0.461510 14 1 0 1.018390 2.557833 0.053146 15 6 0 0.983869 -0.486057 1.555249 16 1 0 0.541208 -1.014138 2.413261 17 6 0 0.859216 0.899806 1.438751 18 1 0 0.310761 1.472975 2.201625 19 6 0 -1.491657 0.987137 -0.229729 20 6 0 -1.292129 -1.277525 -0.075800 21 8 0 -2.073813 2.037353 -0.010426 22 8 0 -1.685539 -2.374221 0.288410 23 8 0 -2.072561 -0.172999 0.318978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491795 0.000000 3 C 2.519188 2.712816 0.000000 4 C 1.523408 2.522960 1.490309 0.000000 5 H 1.122745 2.150177 3.280799 2.176676 0.000000 6 H 1.125550 2.124045 3.268689 2.171683 1.801373 7 H 2.181202 3.302668 2.152062 1.123242 2.288865 8 H 2.171099 3.256199 2.121694 1.126865 2.908377 9 C 2.716299 2.146748 2.909977 3.099043 2.698160 10 H 2.656457 2.381445 3.617500 3.359814 2.212756 11 C 3.090725 2.913749 2.167944 2.735591 3.233711 12 H 3.337337 3.610942 2.411349 2.673858 3.303132 13 H 3.510774 3.804836 1.102478 2.211434 4.161697 14 H 2.207577 1.102416 3.805742 3.512211 2.495119 15 C 2.893694 2.393137 1.394147 2.498053 3.826974 16 H 3.989911 3.394357 2.173255 3.476268 4.924180 17 C 2.500216 1.392821 2.394252 2.893455 3.388682 18 H 3.481007 2.172707 3.394482 3.989965 4.309505 19 C 3.897672 2.831625 3.765446 4.325817 4.032831 20 C 4.322939 3.779119 2.842659 3.907424 4.623810 21 O 4.631477 3.379860 4.839814 5.315281 4.722042 22 O 5.316358 4.860932 3.398436 4.641682 5.680152 23 O 4.680001 3.722373 3.715473 4.683673 4.967693 6 7 8 9 10 6 H 0.000000 7 H 2.896188 0.000000 8 H 2.262564 1.801629 0.000000 9 C 3.782304 3.281673 4.194186 0.000000 10 H 3.648755 3.373238 4.429561 1.093005 0.000000 11 C 4.192257 2.737573 3.805690 1.410043 2.236382 12 H 4.411179 2.245969 3.682538 2.235524 2.698419 13 H 4.226005 2.494540 2.600690 3.667543 4.411606 14 H 2.585987 4.184266 4.208923 2.555372 2.473975 15 C 3.489923 3.395347 2.982156 3.034969 3.886190 16 H 4.522942 4.312550 3.820576 3.851161 4.807280 17 C 2.999998 3.841457 3.468618 2.688225 3.359571 18 H 3.843478 4.939246 4.500433 3.352429 4.028806 19 C 4.847685 4.664568 5.352742 1.490050 2.247184 20 C 5.362654 4.055548 4.858431 2.331492 3.346718 21 O 5.445305 5.722343 6.297040 2.503498 2.925578 22 O 6.316520 4.732987 5.461252 3.539969 4.532001 23 O 5.661843 4.996906 5.656693 2.361854 3.341594 11 12 13 14 15 11 C 0.000000 12 H 1.093002 0.000000 13 H 2.570916 2.512804 0.000000 14 H 3.671008 4.399865 4.889707 0.000000 15 C 2.710425 3.387016 2.164624 3.394521 0.000000 16 H 3.380809 4.067127 2.504172 4.307763 1.100456 17 C 3.049453 3.897585 3.392985 2.166631 1.396326 18 H 3.860730 4.815575 4.303676 2.508708 2.169950 19 C 2.329286 3.347351 4.459344 2.974465 3.388904 20 C 1.488364 2.249021 2.970269 4.479408 2.909795 21 O 3.537777 4.532895 5.602562 3.136345 4.262435 22 O 2.502450 2.927875 3.137138 5.629542 3.506534 23 O 2.359559 3.343535 4.111769 4.133049 3.311818 16 17 18 19 20 16 H 0.000000 17 C 2.171171 0.000000 18 H 2.506717 1.100592 0.000000 19 C 3.888835 2.884104 3.065328 0.000000 20 C 3.102566 3.415102 3.914227 2.278640 0.000000 21 O 4.692994 3.463638 3.301195 1.220636 3.406423 22 O 3.364999 4.303292 4.737776 3.406580 1.220723 23 O 3.453306 3.316643 3.454536 1.408703 1.408865 21 22 23 21 O 0.000000 22 O 4.438699 0.000000 23 O 2.234763 2.235196 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 2.404629 0.740176 -0.536311 2 6 0 1.315073 1.355280 0.276073 3 6 0 1.300474 -1.357188 0.317044 4 6 0 2.404300 -0.782872 -0.503169 5 1 0 2.335707 1.096768 -1.598690 6 1 0 3.385537 1.119194 -0.135031 7 1 0 2.360389 -1.191415 -1.548558 8 1 0 3.376945 -1.142173 -0.061931 9 6 0 -0.268636 0.699128 -1.016157 10 1 0 0.145496 1.340501 -1.798331 11 6 0 -0.281684 -0.710854 -1.016752 12 1 0 0.134021 -1.357889 -1.793403 13 1 0 1.145877 -2.445551 0.233249 14 1 0 1.183714 2.443426 0.157739 15 6 0 0.847009 -0.678513 1.447272 16 1 0 0.348259 -1.219263 2.265711 17 6 0 0.855216 0.717624 1.425803 18 1 0 0.356303 1.287103 2.224602 19 6 0 -1.460967 1.141435 -0.239651 20 6 0 -1.478185 -1.137139 -0.240935 21 8 0 -1.943135 2.224882 0.049505 22 8 0 -1.977071 -2.213686 0.045986 23 8 0 -2.154245 0.007159 0.226426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591932 0.8552499 0.6490861 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 468.4660854133 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.002695 0.006687 0.007676 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514302333112E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244836 -0.000529646 -0.000142880 2 6 0.000622508 0.000074271 -0.002114610 3 6 -0.001139981 -0.000448549 -0.000297028 4 6 -0.000038024 0.000254350 0.000115570 5 1 0.000330265 0.000195656 0.000029928 6 1 0.000013269 -0.000079181 0.000188280 7 1 -0.000094991 0.000466187 0.000455937 8 1 -0.000475693 0.000072816 -0.000129573 9 6 -0.000839562 0.000580569 -0.000184502 10 1 -0.000138002 -0.000230891 -0.000702838 11 6 0.002279347 -0.000115108 0.000983395 12 1 0.000182576 0.000094253 0.000275490 13 1 -0.000161706 0.000061693 -0.000351882 14 1 -0.000483028 0.000099852 0.000202195 15 6 0.000180455 0.000070815 -0.000267599 16 1 -0.000005302 -0.000086592 0.000017979 17 6 -0.000469555 -0.001179089 0.001420665 18 1 0.000378877 0.000322174 0.000186601 19 6 -0.000174674 0.000305353 0.000186854 20 6 0.000185983 -0.000343653 -0.000072862 21 8 0.000135447 -0.000072305 0.000224199 22 8 0.000202317 0.000333996 0.000277195 23 8 -0.000245690 0.000153029 -0.000300515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279347 RMS 0.000551190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003439392 RMS 0.000679796 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 --- -0.15519 0.00359 0.00563 0.00897 0.01038 Eigenvalues --- 0.01316 0.01495 0.01816 0.02041 0.02234 Eigenvalues --- 0.02589 0.02658 0.02900 0.03200 0.03451 Eigenvalues --- 0.03608 0.03989 0.04174 0.04421 0.04890 Eigenvalues --- 0.05413 0.05582 0.06519 0.07740 0.08386 Eigenvalues --- 0.08689 0.09173 0.09832 0.10113 0.10477 Eigenvalues --- 0.11749 0.12394 0.13084 0.14115 0.16763 Eigenvalues --- 0.17557 0.18736 0.20722 0.23886 0.26090 Eigenvalues --- 0.28690 0.29559 0.30284 0.31358 0.31593 Eigenvalues --- 0.32132 0.32236 0.32530 0.34968 0.35632 Eigenvalues --- 0.36225 0.37051 0.38971 0.40570 0.41389 Eigenvalues --- 0.42812 0.45157 0.49529 0.53570 0.67290 Eigenvalues --- 0.78758 1.19042 1.20368 Eigenvectors required to have negative eigenvalues: R5 D34 D49 D36 D27 1 0.63998 0.19067 0.17238 0.17215 0.17162 D35 D44 D38 A21 D50 1 0.16952 -0.15978 -0.15593 -0.15537 0.15058 RFO step: Lambda0=1.134620092D-04 Lambda=-2.89251635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01441275 RMS(Int)= 0.00012142 Iteration 2 RMS(Cart)= 0.00016070 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81908 -0.00063 0.00000 -0.00269 -0.00270 2.81638 R2 2.87882 -0.00046 0.00000 -0.00175 -0.00175 2.87707 R3 2.12168 -0.00001 0.00000 -0.00081 -0.00081 2.12087 R4 2.12698 0.00004 0.00000 0.00144 0.00144 2.12842 R5 4.05677 -0.00181 0.00000 0.02704 0.02704 4.08380 R6 2.08326 0.00016 0.00000 -0.00047 -0.00047 2.08279 R7 2.63205 0.00160 0.00000 0.00459 0.00459 2.63664 R8 2.81628 0.00011 0.00000 0.00128 0.00129 2.81756 R9 2.08338 -0.00005 0.00000 -0.00060 -0.00060 2.08278 R10 2.63456 -0.00021 0.00000 -0.00268 -0.00267 2.63189 R11 2.12262 -0.00061 0.00000 -0.00292 -0.00292 2.11970 R12 2.12947 -0.00049 0.00000 -0.00183 -0.00183 2.12763 R13 2.06548 0.00036 0.00000 -0.00005 -0.00005 2.06543 R14 2.66459 0.00006 0.00000 -0.00293 -0.00289 2.66170 R15 2.81579 -0.00001 0.00000 -0.00104 -0.00101 2.81477 R16 2.06547 -0.00016 0.00000 -0.00049 -0.00049 2.06499 R17 2.81260 0.00003 0.00000 0.00044 0.00043 2.81303 R18 2.07956 0.00006 0.00000 0.00029 0.00029 2.07985 R19 2.63867 -0.00012 0.00000 0.00232 0.00233 2.64101 R20 2.07982 0.00011 0.00000 -0.00025 -0.00025 2.07957 R21 2.30667 -0.00009 0.00000 -0.00013 -0.00013 2.30653 R22 2.66206 -0.00007 0.00000 0.00004 0.00003 2.66209 R23 2.30683 -0.00028 0.00000 -0.00024 -0.00024 2.30659 R24 2.66237 0.00044 0.00000 0.00046 0.00042 2.66279 A1 1.98256 -0.00058 0.00000 0.00044 0.00039 1.98294 A2 1.91718 0.00037 0.00000 0.00540 0.00539 1.92257 A3 1.87917 0.00001 0.00000 -0.00469 -0.00469 1.87449 A4 1.91570 -0.00025 0.00000 0.00488 0.00487 1.92057 A5 1.90614 0.00061 0.00000 -0.00486 -0.00486 1.90127 A6 1.85865 -0.00013 0.00000 -0.00160 -0.00159 1.85706 A7 1.65588 -0.00125 0.00000 0.00010 0.00011 1.65599 A8 2.02146 0.00026 0.00000 0.00654 0.00654 2.02800 A9 2.09658 0.00021 0.00000 -0.00480 -0.00482 2.09177 A10 1.72053 0.00150 0.00000 -0.00880 -0.00879 1.71174 A11 1.68443 -0.00064 0.00000 0.00848 0.00849 1.69292 A12 2.09573 -0.00031 0.00000 -0.00180 -0.00177 2.09396 A13 2.02914 0.00000 0.00000 0.00070 0.00066 2.02980 A14 2.09381 -0.00031 0.00000 -0.00040 -0.00044 2.09337 A15 2.09045 0.00026 0.00000 0.00529 0.00526 2.09570 A16 1.97949 0.00071 0.00000 0.00214 0.00212 1.98161 A17 1.90404 0.00014 0.00000 -0.00160 -0.00160 1.90244 A18 1.92101 -0.00023 0.00000 0.00210 0.00211 1.92312 A19 1.87646 -0.00022 0.00000 -0.00224 -0.00224 1.87422 A20 1.85688 0.00019 0.00000 0.00207 0.00208 1.85895 A21 1.54268 0.00160 0.00000 0.01182 0.01185 1.55453 A22 1.88885 -0.00344 0.00000 -0.01371 -0.01374 1.87511 A23 1.75779 0.00086 0.00000 -0.00974 -0.00978 1.74800 A24 2.20183 -0.00008 0.00000 -0.00356 -0.00356 2.19826 A25 2.09663 -0.00020 0.00000 0.00704 0.00707 2.10369 A26 1.86465 0.00073 0.00000 0.00195 0.00186 1.86651 A27 2.20029 0.00027 0.00000 0.00378 0.00376 2.20405 A28 1.86881 -0.00054 0.00000 -0.00036 -0.00034 1.86847 A29 2.10202 0.00021 0.00000 0.00116 0.00112 2.10314 A30 2.10731 -0.00007 0.00000 -0.00058 -0.00058 2.10673 A31 2.06276 -0.00010 0.00000 0.00054 0.00055 2.06331 A32 2.10066 0.00011 0.00000 -0.00040 -0.00041 2.10026 A33 2.06279 -0.00027 0.00000 -0.00021 -0.00023 2.06257 A34 2.10819 0.00004 0.00000 -0.00178 -0.00179 2.10640 A35 2.09848 0.00017 0.00000 0.00339 0.00339 2.10187 A36 2.35042 0.00031 0.00000 0.00166 0.00164 2.35207 A37 1.90415 -0.00049 0.00000 -0.00116 -0.00115 1.90300 A38 2.02853 0.00018 0.00000 -0.00041 -0.00043 2.02810 A39 2.35131 0.00007 0.00000 0.00149 0.00150 2.35281 A40 1.90292 0.00013 0.00000 -0.00050 -0.00054 1.90238 A41 2.02885 -0.00020 0.00000 -0.00090 -0.00089 2.02796 A42 1.88396 0.00018 0.00000 0.00050 0.00043 1.88440 A43 3.90050 0.00048 0.00000 0.00424 0.00423 3.90473 A44 2.16107 -0.00045 0.00000 -0.00009 -0.00009 2.16098 D1 -1.20495 0.00162 0.00000 0.00566 0.00565 -1.19930 D2 -2.98486 0.00052 0.00000 0.01428 0.01428 -2.97058 D3 0.54791 0.00015 0.00000 0.01473 0.01472 0.56263 D4 0.94805 0.00115 0.00000 0.01646 0.01646 0.96451 D5 -0.83186 0.00006 0.00000 0.02508 0.02509 -0.80677 D6 2.70091 -0.00031 0.00000 0.02553 0.02553 2.72644 D7 2.96526 0.00120 0.00000 0.01480 0.01480 2.98006 D8 1.18535 0.00011 0.00000 0.02343 0.02343 1.20878 D9 -1.56506 -0.00026 0.00000 0.02388 0.02387 -1.54119 D10 0.01671 0.00013 0.00000 -0.01608 -0.01609 0.00062 D11 -2.07415 -0.00014 0.00000 -0.01351 -0.01351 -2.08766 D12 -2.13710 0.00025 0.00000 -0.02717 -0.02718 -2.16428 D13 2.05523 -0.00002 0.00000 -0.02459 -0.02460 2.03063 D14 2.11449 0.00020 0.00000 -0.02521 -0.02522 2.08928 D15 0.02363 -0.00007 0.00000 -0.02264 -0.02263 0.00100 D16 -1.13317 -0.00004 0.00000 0.01037 0.01037 -1.12280 D17 1.09636 -0.00025 0.00000 0.00819 0.00813 1.10449 D18 3.04901 -0.00023 0.00000 0.00154 0.00160 3.05061 D19 0.90995 0.00022 0.00000 0.01558 0.01559 0.92554 D20 3.13948 0.00001 0.00000 0.01341 0.01335 -3.13035 D21 -1.19106 0.00003 0.00000 0.00675 0.00682 -1.18424 D22 3.03621 0.00009 0.00000 0.01382 0.01382 3.05002 D23 -1.01745 -0.00013 0.00000 0.01165 0.01158 -1.00587 D24 0.93520 -0.00010 0.00000 0.00499 0.00504 0.94024 D25 -0.58234 -0.00019 0.00000 -0.00715 -0.00715 -0.58949 D26 2.73609 0.00016 0.00000 -0.01649 -0.01647 2.71962 D27 1.15433 -0.00201 0.00000 -0.00291 -0.00292 1.15140 D28 -1.81043 -0.00166 0.00000 -0.01225 -0.01225 -1.82268 D29 2.96708 -0.00071 0.00000 -0.00850 -0.00851 2.95857 D30 0.00232 -0.00036 0.00000 -0.01784 -0.01783 -0.01551 D31 2.96070 -0.00049 0.00000 -0.00574 -0.00573 2.95498 D32 0.79964 -0.00004 0.00000 -0.00565 -0.00564 0.79400 D33 -1.21598 -0.00002 0.00000 -0.00796 -0.00796 -1.22394 D34 -0.57419 -0.00055 0.00000 0.01048 0.01047 -0.56372 D35 -2.73525 -0.00010 0.00000 0.01057 0.01056 -2.72469 D36 1.53232 -0.00009 0.00000 0.00825 0.00824 1.54056 D37 -2.71889 -0.00005 0.00000 -0.00626 -0.00626 -2.72515 D38 0.59098 0.00037 0.00000 -0.00326 -0.00326 0.58771 D39 0.01560 -0.00018 0.00000 0.00944 0.00945 0.02506 D40 -2.95772 0.00024 0.00000 0.01243 0.01245 -2.94526 D41 -1.75943 0.00032 0.00000 -0.00690 -0.00690 -1.76633 D42 1.87852 0.00040 0.00000 -0.01641 -0.01641 1.86210 D43 0.01672 -0.00039 0.00000 -0.00407 -0.00404 0.01268 D44 -2.62852 -0.00031 0.00000 -0.01358 -0.01355 -2.64207 D45 2.64395 0.00048 0.00000 0.00909 0.00909 2.65304 D46 -0.00129 0.00056 0.00000 -0.00042 -0.00042 -0.00171 D47 1.20005 0.00198 0.00000 0.00042 0.00041 1.20046 D48 -1.95636 0.00239 0.00000 0.00847 0.00848 -1.94788 D49 -0.44754 -0.00038 0.00000 -0.00937 -0.00934 -0.45689 D50 2.67923 0.00004 0.00000 -0.00132 -0.00127 2.67796 D51 -3.11195 -0.00120 0.00000 -0.01795 -0.01797 -3.12993 D52 0.01482 -0.00078 0.00000 -0.00990 -0.00990 0.00492 D53 3.11186 0.00008 0.00000 0.01776 0.01776 3.12961 D54 -0.01263 -0.00017 0.00000 0.01060 0.01060 -0.00203 D55 0.43308 0.00012 0.00000 0.00797 0.00797 0.44106 D56 -2.69141 -0.00013 0.00000 0.00081 0.00082 -2.69059 D57 0.00079 -0.00037 0.00000 0.00100 0.00101 0.00180 D58 2.96657 -0.00073 0.00000 0.00975 0.00976 2.97634 D59 -2.97319 0.00007 0.00000 0.00401 0.00401 -2.96918 D60 -0.00741 -0.00030 0.00000 0.01275 0.01277 0.00536 D61 -0.02274 0.00068 0.00000 0.01655 0.01655 -0.00619 D62 3.10710 0.00101 0.00000 0.02296 0.02296 3.13007 D63 0.02192 -0.00031 0.00000 -0.01679 -0.01680 0.00512 D64 -3.10613 -0.00051 0.00000 -0.02248 -0.02248 -3.12861 Item Value Threshold Converged? Maximum Force 0.003439 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.077255 0.001800 NO RMS Displacement 0.014432 0.001200 NO Predicted change in Energy=-8.978734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.392928 0.936447 -0.528154 2 6 0 1.248885 1.496382 0.245682 3 6 0 1.495952 -1.198080 0.468498 4 6 0 2.532372 -0.574484 -0.403289 5 1 0 2.307789 1.226813 -1.608909 6 1 0 3.331875 1.423372 -0.141032 7 1 0 2.516471 -1.045556 -1.421150 8 1 0 3.537197 -0.814131 0.044525 9 6 0 -0.272247 0.605271 -1.004214 10 1 0 0.079666 1.217633 -1.838341 11 6 0 -0.144029 -0.792983 -0.893082 12 1 0 0.333155 -1.458150 -1.616917 13 1 0 1.438332 -2.298540 0.447978 14 1 0 1.004730 2.554340 0.056245 15 6 0 0.985974 -0.492626 1.555683 16 1 0 0.543527 -1.023257 2.412429 17 6 0 0.859337 0.894591 1.442688 18 1 0 0.320881 1.469524 2.211145 19 6 0 -1.494634 0.990760 -0.245385 20 6 0 -1.284380 -1.271496 -0.064513 21 8 0 -2.071361 2.042993 -0.021846 22 8 0 -1.663070 -2.362994 0.329292 23 8 0 -2.074274 -0.166557 0.310603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490364 0.000000 3 C 2.520731 2.714924 0.000000 4 C 1.522480 2.521307 1.490990 0.000000 5 H 1.122316 2.152545 3.294663 2.179134 0.000000 6 H 1.126313 2.119841 3.257936 2.167813 1.800569 7 H 2.177392 3.293410 2.153018 1.121696 2.289643 8 H 2.168371 3.258114 2.119871 1.125896 2.900128 9 C 2.727539 2.161056 2.923607 3.101422 2.721866 10 H 2.673357 2.405811 3.628090 3.359587 2.239923 11 C 3.091966 2.911732 2.169687 2.729609 3.256286 12 H 3.340982 3.610692 2.401809 2.662764 3.332907 13 H 3.511300 3.805029 1.102159 2.212228 4.173111 14 H 2.210474 1.102168 3.806824 3.512037 2.496603 15 C 2.892083 2.396117 1.392736 2.497122 3.836444 16 H 3.988452 3.397191 2.171761 3.476374 4.934227 17 C 2.497573 1.395250 2.394493 2.892207 3.394205 18 H 3.475818 2.173697 3.396133 3.987973 4.312717 19 C 3.898211 2.832613 3.774155 4.323390 4.046398 20 C 4.314229 3.764943 2.831914 3.894637 4.640085 21 O 4.627167 3.375558 4.844658 5.309524 4.728835 22 O 5.298362 4.835416 3.369840 4.619219 5.693071 23 O 4.677182 3.716580 3.719608 4.679449 4.982819 6 7 8 9 10 6 H 0.000000 7 H 2.898136 0.000000 8 H 2.254553 1.801011 0.000000 9 C 3.795269 3.267416 4.198383 0.000000 10 H 3.674242 3.351730 4.430324 1.092977 0.000000 11 C 4.190432 2.724134 3.798813 1.408511 2.232965 12 H 4.412905 2.230566 3.666202 2.235984 2.696869 13 H 4.217235 2.495193 2.602207 3.669749 4.408708 14 H 2.594920 4.174602 4.214276 2.560101 2.496395 15 C 3.471763 3.392592 2.982566 3.056398 3.907144 16 H 4.503448 4.311534 3.822664 3.871827 4.827608 17 C 2.983492 3.835600 3.470666 2.711369 3.387831 18 H 3.821120 4.933539 4.500446 3.381903 4.064477 19 C 4.846982 4.649512 5.353597 1.489514 2.251089 20 C 5.345838 4.042027 4.844448 2.330172 3.347066 21 O 5.439954 5.704857 6.294719 2.503778 2.933904 22 O 6.285479 4.718924 5.433493 3.538816 4.533944 23 O 5.653167 4.984631 5.654977 2.360459 3.342664 11 12 13 14 15 11 C 0.000000 12 H 1.092745 0.000000 13 H 2.563008 2.488265 0.000000 14 H 3.664074 4.398928 4.887935 0.000000 15 C 2.713590 3.379911 2.166325 3.395978 0.000000 16 H 3.384104 4.058204 2.507207 4.308540 1.100610 17 C 3.051307 3.895311 3.394226 2.167517 1.397561 18 H 3.869277 4.819283 4.307640 2.507603 2.173019 19 C 2.329245 3.349489 4.461226 2.963543 3.405539 20 C 1.488591 2.249716 2.954764 4.460003 2.895890 21 O 3.537855 4.536955 5.602463 3.119281 4.273788 22 O 2.503321 2.931107 3.104341 5.601061 3.466951 23 O 2.359473 3.343541 4.111281 4.116825 3.319890 16 17 18 19 20 16 H 0.000000 17 C 2.172159 0.000000 18 H 2.510785 1.100459 0.000000 19 C 3.908240 2.898279 3.091900 0.000000 20 C 3.088383 3.399869 3.907514 2.279193 0.000000 21 O 4.707996 3.471697 3.322339 1.220565 3.406904 22 O 3.317141 4.267792 4.708038 3.406800 1.220597 23 O 3.464750 3.318694 3.467793 1.408718 1.409090 21 22 23 21 O 0.000000 22 O 4.438775 0.000000 23 O 2.234422 2.234676 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 2.396634 0.767708 -0.519279 2 6 0 1.297896 1.360387 0.294779 3 6 0 1.309810 -1.354508 0.298704 4 6 0 2.404213 -0.754753 -0.517156 5 1 0 2.346943 1.150594 -1.573092 6 1 0 3.370377 1.138640 -0.091711 7 1 0 2.357309 -1.139023 -1.569932 8 1 0 3.380421 -1.115888 -0.087924 9 6 0 -0.282593 0.708146 -1.026887 10 1 0 0.128558 1.353007 -1.807724 11 6 0 -0.276362 -0.700349 -1.029330 12 1 0 0.148492 -1.343785 -1.803655 13 1 0 1.157789 -2.440585 0.188783 14 1 0 1.147579 2.447339 0.191280 15 6 0 0.852357 -0.697541 1.438372 16 1 0 0.357843 -1.255228 2.248177 17 6 0 0.846768 0.700009 1.438067 18 1 0 0.352681 1.255552 2.249398 19 6 0 -1.474269 1.135603 -0.242131 20 6 0 -1.461401 -1.143552 -0.245011 21 8 0 -1.960264 2.212366 0.064739 22 8 0 -1.936387 -2.226340 0.058001 23 8 0 -2.156638 -0.008216 0.216715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567381 0.8574545 0.6509165 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 468.5317317409 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004406 -0.000130 -0.004302 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) = -0.514837386386E-01 A.U. after 14 cycles NFock= 13 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 0.000261967 0.000364946 0.000179605 2 6 -0.000495793 -0.000972619 0.001999677 3 6 0.000082411 0.000386880 -0.000526737 4 6 -0.000481426 -0.000161766 0.000687017 5 1 -0.000163612 -0.000088377 -0.000021364 6 1 -0.000009109 0.000160795 -0.000055945 7 1 -0.000062123 -0.000285799 -0.000275326 8 1 0.000203842 -0.000188722 -0.000026283 9 6 -0.000099039 -0.000922533 -0.000102090 10 1 0.000301342 0.000315923 0.000356321 11 6 0.000073512 0.000087979 0.000131681 12 1 0.000054607 0.000107740 -0.000072084 13 1 0.000146127 -0.000052627 0.000179727 14 1 -0.000229443 0.000008484 0.000009822 15 6 -0.000234296 0.000214192 -0.000546730 16 1 0.000023858 0.000041432 0.000066692 17 6 0.000799908 0.000844192 -0.002198233 18 1 -0.000088609 -0.000088083 -0.000033334 19 6 0.000152020 0.000263583 0.000300200 20 6 -0.000190180 0.000004026 0.000031704 21 8 -0.000035906 0.000013974 -0.000166641 22 8 0.000002942 -0.000036031 -0.000046434 23 8 -0.000013000 -0.000017589 0.000128755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002198233 RMS 0.000468078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566073 RMS 0.000271919 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 20 21 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 --- -0.15789 0.00317 0.00433 0.00884 0.01035 Eigenvalues --- 0.01308 0.01499 0.01703 0.01998 0.02215 Eigenvalues --- 0.02626 0.02648 0.02940 0.03218 0.03465 Eigenvalues --- 0.03624 0.04002 0.04161 0.04439 0.04984 Eigenvalues --- 0.05540 0.05555 0.06472 0.07715 0.08372 Eigenvalues --- 0.08690 0.09183 0.09857 0.10128 0.10461 Eigenvalues --- 0.11759 0.12359 0.13074 0.14205 0.16744 Eigenvalues --- 0.17660 0.18785 0.20700 0.24366 0.26090 Eigenvalues --- 0.28830 0.29585 0.30307 0.31386 0.31594 Eigenvalues --- 0.32187 0.32252 0.32541 0.35077 0.35681 Eigenvalues --- 0.36246 0.37060 0.39038 0.40660 0.41408 Eigenvalues --- 0.42827 0.45251 0.49525 0.53668 0.67289 Eigenvalues --- 0.78803 1.19042 1.20369 Eigenvectors required to have negative eigenvalues: R5 D34 D49 D35 D36 1 0.63587 0.19723 0.18282 0.17132 0.17075 D27 D38 D44 D50 A21 1 0.16806 -0.16681 -0.16171 0.15508 -0.14596 RFO step: Lambda0=1.805033434D-07 Lambda=-4.55632177D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438277 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81638 0.00009 0.00000 0.00071 0.00071 2.81709 R2 2.87707 0.00028 0.00000 0.00152 0.00152 2.87859 R3 2.12087 0.00001 0.00000 -0.00006 -0.00006 2.12081 R4 2.12842 0.00004 0.00000 -0.00025 -0.00025 2.12817 R5 4.08380 -0.00042 0.00000 -0.00931 -0.00931 4.07450 R6 2.08279 0.00006 0.00000 0.00024 0.00024 2.08304 R7 2.63664 -0.00257 0.00000 -0.00693 -0.00693 2.62971 R8 2.81756 -0.00074 0.00000 -0.00155 -0.00154 2.81602 R9 2.08278 0.00004 0.00000 0.00035 0.00035 2.08313 R10 2.63189 -0.00032 0.00000 -0.00081 -0.00081 2.63108 R11 2.11970 0.00037 0.00000 0.00166 0.00166 2.12135 R12 2.12763 0.00021 0.00000 0.00052 0.00052 2.12816 R13 2.06543 0.00000 0.00000 0.00008 0.00008 2.06551 R14 2.66170 -0.00019 0.00000 -0.00140 -0.00140 2.66030 R15 2.81477 0.00007 0.00000 0.00027 0.00027 2.81504 R16 2.06499 0.00001 0.00000 0.00017 0.00017 2.06516 R17 2.81303 0.00017 0.00000 0.00056 0.00056 2.81359 R18 2.07985 0.00002 0.00000 0.00007 0.00007 2.07992 R19 2.64101 -0.00030 0.00000 0.00015 0.00015 2.64115 R20 2.07957 -0.00003 0.00000 0.00034 0.00034 2.07991 R21 2.30653 0.00000 0.00000 -0.00005 -0.00005 2.30648 R22 2.66209 0.00007 0.00000 0.00020 0.00020 2.66229 R23 2.30659 0.00002 0.00000 -0.00011 -0.00011 2.30649 R24 2.66279 0.00005 0.00000 0.00021 0.00021 2.66301 A1 1.98294 -0.00012 0.00000 -0.00122 -0.00122 1.98172 A2 1.92257 0.00008 0.00000 -0.00047 -0.00047 1.92210 A3 1.87449 -0.00011 0.00000 0.00035 0.00035 1.87484 A4 1.92057 -0.00010 0.00000 -0.00098 -0.00098 1.91959 A5 1.90127 0.00025 0.00000 0.00156 0.00156 1.90284 A6 1.85706 0.00001 0.00000 0.00097 0.00097 1.85803 A7 1.65599 0.00017 0.00000 0.00189 0.00190 1.65789 A8 2.02800 -0.00007 0.00000 0.00254 0.00254 2.03054 A9 2.09177 0.00021 0.00000 0.00067 0.00067 2.09243 A10 1.71174 0.00009 0.00000 -0.00335 -0.00336 1.70838 A11 1.69292 -0.00040 0.00000 -0.00402 -0.00402 1.68890 A12 2.09396 -0.00008 0.00000 -0.00099 -0.00100 2.09295 A13 2.02980 0.00006 0.00000 0.00084 0.00084 2.03063 A14 2.09337 -0.00013 0.00000 -0.00035 -0.00035 2.09301 A15 2.09570 0.00004 0.00000 -0.00112 -0.00112 2.09458 A16 1.98161 -0.00025 0.00000 0.00043 0.00043 1.98204 A17 1.90244 0.00003 0.00000 0.00093 0.00093 1.90337 A18 1.92312 -0.00006 0.00000 -0.00142 -0.00142 1.92169 A19 1.87422 0.00019 0.00000 0.00068 0.00068 1.87490 A20 1.85895 -0.00016 0.00000 -0.00059 -0.00059 1.85836 A21 1.55453 -0.00029 0.00000 -0.00432 -0.00433 1.55020 A22 1.87511 0.00022 0.00000 0.00471 0.00471 1.87982 A23 1.74800 -0.00014 0.00000 -0.00279 -0.00279 1.74521 A24 2.19826 0.00012 0.00000 0.00298 0.00299 2.20125 A25 2.10369 -0.00006 0.00000 -0.00264 -0.00265 2.10104 A26 1.86651 0.00004 0.00000 0.00078 0.00078 1.86730 A27 2.20405 -0.00015 0.00000 -0.00197 -0.00197 2.20208 A28 1.86847 0.00000 0.00000 -0.00033 -0.00034 1.86813 A29 2.10314 0.00014 0.00000 0.00081 0.00081 2.10395 A30 2.10673 -0.00001 0.00000 0.00100 0.00100 2.10773 A31 2.06331 0.00014 0.00000 0.00014 0.00014 2.06344 A32 2.10026 -0.00013 0.00000 -0.00090 -0.00090 2.09935 A33 2.06257 0.00017 0.00000 0.00101 0.00101 2.06358 A34 2.10640 -0.00002 0.00000 0.00150 0.00150 2.10790 A35 2.10187 -0.00016 0.00000 -0.00262 -0.00262 2.09925 A36 2.35207 -0.00009 0.00000 -0.00022 -0.00022 2.35184 A37 1.90300 0.00002 0.00000 -0.00040 -0.00040 1.90260 A38 2.02810 0.00007 0.00000 0.00062 0.00062 2.02872 A39 2.35281 -0.00005 0.00000 -0.00036 -0.00036 2.35244 A40 1.90238 0.00001 0.00000 0.00016 0.00016 1.90253 A41 2.02796 0.00004 0.00000 0.00022 0.00021 2.02818 A42 1.88440 -0.00007 0.00000 -0.00019 -0.00019 1.88421 A43 3.90473 -0.00031 0.00000 -0.00099 -0.00099 3.90374 A44 2.16098 0.00011 0.00000 -0.00084 -0.00084 2.16013 D1 -1.19930 0.00032 0.00000 0.00430 0.00430 -1.19500 D2 -2.97058 0.00015 0.00000 0.00663 0.00664 -2.96394 D3 0.56263 0.00000 0.00000 0.00087 0.00087 0.56350 D4 0.96451 0.00016 0.00000 0.00175 0.00176 0.96626 D5 -0.80677 -0.00002 0.00000 0.00408 0.00409 -0.80268 D6 2.72644 -0.00016 0.00000 -0.00167 -0.00168 2.72476 D7 2.98006 0.00016 0.00000 0.00286 0.00286 2.98292 D8 1.20878 -0.00002 0.00000 0.00519 0.00519 1.21397 D9 -1.54119 -0.00017 0.00000 -0.00057 -0.00058 -1.54177 D10 0.00062 0.00017 0.00000 -0.00127 -0.00127 -0.00065 D11 -2.08766 0.00007 0.00000 -0.00306 -0.00306 -2.09072 D12 -2.16428 0.00024 0.00000 0.00100 0.00100 -2.16328 D13 2.03063 0.00014 0.00000 -0.00079 -0.00079 2.02984 D14 2.08928 0.00013 0.00000 -0.00052 -0.00052 2.08876 D15 0.00100 0.00003 0.00000 -0.00231 -0.00231 -0.00131 D16 -1.12280 0.00004 0.00000 -0.00085 -0.00085 -1.12364 D17 1.10449 0.00011 0.00000 0.00173 0.00173 1.10623 D18 3.05061 0.00017 0.00000 0.00294 0.00294 3.05354 D19 0.92554 0.00002 0.00000 0.00157 0.00157 0.92712 D20 -3.13035 0.00009 0.00000 0.00416 0.00415 -3.12620 D21 -1.18424 0.00015 0.00000 0.00536 0.00535 -1.17889 D22 3.05002 -0.00014 0.00000 -0.00120 -0.00119 3.04883 D23 -1.00587 -0.00007 0.00000 0.00138 0.00139 -1.00449 D24 0.94024 -0.00001 0.00000 0.00259 0.00259 0.94283 D25 -0.58949 -0.00006 0.00000 -0.00045 -0.00045 -0.58994 D26 2.71962 0.00007 0.00000 0.00055 0.00055 2.72016 D27 1.15140 -0.00006 0.00000 -0.00050 -0.00050 1.15090 D28 -1.82268 0.00008 0.00000 0.00049 0.00049 -1.82218 D29 2.95857 -0.00022 0.00000 -0.00723 -0.00723 2.95134 D30 -0.01551 -0.00009 0.00000 -0.00624 -0.00624 -0.02175 D31 2.95498 0.00018 0.00000 0.00442 0.00442 2.95940 D32 0.79400 0.00007 0.00000 0.00527 0.00527 0.79927 D33 -1.22394 0.00019 0.00000 0.00633 0.00633 -1.21760 D34 -0.56372 0.00014 0.00000 0.00241 0.00241 -0.56131 D35 -2.72469 0.00003 0.00000 0.00325 0.00325 -2.72144 D36 1.54056 0.00015 0.00000 0.00432 0.00432 1.54488 D37 -2.72515 0.00005 0.00000 0.00002 0.00002 -2.72513 D38 0.58771 0.00001 0.00000 -0.00143 -0.00143 0.58628 D39 0.02506 0.00001 0.00000 -0.00164 -0.00164 0.02342 D40 -2.94526 -0.00003 0.00000 -0.00309 -0.00309 -2.94835 D41 -1.76633 0.00004 0.00000 -0.00314 -0.00314 -1.76947 D42 1.86210 0.00003 0.00000 -0.00034 -0.00034 1.86176 D43 0.01268 -0.00011 0.00000 -0.00362 -0.00362 0.00906 D44 -2.64207 -0.00011 0.00000 -0.00083 -0.00083 -2.64290 D45 2.65304 0.00008 0.00000 -0.00227 -0.00227 2.65077 D46 -0.00171 0.00008 0.00000 0.00052 0.00052 -0.00118 D47 1.20046 -0.00015 0.00000 -0.00519 -0.00518 1.19528 D48 -1.94788 -0.00024 0.00000 -0.00607 -0.00606 -1.95394 D49 -0.45689 0.00029 0.00000 0.00222 0.00222 -0.45467 D50 2.67796 0.00020 0.00000 0.00134 0.00134 2.67930 D51 -3.12993 0.00005 0.00000 -0.00091 -0.00091 -3.13083 D52 0.00492 -0.00005 0.00000 -0.00179 -0.00179 0.00313 D53 3.12961 -0.00006 0.00000 0.00197 0.00197 3.13158 D54 -0.00203 -0.00009 0.00000 0.00090 0.00090 -0.00113 D55 0.44106 0.00003 0.00000 0.00548 0.00548 0.44654 D56 -2.69059 0.00000 0.00000 0.00441 0.00442 -2.68617 D57 0.00180 0.00009 0.00000 0.00043 0.00043 0.00223 D58 2.97634 -0.00003 0.00000 -0.00015 -0.00015 2.97619 D59 -2.96918 0.00003 0.00000 -0.00121 -0.00121 -2.97038 D60 0.00536 -0.00008 0.00000 -0.00179 -0.00179 0.00357 D61 -0.00619 -0.00001 0.00000 0.00236 0.00235 -0.00383 D62 3.13007 -0.00009 0.00000 0.00166 0.00166 3.13172 D63 0.00512 0.00007 0.00000 -0.00202 -0.00203 0.00309 D64 -3.12861 0.00004 0.00000 -0.00286 -0.00286 -3.13147 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.017103 0.001800 NO RMS Displacement 0.004384 0.001200 NO Predicted change in Energy=-2.271536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394565 0.938479 -0.527373 2 6 0 1.247471 1.495994 0.244414 3 6 0 1.496686 -1.197984 0.465193 4 6 0 2.533802 -0.573374 -0.403639 5 1 0 2.310325 1.228717 -1.608198 6 1 0 3.331863 1.426540 -0.138081 7 1 0 2.517941 -1.043943 -1.422697 8 1 0 3.538632 -0.814650 0.043983 9 6 0 -0.268676 0.601763 -1.000797 10 1 0 0.084372 1.216221 -1.832957 11 6 0 -0.144049 -0.796098 -0.890040 12 1 0 0.329846 -1.460943 -1.616466 13 1 0 1.441600 -2.298805 0.447140 14 1 0 0.996539 2.552185 0.053230 15 6 0 0.983051 -0.492728 1.550234 16 1 0 0.539019 -1.022461 2.406766 17 6 0 0.856178 0.894503 1.436723 18 1 0 0.314243 1.466900 2.204888 19 6 0 -1.489669 0.991387 -0.241557 20 6 0 -1.286055 -1.271558 -0.061458 21 8 0 -2.062311 2.045725 -0.017572 22 8 0 -1.666531 -2.361978 0.333434 23 8 0 -2.073765 -0.164616 0.312766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490740 0.000000 3 C 2.521081 2.714474 0.000000 4 C 1.523284 2.521290 1.490173 0.000000 5 H 1.122282 2.152503 3.293909 2.179091 0.000000 6 H 1.126179 2.120334 3.258825 2.169581 1.801088 7 H 2.178721 3.293120 2.151934 1.122572 2.289651 8 H 2.169976 3.260163 2.119884 1.126172 2.900653 9 C 2.725868 2.156131 2.916284 3.097002 2.722729 10 H 2.668086 2.397195 3.620015 3.353403 2.237307 11 C 3.095940 2.911529 2.165682 2.730764 3.261836 12 H 3.347598 3.612256 2.400826 2.667611 3.340155 13 H 3.512524 3.805166 1.102347 2.212203 4.174028 14 H 2.212607 1.102297 3.805737 3.512980 2.497588 15 C 2.890879 2.393763 1.392308 2.495787 3.834153 16 H 3.987168 3.394155 2.172013 3.475516 4.932065 17 C 2.495244 1.391583 2.394290 2.890677 3.390839 18 H 3.474510 2.171456 3.395043 3.986674 4.310534 19 C 3.895095 2.825373 3.769769 4.320077 4.045243 20 C 4.318368 3.764526 2.833093 3.898185 4.645183 21 O 4.620567 3.365338 4.839542 5.304053 4.724144 22 O 5.303443 4.835626 3.373156 4.624410 5.698983 23 O 4.678528 3.713881 3.720108 4.680811 4.985151 6 7 8 9 10 6 H 0.000000 7 H 2.901034 0.000000 8 H 2.258060 1.801537 0.000000 9 C 3.793206 3.263676 4.194446 0.000000 10 H 3.669201 3.346478 4.424845 1.093020 0.000000 11 C 4.193748 2.726048 3.799326 1.407769 2.233987 12 H 4.419874 2.235887 3.670298 2.234286 2.697098 13 H 4.218267 2.495892 2.600537 3.665360 4.404126 14 H 2.599503 4.174346 4.218756 2.552624 2.484864 15 C 3.471443 3.390877 2.983860 3.045076 3.895397 16 H 4.502647 4.310612 3.824082 3.860305 4.815979 17 C 2.981960 3.833446 3.472245 2.700461 3.374906 18 H 3.820623 4.931531 4.502406 3.371153 4.052145 19 C 4.842234 4.647430 5.350431 1.489657 2.249602 20 C 5.348903 4.046624 4.847420 2.329538 3.347436 21 O 5.430932 5.700801 6.289363 2.503774 2.931202 22 O 6.289605 4.725570 5.437989 3.538069 4.534581 23 O 5.652951 4.986864 5.656305 2.360325 3.341915 11 12 13 14 15 11 C 0.000000 12 H 1.092837 0.000000 13 H 2.561340 2.489273 0.000000 14 H 3.660833 4.397450 4.887265 0.000000 15 C 2.705056 3.375220 2.165410 3.393038 0.000000 16 H 3.374426 4.052458 2.506759 4.304248 1.100648 17 C 3.045063 3.891929 3.393996 2.163715 1.397638 18 H 3.861317 4.814069 4.305943 2.504597 2.171639 19 C 2.329448 3.348871 4.460046 2.950291 3.395211 20 C 1.488888 2.250567 2.958718 4.454706 2.890150 21 O 3.537921 4.536034 5.600740 3.101302 4.263331 22 O 2.503362 2.932490 3.110852 5.596379 3.463377 23 O 2.359940 3.343614 4.114683 4.107936 3.314077 16 17 18 19 20 16 H 0.000000 17 C 2.171710 0.000000 18 H 2.507627 1.100641 0.000000 19 C 3.896765 2.886002 3.076573 0.000000 20 C 3.079785 3.394926 3.898260 2.279214 0.000000 21 O 4.696605 3.458014 3.304902 1.220539 3.407179 22 O 3.310206 4.264501 4.699586 3.406898 1.220540 23 O 3.456498 3.312035 3.456089 1.408825 1.409203 21 22 23 21 O 0.000000 22 O 4.439334 0.000000 23 O 2.234918 2.234875 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 2.400906 0.762841 -0.514299 2 6 0 1.298575 1.357126 0.294401 3 6 0 1.305859 -1.357334 0.299076 4 6 0 2.404376 -0.760438 -0.511843 5 1 0 2.355472 1.144593 -1.568679 6 1 0 3.373031 1.132856 -0.082626 7 1 0 2.359013 -1.145052 -1.565494 8 1 0 3.378553 -1.125196 -0.080342 9 6 0 -0.275889 0.703619 -1.025785 10 1 0 0.139957 1.348486 -1.804188 11 6 0 -0.276732 -0.704149 -1.027171 12 1 0 0.145055 -1.348607 -1.802452 13 1 0 1.153824 -2.443915 0.192332 14 1 0 1.144343 2.443338 0.187560 15 6 0 0.843821 -0.697778 1.434870 16 1 0 0.344561 -1.252358 2.243948 17 6 0 0.841519 0.699857 1.432644 18 1 0 0.343291 1.255268 2.241778 19 6 0 -1.466529 1.138803 -0.243436 20 6 0 -1.466050 -1.140411 -0.244874 21 8 0 -1.946265 2.218780 0.061881 22 8 0 -1.946145 -2.220554 0.059290 23 8 0 -2.157121 -0.001004 0.213411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586391 0.8590963 0.6513034 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 468.7232224206 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000538 0.000812 0.001543 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514922593893E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 0.000150942 -0.000056491 0.000137063 2 6 0.000550938 0.000764510 -0.001429104 3 6 -0.000250123 -0.000275047 -0.000451088 4 6 0.000075359 0.000133211 -0.000246795 5 1 -0.000065348 -0.000038069 -0.000014740 6 1 -0.000013513 0.000031963 -0.000066955 7 1 -0.000001263 0.000032002 0.000113609 8 1 0.000004414 -0.000017276 -0.000081775 9 6 -0.000563849 0.000682558 -0.000464296 10 1 0.000165612 0.000024116 -0.000035456 11 6 0.000328013 -0.000737721 0.000005030 12 1 0.000001720 -0.000038869 -0.000001497 13 1 0.000178603 0.000002051 0.000058371 14 1 0.000226982 0.000207020 -0.000066290 15 6 -0.000178180 0.000442685 0.000622424 16 1 0.000020237 -0.000027284 0.000005143 17 6 -0.000324245 -0.001061607 0.001839154 18 1 -0.000113430 0.000017784 -0.000012767 19 6 -0.000044015 -0.000061301 0.000101721 20 6 -0.000120681 0.000033637 0.000015467 21 8 -0.000092949 0.000013579 -0.000102037 22 8 -0.000070651 -0.000064926 -0.000054174 23 8 0.000135430 -0.000006526 0.000128993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839154 RMS 0.000391808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023451 RMS 0.000220914 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 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 --- -0.16142 -0.01155 0.00422 0.00833 0.01030 Eigenvalues --- 0.01317 0.01476 0.01562 0.01962 0.02224 Eigenvalues --- 0.02616 0.02787 0.02927 0.03224 0.03464 Eigenvalues --- 0.03605 0.03941 0.04161 0.04440 0.05034 Eigenvalues --- 0.05256 0.05804 0.06543 0.07671 0.08366 Eigenvalues --- 0.08691 0.09166 0.09886 0.10155 0.10638 Eigenvalues --- 0.11837 0.12674 0.13072 0.14231 0.16747 Eigenvalues --- 0.17758 0.18792 0.20702 0.25046 0.26116 Eigenvalues --- 0.28938 0.29741 0.30330 0.31404 0.31599 Eigenvalues --- 0.32256 0.32493 0.32552 0.35451 0.35835 Eigenvalues --- 0.36497 0.37090 0.39437 0.41350 0.42386 Eigenvalues --- 0.43266 0.46902 0.49629 0.54111 0.67390 Eigenvalues --- 0.79038 1.19042 1.20375 Eigenvectors required to have negative eigenvalues: R5 D34 D49 D38 D27 1 0.63638 0.19709 0.18528 -0.17063 0.16919 D35 D36 D44 D50 A21 1 0.16916 0.16496 -0.15954 0.15482 -0.13931 RFO step: Lambda0=1.575658281D-07 Lambda=-1.15505728D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07768277 RMS(Int)= 0.00282854 Iteration 2 RMS(Cart)= 0.00397865 RMS(Int)= 0.00065883 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00065880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81709 -0.00008 0.00000 -0.01000 -0.01058 2.80651 R2 2.87859 -0.00006 0.00000 -0.00418 -0.00467 2.87392 R3 2.12081 0.00001 0.00000 0.00287 0.00287 2.12368 R4 2.12817 -0.00002 0.00000 -0.00387 -0.00387 2.12430 R5 4.07450 0.00048 0.00000 0.01085 0.01085 4.08535 R6 2.08304 0.00016 0.00000 -0.00102 -0.00102 2.08202 R7 2.62971 0.00202 0.00000 0.06762 0.06726 2.69697 R8 2.81602 0.00032 0.00000 0.01226 0.01250 2.82851 R9 2.08313 -0.00001 0.00000 0.00045 0.00045 2.08359 R10 2.63108 0.00065 0.00000 0.01754 0.01834 2.64942 R11 2.12135 -0.00012 0.00000 -0.00474 -0.00474 2.11661 R12 2.12816 -0.00002 0.00000 0.00195 0.00195 2.13011 R13 2.06551 0.00009 0.00000 0.00048 0.00048 2.06599 R14 2.66030 0.00077 0.00000 0.01309 0.01312 2.67342 R15 2.81504 0.00006 0.00000 -0.00225 -0.00262 2.81243 R16 2.06516 0.00003 0.00000 0.00233 0.00233 2.06749 R17 2.81359 0.00010 0.00000 0.00658 0.00697 2.82056 R18 2.07992 0.00001 0.00000 0.00103 0.00103 2.08095 R19 2.64115 -0.00024 0.00000 -0.00931 -0.00885 2.63231 R20 2.07991 0.00006 0.00000 -0.00113 -0.00113 2.07878 R21 2.30648 0.00004 0.00000 0.00070 0.00070 2.30718 R22 2.66229 0.00005 0.00000 0.00160 0.00133 2.66362 R23 2.30649 0.00006 0.00000 0.00017 0.00017 2.30666 R24 2.66301 0.00002 0.00000 -0.00060 -0.00039 2.66262 A1 1.98172 -0.00002 0.00000 -0.00345 -0.00638 1.97534 A2 1.92210 -0.00011 0.00000 -0.01868 -0.01841 1.90368 A3 1.87484 0.00011 0.00000 0.01642 0.01741 1.89225 A4 1.91959 0.00004 0.00000 -0.01715 -0.01639 1.90320 A5 1.90284 -0.00001 0.00000 0.00927 0.00979 1.91262 A6 1.85803 0.00000 0.00000 0.01622 0.01604 1.87407 A7 1.65789 -0.00034 0.00000 -0.03525 -0.03491 1.62298 A8 2.03054 -0.00003 0.00000 0.02604 0.02525 2.05579 A9 2.09243 -0.00003 0.00000 -0.02601 -0.02677 2.06567 A10 1.70838 0.00007 0.00000 -0.04170 -0.04132 1.66706 A11 1.68890 0.00030 0.00000 0.03015 0.02950 1.71840 A12 2.09295 0.00004 0.00000 0.01730 0.01795 2.11090 A13 2.03063 -0.00016 0.00000 -0.02059 -0.02121 2.00942 A14 2.09301 0.00018 0.00000 0.00077 -0.00060 2.09241 A15 2.09458 -0.00005 0.00000 -0.00781 -0.00884 2.08575 A16 1.98204 0.00015 0.00000 0.01413 0.01257 1.99461 A17 1.90337 0.00000 0.00000 0.00907 0.00969 1.91306 A18 1.92169 -0.00008 0.00000 -0.00477 -0.00402 1.91768 A19 1.87490 -0.00007 0.00000 -0.01251 -0.01244 1.86246 A20 1.85836 0.00004 0.00000 0.00675 0.00661 1.86497 A21 1.55020 -0.00006 0.00000 -0.02516 -0.02683 1.52337 A22 1.87982 -0.00005 0.00000 0.06138 0.06134 1.94117 A23 1.74521 0.00014 0.00000 -0.06508 -0.06523 1.67999 A24 2.20125 -0.00002 0.00000 0.02429 0.02445 2.22570 A25 2.10104 0.00009 0.00000 -0.01947 -0.02098 2.08006 A26 1.86730 -0.00006 0.00000 0.00688 0.00779 1.87509 A27 2.20208 0.00007 0.00000 -0.02764 -0.02834 2.17374 A28 1.86813 -0.00012 0.00000 -0.01032 -0.01189 1.85624 A29 2.10395 0.00003 0.00000 -0.00119 -0.00283 2.10112 A30 2.10773 0.00003 0.00000 -0.00977 -0.01007 2.09766 A31 2.06344 -0.00014 0.00000 0.00994 0.00977 2.07321 A32 2.09935 0.00011 0.00000 0.00581 0.00558 2.10493 A33 2.06358 -0.00015 0.00000 -0.01280 -0.01390 2.04968 A34 2.10790 0.00007 0.00000 0.01091 0.01142 2.11932 A35 2.09925 0.00007 0.00000 0.00032 0.00086 2.10011 A36 2.35184 0.00000 0.00000 0.00116 0.00180 2.35364 A37 1.90260 0.00000 0.00000 -0.00315 -0.00443 1.89817 A38 2.02872 0.00000 0.00000 0.00201 0.00265 2.03137 A39 2.35244 -0.00001 0.00000 -0.00392 -0.00399 2.34846 A40 1.90253 0.00003 0.00000 0.00412 0.00380 1.90634 A41 2.02818 -0.00002 0.00000 0.00003 -0.00004 2.02814 A42 1.88421 0.00016 0.00000 0.00276 0.00162 1.88583 A43 3.90374 0.00007 0.00000 0.00936 0.00855 3.91229 A44 2.16013 0.00000 0.00000 -0.01009 -0.01023 2.14990 D1 -1.19500 -0.00010 0.00000 0.10640 0.10575 -1.08924 D2 -2.96394 0.00001 0.00000 0.16711 0.16716 -2.79678 D3 0.56350 0.00004 0.00000 0.11533 0.11485 0.67836 D4 0.96626 -0.00015 0.00000 0.06694 0.06639 1.03265 D5 -0.80268 -0.00004 0.00000 0.12765 0.12779 -0.67489 D6 2.72476 -0.00001 0.00000 0.07587 0.07549 2.80025 D7 2.98292 -0.00015 0.00000 0.08554 0.08527 3.06819 D8 1.21397 -0.00004 0.00000 0.14625 0.14668 1.36065 D9 -1.54177 -0.00001 0.00000 0.09447 0.09437 -1.44740 D10 -0.00065 -0.00016 0.00000 -0.12191 -0.12234 -0.12299 D11 -2.09072 -0.00016 0.00000 -0.12153 -0.12162 -2.21234 D12 -2.16328 -0.00003 0.00000 -0.08166 -0.08188 -2.24516 D13 2.02984 -0.00003 0.00000 -0.08128 -0.08116 1.94868 D14 2.08876 -0.00004 0.00000 -0.09685 -0.09747 1.99129 D15 -0.00131 -0.00004 0.00000 -0.09647 -0.09674 -0.09805 D16 -1.12364 0.00004 0.00000 0.02547 0.02518 -1.09846 D17 1.10623 -0.00002 0.00000 0.05534 0.05502 1.16125 D18 3.05354 -0.00004 0.00000 0.05539 0.05310 3.10665 D19 0.92712 -0.00005 0.00000 0.03791 0.03911 0.96623 D20 -3.12620 -0.00011 0.00000 0.06778 0.06895 -3.05725 D21 -1.17889 -0.00014 0.00000 0.06783 0.06703 -1.11185 D22 3.04883 0.00008 0.00000 0.05354 0.05466 3.10349 D23 -1.00449 0.00002 0.00000 0.08342 0.08450 -0.91999 D24 0.94283 0.00000 0.00000 0.08347 0.08258 1.02541 D25 -0.58994 0.00005 0.00000 -0.06052 -0.06021 -0.65015 D26 2.72016 0.00006 0.00000 -0.04998 -0.04972 2.67045 D27 1.15090 -0.00017 0.00000 -0.08940 -0.08963 1.06128 D28 -1.82218 -0.00016 0.00000 -0.07886 -0.07913 -1.90132 D29 2.95134 0.00010 0.00000 -0.11560 -0.11541 2.83593 D30 -0.02175 0.00011 0.00000 -0.10506 -0.10491 -0.12666 D31 2.95940 0.00002 0.00000 0.16392 0.16362 3.12302 D32 0.79927 0.00002 0.00000 0.17402 0.17385 0.97312 D33 -1.21760 0.00006 0.00000 0.17546 0.17494 -1.04266 D34 -0.56131 -0.00006 0.00000 0.08494 0.08493 -0.47638 D35 -2.72144 -0.00007 0.00000 0.09503 0.09517 -2.62627 D36 1.54488 -0.00003 0.00000 0.09648 0.09626 1.64113 D37 -2.72513 0.00000 0.00000 0.00787 0.00771 -2.71742 D38 0.58628 0.00002 0.00000 -0.03250 -0.03270 0.55358 D39 0.02342 -0.00011 0.00000 -0.07669 -0.07698 -0.05356 D40 -2.94835 -0.00009 0.00000 -0.11706 -0.11739 -3.06574 D41 -1.76947 0.00007 0.00000 -0.13112 -0.13079 -1.90026 D42 1.86176 0.00013 0.00000 -0.05041 -0.05065 1.81111 D43 0.00906 -0.00007 0.00000 -0.10295 -0.10225 -0.09319 D44 -2.64290 -0.00001 0.00000 -0.02225 -0.02211 -2.66501 D45 2.65077 -0.00004 0.00000 -0.08606 -0.08561 2.56516 D46 -0.00118 0.00002 0.00000 -0.00535 -0.00548 -0.00666 D47 1.19528 0.00007 0.00000 -0.08915 -0.08888 1.10640 D48 -1.95394 0.00004 0.00000 -0.08561 -0.08509 -2.03903 D49 -0.45467 0.00004 0.00000 -0.01592 -0.01633 -0.47099 D50 2.67930 0.00001 0.00000 -0.01238 -0.01253 2.66677 D51 -3.13083 0.00005 0.00000 -0.04610 -0.04602 3.10633 D52 0.00313 0.00002 0.00000 -0.04255 -0.04222 -0.03909 D53 3.13158 -0.00006 0.00000 0.08682 0.08651 -3.06509 D54 -0.00113 -0.00005 0.00000 0.05158 0.05162 0.05050 D55 0.44654 -0.00002 0.00000 0.17078 0.17105 0.61759 D56 -2.68617 -0.00001 0.00000 0.13554 0.13616 -2.55001 D57 0.00223 -0.00010 0.00000 0.01522 0.01533 0.01757 D58 2.97619 -0.00011 0.00000 0.00581 0.00604 2.98223 D59 -2.97038 -0.00007 0.00000 -0.02337 -0.02367 -2.99406 D60 0.00357 -0.00007 0.00000 -0.03279 -0.03297 -0.02940 D61 -0.00383 -0.00005 0.00000 0.07486 0.07459 0.07076 D62 3.13172 -0.00008 0.00000 0.07767 0.07760 -3.07386 D63 0.00309 0.00007 0.00000 -0.07820 -0.07842 -0.07532 D64 -3.13147 0.00008 0.00000 -0.10604 -0.10609 3.04562 Item Value Threshold Converged? Maximum Force 0.002023 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.300711 0.001800 NO RMS Displacement 0.077589 0.001200 NO Predicted change in Energy=-3.394337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387417 0.981295 -0.484171 2 6 0 1.222269 1.519749 0.262918 3 6 0 1.478192 -1.186870 0.463377 4 6 0 2.473248 -0.536622 -0.446242 5 1 0 2.325081 1.318437 -1.554394 6 1 0 3.324338 1.422732 -0.047152 7 1 0 2.358812 -0.938638 -1.485391 8 1 0 3.494532 -0.848898 -0.085615 9 6 0 -0.204557 0.530391 -1.025114 10 1 0 0.189018 1.140334 -1.842620 11 6 0 -0.130874 -0.875564 -0.886275 12 1 0 0.271810 -1.553620 -1.644609 13 1 0 1.515908 -2.288545 0.487626 14 1 0 0.887934 2.542360 0.025532 15 6 0 0.987192 -0.488152 1.575291 16 1 0 0.595232 -1.037407 2.445527 17 6 0 0.860276 0.896675 1.494812 18 1 0 0.341483 1.453984 2.288761 19 6 0 -1.421419 0.986911 -0.299997 20 6 0 -1.307779 -1.278701 -0.061554 21 8 0 -1.934159 2.072118 -0.076298 22 8 0 -1.699120 -2.332121 0.414995 23 8 0 -2.089759 -0.140574 0.218527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485142 0.000000 3 C 2.534852 2.726072 0.000000 4 C 1.520814 2.509286 1.496785 0.000000 5 H 1.123801 2.135262 3.326437 2.165917 0.000000 6 H 1.124132 2.127029 3.237116 2.173176 1.811400 7 H 2.165503 3.223660 2.152860 1.120064 2.258382 8 H 2.175811 3.300779 2.116894 1.127204 2.867450 9 C 2.685939 2.161872 2.827762 2.940110 2.701893 10 H 2.589138 2.375890 3.520720 3.159075 2.162766 11 C 3.154584 2.981470 2.123103 2.662698 3.360318 12 H 3.499743 3.740004 2.456312 2.704939 3.531681 13 H 3.520762 3.826202 1.102587 2.204052 4.223142 14 H 2.223774 1.101755 3.800956 3.495128 2.461614 15 C 2.891589 2.410239 1.402013 2.509444 3.853393 16 H 3.983743 3.419942 2.175057 3.484258 4.953962 17 C 2.501138 1.427173 2.405585 2.902362 3.408987 18 H 3.478280 2.210011 3.405620 3.998396 4.326993 19 C 3.813290 2.754973 3.703486 4.184611 3.964805 20 C 4.352086 3.786521 2.836480 3.872316 4.708648 21 O 4.475743 3.222300 4.749358 5.134941 4.570988 22 O 5.337322 4.836790 3.377758 4.623224 5.779209 23 O 4.668777 3.705155 3.726253 4.628153 4.976220 6 7 8 9 10 6 H 0.000000 7 H 2.928624 0.000000 8 H 2.278321 1.804796 0.000000 9 C 3.769057 2.990111 4.058122 0.000000 10 H 3.624042 3.026175 4.239166 1.093274 0.000000 11 C 4.233767 2.561533 3.712860 1.414713 2.254056 12 H 4.552853 2.181543 3.648703 2.225714 2.702490 13 H 4.162930 2.534864 2.513194 3.632462 4.352917 14 H 2.682334 4.069854 4.278707 2.519011 2.438063 15 C 3.427252 3.384088 3.029109 3.036412 3.869258 16 H 4.440017 4.309534 3.853330 3.891400 4.826569 17 C 2.953979 3.807308 3.533281 2.760083 3.412976 18 H 3.788785 4.902905 4.569753 3.483238 4.146073 19 C 4.772429 4.404888 5.251926 1.488272 2.235337 20 C 5.362318 3.948017 4.821566 2.327736 3.356237 21 O 5.298523 5.429530 6.164666 2.503736 2.914790 22 O 6.288691 4.692555 5.424443 3.535761 4.551904 23 O 5.641539 4.830116 5.637245 2.356018 3.328945 11 12 13 14 15 11 C 0.000000 12 H 1.094068 0.000000 13 H 2.568269 2.575717 0.000000 14 H 3.681245 4.466098 4.893416 0.000000 15 C 2.731202 3.466229 2.168863 3.405232 0.000000 16 H 3.413843 4.135249 2.499273 4.330910 1.101192 17 C 3.129342 4.025693 3.404394 2.206315 1.392957 18 H 3.966203 4.951963 4.316235 2.570092 2.167458 19 C 2.340521 3.336061 4.469546 2.803302 3.390268 20 C 1.492578 2.253164 3.048703 4.407862 2.927646 21 O 3.549187 4.524586 5.588949 2.862815 4.221021 22 O 2.504847 2.955097 3.216143 5.532187 3.458725 23 O 2.366015 3.323400 4.205594 4.012734 3.380716 16 17 18 19 20 16 H 0.000000 17 C 2.171354 0.000000 18 H 2.509182 1.100043 0.000000 19 C 3.962656 2.904413 3.166646 0.000000 20 C 3.156758 3.443108 3.963787 2.280957 0.000000 21 O 4.735670 3.414516 3.339781 1.220909 3.408894 22 O 3.326168 4.259300 4.691444 3.406509 1.220631 23 O 3.601807 3.377498 3.569232 1.409527 1.408996 21 22 23 21 O 0.000000 22 O 4.437785 0.000000 23 O 2.237664 2.234743 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 2.421057 0.685080 -0.483277 2 6 0 1.339447 1.307881 0.321636 3 6 0 1.215202 -1.414797 0.266328 4 6 0 2.294525 -0.826844 -0.587920 5 1 0 2.410299 1.126375 -1.516753 6 1 0 3.408674 0.949105 -0.015755 7 1 0 2.129126 -1.109920 -1.658926 8 1 0 3.261009 -1.310439 -0.267552 9 6 0 -0.206403 0.651503 -1.039689 10 1 0 0.271346 1.274694 -1.800371 11 6 0 -0.329750 -0.757808 -1.033308 12 1 0 -0.022568 -1.411203 -1.855318 13 1 0 1.099041 -2.508399 0.187345 14 1 0 1.151671 2.384733 0.183815 15 6 0 0.822114 -0.761880 1.443112 16 1 0 0.354218 -1.330406 2.261938 17 6 0 0.889587 0.628535 1.493360 18 1 0 0.450479 1.175693 2.340648 19 6 0 -1.350549 1.202774 -0.263812 20 6 0 -1.554418 -1.068916 -0.238833 21 8 0 -1.708006 2.322941 0.064928 22 8 0 -2.090432 -2.097680 0.141001 23 8 0 -2.171332 0.135563 0.153491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2461631 0.8695819 0.6615017 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 469.1325647769 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 -0.001036 -0.002875 0.028634 Ang= -3.30 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) = -0.481638168673E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.000344737 -0.000114897 -0.002081099 2 6 -0.015361884 -0.019338209 0.017666040 3 6 -0.004298033 0.003110747 -0.009892827 4 6 0.003431401 -0.003310824 0.005924411 5 1 0.002721229 0.001086883 0.000069506 6 1 0.000288432 0.000375115 0.000001312 7 1 0.001015010 -0.001704075 -0.001208214 8 1 0.000077500 0.001584296 -0.001144357 9 6 0.001183284 0.014214813 0.006183373 10 1 -0.001169208 -0.003371441 -0.002898794 11 6 0.005015835 0.000504235 0.009001997 12 1 0.001045396 -0.001233048 0.002288574 13 1 -0.002792491 -0.000022120 -0.001125404 14 1 0.002575072 0.000405718 0.003954374 15 6 0.002981124 0.007391716 0.000623534 16 1 0.000022364 0.000394697 -0.000296561 17 6 0.002992785 0.002932041 -0.022801537 18 1 0.000760323 0.001245737 -0.001948205 19 6 -0.001449604 -0.003861329 -0.003400895 20 6 0.000531158 -0.000364112 -0.000161864 21 8 -0.000582330 -0.000138278 -0.000275459 22 8 -0.000984165 0.000168883 -0.001546997 23 8 0.001652065 0.000043451 0.003069094 ------------------------------------------------------------------- Cartesian Forces: Max 0.022801537 RMS 0.005633186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028824923 RMS 0.004499598 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 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 --- -0.16189 -0.00263 0.00454 0.00832 0.01082 Eigenvalues --- 0.01322 0.01472 0.01562 0.02039 0.02302 Eigenvalues --- 0.02734 0.02847 0.03006 0.03262 0.03492 Eigenvalues --- 0.03650 0.03964 0.04161 0.04488 0.05034 Eigenvalues --- 0.05259 0.05808 0.06568 0.07669 0.08419 Eigenvalues --- 0.08688 0.09193 0.09928 0.10158 0.10796 Eigenvalues --- 0.11944 0.12777 0.13035 0.14364 0.16710 Eigenvalues --- 0.17820 0.19028 0.20870 0.25468 0.26118 Eigenvalues --- 0.28936 0.29804 0.30380 0.31421 0.31600 Eigenvalues --- 0.32264 0.32539 0.32572 0.35614 0.36075 Eigenvalues --- 0.36653 0.37121 0.39491 0.41459 0.42503 Eigenvalues --- 0.43380 0.47788 0.49645 0.54182 0.67399 Eigenvalues --- 0.79206 1.19042 1.20380 Eigenvectors required to have negative eigenvalues: R5 D27 D49 D34 D38 1 0.62691 0.18582 0.18489 0.17675 -0.16205 D55 D56 D50 D44 D1 1 -0.15799 -0.15453 0.15304 -0.15011 -0.14804 RFO step: Lambda0=2.251730208D-03 Lambda=-9.35212632D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.14746167 RMS(Int)= 0.00639234 Iteration 2 RMS(Cart)= 0.00858481 RMS(Int)= 0.00068957 Iteration 3 RMS(Cart)= 0.00002998 RMS(Int)= 0.00068907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80651 0.00547 0.00000 0.01530 0.01509 2.82160 R2 2.87392 -0.00116 0.00000 0.00664 0.00665 2.88057 R3 2.12368 0.00011 0.00000 -0.00479 -0.00479 2.11888 R4 2.12430 0.00039 0.00000 0.00551 0.00551 2.12982 R5 4.08535 -0.01349 0.00000 0.18276 0.18276 4.26810 R6 2.08202 -0.00126 0.00000 0.00247 0.00247 2.08449 R7 2.69697 -0.02882 0.00000 -0.09424 -0.09437 2.60259 R8 2.82851 -0.00430 0.00000 -0.01670 -0.01649 2.81202 R9 2.08359 -0.00010 0.00000 0.00352 0.00352 2.08710 R10 2.64942 0.00167 0.00000 -0.00351 -0.00338 2.64604 R11 2.11661 0.00163 0.00000 0.00947 0.00947 2.12608 R12 2.13011 -0.00073 0.00000 -0.00600 -0.00600 2.12411 R13 2.06599 -0.00013 0.00000 -0.00538 -0.00538 2.06061 R14 2.67342 0.00273 0.00000 0.00371 0.00370 2.67712 R15 2.81243 -0.00079 0.00000 -0.01549 -0.01562 2.79681 R16 2.06749 -0.00044 0.00000 0.00582 0.00582 2.07331 R17 2.82056 -0.00061 0.00000 0.00918 0.00930 2.82987 R18 2.08095 -0.00044 0.00000 -0.00219 -0.00219 2.07876 R19 2.63231 -0.00646 0.00000 0.00858 0.00858 2.64089 R20 2.07878 -0.00113 0.00000 0.00094 0.00094 2.07972 R21 2.30718 0.00007 0.00000 0.00038 0.00038 2.30757 R22 2.66362 -0.00003 0.00000 0.00490 0.00481 2.66843 R23 2.30666 -0.00043 0.00000 -0.00061 -0.00061 2.30605 R24 2.66262 -0.00059 0.00000 -0.00631 -0.00620 2.65641 A1 1.97534 -0.00066 0.00000 -0.00091 -0.00310 1.97224 A2 1.90368 0.00375 0.00000 0.03205 0.03234 1.93602 A3 1.89225 -0.00255 0.00000 -0.03117 -0.03119 1.86106 A4 1.90320 -0.00323 0.00000 0.02930 0.02897 1.93217 A5 1.91262 0.00374 0.00000 -0.01477 -0.01447 1.89815 A6 1.87407 -0.00106 0.00000 -0.01550 -0.01520 1.85888 A7 1.62298 0.00405 0.00000 0.09501 0.09499 1.71796 A8 2.05579 -0.00266 0.00000 0.00123 0.00128 2.05707 A9 2.06567 0.00384 0.00000 0.00481 0.00600 2.07167 A10 1.66706 0.00808 0.00000 -0.01472 -0.01569 1.65137 A11 1.71840 -0.01226 0.00000 -0.07380 -0.07400 1.64441 A12 2.11090 -0.00107 0.00000 -0.00687 -0.00816 2.10275 A13 2.00942 0.00135 0.00000 -0.00165 -0.00148 2.00795 A14 2.09241 -0.00198 0.00000 0.01582 0.01564 2.10805 A15 2.08575 0.00019 0.00000 -0.02528 -0.02537 2.06037 A16 1.99461 -0.00446 0.00000 -0.02336 -0.02394 1.97067 A17 1.91306 -0.00001 0.00000 -0.00642 -0.00603 1.90703 A18 1.91768 0.00177 0.00000 0.00396 0.00418 1.92186 A19 1.86246 0.00462 0.00000 0.03225 0.03265 1.89511 A20 1.86497 -0.00273 0.00000 -0.01676 -0.01708 1.84790 A21 1.52337 0.00672 0.00000 0.03533 0.03207 1.55544 A22 1.94117 -0.01589 0.00000 -0.09286 -0.09350 1.84767 A23 1.67999 0.00826 0.00000 0.02841 0.02782 1.70780 A24 2.22570 0.00121 0.00000 -0.04431 -0.04535 2.18035 A25 2.08006 0.00068 0.00000 0.06393 0.06333 2.14339 A26 1.87509 -0.00114 0.00000 0.00047 0.00092 1.87600 A27 2.17374 0.00126 0.00000 0.00476 0.00325 2.17699 A28 1.85624 0.00009 0.00000 -0.00146 -0.00225 1.85398 A29 2.10112 -0.00185 0.00000 -0.04426 -0.04487 2.05625 A30 2.09766 -0.00069 0.00000 0.01341 0.01344 2.11110 A31 2.07321 0.00194 0.00000 -0.00870 -0.00929 2.06393 A32 2.10493 -0.00145 0.00000 -0.00804 -0.00784 2.09710 A33 2.04968 0.00004 0.00000 0.00648 0.00517 2.05485 A34 2.11932 -0.00224 0.00000 -0.02043 -0.02063 2.09868 A35 2.10011 0.00193 0.00000 0.02353 0.02347 2.12358 A36 2.35364 -0.00002 0.00000 0.00404 0.00413 2.35777 A37 1.89817 0.00084 0.00000 0.00323 0.00295 1.90112 A38 2.03137 -0.00081 0.00000 -0.00722 -0.00714 2.02423 A39 2.34846 0.00018 0.00000 0.00105 0.00099 2.34945 A40 1.90634 0.00022 0.00000 -0.00424 -0.00410 1.90223 A41 2.02814 -0.00040 0.00000 0.00327 0.00319 2.03133 A42 1.88583 -0.00002 0.00000 0.00036 0.00019 1.88602 A43 3.91229 -0.00268 0.00000 -0.01940 -0.01976 3.89253 A44 2.14990 -0.00068 0.00000 0.00000 -0.00016 2.14974 D1 -1.08924 0.01188 0.00000 0.08792 0.08796 -1.00128 D2 -2.79678 0.00084 0.00000 0.05329 0.05347 -2.74331 D3 0.67836 0.00070 0.00000 0.05728 0.05784 0.73620 D4 1.03265 0.01000 0.00000 0.14765 0.14768 1.18032 D5 -0.67489 -0.00104 0.00000 0.11302 0.11319 -0.56170 D6 2.80025 -0.00118 0.00000 0.11700 0.11756 2.91780 D7 3.06819 0.00937 0.00000 0.12944 0.12928 -3.08572 D8 1.36065 -0.00167 0.00000 0.09481 0.09479 1.45544 D9 -1.44740 -0.00181 0.00000 0.09879 0.09916 -1.34824 D10 -0.12299 0.00483 0.00000 -0.08212 -0.08149 -0.20449 D11 -2.21234 0.00187 0.00000 -0.10331 -0.10300 -2.31534 D12 -2.24516 0.00278 0.00000 -0.14339 -0.14302 -2.38818 D13 1.94868 -0.00017 0.00000 -0.16457 -0.16453 1.78415 D14 1.99129 0.00379 0.00000 -0.13320 -0.13286 1.85844 D15 -0.09805 0.00084 0.00000 -0.15439 -0.15437 -0.25242 D16 -1.09846 0.00280 0.00000 0.15741 0.15659 -0.94186 D17 1.16125 0.00315 0.00000 0.10092 0.09983 1.26107 D18 3.10665 0.00139 0.00000 0.08941 0.08763 -3.08891 D19 0.96623 0.00157 0.00000 0.17011 0.17016 1.13639 D20 -3.05725 0.00192 0.00000 0.11362 0.11339 -2.94386 D21 -1.11185 0.00016 0.00000 0.10211 0.10119 -1.01066 D22 3.10349 -0.00018 0.00000 0.14409 0.14610 -3.03359 D23 -0.91999 0.00018 0.00000 0.08760 0.08933 -0.83065 D24 1.02541 -0.00158 0.00000 0.07609 0.07713 1.10254 D25 -0.65015 -0.00155 0.00000 0.02001 0.02033 -0.62981 D26 2.67045 -0.00010 0.00000 -0.04293 -0.04246 2.62799 D27 1.06128 -0.00293 0.00000 0.08941 0.08923 1.15051 D28 -1.90132 -0.00148 0.00000 0.02647 0.02644 -1.87487 D29 2.83593 -0.00143 0.00000 0.02242 0.02285 2.85878 D30 -0.12666 0.00003 0.00000 -0.04052 -0.03994 -0.16660 D31 3.12302 -0.00105 0.00000 0.09101 0.09081 -3.06935 D32 0.97312 -0.00037 0.00000 0.09101 0.09097 1.06409 D33 -1.04266 -0.00056 0.00000 0.09120 0.09093 -0.95173 D34 -0.47638 -0.00195 0.00000 0.05913 0.05910 -0.41727 D35 -2.62627 -0.00127 0.00000 0.05913 0.05926 -2.56701 D36 1.64113 -0.00147 0.00000 0.05933 0.05922 1.70035 D37 -2.71742 0.00139 0.00000 -0.00786 -0.00856 -2.72598 D38 0.55358 0.00319 0.00000 0.02183 0.02102 0.57460 D39 -0.05356 0.00072 0.00000 -0.03434 -0.03454 -0.08810 D40 -3.06574 0.00251 0.00000 -0.00466 -0.00496 -3.07070 D41 -1.90026 0.00279 0.00000 -0.11871 -0.11977 -2.02003 D42 1.81111 0.00436 0.00000 -0.03433 -0.03458 1.77653 D43 -0.09319 -0.00120 0.00000 -0.17754 -0.17612 -0.26931 D44 -2.66501 0.00037 0.00000 -0.09316 -0.09093 -2.75594 D45 2.56516 0.00052 0.00000 -0.11252 -0.11351 2.45165 D46 -0.00666 0.00209 0.00000 -0.02814 -0.02832 -0.03498 D47 1.10640 0.00995 0.00000 0.08596 0.08644 1.19284 D48 -2.03903 0.01215 0.00000 0.10268 0.10357 -1.93545 D49 -0.47099 -0.00248 0.00000 0.02217 0.02254 -0.44845 D50 2.66677 -0.00028 0.00000 0.03889 0.03968 2.70645 D51 3.10633 -0.00427 0.00000 -0.00306 -0.00349 3.10284 D52 -0.03909 -0.00206 0.00000 0.01366 0.01364 -0.02545 D53 -3.06509 -0.00152 0.00000 0.02959 0.02994 -3.03515 D54 0.05050 -0.00146 0.00000 0.03403 0.03436 0.08485 D55 0.61759 -0.00122 0.00000 0.09118 0.09049 0.70807 D56 -2.55001 -0.00116 0.00000 0.09561 0.09490 -2.45510 D57 0.01757 0.00027 0.00000 -0.05110 -0.05182 -0.03425 D58 2.98223 -0.00161 0.00000 0.00640 0.00715 2.98938 D59 -2.99406 0.00201 0.00000 -0.02293 -0.02411 -3.01817 D60 -0.02940 0.00013 0.00000 0.03457 0.03486 0.00546 D61 0.07076 0.00116 0.00000 0.00816 0.00849 0.07925 D62 -3.07386 0.00290 0.00000 0.02142 0.02197 -3.05190 D63 -0.07532 0.00018 0.00000 -0.02551 -0.02592 -0.10124 D64 3.04562 0.00023 0.00000 -0.02200 -0.02242 3.02320 Item Value Threshold Converged? Maximum Force 0.028825 0.000450 NO RMS Force 0.004500 0.000300 NO Maximum Displacement 0.615468 0.001800 NO RMS Displacement 0.148443 0.001200 NO Predicted change in Energy=-5.457722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.470676 1.023387 -0.408754 2 6 0 1.231928 1.485860 0.284821 3 6 0 1.565854 -1.194412 0.344025 4 6 0 2.568071 -0.494797 -0.504746 5 1 0 2.559748 1.491319 -1.423811 6 1 0 3.341113 1.404773 0.197157 7 1 0 2.459479 -0.817306 -1.577120 8 1 0 3.595972 -0.821242 -0.188046 9 6 0 -0.289272 0.489482 -1.054721 10 1 0 0.176998 0.971510 -1.914531 11 6 0 -0.215362 -0.894654 -0.762030 12 1 0 0.103509 -1.667622 -1.472368 13 1 0 1.651105 -2.295490 0.356859 14 1 0 0.876339 2.509179 0.077157 15 6 0 1.010225 -0.563902 1.464011 16 1 0 0.593698 -1.151381 2.295544 17 6 0 0.820639 0.819914 1.418014 18 1 0 0.262594 1.353097 2.202548 19 6 0 -1.508837 1.017312 -0.403203 20 6 0 -1.384831 -1.198291 0.122650 21 8 0 -2.027309 2.118159 -0.301034 22 8 0 -1.759449 -2.181575 0.740687 23 8 0 -2.177814 -0.044046 0.244828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493126 0.000000 3 C 2.510779 2.701642 0.000000 4 C 1.524331 2.516286 1.488057 0.000000 5 H 1.121265 2.163922 3.365445 2.188471 0.000000 6 H 1.127051 2.112562 3.151013 2.167633 1.801543 7 H 2.180219 3.205976 2.152109 1.125073 2.315881 8 H 2.172017 3.336919 2.131604 1.124032 2.819364 9 C 2.884379 2.258582 2.869404 3.071756 3.042501 10 H 2.744270 2.492907 3.423626 3.139232 2.487670 11 C 3.319410 2.976137 2.118004 2.823752 3.719147 12 H 3.738487 3.782260 2.379424 2.895837 4.001796 13 H 3.503256 3.805194 1.104447 2.196744 4.282095 14 H 2.232846 1.103064 3.776671 3.496347 2.474431 15 C 2.856510 2.375114 1.400227 2.511506 3.868393 16 H 3.945363 3.377186 2.180680 3.488678 4.968180 17 C 2.470042 1.377233 2.401314 2.911871 3.398714 18 H 3.435583 2.152884 3.412096 4.007416 4.294939 19 C 3.979522 2.864386 3.860544 4.349478 4.221339 20 C 4.481426 3.752119 2.958980 4.063738 5.018490 21 O 4.630551 3.371299 4.929508 5.290232 4.763890 22 O 5.430189 4.754601 3.491342 4.808716 6.068827 23 O 4.814047 3.737453 3.917682 4.825812 5.252256 6 7 8 9 10 6 H 0.000000 7 H 2.977075 0.000000 8 H 2.273429 1.794759 0.000000 9 C 3.947740 3.088078 4.190971 0.000000 10 H 3.828651 2.919491 4.228959 1.090428 0.000000 11 C 4.342340 2.797343 3.855011 1.416673 2.228177 12 H 4.765396 2.506911 3.816168 2.231995 2.676925 13 H 4.071066 2.564912 2.500567 3.676097 4.243288 14 H 2.703558 4.038375 4.307952 2.592099 2.611576 15 C 3.303580 3.378317 3.079221 3.023627 3.803460 16 H 4.299470 4.311644 3.910353 3.833581 4.733397 17 C 2.861004 3.786439 3.602124 2.730477 3.397516 18 H 3.674445 4.880865 4.642640 3.414702 4.135611 19 C 4.902303 4.526747 5.430069 1.480007 2.264564 20 C 5.395929 4.220556 5.004708 2.331315 3.361169 21 O 5.438480 5.511499 6.346191 2.498281 2.962625 22 O 6.258838 5.003280 5.602997 3.538284 4.554334 23 O 5.706129 5.042015 5.841920 2.353736 3.352511 11 12 13 14 15 11 C 0.000000 12 H 1.097150 0.000000 13 H 2.588041 2.476962 0.000000 14 H 3.671801 4.521500 4.874766 0.000000 15 C 2.562560 3.265371 2.152883 3.374184 0.000000 16 H 3.173207 3.834573 2.487086 4.289619 1.100034 17 C 2.960681 3.880260 3.394328 2.157457 1.397500 18 H 3.750939 4.759733 4.318185 2.496096 2.186156 19 C 2.336118 3.309327 4.640860 2.854028 3.511752 20 C 1.497502 2.231482 3.236605 4.342844 2.817445 21 O 3.545802 4.499394 5.783066 2.954166 4.419893 22 O 2.509687 2.938090 3.433974 5.421331 3.288032 23 O 2.364004 3.284691 4.443217 3.984335 3.452572 16 17 18 19 20 16 H 0.000000 17 C 2.169692 0.000000 18 H 2.527982 1.100542 0.000000 19 C 4.050570 2.963487 3.168699 0.000000 20 C 2.939090 3.258100 3.680974 2.280525 0.000000 21 O 4.929685 3.570907 3.478059 1.221113 3.404574 22 O 3.002696 4.015540 4.326616 3.406490 1.220310 23 O 3.621175 3.333694 3.426407 1.412075 1.405714 21 22 23 21 O 0.000000 22 O 4.432228 0.000000 23 O 2.235117 2.233817 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 2.482254 0.898383 -0.254062 2 6 0 1.263609 1.293435 0.512921 3 6 0 1.415714 -1.358215 0.018463 4 6 0 2.479493 -0.570512 -0.661397 5 1 0 2.622936 1.557923 -1.149858 6 1 0 3.363939 1.085122 0.422698 7 1 0 2.371124 -0.656903 -1.777902 8 1 0 3.476594 -1.026108 -0.413064 9 6 0 -0.293727 0.702908 -1.012587 10 1 0 0.221047 1.317911 -1.751378 11 6 0 -0.318748 -0.713543 -1.012062 12 1 0 -0.038213 -1.344004 -1.865033 13 1 0 1.426631 -2.441544 -0.196206 14 1 0 0.981725 2.359855 0.519316 15 6 0 0.881198 -0.934633 1.241372 16 1 0 0.409540 -1.650213 1.930979 17 6 0 0.785838 0.438781 1.481463 18 1 0 0.249137 0.836610 2.356035 19 6 0 -1.488005 1.169075 -0.273121 20 6 0 -1.523528 -1.110462 -0.216151 21 8 0 -1.933409 2.258736 0.051486 22 8 0 -1.975633 -2.171340 0.182964 23 8 0 -2.239589 0.046360 0.137473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807102 0.8324820 0.6334927 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 467.0924392181 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998811 -0.037545 0.005485 -0.030618 Ang= -5.59 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) = -0.452327352338E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 -0.004264484 -0.000099756 -0.001844656 2 6 0.002867161 0.007748685 -0.014544625 3 6 -0.001188566 -0.003350668 0.014532114 4 6 -0.004380972 0.004090108 -0.005946040 5 1 -0.001377700 -0.001383681 -0.000131545 6 1 -0.000075333 0.000667879 -0.000445482 7 1 -0.001427835 0.000037013 0.001202967 8 1 -0.000035049 -0.000142989 0.001513216 9 6 0.005799476 -0.009631563 0.002277643 10 1 -0.000088002 0.002247569 0.001627359 11 6 -0.003094652 0.005715063 -0.011986197 12 1 0.004169428 0.000800693 0.002305831 13 1 -0.003517064 -0.000126403 -0.003486413 14 1 0.002910272 0.000053394 0.000207227 15 6 0.005043256 -0.002036236 0.000829204 16 1 -0.000238922 -0.000963889 -0.000389756 17 6 -0.002259331 -0.002352424 0.011672569 18 1 -0.002813610 -0.002586996 0.000094306 19 6 0.001974767 0.001100250 0.000577596 20 6 0.002994764 0.001123106 0.002120856 21 8 -0.000683588 -0.000609917 -0.001028944 22 8 -0.001221728 -0.000712069 -0.001853375 23 8 0.000907711 0.000412831 0.002696144 ------------------------------------------------------------------- Cartesian Forces: Max 0.014544625 RMS 0.004199840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018267264 RMS 0.003776560 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 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 --- -0.16264 -0.00708 0.00452 0.00907 0.01173 Eigenvalues --- 0.01317 0.01508 0.01584 0.02044 0.02278 Eigenvalues --- 0.02741 0.02846 0.02961 0.03324 0.03530 Eigenvalues --- 0.03670 0.03968 0.04177 0.04568 0.05032 Eigenvalues --- 0.05404 0.05814 0.06671 0.07657 0.08417 Eigenvalues --- 0.08701 0.09292 0.10080 0.10322 0.10767 Eigenvalues --- 0.11961 0.12975 0.13839 0.14886 0.16732 Eigenvalues --- 0.17815 0.19323 0.20935 0.25391 0.26118 Eigenvalues --- 0.28974 0.29854 0.30376 0.31430 0.31603 Eigenvalues --- 0.32270 0.32572 0.32604 0.35693 0.36174 Eigenvalues --- 0.36799 0.37221 0.39576 0.41581 0.42768 Eigenvalues --- 0.43336 0.48809 0.49736 0.54192 0.67399 Eigenvalues --- 0.79180 1.19043 1.20381 Eigenvectors required to have negative eigenvalues: R5 D49 D27 D34 D38 1 -0.62368 -0.18983 -0.17993 -0.17686 0.16308 D50 D55 D44 D56 D1 1 -0.15810 0.15533 0.15270 0.15108 0.15043 RFO step: Lambda0=1.410214828D-05 Lambda=-1.07402945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.15216930 RMS(Int)= 0.00900114 Iteration 2 RMS(Cart)= 0.01204804 RMS(Int)= 0.00169308 Iteration 3 RMS(Cart)= 0.00007190 RMS(Int)= 0.00169235 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00169235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82160 -0.00770 0.00000 -0.01961 -0.02160 2.80000 R2 2.88057 0.00169 0.00000 0.00091 -0.00029 2.88028 R3 2.11888 -0.00057 0.00000 -0.00440 -0.00440 2.11448 R4 2.12982 -0.00007 0.00000 0.00520 0.00520 2.13502 R5 4.26810 -0.00551 0.00000 -0.13939 -0.13939 4.12871 R6 2.08449 -0.00093 0.00000 -0.00375 -0.00375 2.08074 R7 2.60259 0.01754 0.00000 0.01983 0.01871 2.62130 R8 2.81202 0.00574 0.00000 0.00827 0.00949 2.82151 R9 2.08710 -0.00019 0.00000 -0.00274 -0.00274 2.08437 R10 2.64604 -0.00672 0.00000 -0.01104 -0.00892 2.63712 R11 2.12608 -0.00102 0.00000 -0.00155 -0.00155 2.12453 R12 2.12411 0.00044 0.00000 0.00339 0.00339 2.12751 R13 2.06061 -0.00033 0.00000 0.00064 0.00064 2.06125 R14 2.67712 -0.00866 0.00000 -0.02934 -0.02964 2.64748 R15 2.79681 -0.00118 0.00000 -0.00509 -0.00540 2.79140 R16 2.07331 -0.00085 0.00000 -0.00189 -0.00189 2.07142 R17 2.82987 -0.00064 0.00000 -0.00062 -0.00049 2.82938 R18 2.07876 0.00031 0.00000 -0.00053 -0.00053 2.07823 R19 2.64089 0.00012 0.00000 0.00367 0.00478 2.64568 R20 2.07972 0.00024 0.00000 0.00054 0.00054 2.08026 R21 2.30757 -0.00035 0.00000 -0.00087 -0.00087 2.30670 R22 2.66843 0.00021 0.00000 0.00453 0.00463 2.67307 R23 2.30605 0.00001 0.00000 0.00091 0.00091 2.30696 R24 2.65641 0.00039 0.00000 0.00020 0.00059 2.65701 A1 1.97224 -0.00484 0.00000 -0.01440 -0.02205 1.95019 A2 1.93602 -0.00092 0.00000 0.01843 0.02141 1.95743 A3 1.86106 0.00350 0.00000 -0.00612 -0.00498 1.85608 A4 1.93217 0.00306 0.00000 0.01274 0.01567 1.94784 A5 1.89815 -0.00019 0.00000 -0.00725 -0.00578 1.89237 A6 1.85888 -0.00032 0.00000 -0.00426 -0.00515 1.85372 A7 1.71796 -0.01827 0.00000 -0.14171 -0.13926 1.57871 A8 2.05707 0.00261 0.00000 0.01130 0.01156 2.06863 A9 2.07167 0.00038 0.00000 -0.02738 -0.02481 2.04686 A10 1.65137 0.00348 0.00000 0.01630 0.01437 1.66574 A11 1.64441 0.01281 0.00000 0.15336 0.15103 1.79543 A12 2.10275 -0.00246 0.00000 0.00560 0.00234 2.10509 A13 2.00795 -0.00002 0.00000 0.01821 0.01649 2.02444 A14 2.10805 0.00080 0.00000 0.01194 0.00986 2.11791 A15 2.06037 0.00060 0.00000 0.01942 0.01747 2.07785 A16 1.97067 0.00501 0.00000 -0.00657 -0.01021 1.96047 A17 1.90703 -0.00029 0.00000 -0.00758 -0.00685 1.90018 A18 1.92186 -0.00321 0.00000 -0.02870 -0.02707 1.89479 A19 1.89511 -0.00407 0.00000 0.01218 0.01365 1.90876 A20 1.84790 0.00325 0.00000 0.00351 0.00268 1.85058 A21 1.55544 -0.00081 0.00000 0.01792 0.01906 1.57450 A22 1.84767 0.00145 0.00000 0.03837 0.03892 1.88658 A23 1.70780 -0.00156 0.00000 -0.07400 -0.07331 1.63450 A24 2.18035 -0.00239 0.00000 -0.04153 -0.04196 2.13840 A25 2.14339 -0.00007 0.00000 0.03275 0.03305 2.17644 A26 1.87600 0.00283 0.00000 0.01536 0.01542 1.89142 A27 2.17699 -0.00041 0.00000 0.00456 0.00488 2.18187 A28 1.85398 0.00001 0.00000 -0.00375 -0.00464 1.84935 A29 2.05625 0.00170 0.00000 0.00007 0.00044 2.05669 A30 2.11110 0.00014 0.00000 -0.01149 -0.01198 2.09912 A31 2.06393 -0.00353 0.00000 -0.01930 -0.02109 2.04284 A32 2.09710 0.00273 0.00000 0.02007 0.01968 2.11678 A33 2.05485 0.00238 0.00000 0.01125 0.00690 2.06176 A34 2.09868 0.00186 0.00000 0.02852 0.03069 2.12938 A35 2.12358 -0.00435 0.00000 -0.04096 -0.03879 2.08479 A36 2.35777 0.00094 0.00000 0.00881 0.00924 2.36701 A37 1.90112 -0.00145 0.00000 -0.01019 -0.01104 1.89008 A38 2.02423 0.00051 0.00000 0.00134 0.00176 2.02599 A39 2.34945 0.00000 0.00000 0.00060 0.00065 2.35010 A40 1.90223 -0.00003 0.00000 -0.00078 -0.00093 1.90130 A41 2.03133 0.00004 0.00000 0.00036 0.00041 2.03175 A42 1.88602 -0.00131 0.00000 -0.00035 -0.00063 1.88539 A43 3.89253 0.00180 0.00000 -0.03527 -0.03728 3.85525 A44 2.14974 0.00012 0.00000 0.00996 0.00994 2.15968 D1 -1.00128 -0.00539 0.00000 0.03756 0.03622 -0.96507 D2 -2.74331 0.00022 0.00000 0.09562 0.09501 -2.64830 D3 0.73620 -0.00096 0.00000 0.12747 0.12708 0.86327 D4 1.18032 -0.00576 0.00000 0.05797 0.05680 1.23712 D5 -0.56170 -0.00014 0.00000 0.11603 0.11559 -0.44611 D6 2.91780 -0.00133 0.00000 0.14788 0.14766 3.06546 D7 -3.08572 -0.00463 0.00000 0.05891 0.05885 -3.02688 D8 1.45544 0.00099 0.00000 0.11697 0.11764 1.57307 D9 -1.34824 -0.00020 0.00000 0.14882 0.14971 -1.19853 D10 -0.20449 -0.00445 0.00000 -0.18497 -0.18377 -0.38826 D11 -2.31534 -0.00239 0.00000 -0.19078 -0.18960 -2.50494 D12 -2.38818 -0.00194 0.00000 -0.20846 -0.20750 -2.59568 D13 1.78415 0.00012 0.00000 -0.21427 -0.21333 1.57081 D14 1.85844 -0.00318 0.00000 -0.20625 -0.20671 1.65173 D15 -0.25242 -0.00112 0.00000 -0.21206 -0.21254 -0.46496 D16 -0.94186 -0.00213 0.00000 0.08655 0.08191 -0.85995 D17 1.26107 -0.00466 0.00000 0.05604 0.05237 1.31345 D18 -3.08891 -0.00182 0.00000 0.05591 0.05082 -3.03809 D19 1.13639 -0.00190 0.00000 0.07687 0.07563 1.21201 D20 -2.94386 -0.00443 0.00000 0.04636 0.04609 -2.89777 D21 -1.01066 -0.00159 0.00000 0.04624 0.04454 -0.96612 D22 -3.03359 -0.00214 0.00000 0.10602 0.11138 -2.92222 D23 -0.83065 -0.00467 0.00000 0.07550 0.08184 -0.74882 D24 1.10254 -0.00183 0.00000 0.07538 0.08029 1.18283 D25 -0.62981 0.00264 0.00000 0.01514 0.01625 -0.61356 D26 2.62799 0.00400 0.00000 0.02926 0.03000 2.65799 D27 1.15051 -0.01103 0.00000 -0.06569 -0.06599 1.08452 D28 -1.87487 -0.00968 0.00000 -0.05158 -0.05224 -1.92711 D29 2.85878 0.00040 0.00000 0.04695 0.04735 2.90613 D30 -0.16660 0.00176 0.00000 0.06107 0.06110 -0.10550 D31 -3.06935 -0.00196 0.00000 -0.00009 -0.00022 -3.06957 D32 1.06409 -0.00208 0.00000 -0.01005 -0.01016 1.05393 D33 -0.95173 -0.00192 0.00000 -0.00544 -0.00608 -0.95781 D34 -0.41727 0.00114 0.00000 0.11100 0.11176 -0.30552 D35 -2.56701 0.00102 0.00000 0.10104 0.10182 -2.46519 D36 1.70035 0.00119 0.00000 0.10564 0.10590 1.80625 D37 -2.72598 -0.00359 0.00000 -0.04646 -0.04715 -2.77313 D38 0.57460 0.00090 0.00000 0.02826 0.02658 0.60118 D39 -0.08810 -0.00056 0.00000 0.06745 0.06781 -0.02029 D40 -3.07070 0.00393 0.00000 0.14216 0.14154 -2.92916 D41 -2.02003 0.00182 0.00000 -0.11716 -0.11682 -2.13685 D42 1.77653 -0.00076 0.00000 -0.11789 -0.11733 1.65920 D43 -0.26931 0.00089 0.00000 -0.08212 -0.08217 -0.35148 D44 -2.75594 -0.00169 0.00000 -0.08285 -0.08267 -2.83862 D45 2.45165 0.00194 0.00000 -0.05569 -0.05615 2.39550 D46 -0.03498 -0.00064 0.00000 -0.05642 -0.05665 -0.09164 D47 1.19284 -0.00078 0.00000 0.04198 0.04170 1.23454 D48 -1.93545 -0.00072 0.00000 0.04576 0.04555 -1.88990 D49 -0.44845 0.00124 0.00000 0.06294 0.06349 -0.38496 D50 2.70645 0.00129 0.00000 0.06671 0.06734 2.77378 D51 3.10284 0.00092 0.00000 0.05903 0.05909 -3.12125 D52 -0.02545 0.00098 0.00000 0.06281 0.06294 0.03749 D53 -3.03515 -0.00068 0.00000 0.02131 0.02123 -3.01392 D54 0.08485 0.00010 0.00000 0.03250 0.03227 0.11713 D55 0.70807 -0.00218 0.00000 0.01851 0.01861 0.72669 D56 -2.45510 -0.00140 0.00000 0.02970 0.02965 -2.42545 D57 -0.03425 -0.00581 0.00000 -0.09146 -0.09257 -0.12682 D58 2.98938 -0.00673 0.00000 -0.10082 -0.10115 2.88823 D59 -3.01817 -0.00111 0.00000 -0.01442 -0.01502 -3.03319 D60 0.00546 -0.00204 0.00000 -0.02379 -0.02360 -0.01814 D61 0.07925 -0.00100 0.00000 -0.04208 -0.04168 0.03757 D62 -3.05190 -0.00097 0.00000 -0.03920 -0.03877 -3.09067 D63 -0.10124 0.00060 0.00000 0.00641 0.00656 -0.09468 D64 3.02320 0.00122 0.00000 0.01531 0.01534 3.03853 Item Value Threshold Converged? Maximum Force 0.018267 0.000450 NO RMS Force 0.003777 0.000300 NO Maximum Displacement 0.848725 0.001800 NO RMS Displacement 0.153049 0.001200 NO Predicted change in Energy=-8.746179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.347005 1.023609 -0.395226 2 6 0 1.146447 1.485043 0.340407 3 6 0 1.516466 -1.179776 0.463085 4 6 0 2.361851 -0.491844 -0.557382 5 1 0 2.465353 1.544317 -1.378525 6 1 0 3.238392 1.324544 0.230334 7 1 0 2.010353 -0.799863 -1.579885 8 1 0 3.423255 -0.857011 -0.470419 9 6 0 -0.146776 0.470732 -1.099101 10 1 0 0.403256 0.928814 -1.922142 11 6 0 -0.098668 -0.904096 -0.833955 12 1 0 0.203166 -1.673316 -1.554194 13 1 0 1.539307 -2.282405 0.445939 14 1 0 0.759647 2.495185 0.134561 15 6 0 1.111500 -0.528408 1.628915 16 1 0 0.801795 -1.109633 2.509662 17 6 0 0.845401 0.842712 1.532431 18 1 0 0.300812 1.346881 2.345486 19 6 0 -1.387518 1.015176 -0.510795 20 6 0 -1.272983 -1.194562 0.048284 21 8 0 -1.921532 2.111704 -0.461296 22 8 0 -1.659626 -2.173023 0.667517 23 8 0 -2.061826 -0.035503 0.154236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481694 0.000000 3 C 2.506272 2.693181 0.000000 4 C 1.524176 2.488235 1.493077 0.000000 5 H 1.118937 2.167430 3.422367 2.197940 0.000000 6 H 1.129805 2.100979 3.048085 2.165200 1.798420 7 H 2.200410 3.107194 2.135881 1.124251 2.396404 8 H 2.168110 3.365488 2.147429 1.125828 2.740184 9 C 2.649539 2.184819 2.816199 2.741026 2.837936 10 H 2.473584 2.445577 3.372639 2.777936 2.219596 11 C 3.144813 2.938949 2.089730 2.510099 3.586849 12 H 3.634922 3.801910 2.457184 2.655076 3.937196 13 H 3.505661 3.789345 1.102998 2.211185 4.339358 14 H 2.228434 1.101079 3.766437 3.459507 2.470428 15 C 2.834144 2.390703 1.395506 2.518850 3.895356 16 H 3.921322 3.399528 2.168905 3.496026 4.992882 17 C 2.450183 1.387134 2.384174 2.906541 3.404432 18 H 3.435537 2.180489 3.377166 4.006924 4.311900 19 C 3.736320 2.714092 3.768206 4.041169 3.984666 20 C 4.268641 3.622052 2.820161 3.751355 4.848959 21 O 4.405533 3.232324 4.848520 5.013488 4.517521 22 O 5.234594 4.621957 3.334051 4.527584 5.917800 23 O 4.567430 3.555241 3.769473 4.503728 5.033939 6 7 8 9 10 6 H 0.000000 7 H 3.049276 0.000000 8 H 2.298786 1.797351 0.000000 9 C 3.735740 2.549269 3.860474 0.000000 10 H 3.581585 2.385000 3.796980 1.090766 0.000000 11 C 4.151569 2.239474 3.540948 1.400989 2.189894 12 H 4.624317 2.007363 3.494266 2.219574 2.635621 13 H 3.992926 2.554168 2.533913 3.579076 4.148535 14 H 2.742946 3.919303 4.324122 2.538097 2.609705 15 C 3.148512 3.343355 3.139966 3.166009 3.903218 16 H 4.130080 4.275625 3.977028 4.052223 4.894382 17 C 2.766591 3.706977 3.680461 2.836855 3.483817 18 H 3.619910 4.789529 4.747222 3.582339 4.289280 19 C 4.695106 3.997856 5.162388 1.477147 2.281717 20 C 5.170256 3.686058 4.736839 2.314744 3.346801 21 O 5.265243 5.018783 6.113926 2.499868 2.989639 22 O 6.034458 4.517204 5.372379 3.521235 4.536872 23 O 5.472462 4.491555 5.581324 2.344045 3.364206 11 12 13 14 15 11 C 0.000000 12 H 1.096150 0.000000 13 H 2.494158 2.481289 0.000000 14 H 3.637285 4.531883 4.850793 0.000000 15 C 2.769725 3.502580 2.158461 3.391019 0.000000 16 H 3.468840 4.146205 2.485613 4.317128 1.099752 17 C 3.089076 4.033623 3.380581 2.166117 1.400031 18 H 3.916035 4.933420 4.279471 2.533243 2.165041 19 C 2.334346 3.293470 4.511727 2.686490 3.634020 20 C 1.497242 2.230730 3.041465 4.213462 2.937332 21 O 3.543551 4.476063 5.666451 2.773233 4.531937 22 O 2.510216 2.942057 3.208463 5.284798 3.362764 23 O 2.363253 3.275874 4.254623 3.790182 3.533785 16 17 18 19 20 16 H 0.000000 17 C 2.183697 0.000000 18 H 2.512449 1.100828 0.000000 19 C 4.293141 3.031574 3.334490 0.000000 20 C 3.220295 3.292526 3.770001 2.282242 0.000000 21 O 5.159467 3.638846 3.660845 1.220653 3.407591 22 O 3.253135 4.014710 4.364473 3.409849 1.220790 23 O 3.860325 3.335065 3.506369 1.414526 1.406028 21 22 23 21 O 0.000000 22 O 4.438659 0.000000 23 O 2.238093 2.234773 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 2.298789 0.940430 -0.318505 2 6 0 1.157979 1.278795 0.564375 3 6 0 1.356136 -1.354597 0.035977 4 6 0 2.208228 -0.490963 -0.834284 5 1 0 2.416199 1.673368 -1.155784 6 1 0 3.229633 1.033495 0.314999 7 1 0 1.801237 -0.526094 -1.881692 8 1 0 3.245745 -0.924591 -0.889185 9 6 0 -0.249311 0.710616 -1.007294 10 1 0 0.300139 1.320663 -1.725430 11 6 0 -0.282319 -0.688254 -1.076868 12 1 0 -0.057412 -1.278880 -1.972482 13 1 0 1.305823 -2.420795 -0.242043 14 1 0 0.831369 2.328717 0.622374 15 6 0 1.036424 -0.978852 1.341364 16 1 0 0.720580 -1.735381 2.074413 17 6 0 0.857782 0.388257 1.584651 18 1 0 0.376661 0.713217 2.519930 19 6 0 -1.429955 1.166849 -0.245786 20 6 0 -1.441193 -1.115314 -0.230485 21 8 0 -1.888642 2.247747 0.087769 22 8 0 -1.869138 -2.190300 0.158871 23 8 0 -2.147887 0.026863 0.185364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331906 0.8872238 0.6787745 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 470.9044250246 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.011706 -0.014857 -0.006246 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) = -0.400350841837E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 0.011963755 -0.002158780 -0.000040010 2 6 -0.006203908 0.006113877 -0.010178683 3 6 0.000121078 -0.008041683 -0.009459261 4 6 0.014856554 0.000680607 0.001959023 5 1 -0.001691190 -0.001610491 -0.001334625 6 1 0.000918715 -0.000197037 -0.001818694 7 1 0.009169917 0.002888000 -0.002855402 8 1 -0.000535986 0.000607582 0.001256330 9 6 0.004116331 0.014513435 -0.002256363 10 1 -0.005004149 0.005682111 -0.002579964 11 6 -0.016971252 -0.015771541 0.013369725 12 1 0.004070003 -0.001534450 0.003122289 13 1 0.001328531 -0.000511320 0.000302706 14 1 0.001932535 0.001663657 0.000684871 15 6 -0.008895493 0.007345458 -0.004755146 16 1 0.001040552 0.001079669 0.001155106 17 6 -0.002678791 -0.010189342 0.013332666 18 1 -0.000371350 0.001203708 -0.001125587 19 6 -0.003130277 -0.001628040 0.002305729 20 6 -0.003356723 -0.003272328 -0.001306204 21 8 -0.000234129 -0.000309134 -0.000890154 22 8 -0.000658534 0.000668373 -0.001606958 23 8 0.000213813 0.002777668 0.002718607 ------------------------------------------------------------------- Cartesian Forces: Max 0.016971252 RMS 0.005876157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042452236 RMS 0.007955520 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 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 --- -0.16219 -0.02390 0.00456 0.00911 0.01071 Eigenvalues --- 0.01317 0.01471 0.01571 0.02022 0.02323 Eigenvalues --- 0.02747 0.02842 0.03011 0.03369 0.03539 Eigenvalues --- 0.03684 0.04005 0.04190 0.04567 0.05023 Eigenvalues --- 0.05367 0.05856 0.06649 0.07681 0.08422 Eigenvalues --- 0.08701 0.09364 0.10063 0.10340 0.10617 Eigenvalues --- 0.11870 0.12991 0.14058 0.16382 0.16916 Eigenvalues --- 0.18112 0.20348 0.23448 0.26049 0.26248 Eigenvalues --- 0.29613 0.30327 0.30373 0.31539 0.31616 Eigenvalues --- 0.32302 0.32580 0.32695 0.35735 0.36309 Eigenvalues --- 0.36868 0.37709 0.39611 0.41848 0.43042 Eigenvalues --- 0.43715 0.48962 0.50057 0.54764 0.67529 Eigenvalues --- 0.79109 1.19046 1.20384 Eigenvectors required to have negative eigenvalues: R5 D49 D27 D34 D38 1 0.62198 0.19230 0.18172 0.17783 -0.16573 D50 D55 D35 D44 D56 1 0.16081 -0.15451 0.15016 -0.14995 -0.14964 RFO step: Lambda0=1.467373142D-05 Lambda=-3.45450198D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.18996317 RMS(Int)= 0.00867304 Iteration 2 RMS(Cart)= 0.01381505 RMS(Int)= 0.00106234 Iteration 3 RMS(Cart)= 0.00006289 RMS(Int)= 0.00106130 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00106130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80000 0.02047 0.00000 0.03709 0.03606 2.83605 R2 2.88028 -0.00494 0.00000 -0.01734 -0.01698 2.86330 R3 2.11448 0.00024 0.00000 -0.00299 -0.00299 2.11150 R4 2.13502 -0.00033 0.00000 0.00062 0.00062 2.13564 R5 4.12871 0.00340 0.00000 -0.12123 -0.12123 4.00748 R6 2.08074 0.00072 0.00000 -0.00281 -0.00281 2.07793 R7 2.62130 0.00554 0.00000 0.06473 0.06426 2.68556 R8 2.82151 0.00481 0.00000 0.00406 0.00504 2.82654 R9 2.08437 0.00053 0.00000 -0.00816 -0.00816 2.07621 R10 2.63712 0.01427 0.00000 0.00862 0.00888 2.64600 R11 2.12453 -0.00106 0.00000 -0.00998 -0.00998 2.11455 R12 2.12751 -0.00061 0.00000 0.00016 0.00016 2.12767 R13 2.06125 0.00181 0.00000 0.00295 0.00295 2.06420 R14 2.64748 0.02092 0.00000 0.02772 0.02761 2.67510 R15 2.79140 0.00439 0.00000 0.00765 0.00749 2.79890 R16 2.07142 0.00015 0.00000 -0.00355 -0.00355 2.06787 R17 2.82938 0.00203 0.00000 -0.00300 -0.00290 2.82647 R18 2.07823 0.00006 0.00000 0.00526 0.00526 2.08349 R19 2.64568 0.00152 0.00000 -0.00545 -0.00555 2.64012 R20 2.08026 -0.00010 0.00000 -0.00346 -0.00346 2.07681 R21 2.30670 -0.00021 0.00000 0.00181 0.00181 2.30851 R22 2.67307 -0.00051 0.00000 -0.00707 -0.00706 2.66601 R23 2.30696 -0.00114 0.00000 0.00020 0.00020 2.30716 R24 2.65701 0.00036 0.00000 0.00417 0.00433 2.66134 A1 1.95019 0.01462 0.00000 0.01885 0.01508 1.96527 A2 1.95743 0.00018 0.00000 0.01584 0.01736 1.97479 A3 1.85608 -0.00728 0.00000 -0.02938 -0.02875 1.82732 A4 1.94784 -0.00817 0.00000 -0.00753 -0.00719 1.94065 A5 1.89237 -0.00229 0.00000 -0.01148 -0.00984 1.88253 A6 1.85372 0.00217 0.00000 0.01098 0.01063 1.86435 A7 1.57871 0.04245 0.00000 0.17558 0.17417 1.75287 A8 2.06863 -0.00464 0.00000 0.00523 0.00333 2.07196 A9 2.04686 -0.00767 0.00000 -0.06486 -0.06274 1.98413 A10 1.66574 -0.00795 0.00000 -0.01899 -0.02020 1.64555 A11 1.79543 -0.02918 0.00000 -0.08925 -0.08432 1.71112 A12 2.10509 0.01065 0.00000 0.03630 0.03392 2.13901 A13 2.02444 0.00205 0.00000 0.00859 0.00821 2.03265 A14 2.11791 -0.00516 0.00000 -0.02242 -0.02300 2.09492 A15 2.07785 0.00167 0.00000 0.03363 0.03317 2.11101 A16 1.96047 -0.00512 0.00000 -0.00836 -0.00829 1.95217 A17 1.90018 0.00115 0.00000 -0.00083 -0.00068 1.89950 A18 1.89479 0.01078 0.00000 0.05028 0.05005 1.94484 A19 1.90876 0.00530 0.00000 0.01510 0.01537 1.92413 A20 1.85058 -0.00721 0.00000 -0.02835 -0.02915 1.82143 A21 1.57450 -0.00097 0.00000 0.02062 0.01893 1.59343 A22 1.88658 0.00041 0.00000 0.02038 0.01955 1.90613 A23 1.63450 0.00171 0.00000 -0.04680 -0.04681 1.58769 A24 2.13840 0.00993 0.00000 0.04873 0.04821 2.18660 A25 2.17644 -0.00273 0.00000 -0.04235 -0.04204 2.13439 A26 1.89142 -0.00785 0.00000 -0.00813 -0.00796 1.88347 A27 2.18187 0.00128 0.00000 0.00288 0.00298 2.18485 A28 1.84935 0.00044 0.00000 -0.00396 -0.00432 1.84503 A29 2.05669 -0.00142 0.00000 0.01131 0.01140 2.06809 A30 2.09912 -0.00343 0.00000 -0.01095 -0.01092 2.08820 A31 2.04284 0.01410 0.00000 0.04565 0.04528 2.08812 A32 2.11678 -0.00816 0.00000 -0.02698 -0.02711 2.08967 A33 2.06176 -0.00765 0.00000 -0.02727 -0.02866 2.03309 A34 2.12938 0.00073 0.00000 0.00680 0.00705 2.13643 A35 2.08479 0.00699 0.00000 0.01667 0.01739 2.10218 A36 2.36701 -0.00264 0.00000 -0.00665 -0.00650 2.36052 A37 1.89008 0.00487 0.00000 0.00494 0.00449 1.89456 A38 2.02599 -0.00222 0.00000 0.00196 0.00212 2.02810 A39 2.35010 -0.00002 0.00000 0.00165 0.00167 2.35177 A40 1.90130 0.00082 0.00000 0.00458 0.00454 1.90583 A41 2.03175 -0.00081 0.00000 -0.00625 -0.00623 2.02552 A42 1.88539 0.00192 0.00000 0.00201 0.00184 1.88723 A43 3.85525 0.00565 0.00000 0.04192 0.04176 3.89701 A44 2.15968 -0.00193 0.00000 -0.00582 -0.00642 2.15326 D1 -0.96507 0.00959 0.00000 0.10994 0.11199 -0.85308 D2 -2.64830 -0.00428 0.00000 0.03504 0.03587 -2.61243 D3 0.86327 -0.00189 0.00000 0.09334 0.09274 0.95601 D4 1.23712 0.01042 0.00000 0.12739 0.12885 1.36597 D5 -0.44611 -0.00345 0.00000 0.05250 0.05273 -0.39338 D6 3.06546 -0.00105 0.00000 0.11080 0.10960 -3.10812 D7 -3.02688 0.00880 0.00000 0.13140 0.13325 -2.89362 D8 1.57307 -0.00507 0.00000 0.05650 0.05713 1.63021 D9 -1.19853 -0.00267 0.00000 0.11480 0.11400 -1.08454 D10 -0.38826 0.01011 0.00000 -0.08214 -0.08142 -0.46968 D11 -2.50494 0.00596 0.00000 -0.09519 -0.09493 -2.59987 D12 -2.59568 0.00481 0.00000 -0.11216 -0.11107 -2.70675 D13 1.57081 0.00066 0.00000 -0.12521 -0.12458 1.44623 D14 1.65173 0.00823 0.00000 -0.11422 -0.11397 1.53776 D15 -0.46496 0.00408 0.00000 -0.12727 -0.12748 -0.59244 D16 -0.85995 -0.00001 0.00000 0.02537 0.02267 -0.83729 D17 1.31345 0.01039 0.00000 0.09075 0.08847 1.40192 D18 -3.03809 0.00272 0.00000 0.06849 0.06570 -2.97239 D19 1.21201 -0.00037 0.00000 0.04931 0.04935 1.26136 D20 -2.89777 0.01003 0.00000 0.11468 0.11515 -2.78262 D21 -0.96612 0.00236 0.00000 0.09242 0.09238 -0.87374 D22 -2.92222 0.00057 0.00000 0.05792 0.06024 -2.86198 D23 -0.74882 0.01098 0.00000 0.12329 0.12604 -0.62278 D24 1.18283 0.00330 0.00000 0.10104 0.10327 1.28611 D25 -0.61356 -0.00481 0.00000 -0.06168 -0.06043 -0.67400 D26 2.65799 -0.00592 0.00000 -0.02892 -0.02864 2.62935 D27 1.08452 0.02629 0.00000 0.07438 0.07700 1.16152 D28 -1.92711 0.02517 0.00000 0.10714 0.10879 -1.81832 D29 2.90613 0.00115 0.00000 0.00544 0.00682 2.91296 D30 -0.10550 0.00003 0.00000 0.03820 0.03862 -0.06688 D31 -3.06957 -0.00165 0.00000 -0.02014 -0.02057 -3.09014 D32 1.05393 0.00028 0.00000 -0.01432 -0.01415 1.03978 D33 -0.95781 0.00010 0.00000 -0.01626 -0.01632 -0.97412 D34 -0.30552 -0.00535 0.00000 0.04440 0.04369 -0.26183 D35 -2.46519 -0.00342 0.00000 0.05022 0.05011 -2.41509 D36 1.80625 -0.00359 0.00000 0.04829 0.04794 1.85419 D37 -2.77313 0.00703 0.00000 0.01798 0.01808 -2.75505 D38 0.60118 -0.00370 0.00000 -0.01471 -0.01598 0.58520 D39 -0.02029 0.00324 0.00000 0.07871 0.07930 0.05902 D40 -2.92916 -0.00749 0.00000 0.04602 0.04524 -2.88392 D41 -2.13685 0.00035 0.00000 -0.05491 -0.05536 -2.19221 D42 1.65920 0.00052 0.00000 -0.07372 -0.07412 1.58508 D43 -0.35148 0.00411 0.00000 0.00924 0.00965 -0.34183 D44 -2.83862 0.00429 0.00000 -0.00957 -0.00911 -2.84772 D45 2.39550 0.00134 0.00000 -0.00719 -0.00717 2.38833 D46 -0.09164 0.00152 0.00000 -0.02600 -0.02593 -0.11757 D47 1.23454 0.00030 0.00000 0.05661 0.05672 1.29125 D48 -1.88990 -0.00026 0.00000 0.03656 0.03669 -1.85322 D49 -0.38496 0.00056 0.00000 0.06817 0.06795 -0.31701 D50 2.77378 0.00000 0.00000 0.04812 0.04792 2.82171 D51 -3.12125 -0.00012 0.00000 0.05918 0.05915 -3.06210 D52 0.03749 -0.00068 0.00000 0.03912 0.03912 0.07661 D53 -3.01392 -0.00056 0.00000 0.00765 0.00766 -3.00625 D54 0.11713 -0.00164 0.00000 0.00477 0.00487 0.12199 D55 0.72669 -0.00153 0.00000 -0.00639 -0.00641 0.72028 D56 -2.42545 -0.00261 0.00000 -0.00926 -0.00920 -2.43466 D57 -0.12682 0.01437 0.00000 0.03731 0.03824 -0.08858 D58 2.88823 0.01502 0.00000 0.00477 0.00640 2.89463 D59 -3.03319 0.00281 0.00000 0.00185 0.00184 -3.03135 D60 -0.01814 0.00345 0.00000 -0.03069 -0.02999 -0.04813 D61 0.03757 -0.00060 0.00000 -0.03588 -0.03598 0.00159 D62 -3.09067 -0.00102 0.00000 -0.05139 -0.05159 3.14093 D63 -0.09468 0.00118 0.00000 0.01916 0.01909 -0.07559 D64 3.03853 0.00032 0.00000 0.01692 0.01692 3.05546 Item Value Threshold Converged? Maximum Force 0.042452 0.000450 NO RMS Force 0.007956 0.000300 NO Maximum Displacement 0.606438 0.001800 NO RMS Displacement 0.189148 0.001200 NO Predicted change in Energy=-2.230450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.414768 1.062959 -0.338134 2 6 0 1.078530 1.431468 0.237186 3 6 0 1.686069 -1.224228 0.338532 4 6 0 2.552869 -0.425972 -0.582712 5 1 0 2.675508 1.648506 -1.253359 6 1 0 3.160518 1.353819 0.459649 7 1 0 2.331267 -0.656716 -1.654973 8 1 0 3.632548 -0.717220 -0.451761 9 6 0 -0.209974 0.391092 -1.087428 10 1 0 0.326494 0.781238 -1.955280 11 6 0 -0.268267 -0.971092 -0.706664 12 1 0 -0.057324 -1.819362 -1.364974 13 1 0 1.764755 -2.317294 0.260327 14 1 0 0.656782 2.419554 0.002842 15 6 0 1.126626 -0.621736 1.471935 16 1 0 0.810467 -1.247974 2.322493 17 6 0 0.754340 0.724071 1.426356 18 1 0 0.111388 1.150827 2.208846 19 6 0 -1.392235 1.075215 -0.514780 20 6 0 -1.415420 -1.076271 0.247334 21 8 0 -1.862001 2.200679 -0.585377 22 8 0 -1.853682 -1.956694 0.970780 23 8 0 -2.098949 0.154409 0.287096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500774 0.000000 3 C 2.494014 2.726187 0.000000 4 C 1.515192 2.509182 1.495742 0.000000 5 H 1.117357 2.195260 3.430117 2.183636 0.000000 6 H 1.130133 2.095278 2.972372 2.150212 1.804570 7 H 2.167561 3.083849 2.170810 1.118970 2.365130 8 H 2.159847 3.408008 2.161111 1.125913 2.674910 9 C 2.811070 2.120666 2.870122 2.925001 3.151924 10 H 2.656204 2.407335 3.336452 2.880633 2.600521 11 C 3.387013 2.911530 2.230682 2.875992 3.978314 12 H 3.933626 3.798023 2.509091 3.060486 4.416666 13 H 3.493820 3.811122 1.098681 2.215611 4.341461 14 H 2.246581 1.099592 3.801219 3.469155 2.499562 15 C 2.788163 2.396364 1.400205 2.508798 3.870434 16 H 3.872096 3.405844 2.168719 3.485953 4.965349 17 C 2.446485 1.421138 2.418129 2.931494 3.424374 18 H 3.435169 2.213949 3.408604 4.029879 4.336964 19 C 3.811119 2.607115 3.935929 4.221614 4.173811 20 C 4.425993 3.536756 3.106355 4.105993 5.139278 21 O 4.432414 3.148812 5.017210 5.137157 4.619533 22 O 5.389919 4.540448 3.669616 4.916720 6.201437 23 O 4.646506 3.424871 4.028604 4.767895 5.234574 6 7 8 9 10 6 H 0.000000 7 H 3.033403 0.000000 8 H 2.311425 1.773335 0.000000 9 C 3.831514 2.806761 4.049370 0.000000 10 H 3.767150 2.485358 3.928860 1.092328 0.000000 11 C 4.303727 2.784905 3.917370 1.415600 2.232363 12 H 4.873688 2.672304 3.957756 2.233034 2.694235 13 H 3.932550 2.597466 2.560460 3.612665 4.071659 14 H 2.759195 3.875008 4.347551 2.460612 2.574376 15 C 3.010690 3.351110 3.160596 3.059845 3.788713 16 H 3.970170 4.299146 3.992784 3.918596 4.759336 17 C 2.668481 3.726642 3.726758 2.712911 3.409074 18 H 3.521092 4.808760 4.792390 3.397925 4.186026 19 C 4.664193 4.261935 5.335283 1.481112 2.261746 20 C 5.185520 4.222850 5.108780 2.321173 3.366915 21 O 5.199514 5.185772 6.222705 2.501171 2.946347 22 O 6.030170 5.108652 5.801607 3.528469 4.561937 23 O 5.397254 4.904729 5.844289 2.348098 3.362134 11 12 13 14 15 11 C 0.000000 12 H 1.094272 0.000000 13 H 2.623072 2.491889 0.000000 14 H 3.585470 4.511018 4.871512 0.000000 15 C 2.610377 3.299105 2.179477 3.410048 0.000000 16 H 3.227402 3.831052 2.511302 4.342253 1.102534 17 C 2.910168 3.862560 3.410346 2.215981 1.397093 18 H 3.625862 4.650019 4.307924 2.602610 2.171572 19 C 2.342541 3.298999 4.698563 2.504726 3.629234 20 C 1.495706 2.235207 3.413769 4.071190 2.858014 21 O 3.551737 4.474971 5.854968 2.595800 4.596787 22 O 2.509735 2.949832 3.705113 5.137206 3.303862 23 O 2.367638 3.285322 4.586746 3.578511 3.522865 16 17 18 19 20 16 H 0.000000 17 C 2.166835 0.000000 18 H 2.501174 1.098999 0.000000 19 C 4.277759 2.915321 3.112032 0.000000 20 C 3.048006 3.056007 3.337459 2.282596 0.000000 21 O 5.243187 3.615617 3.578287 1.221611 3.410461 22 O 3.070359 3.767736 3.879561 3.407682 1.220899 23 O 3.817620 3.124690 3.093794 1.410792 1.408320 21 22 23 21 O 0.000000 22 O 4.439082 0.000000 23 O 2.237091 2.232563 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 2.363417 1.032431 -0.023219 2 6 0 1.018859 1.221203 0.616196 3 6 0 1.589815 -1.335825 -0.137269 4 6 0 2.488159 -0.299656 -0.734409 5 1 0 2.653054 1.877380 -0.694530 6 1 0 3.093882 1.034714 0.839112 7 1 0 2.288870 -0.166580 -1.827419 8 1 0 3.560649 -0.638834 -0.685372 9 6 0 -0.251383 0.691071 -0.997083 10 1 0 0.310271 1.330408 -1.681899 11 6 0 -0.336031 -0.719606 -1.079252 12 1 0 -0.120555 -1.313186 -1.972932 13 1 0 1.656322 -2.346095 -0.563920 14 1 0 0.615411 2.240069 0.706996 15 6 0 1.011659 -1.121619 1.119881 16 1 0 0.667621 -1.983043 1.715839 17 6 0 0.657800 0.173586 1.506011 18 1 0 0.002159 0.336751 2.372794 19 6 0 -1.437918 1.176239 -0.255168 20 6 0 -1.506529 -1.105205 -0.231676 21 8 0 -1.891455 2.273021 0.034156 22 8 0 -1.972893 -2.163544 0.159495 23 8 0 -2.174998 0.059611 0.192256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2771549 0.8546114 0.6471197 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 468.9357649678 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999372 -0.028613 0.019986 -0.006144 Ang= -4.06 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) = -0.386132455645E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 -0.002710955 0.006441504 0.005258852 2 6 0.001959153 -0.015072489 0.014281479 3 6 -0.007171050 0.007966483 -0.000545881 4 6 -0.003349358 -0.003301915 -0.000637793 5 1 -0.003708479 -0.000585724 -0.001553361 6 1 0.002128264 0.001387199 -0.002617695 7 1 -0.004646203 -0.002612016 -0.001832027 8 1 -0.001290656 -0.001394673 0.004116662 9 6 0.005872114 -0.001048630 -0.000179421 10 1 -0.002366344 0.000065028 -0.001808661 11 6 0.002391115 0.004922509 -0.005460124 12 1 0.006384577 0.000286707 0.003981858 13 1 0.000139527 -0.000766267 0.000858326 14 1 0.003230422 0.001985739 0.003789792 15 6 -0.001418345 -0.002291082 -0.000146083 16 1 0.000003391 0.000298694 -0.000374052 17 6 0.007360878 0.007198952 -0.016210533 18 1 0.000258034 0.001146305 -0.001692152 19 6 -0.005646049 -0.002270059 0.000532705 20 6 0.002862376 -0.002675261 0.000895048 21 8 0.000285383 -0.000830378 0.000096873 22 8 -0.000672252 0.000283776 -0.002049657 23 8 0.000104455 0.000865595 0.001295847 ------------------------------------------------------------------- Cartesian Forces: Max 0.016210533 RMS 0.004446670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023556205 RMS 0.005297649 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 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 --- -0.16228 -0.00582 0.00540 0.00876 0.01054 Eigenvalues --- 0.01351 0.01490 0.01556 0.02047 0.02329 Eigenvalues --- 0.02741 0.02894 0.03029 0.03397 0.03553 Eigenvalues --- 0.03697 0.04003 0.04257 0.04618 0.05024 Eigenvalues --- 0.05407 0.05896 0.06778 0.07648 0.08431 Eigenvalues --- 0.08705 0.09379 0.10077 0.10299 0.10756 Eigenvalues --- 0.11792 0.13003 0.14155 0.16472 0.16921 Eigenvalues --- 0.18097 0.20606 0.23667 0.26107 0.27582 Eigenvalues --- 0.29783 0.30372 0.31263 0.31602 0.32176 Eigenvalues --- 0.32534 0.32609 0.34348 0.35807 0.36533 Eigenvalues --- 0.36846 0.38909 0.39595 0.41991 0.42986 Eigenvalues --- 0.45625 0.49013 0.50296 0.57446 0.67708 Eigenvalues --- 0.79970 1.19047 1.20387 Eigenvectors required to have negative eigenvalues: R5 D49 D27 D34 D38 1 -0.63483 -0.18080 -0.17355 -0.16942 0.16421 D1 D55 D50 D56 D44 1 0.16157 0.15448 -0.15114 0.15010 0.14822 RFO step: Lambda0=4.415068152D-04 Lambda=-1.27096875D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12664301 RMS(Int)= 0.00593592 Iteration 2 RMS(Cart)= 0.00887175 RMS(Int)= 0.00078845 Iteration 3 RMS(Cart)= 0.00004878 RMS(Int)= 0.00078758 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83605 -0.00968 0.00000 -0.01105 -0.01183 2.82423 R2 2.86330 0.00571 0.00000 0.01096 0.01026 2.87355 R3 2.11150 0.00010 0.00000 0.00403 0.00403 2.11553 R4 2.13564 -0.00009 0.00000 -0.00330 -0.00330 2.13234 R5 4.00748 -0.00372 0.00000 0.09418 0.09418 4.10166 R6 2.07793 -0.00026 0.00000 0.00213 0.00213 2.08006 R7 2.68556 -0.01790 0.00000 -0.03410 -0.03410 2.65146 R8 2.82654 -0.00417 0.00000 -0.00386 -0.00369 2.82285 R9 2.07621 0.00071 0.00000 0.00502 0.00502 2.08123 R10 2.64600 -0.00932 0.00000 -0.00586 -0.00519 2.64082 R11 2.11455 0.00321 0.00000 0.00522 0.00522 2.11977 R12 2.12767 -0.00040 0.00000 -0.00064 -0.00064 2.12703 R13 2.06420 0.00030 0.00000 -0.00115 -0.00115 2.06305 R14 2.67510 -0.00509 0.00000 -0.00597 -0.00614 2.66896 R15 2.79890 0.00270 0.00000 0.00252 0.00235 2.80124 R16 2.06787 -0.00139 0.00000 0.00089 0.00089 2.06877 R17 2.82647 -0.00185 0.00000 -0.00131 -0.00124 2.82524 R18 2.08349 -0.00046 0.00000 -0.00231 -0.00231 2.08117 R19 2.64012 -0.00683 0.00000 -0.00137 -0.00064 2.63949 R20 2.07681 -0.00091 0.00000 0.00160 0.00160 2.07841 R21 2.30851 -0.00088 0.00000 -0.00089 -0.00089 2.30762 R22 2.66601 0.00065 0.00000 0.00092 0.00099 2.66700 R23 2.30716 -0.00118 0.00000 -0.00054 -0.00054 2.30662 R24 2.66134 0.00155 0.00000 -0.00158 -0.00138 2.65996 A1 1.96527 -0.01179 0.00000 0.01288 0.00775 1.97302 A2 1.97479 0.00158 0.00000 -0.02652 -0.02490 1.94989 A3 1.82732 0.00496 0.00000 0.02115 0.02217 1.84950 A4 1.94065 0.00456 0.00000 -0.00972 -0.00820 1.93244 A5 1.88253 0.00291 0.00000 0.00750 0.00853 1.89106 A6 1.86435 -0.00155 0.00000 -0.00234 -0.00276 1.86159 A7 1.75287 -0.02356 0.00000 -0.05612 -0.05596 1.69691 A8 2.07196 0.00134 0.00000 -0.01070 -0.01020 2.06176 A9 1.98413 0.00751 0.00000 0.05444 0.05253 2.03665 A10 1.64555 0.01190 0.00000 0.01655 0.01587 1.66141 A11 1.71112 0.00754 0.00000 -0.01193 -0.01024 1.70088 A12 2.13901 -0.00777 0.00000 -0.02294 -0.02275 2.11626 A13 2.03265 -0.00069 0.00000 -0.00911 -0.00881 2.02385 A14 2.09492 0.00271 0.00000 0.00903 0.00665 2.10157 A15 2.11101 -0.00161 0.00000 -0.01882 -0.01877 2.09224 A16 1.95217 0.00223 0.00000 0.02073 0.01790 1.97007 A17 1.89950 -0.00037 0.00000 0.00183 0.00292 1.90242 A18 1.94484 -0.00506 0.00000 -0.01959 -0.01835 1.92649 A19 1.92413 -0.00226 0.00000 -0.02286 -0.02215 1.90198 A20 1.82143 0.00308 0.00000 0.01936 0.01858 1.84001 A21 1.59343 0.00186 0.00000 -0.02518 -0.02541 1.56802 A22 1.90613 -0.01126 0.00000 -0.02075 -0.02098 1.88516 A23 1.58769 0.00948 0.00000 0.06534 0.06564 1.65333 A24 2.18660 -0.00185 0.00000 0.00022 -0.00020 2.18641 A25 2.13439 0.00153 0.00000 -0.00094 -0.00061 2.13379 A26 1.88347 0.00064 0.00000 -0.00426 -0.00432 1.87915 A27 2.18485 0.00017 0.00000 0.00126 0.00131 2.18616 A28 1.84503 0.00160 0.00000 0.00903 0.00844 1.85348 A29 2.06809 -0.00082 0.00000 0.00361 0.00379 2.07188 A30 2.08820 0.00292 0.00000 0.00925 0.00945 2.09765 A31 2.08812 -0.00803 0.00000 -0.01449 -0.01475 2.07336 A32 2.08967 0.00403 0.00000 0.00664 0.00684 2.09651 A33 2.03309 0.00607 0.00000 0.01817 0.01708 2.05017 A34 2.13643 -0.00376 0.00000 -0.01644 -0.01602 2.12042 A35 2.10218 -0.00281 0.00000 -0.00036 0.00033 2.10251 A36 2.36052 0.00081 0.00000 -0.00192 -0.00170 2.35882 A37 1.89456 -0.00145 0.00000 0.00388 0.00342 1.89798 A38 2.02810 0.00065 0.00000 -0.00194 -0.00172 2.02638 A39 2.35177 0.00020 0.00000 -0.00087 -0.00082 2.35095 A40 1.90583 -0.00034 0.00000 -0.00181 -0.00190 1.90394 A41 2.02552 0.00015 0.00000 0.00269 0.00273 2.02825 A42 1.88723 -0.00042 0.00000 -0.00093 -0.00108 1.88615 A43 3.89701 -0.00283 0.00000 0.00114 -0.00045 3.89656 A44 2.15326 0.00114 0.00000 0.00132 0.00090 2.15416 D1 -0.85308 0.00075 0.00000 -0.11854 -0.11768 -0.97076 D2 -2.61243 0.00032 0.00000 -0.10162 -0.10119 -2.71362 D3 0.95601 -0.00019 0.00000 -0.14376 -0.14430 0.81171 D4 1.36597 -0.00168 0.00000 -0.14340 -0.14308 1.22290 D5 -0.39338 -0.00211 0.00000 -0.12649 -0.12659 -0.51997 D6 -3.10812 -0.00261 0.00000 -0.16862 -0.16970 3.00536 D7 -2.89362 0.00025 0.00000 -0.14670 -0.14583 -3.03945 D8 1.63021 -0.00018 0.00000 -0.12979 -0.12934 1.50087 D9 -1.08454 -0.00069 0.00000 -0.17192 -0.17245 -1.25698 D10 -0.46968 -0.00137 0.00000 0.16727 0.16716 -0.30252 D11 -2.59987 0.00028 0.00000 0.18126 0.18141 -2.41847 D12 -2.70675 0.00236 0.00000 0.20085 0.20124 -2.50551 D13 1.44623 0.00401 0.00000 0.21484 0.21549 1.66172 D14 1.53776 -0.00005 0.00000 0.20461 0.20411 1.74186 D15 -0.59244 0.00160 0.00000 0.21861 0.21836 -0.37409 D16 -0.83729 -0.00085 0.00000 -0.08578 -0.08646 -0.92375 D17 1.40192 -0.00546 0.00000 -0.10348 -0.10345 1.29847 D18 -2.97239 -0.00280 0.00000 -0.08642 -0.08704 -3.05942 D19 1.26136 -0.00098 0.00000 -0.10350 -0.10368 1.15768 D20 -2.78262 -0.00559 0.00000 -0.12119 -0.12067 -2.90329 D21 -0.87374 -0.00293 0.00000 -0.10414 -0.10426 -0.97799 D22 -2.86198 -0.00495 0.00000 -0.12561 -0.12552 -2.98750 D23 -0.62278 -0.00956 0.00000 -0.14331 -0.14250 -0.76528 D24 1.28611 -0.00690 0.00000 -0.12625 -0.12609 1.16001 D25 -0.67400 -0.00045 0.00000 0.03313 0.03452 -0.63947 D26 2.62935 0.00322 0.00000 0.02337 0.02432 2.65367 D27 1.16152 -0.02122 0.00000 -0.02137 -0.02092 1.14060 D28 -1.81832 -0.01754 0.00000 -0.03113 -0.03112 -1.84944 D29 2.91296 -0.00370 0.00000 -0.01528 -0.01432 2.89864 D30 -0.06688 -0.00002 0.00000 -0.02504 -0.02452 -0.09140 D31 -3.09014 0.00121 0.00000 -0.03169 -0.03192 -3.12206 D32 1.03978 0.00007 0.00000 -0.03301 -0.03282 1.00697 D33 -0.97412 0.00067 0.00000 -0.03120 -0.03174 -1.00586 D34 -0.26183 0.00228 0.00000 -0.09964 -0.10001 -0.36184 D35 -2.41509 0.00114 0.00000 -0.10096 -0.10091 -2.51600 D36 1.85419 0.00174 0.00000 -0.09915 -0.09983 1.75436 D37 -2.75505 -0.00362 0.00000 0.00754 0.00739 -2.74766 D38 0.58520 0.00208 0.00000 -0.00127 -0.00230 0.58290 D39 0.05902 -0.00228 0.00000 -0.06144 -0.06131 -0.00229 D40 -2.88392 0.00341 0.00000 -0.07024 -0.07099 -2.95491 D41 -2.19221 0.00828 0.00000 0.13449 0.13442 -2.05779 D42 1.58508 0.00708 0.00000 0.11174 0.11171 1.69679 D43 -0.34183 0.00032 0.00000 0.08327 0.08322 -0.25861 D44 -2.84772 -0.00088 0.00000 0.06052 0.06050 -2.78722 D45 2.38833 0.00158 0.00000 0.07054 0.07048 2.45881 D46 -0.11757 0.00038 0.00000 0.04779 0.04776 -0.06980 D47 1.29125 0.00614 0.00000 -0.05468 -0.05479 1.23646 D48 -1.85322 0.00764 0.00000 -0.04719 -0.04733 -1.90054 D49 -0.31701 -0.00213 0.00000 -0.06620 -0.06627 -0.38328 D50 2.82171 -0.00062 0.00000 -0.05870 -0.05880 2.76291 D51 -3.06210 -0.00237 0.00000 -0.05430 -0.05415 -3.11625 D52 0.07661 -0.00087 0.00000 -0.04681 -0.04668 0.02993 D53 -3.00625 -0.00071 0.00000 -0.03577 -0.03581 -3.04207 D54 0.12199 0.00013 0.00000 -0.03378 -0.03390 0.08809 D55 0.72028 -0.00216 0.00000 -0.05548 -0.05551 0.66477 D56 -2.43466 -0.00132 0.00000 -0.05349 -0.05359 -2.48825 D57 -0.08858 -0.00652 0.00000 0.02561 0.02623 -0.06236 D58 2.89463 -0.01024 0.00000 0.03354 0.03468 2.92932 D59 -3.03135 -0.00069 0.00000 0.01650 0.01624 -3.01511 D60 -0.04813 -0.00440 0.00000 0.02443 0.02470 -0.02343 D61 0.00159 0.00091 0.00000 0.02451 0.02450 0.02609 D62 3.14093 0.00209 0.00000 0.03039 0.03037 -3.11189 D63 -0.07559 -0.00051 0.00000 0.00566 0.00563 -0.06996 D64 3.05546 0.00016 0.00000 0.00721 0.00712 3.06258 Item Value Threshold Converged? Maximum Force 0.023556 0.000450 NO RMS Force 0.005298 0.000300 NO Maximum Displacement 0.393678 0.001800 NO RMS Displacement 0.127869 0.001200 NO Predicted change in Energy=-1.033553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417936 1.028943 -0.403816 2 6 0 1.157919 1.473545 0.265710 3 6 0 1.587568 -1.207982 0.381317 4 6 0 2.524135 -0.482803 -0.528830 5 1 0 2.552398 1.519286 -1.401186 6 1 0 3.262140 1.391388 0.251324 7 1 0 2.351185 -0.790950 -1.593452 8 1 0 3.579217 -0.796727 -0.293935 9 6 0 -0.228956 0.468438 -1.067493 10 1 0 0.257256 0.939867 -1.923763 11 6 0 -0.198003 -0.911890 -0.770043 12 1 0 0.111493 -1.700882 -1.462984 13 1 0 1.635834 -2.307694 0.345966 14 1 0 0.785830 2.486958 0.050928 15 6 0 1.059393 -0.570199 1.506999 16 1 0 0.689529 -1.164187 2.357447 17 6 0 0.798579 0.800508 1.443236 18 1 0 0.204976 1.292282 2.227745 19 6 0 -1.442037 1.038071 -0.433988 20 6 0 -1.356536 -1.168579 0.139401 21 8 0 -1.957324 2.144277 -0.389611 22 8 0 -1.757702 -2.135711 0.766790 23 8 0 -2.109753 0.013316 0.270171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494516 0.000000 3 C 2.511927 2.718188 0.000000 4 C 1.520619 2.514982 1.493790 0.000000 5 H 1.119492 2.173753 3.397970 2.184070 0.000000 6 H 1.128386 2.105873 3.094804 2.160065 1.803020 7 H 2.175247 3.163590 2.157947 1.121733 2.326938 8 H 2.166499 3.366009 2.142839 1.125576 2.764828 9 C 2.785798 2.170505 2.865169 2.962183 2.991916 10 H 2.643238 2.426890 3.419996 3.018040 2.424147 11 C 3.277818 2.932850 2.145125 2.766285 3.724737 12 H 3.727393 3.763027 2.413129 2.859580 4.041202 13 H 3.508134 3.812166 1.101338 2.210107 4.305625 14 H 2.235256 1.100722 3.795329 3.489599 2.483100 15 C 2.837976 2.393197 1.397461 2.509523 3.879762 16 H 3.927058 3.398879 2.171056 3.487213 4.979822 17 C 2.467003 1.403094 2.405038 2.917786 3.418078 18 H 3.448427 2.188730 3.401790 4.015984 4.327939 19 C 3.860101 2.727450 3.858494 4.248831 4.137940 20 C 4.401230 3.649556 2.954289 3.997052 4.987764 21 O 4.515205 3.253317 4.939456 5.196576 4.663850 22 O 5.368548 4.666760 3.492864 4.769157 6.052774 23 O 4.688893 3.579101 3.895395 4.728366 5.176584 6 7 8 9 10 6 H 0.000000 7 H 2.999272 0.000000 8 H 2.277211 1.787971 0.000000 9 C 3.844329 2.918873 4.086712 0.000000 10 H 3.736870 2.736672 4.087483 1.091717 0.000000 11 C 4.280288 2.681602 3.808849 1.412352 2.228752 12 H 4.735774 2.420995 3.769520 2.231203 2.684609 13 H 4.041910 2.563900 2.543469 3.630732 4.195093 14 H 2.715242 3.987355 4.324872 2.520928 2.563646 15 C 3.205719 3.366044 3.105510 3.060493 3.833256 16 H 4.193452 4.302326 3.938927 3.903754 4.789850 17 C 2.799808 3.763615 3.647035 2.733105 3.413083 18 H 3.641746 4.852588 4.701949 3.424267 4.166766 19 C 4.766945 4.367861 5.347811 1.482354 2.262005 20 C 5.281867 4.110058 4.968673 2.325479 3.362517 21 O 5.312292 5.350518 6.269924 2.501043 2.951032 22 O 6.156699 4.925655 5.603634 3.533164 4.556129 23 O 5.545869 4.901010 5.773972 2.352419 3.357763 11 12 13 14 15 11 C 0.000000 12 H 1.094744 0.000000 13 H 2.560606 2.442158 0.000000 14 H 3.632367 4.503850 4.878344 0.000000 15 C 2.623493 3.316287 2.167757 3.397232 0.000000 16 H 3.260761 3.901008 2.499832 4.319741 1.101309 17 C 2.970537 3.895530 3.400870 2.186961 1.396756 18 H 3.742658 4.752814 4.306770 2.550132 2.172173 19 C 2.337285 3.312726 4.612566 2.701445 3.551213 20 C 1.495050 2.237430 3.208508 4.237984 2.839911 21 O 3.546843 4.496375 5.768180 2.799357 4.479519 22 O 2.508436 2.941914 3.423851 5.324573 3.306775 23 O 2.364918 3.297914 4.407068 3.814626 3.451625 16 17 18 19 20 16 H 0.000000 17 C 2.169723 0.000000 18 H 2.507160 1.099845 0.000000 19 C 4.145555 2.932707 3.140397 0.000000 20 C 3.017637 3.197157 3.585433 2.281533 0.000000 21 O 5.049564 3.572121 3.500284 1.221140 3.408199 22 O 3.076198 3.951397 4.211606 3.407991 1.220612 23 O 3.684999 3.233288 3.290261 1.411314 1.407591 21 22 23 21 O 0.000000 22 O 4.437951 0.000000 23 O 2.235965 2.233582 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 2.399035 0.952123 -0.215519 2 6 0 1.151024 1.287371 0.535251 3 6 0 1.447889 -1.362196 0.005901 4 6 0 2.433754 -0.489099 -0.699209 5 1 0 2.573913 1.659485 -1.065412 6 1 0 3.248713 1.103431 0.511398 7 1 0 2.263967 -0.524074 -1.807467 8 1 0 3.468239 -0.903731 -0.541597 9 6 0 -0.260426 0.703119 -1.006680 10 1 0 0.262446 1.340348 -1.722495 11 6 0 -0.301574 -0.707997 -1.049070 12 1 0 -0.019163 -1.322881 -1.909667 13 1 0 1.443261 -2.422434 -0.292128 14 1 0 0.832272 2.340413 0.568236 15 6 0 0.932466 -0.986348 1.249273 16 1 0 0.519933 -1.746966 1.930566 17 6 0 0.739660 0.371249 1.515135 18 1 0 0.157539 0.690581 2.391960 19 6 0 -1.454883 1.165816 -0.260651 20 6 0 -1.486339 -1.115336 -0.233238 21 8 0 -1.916495 2.254097 0.045517 22 8 0 -1.944509 -2.182720 0.141814 23 8 0 -2.183341 0.037825 0.173851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2670759 0.8573705 0.6498053 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 468.8034479504 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 0.027763 -0.003824 0.007149 Ang= 3.31 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) = -0.476531310319E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.000852211 0.002794327 0.002570068 2 6 -0.002057171 -0.007564459 0.001020283 3 6 -0.003134446 0.002081034 -0.002368228 4 6 -0.001711727 -0.000812997 -0.000684659 5 1 -0.002085933 -0.000745379 -0.000663396 6 1 0.000703051 0.000792752 -0.001410003 7 1 -0.002205107 -0.000906218 -0.000542609 8 1 -0.000771634 -0.000213108 0.001991373 9 6 0.005577470 0.002791223 0.001810503 10 1 -0.001716761 0.000679006 -0.000879522 11 6 0.001519554 -0.001172195 -0.001972473 12 1 0.003365397 0.000180951 0.001664826 13 1 -0.000207318 -0.000466665 -0.000049467 14 1 0.002114288 0.000853283 0.001721985 15 6 -0.001419746 0.002756411 0.002090553 16 1 0.000269820 0.000054200 0.000077949 17 6 0.003134973 0.000421889 -0.004115467 18 1 -0.000276350 0.000274943 -0.000854731 19 6 -0.001251113 -0.001147060 0.000523920 20 6 0.000900340 -0.000729150 0.000461545 21 8 0.000067761 -0.000451156 -0.000403096 22 8 -0.000719596 -0.000025256 -0.001497883 23 8 0.000756457 0.000553624 0.001508530 ------------------------------------------------------------------- Cartesian Forces: Max 0.007564459 RMS 0.001903005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012820492 RMS 0.002631269 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 26 27 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 --- -0.16039 0.00319 0.00508 0.00718 0.01053 Eigenvalues --- 0.01356 0.01475 0.01572 0.02058 0.02328 Eigenvalues --- 0.02746 0.02874 0.03021 0.03377 0.03537 Eigenvalues --- 0.03694 0.03977 0.04223 0.04586 0.05039 Eigenvalues --- 0.05372 0.05859 0.06721 0.07680 0.08433 Eigenvalues --- 0.08712 0.09435 0.10080 0.10304 0.10776 Eigenvalues --- 0.11889 0.13013 0.14167 0.16528 0.16888 Eigenvalues --- 0.18097 0.20643 0.23494 0.26110 0.27888 Eigenvalues --- 0.29828 0.30373 0.31299 0.31602 0.32215 Eigenvalues --- 0.32548 0.32608 0.35239 0.35819 0.36684 Eigenvalues --- 0.36886 0.39590 0.40087 0.42056 0.43150 Eigenvalues --- 0.46997 0.48992 0.50278 0.59369 0.67780 Eigenvalues --- 0.80747 1.19046 1.20387 Eigenvectors required to have negative eigenvalues: R5 D34 D49 D27 D44 1 -0.64887 -0.18254 -0.17810 -0.16721 0.16259 D38 D35 D50 D1 D36 1 0.15953 -0.15436 -0.15337 0.15222 -0.14942 RFO step: Lambda0=4.863775761D-04 Lambda=-5.02242254D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08706975 RMS(Int)= 0.00282588 Iteration 2 RMS(Cart)= 0.00396194 RMS(Int)= 0.00033132 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00033127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82423 -0.00514 0.00000 -0.00818 -0.00832 2.81591 R2 2.87355 0.00176 0.00000 0.00562 0.00560 2.87916 R3 2.11553 0.00001 0.00000 0.00226 0.00226 2.11779 R4 2.13234 -0.00004 0.00000 -0.00295 -0.00295 2.12939 R5 4.10166 -0.00649 0.00000 -0.02991 -0.02991 4.07175 R6 2.08006 -0.00027 0.00000 0.00262 0.00262 2.08268 R7 2.65146 -0.00498 0.00000 -0.01855 -0.01861 2.63286 R8 2.82285 -0.00150 0.00000 -0.00859 -0.00849 2.81436 R9 2.08123 0.00046 0.00000 0.00231 0.00231 2.08354 R10 2.64082 -0.00160 0.00000 0.00011 0.00019 2.64101 R11 2.11977 0.00110 0.00000 0.00291 0.00291 2.12268 R12 2.12703 -0.00025 0.00000 -0.00034 -0.00034 2.12670 R13 2.06305 0.00022 0.00000 0.00144 0.00144 2.06449 R14 2.66896 0.00072 0.00000 -0.00204 -0.00173 2.66723 R15 2.80124 -0.00001 0.00000 0.00376 0.00386 2.80510 R16 2.06877 -0.00023 0.00000 -0.00125 -0.00125 2.06752 R17 2.82524 -0.00043 0.00000 -0.00653 -0.00644 2.81879 R18 2.08117 -0.00006 0.00000 -0.00088 -0.00088 2.08030 R19 2.63949 -0.00536 0.00000 -0.00306 -0.00303 2.63646 R20 2.07841 -0.00034 0.00000 0.00090 0.00090 2.07931 R21 2.30762 -0.00045 0.00000 -0.00020 -0.00020 2.30742 R22 2.66700 0.00038 0.00000 -0.00345 -0.00369 2.66330 R23 2.30662 -0.00051 0.00000 0.00046 0.00046 2.30708 R24 2.65996 0.00089 0.00000 0.00067 0.00041 2.66038 A1 1.97302 -0.00571 0.00000 -0.00570 -0.00652 1.96650 A2 1.94989 0.00067 0.00000 -0.01465 -0.01456 1.93534 A3 1.84950 0.00242 0.00000 0.01851 0.01869 1.86818 A4 1.93244 0.00154 0.00000 -0.00750 -0.00756 1.92488 A5 1.89106 0.00208 0.00000 0.00795 0.00818 1.89924 A6 1.86159 -0.00062 0.00000 0.00408 0.00410 1.86569 A7 1.69691 -0.01282 0.00000 -0.03962 -0.03974 1.65716 A8 2.06176 0.00057 0.00000 -0.00019 0.00031 2.06207 A9 2.03665 0.00399 0.00000 0.02577 0.02571 2.06236 A10 1.66141 0.00637 0.00000 0.03615 0.03638 1.69780 A11 1.70088 0.00462 0.00000 0.01740 0.01796 1.71884 A12 2.11626 -0.00405 0.00000 -0.03185 -0.03228 2.08398 A13 2.02385 -0.00036 0.00000 0.00171 0.00175 2.02560 A14 2.10157 0.00088 0.00000 0.00698 0.00675 2.10832 A15 2.09224 -0.00032 0.00000 -0.00160 -0.00163 2.09061 A16 1.97007 0.00158 0.00000 0.01090 0.01067 1.98075 A17 1.90242 -0.00027 0.00000 -0.00051 -0.00037 1.90205 A18 1.92649 -0.00252 0.00000 -0.00897 -0.00888 1.91761 A19 1.90198 -0.00118 0.00000 -0.01965 -0.01957 1.88240 A20 1.84001 0.00168 0.00000 0.01872 0.01859 1.85860 A21 1.56802 0.00112 0.00000 -0.00489 -0.00546 1.56256 A22 1.88516 -0.00479 0.00000 0.03379 0.03362 1.91878 A23 1.65333 0.00324 0.00000 -0.00465 -0.00463 1.64870 A24 2.18641 -0.00091 0.00000 0.02499 0.02442 2.21083 A25 2.13379 0.00038 0.00000 -0.03417 -0.03420 2.09959 A26 1.87915 0.00078 0.00000 -0.00328 -0.00320 1.87596 A27 2.18616 -0.00003 0.00000 0.01223 0.01035 2.19651 A28 1.85348 -0.00039 0.00000 0.00492 0.00379 1.85727 A29 2.07188 0.00056 0.00000 0.03614 0.03481 2.10669 A30 2.09765 0.00130 0.00000 0.00495 0.00487 2.10252 A31 2.07336 -0.00379 0.00000 -0.00826 -0.00843 2.06494 A32 2.09651 0.00194 0.00000 0.00805 0.00797 2.10447 A33 2.05017 0.00252 0.00000 0.00977 0.00955 2.05973 A34 2.12042 -0.00139 0.00000 -0.01216 -0.01209 2.10832 A35 2.10251 -0.00137 0.00000 0.00335 0.00349 2.10600 A36 2.35882 0.00023 0.00000 -0.00644 -0.00646 2.35236 A37 1.89798 -0.00072 0.00000 0.00155 0.00107 1.89905 A38 2.02638 0.00049 0.00000 0.00502 0.00500 2.03138 A39 2.35095 -0.00002 0.00000 -0.00150 -0.00140 2.34955 A40 1.90394 0.00007 0.00000 0.00201 0.00165 1.90559 A41 2.02825 -0.00005 0.00000 -0.00034 -0.00023 2.02802 A42 1.88615 0.00033 0.00000 0.00051 -0.00042 1.88573 A43 3.89656 -0.00095 0.00000 0.00193 0.00179 3.89835 A44 2.15416 0.00019 0.00000 0.00102 0.00092 2.15508 D1 -0.97076 0.00111 0.00000 -0.06251 -0.06226 -1.03302 D2 -2.71362 0.00087 0.00000 -0.08186 -0.08187 -2.79549 D3 0.81171 0.00041 0.00000 -0.05793 -0.05795 0.75376 D4 1.22290 -0.00081 0.00000 -0.08902 -0.08879 1.13410 D5 -0.51997 -0.00105 0.00000 -0.10837 -0.10841 -0.62837 D6 3.00536 -0.00152 0.00000 -0.08444 -0.08449 2.92088 D7 -3.03945 0.00020 0.00000 -0.08089 -0.08066 -3.12011 D8 1.50087 -0.00004 0.00000 -0.10024 -0.10027 1.40060 D9 -1.25698 -0.00050 0.00000 -0.07631 -0.07635 -1.33334 D10 -0.30252 -0.00098 0.00000 0.05337 0.05340 -0.24912 D11 -2.41847 -0.00033 0.00000 0.07150 0.07152 -2.34695 D12 -2.50551 0.00134 0.00000 0.08345 0.08352 -2.42199 D13 1.66172 0.00199 0.00000 0.10158 0.10164 1.76336 D14 1.74186 0.00000 0.00000 0.07805 0.07803 1.81989 D15 -0.37409 0.00065 0.00000 0.09618 0.09615 -0.27794 D16 -0.92375 -0.00055 0.00000 -0.08846 -0.08844 -1.01219 D17 1.29847 -0.00225 0.00000 -0.05521 -0.05530 1.24317 D18 -3.05942 -0.00119 0.00000 -0.05343 -0.05340 -3.11283 D19 1.15768 -0.00096 0.00000 -0.08850 -0.08880 1.06888 D20 -2.90329 -0.00266 0.00000 -0.05525 -0.05565 -2.95894 D21 -0.97799 -0.00160 0.00000 -0.05347 -0.05376 -1.03176 D22 -2.98750 -0.00287 0.00000 -0.11017 -0.10979 -3.09729 D23 -0.76528 -0.00457 0.00000 -0.07692 -0.07664 -0.84193 D24 1.16001 -0.00352 0.00000 -0.07514 -0.07475 1.08526 D25 -0.63947 0.00005 0.00000 0.01847 0.01875 -0.62072 D26 2.65367 0.00196 0.00000 0.01093 0.01112 2.66479 D27 1.14060 -0.01116 0.00000 -0.01126 -0.01078 1.12981 D28 -1.84944 -0.00926 0.00000 -0.01881 -0.01841 -1.86785 D29 2.89864 -0.00158 0.00000 0.03524 0.03512 2.93376 D30 -0.09140 0.00032 0.00000 0.02769 0.02750 -0.06391 D31 -3.12206 0.00023 0.00000 -0.03508 -0.03517 3.12596 D32 1.00697 0.00003 0.00000 -0.03610 -0.03609 0.97087 D33 -1.00586 0.00009 0.00000 -0.04235 -0.04244 -1.04830 D34 -0.36184 0.00069 0.00000 -0.01580 -0.01589 -0.37772 D35 -2.51600 0.00049 0.00000 -0.01681 -0.01681 -2.53281 D36 1.75436 0.00055 0.00000 -0.02307 -0.02316 1.73120 D37 -2.74766 -0.00158 0.00000 0.00774 0.00776 -2.73990 D38 0.58290 0.00144 0.00000 -0.02139 -0.02153 0.56137 D39 -0.00229 -0.00110 0.00000 0.02859 0.02858 0.02629 D40 -2.95491 0.00193 0.00000 -0.00054 -0.00072 -2.95563 D41 -2.05779 0.00315 0.00000 0.13043 0.13008 -1.92771 D42 1.69679 0.00274 0.00000 0.03364 0.03355 1.73034 D43 -0.25861 0.00033 0.00000 0.16351 0.16387 -0.09474 D44 -2.78722 -0.00008 0.00000 0.06672 0.06734 -2.71987 D45 2.45881 0.00108 0.00000 0.12378 0.12343 2.58223 D46 -0.06980 0.00067 0.00000 0.02699 0.02690 -0.04290 D47 1.23646 0.00274 0.00000 0.02016 0.02016 1.25662 D48 -1.90054 0.00325 0.00000 -0.01741 -0.01721 -1.91775 D49 -0.38328 -0.00069 0.00000 0.03281 0.03305 -0.35023 D50 2.76291 -0.00017 0.00000 -0.00476 -0.00433 2.75858 D51 -3.11625 -0.00102 0.00000 0.05391 0.05374 -3.06251 D52 0.02993 -0.00051 0.00000 0.01634 0.01637 0.04630 D53 -3.04207 -0.00099 0.00000 -0.08207 -0.08179 -3.12386 D54 0.08809 -0.00067 0.00000 -0.06211 -0.06193 0.02616 D55 0.66477 -0.00116 0.00000 -0.16229 -0.16284 0.50194 D56 -2.48825 -0.00083 0.00000 -0.14232 -0.14297 -2.63122 D57 -0.06236 -0.00361 0.00000 0.01404 0.01420 -0.04816 D58 2.92932 -0.00550 0.00000 0.02008 0.02039 2.94970 D59 -3.01511 -0.00051 0.00000 -0.01472 -0.01479 -3.02990 D60 -0.02343 -0.00240 0.00000 -0.00868 -0.00860 -0.03203 D61 0.02609 0.00010 0.00000 -0.05582 -0.05561 -0.02951 D62 -3.11189 0.00050 0.00000 -0.08529 -0.08519 3.08611 D63 -0.06996 0.00031 0.00000 0.07294 0.07267 0.00271 D64 3.06258 0.00056 0.00000 0.08875 0.08841 -3.13219 Item Value Threshold Converged? Maximum Force 0.012820 0.000450 NO RMS Force 0.002631 0.000300 NO Maximum Displacement 0.427780 0.001800 NO RMS Displacement 0.086660 0.001200 NO Predicted change in Energy=-3.087859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394599 1.004397 -0.445759 2 6 0 1.177387 1.484102 0.267485 3 6 0 1.552198 -1.197084 0.444127 4 6 0 2.485325 -0.515669 -0.495528 5 1 0 2.445192 1.430787 -1.480927 6 1 0 3.285699 1.403489 0.116735 7 1 0 2.301905 -0.875441 -1.543700 8 1 0 3.532949 -0.828728 -0.229066 9 6 0 -0.211831 0.499262 -1.052664 10 1 0 0.216351 1.045701 -1.896214 11 6 0 -0.168750 -0.895824 -0.842818 12 1 0 0.230222 -1.636937 -1.541812 13 1 0 1.571814 -2.299404 0.431876 14 1 0 0.838777 2.516302 0.081617 15 6 0 1.038673 -0.524241 1.556221 16 1 0 0.676271 -1.086526 2.430498 17 6 0 0.817865 0.849576 1.454609 18 1 0 0.252647 1.386078 2.231397 19 6 0 -1.417544 1.017562 -0.359083 20 6 0 -1.326483 -1.225509 0.038065 21 8 0 -1.959619 2.108507 -0.275925 22 8 0 -1.756898 -2.251606 0.540419 23 8 0 -2.051674 -0.049518 0.308384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490114 0.000000 3 C 2.519535 2.713014 0.000000 4 C 1.523584 2.508381 1.489298 0.000000 5 H 1.120688 2.160352 3.377719 2.182044 0.000000 6 H 1.126825 2.115232 3.142482 2.167633 1.805470 7 H 2.178958 3.179996 2.148715 1.123273 2.311528 8 H 2.168672 3.338325 2.124206 1.125399 2.802816 9 C 2.723412 2.154676 2.868757 2.935155 2.847968 10 H 2.617306 2.407775 3.505962 3.089990 2.299671 11 C 3.215471 2.951085 2.169941 2.703561 3.557105 12 H 3.586433 3.729820 2.425911 2.727167 3.784274 13 H 3.516009 3.807560 1.102563 2.208233 4.282048 14 H 2.232615 1.102108 3.798634 3.498152 2.490072 15 C 2.860628 2.390297 1.397561 2.510488 3.876171 16 H 3.949363 3.396743 2.173738 3.487146 4.976464 17 C 2.474158 1.393248 2.397735 2.906433 3.406372 18 H 3.449754 2.172948 3.399396 4.004700 4.311683 19 C 3.813151 2.709965 3.790669 4.195450 4.043516 20 C 4.364977 3.696484 2.907318 3.913883 4.856829 21 O 4.495233 3.244377 4.876296 5.166436 4.616676 22 O 5.367404 4.758154 3.474392 4.699268 5.941668 23 O 4.631287 3.574982 3.784604 4.631192 5.061101 6 7 8 9 10 6 H 0.000000 7 H 2.986372 0.000000 8 H 2.272334 1.801642 0.000000 9 C 3.797083 2.906853 4.057739 0.000000 10 H 3.687936 2.857374 4.158447 1.092480 0.000000 11 C 4.259202 2.568226 3.752834 1.411437 2.242200 12 H 4.618539 2.207204 3.644792 2.235626 2.705982 13 H 4.092448 2.542362 2.538855 3.635626 4.294998 14 H 2.688311 4.035632 4.306310 2.541421 2.542026 15 C 3.292019 3.365800 3.082430 3.068810 3.880752 16 H 4.285182 4.299011 3.911566 3.928850 4.845446 17 C 2.861281 3.764029 3.608759 2.733022 3.410029 18 H 3.697500 4.854409 4.660431 3.433254 4.141781 19 C 4.742978 4.338327 5.285174 1.484396 2.243474 20 C 5.309430 3.973629 4.882917 2.325290 3.358596 21 O 5.307033 5.354604 6.228791 2.499551 2.913716 22 O 6.242356 4.765634 5.531652 3.534461 4.550068 23 O 5.534936 4.802710 5.664277 2.353430 3.347192 11 12 13 14 15 11 C 0.000000 12 H 1.094084 0.000000 13 H 2.573800 2.476727 0.000000 14 H 3.675907 4.500584 4.883754 0.000000 15 C 2.711333 3.389615 2.167854 3.385161 0.000000 16 H 3.386004 4.034992 2.503510 4.303953 1.100845 17 C 3.049262 3.937843 3.395658 2.159518 1.395154 18 H 3.851682 4.834897 4.308278 2.498501 2.173251 19 C 2.335494 3.340711 4.534770 2.744343 3.475420 20 C 1.491642 2.255796 3.115841 4.323355 2.896642 21 O 3.543245 4.519538 5.692247 2.850465 4.390657 22 O 2.504736 2.943153 3.330824 5.448024 3.439601 23 O 2.363663 3.339188 4.266955 3.871635 3.366408 16 17 18 19 20 16 H 0.000000 17 C 2.172763 0.000000 18 H 2.516519 1.100321 0.000000 19 C 4.073451 2.883531 3.104179 0.000000 20 C 3.123152 3.303151 3.758291 2.279778 0.000000 21 O 4.947815 3.506290 3.420919 1.221033 3.408095 22 O 3.293952 4.133096 4.486694 3.407598 1.220856 23 O 3.608384 3.218145 3.326982 1.409359 1.407811 21 22 23 21 O 0.000000 22 O 4.440506 0.000000 23 O 2.237624 2.233814 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 2.399839 0.838848 -0.360104 2 6 0 1.224216 1.299822 0.431005 3 6 0 1.356584 -1.395894 0.155263 4 6 0 2.354899 -0.653554 -0.663459 5 1 0 2.497230 1.425672 -1.309890 6 1 0 3.318130 1.057167 0.255374 7 1 0 2.149135 -0.815573 -1.755775 8 1 0 3.368047 -1.099138 -0.459720 9 6 0 -0.235952 0.677294 -1.026046 10 1 0 0.246572 1.316248 -1.769295 11 6 0 -0.319424 -0.731429 -1.052267 12 1 0 0.017793 -1.378249 -1.867699 13 1 0 1.277799 -2.477998 -0.040922 14 1 0 0.980741 2.374663 0.422200 15 6 0 0.895616 -0.874767 1.367332 16 1 0 0.476927 -1.540291 2.137809 17 6 0 0.799246 0.510921 1.497859 18 1 0 0.277512 0.958728 2.356910 19 6 0 -1.396506 1.178417 -0.247957 20 6 0 -1.509526 -1.098498 -0.231346 21 8 0 -1.839701 2.284271 0.019597 22 8 0 -2.034161 -2.151326 0.095459 23 8 0 -2.129119 0.076032 0.236110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534236 0.8669103 0.6580694 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 469.3024773609 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 0.024692 -0.004035 0.015998 Ang= 3.40 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) = -0.498692597581E-01 A.U. after 15 cycles NFock= 14 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 0.000296151 -0.000424587 0.000023711 2 6 0.000279088 0.000746337 -0.001371579 3 6 -0.004829367 0.000515867 0.001997184 4 6 0.002325546 0.000640723 -0.000289658 5 1 -0.000462607 -0.000339233 -0.000188080 6 1 0.000214068 0.000486810 -0.000864761 7 1 0.000732635 -0.000044988 0.000036097 8 1 0.000253223 0.000200174 0.000027296 9 6 0.000083864 0.000900566 -0.000660099 10 1 0.000232046 -0.001248783 -0.001023243 11 6 0.001099175 0.004833531 0.001661925 12 1 0.000434584 0.000044738 0.002065871 13 1 -0.000122431 0.000312327 0.000045741 14 1 0.001910221 0.000515756 -0.001143045 15 6 0.001811218 -0.003406178 -0.002653941 16 1 -0.000430483 0.000147114 -0.000433590 17 6 0.000000684 -0.000756813 0.002769215 18 1 -0.000811669 -0.000448080 -0.000055432 19 6 -0.003450935 -0.001329920 -0.001048097 20 6 0.000889375 -0.002245357 -0.000449552 21 8 0.000449608 -0.000099141 0.001234859 22 8 0.000103691 0.000647332 -0.000455224 23 8 -0.001007684 0.000351806 0.000774401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004833531 RMS 0.001402357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005832795 RMS 0.001281505 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 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 --- -0.15883 0.00222 0.00418 0.00948 0.01058 Eigenvalues --- 0.01352 0.01482 0.01578 0.02157 0.02331 Eigenvalues --- 0.02776 0.02864 0.03038 0.03377 0.03540 Eigenvalues --- 0.03731 0.03989 0.04244 0.04590 0.05050 Eigenvalues --- 0.05372 0.05874 0.06760 0.07697 0.08420 Eigenvalues --- 0.08712 0.09457 0.10082 0.10315 0.10880 Eigenvalues --- 0.11866 0.13056 0.14182 0.16551 0.16907 Eigenvalues --- 0.18134 0.20676 0.23715 0.26113 0.27958 Eigenvalues --- 0.29832 0.30375 0.31287 0.31602 0.32217 Eigenvalues --- 0.32548 0.32606 0.35210 0.35756 0.36683 Eigenvalues --- 0.36903 0.39590 0.40131 0.42111 0.43205 Eigenvalues --- 0.46984 0.48987 0.50217 0.59368 0.67781 Eigenvalues --- 0.80750 1.19044 1.20383 Eigenvectors required to have negative eigenvalues: R5 D34 D49 D44 D27 1 0.65470 0.18532 0.17343 -0.17015 0.16837 D38 D35 D50 D36 D1 1 -0.15825 0.15666 0.15261 0.15249 -0.14696 RFO step: Lambda0=1.134115226D-04 Lambda=-2.78762225D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07829398 RMS(Int)= 0.00251046 Iteration 2 RMS(Cart)= 0.00415961 RMS(Int)= 0.00055890 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00055888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81591 0.00088 0.00000 -0.00017 -0.00057 2.81534 R2 2.87916 -0.00001 0.00000 -0.00383 -0.00428 2.87488 R3 2.11779 0.00002 0.00000 0.00347 0.00347 2.12127 R4 2.12939 -0.00009 0.00000 -0.00161 -0.00161 2.12778 R5 4.07175 -0.00138 0.00000 0.05900 0.05900 4.13075 R6 2.08268 0.00009 0.00000 -0.00095 -0.00095 2.08173 R7 2.63286 0.00289 0.00000 -0.00041 -0.00054 2.63232 R8 2.81436 0.00237 0.00000 0.01019 0.01027 2.82464 R9 2.08354 -0.00031 0.00000 -0.00053 -0.00053 2.08302 R10 2.64101 -0.00293 0.00000 -0.01877 -0.01823 2.62277 R11 2.12268 -0.00014 0.00000 0.00013 0.00013 2.12281 R12 2.12670 0.00019 0.00000 0.00184 0.00184 2.12854 R13 2.06449 0.00026 0.00000 -0.00275 -0.00275 2.06173 R14 2.66723 -0.00300 0.00000 -0.01401 -0.01439 2.65284 R15 2.80510 0.00275 0.00000 0.00558 0.00529 2.81040 R16 2.06752 -0.00119 0.00000 -0.00123 -0.00123 2.06629 R17 2.81879 -0.00055 0.00000 -0.00238 -0.00231 2.81648 R18 2.08030 -0.00028 0.00000 0.00031 0.00031 2.08061 R19 2.63646 0.00145 0.00000 0.00864 0.00906 2.64552 R20 2.07931 0.00016 0.00000 0.00127 0.00127 2.08057 R21 2.30742 -0.00020 0.00000 -0.00083 -0.00083 2.30659 R22 2.66330 0.00048 0.00000 0.00182 0.00202 2.66533 R23 2.30708 -0.00077 0.00000 -0.00154 -0.00154 2.30554 R24 2.66038 0.00051 0.00000 0.00080 0.00122 2.66160 A1 1.96650 -0.00008 0.00000 0.01511 0.01305 1.97955 A2 1.93534 0.00036 0.00000 -0.01241 -0.01185 1.92349 A3 1.86818 -0.00017 0.00000 0.00200 0.00233 1.87052 A4 1.92488 -0.00064 0.00000 -0.01267 -0.01173 1.91315 A5 1.89924 0.00071 0.00000 0.01432 0.01449 1.91373 A6 1.86569 -0.00015 0.00000 -0.00635 -0.00656 1.85913 A7 1.65716 0.00098 0.00000 -0.00020 0.00003 1.65720 A8 2.06207 -0.00123 0.00000 -0.03624 -0.03661 2.02546 A9 2.06236 0.00016 0.00000 0.02794 0.02684 2.08921 A10 1.69780 0.00163 0.00000 -0.02701 -0.02710 1.67070 A11 1.71884 -0.00331 0.00000 -0.02912 -0.02878 1.69007 A12 2.08398 0.00135 0.00000 0.03097 0.03070 2.11468 A13 2.02560 0.00006 0.00000 -0.01076 -0.01056 2.01504 A14 2.10832 0.00030 0.00000 0.00476 0.00430 2.11261 A15 2.09061 -0.00049 0.00000 0.00168 0.00188 2.09248 A16 1.98075 0.00002 0.00000 0.00458 0.00324 1.98399 A17 1.90205 0.00005 0.00000 0.00111 0.00131 1.90337 A18 1.91761 0.00037 0.00000 -0.01100 -0.01037 1.90723 A19 1.88240 0.00074 0.00000 0.01116 0.01141 1.89382 A20 1.85860 -0.00065 0.00000 -0.00898 -0.00916 1.84944 A21 1.56256 0.00139 0.00000 -0.01610 -0.01855 1.54401 A22 1.91878 -0.00583 0.00000 -0.05969 -0.05995 1.85883 A23 1.64870 0.00426 0.00000 0.05379 0.05371 1.70242 A24 2.21083 0.00041 0.00000 -0.02329 -0.02507 2.18576 A25 2.09959 0.00094 0.00000 0.04950 0.04987 2.14946 A26 1.87596 -0.00106 0.00000 -0.00873 -0.00823 1.86773 A27 2.19651 0.00021 0.00000 0.01140 0.01190 2.20842 A28 1.85727 0.00179 0.00000 0.01409 0.01302 1.87029 A29 2.10669 -0.00192 0.00000 -0.01839 -0.01813 2.08856 A30 2.10252 -0.00036 0.00000 0.00329 0.00330 2.10582 A31 2.06494 0.00085 0.00000 0.00525 0.00496 2.06990 A32 2.10447 -0.00051 0.00000 -0.01164 -0.01158 2.09289 A33 2.05973 -0.00112 0.00000 0.00300 0.00190 2.06163 A34 2.10832 0.00090 0.00000 0.00452 0.00471 2.11303 A35 2.10600 0.00009 0.00000 -0.01259 -0.01239 2.09360 A36 2.35236 0.00040 0.00000 0.00234 0.00240 2.35476 A37 1.89905 0.00020 0.00000 0.00542 0.00446 1.90351 A38 2.03138 -0.00057 0.00000 -0.00660 -0.00654 2.02484 A39 2.34955 0.00014 0.00000 0.00295 0.00301 2.35256 A40 1.90559 -0.00013 0.00000 -0.00526 -0.00542 1.90017 A41 2.02802 -0.00001 0.00000 0.00224 0.00230 2.03032 A42 1.88573 -0.00077 0.00000 -0.00289 -0.00291 1.88282 A43 3.89835 0.00038 0.00000 -0.00642 -0.00713 3.89122 A44 2.15508 -0.00042 0.00000 -0.00179 -0.00173 2.15335 D1 -1.03302 0.00245 0.00000 -0.08220 -0.08224 -1.11526 D2 -2.79549 0.00026 0.00000 -0.04406 -0.04494 -2.84044 D3 0.75376 -0.00077 0.00000 -0.11013 -0.11020 0.64356 D4 1.13410 0.00182 0.00000 -0.09708 -0.09707 1.03704 D5 -0.62837 -0.00037 0.00000 -0.05894 -0.05977 -0.68814 D6 2.92088 -0.00140 0.00000 -0.12501 -0.12502 2.79585 D7 -3.12011 0.00174 0.00000 -0.11008 -0.10976 3.05332 D8 1.40060 -0.00046 0.00000 -0.07194 -0.07246 1.32814 D9 -1.33334 -0.00149 0.00000 -0.13801 -0.13772 -1.47105 D10 -0.24912 0.00112 0.00000 0.10018 0.09995 -0.14917 D11 -2.34695 0.00014 0.00000 0.08225 0.08233 -2.26462 D12 -2.42199 0.00120 0.00000 0.11495 0.11486 -2.30713 D13 1.76336 0.00022 0.00000 0.09702 0.09724 1.86060 D14 1.81989 0.00133 0.00000 0.12143 0.12108 1.94097 D15 -0.27794 0.00035 0.00000 0.10350 0.10346 -0.17448 D16 -1.01219 0.00066 0.00000 -0.03009 -0.03087 -1.04306 D17 1.24317 0.00008 0.00000 -0.08021 -0.07942 1.16375 D18 -3.11283 -0.00056 0.00000 -0.08034 -0.08139 3.08897 D19 1.06888 -0.00013 0.00000 -0.07179 -0.07248 0.99640 D20 -2.95894 -0.00071 0.00000 -0.12191 -0.12103 -3.07997 D21 -1.03176 -0.00135 0.00000 -0.12204 -0.12300 -1.15476 D22 -3.09729 0.00088 0.00000 -0.05342 -0.05325 3.13264 D23 -0.84193 0.00031 0.00000 -0.10353 -0.10180 -0.94373 D24 1.08526 -0.00034 0.00000 -0.10366 -0.10377 0.98148 D25 -0.62072 -0.00033 0.00000 0.05274 0.05332 -0.56740 D26 2.66479 0.00067 0.00000 0.09348 0.09428 2.75908 D27 1.12981 -0.00104 0.00000 0.04283 0.04281 1.17262 D28 -1.86785 -0.00004 0.00000 0.08357 0.08377 -1.78408 D29 2.93376 -0.00076 0.00000 0.00186 0.00068 2.93444 D30 -0.06391 0.00025 0.00000 0.04261 0.04164 -0.02227 D31 3.12596 -0.00065 0.00000 -0.03329 -0.03318 3.09278 D32 0.97087 -0.00023 0.00000 -0.03150 -0.03145 0.93942 D33 -1.04830 -0.00006 0.00000 -0.02118 -0.02132 -1.06962 D34 -0.37772 -0.00111 0.00000 -0.04588 -0.04566 -0.42339 D35 -2.53281 -0.00069 0.00000 -0.04409 -0.04393 -2.57674 D36 1.73120 -0.00052 0.00000 -0.03378 -0.03381 1.69740 D37 -2.73990 -0.00008 0.00000 -0.03683 -0.03696 -2.77686 D38 0.56137 0.00008 0.00000 -0.01395 -0.01391 0.54745 D39 0.02629 -0.00044 0.00000 -0.05238 -0.05248 -0.02619 D40 -2.95563 -0.00027 0.00000 -0.02951 -0.02944 -2.98507 D41 -1.92771 0.00238 0.00000 0.09678 0.09646 -1.83125 D42 1.73034 0.00272 0.00000 0.08873 0.08860 1.81894 D43 -0.09474 -0.00054 0.00000 0.00945 0.01026 -0.08448 D44 -2.71987 -0.00020 0.00000 0.00139 0.00241 -2.71747 D45 2.58223 0.00031 0.00000 0.06316 0.06292 2.64516 D46 -0.04290 0.00065 0.00000 0.05511 0.05506 0.01216 D47 1.25662 0.00281 0.00000 -0.04769 -0.04736 1.20926 D48 -1.91775 0.00400 0.00000 -0.00062 0.00003 -1.91772 D49 -0.35023 -0.00141 0.00000 -0.06548 -0.06555 -0.41578 D50 2.75858 -0.00021 0.00000 -0.01841 -0.01816 2.74042 D51 -3.06251 -0.00207 0.00000 -0.09336 -0.09352 3.12716 D52 0.04630 -0.00088 0.00000 -0.04629 -0.04614 0.00017 D53 -3.12386 -0.00013 0.00000 -0.05732 -0.05761 3.10172 D54 0.02616 -0.00020 0.00000 -0.04678 -0.04689 -0.02073 D55 0.50194 -0.00049 0.00000 -0.07486 -0.07472 0.42722 D56 -2.63122 -0.00056 0.00000 -0.06432 -0.06400 -2.69522 D57 -0.04816 0.00052 0.00000 0.00812 0.00793 -0.04024 D58 2.94970 -0.00041 0.00000 -0.03111 -0.03110 2.91860 D59 -3.02990 0.00067 0.00000 0.02960 0.02939 -3.00050 D60 -0.03203 -0.00026 0.00000 -0.00962 -0.00964 -0.04166 D61 -0.02951 0.00073 0.00000 0.01623 0.01632 -0.01319 D62 3.08611 0.00169 0.00000 0.05367 0.05380 3.13991 D63 0.00271 -0.00029 0.00000 0.01831 0.01802 0.02073 D64 -3.13219 -0.00035 0.00000 0.02666 0.02649 -3.10571 Item Value Threshold Converged? Maximum Force 0.005833 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.329296 0.001800 NO RMS Displacement 0.078969 0.001200 NO Predicted change in Energy=-1.815502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403577 0.965499 -0.483627 2 6 0 1.229534 1.496826 0.263940 3 6 0 1.528466 -1.199693 0.476026 4 6 0 2.501902 -0.552379 -0.455444 5 1 0 2.379280 1.321859 -1.547808 6 1 0 3.325255 1.413339 -0.016975 7 1 0 2.357771 -0.967156 -1.489410 8 1 0 3.543779 -0.847700 -0.145613 9 6 0 -0.259763 0.570131 -1.040428 10 1 0 0.162247 1.133824 -1.873788 11 6 0 -0.141514 -0.816804 -0.858373 12 1 0 0.317573 -1.527422 -1.551092 13 1 0 1.541406 -2.301874 0.483801 14 1 0 0.942063 2.535985 0.038013 15 6 0 1.003687 -0.506501 1.557873 16 1 0 0.576070 -1.046640 2.416719 17 6 0 0.824734 0.877291 1.444051 18 1 0 0.223784 1.417258 2.192033 19 6 0 -1.470448 1.005279 -0.294341 20 6 0 -1.289699 -1.248674 -0.011908 21 8 0 -2.025951 2.074927 -0.101669 22 8 0 -1.688721 -2.320229 0.413592 23 8 0 -2.059959 -0.117872 0.322362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489813 0.000000 3 C 2.524838 2.721315 0.000000 4 C 1.521320 2.517076 1.494733 0.000000 5 H 1.122526 2.152895 3.343353 2.172801 0.000000 6 H 1.125973 2.116112 3.209273 2.175825 1.801857 7 H 2.179186 3.227749 2.145870 1.123343 2.289861 8 H 2.168410 3.319678 2.138181 1.126374 2.833584 9 C 2.749495 2.185897 2.937630 3.037931 2.790533 10 H 2.642809 2.416765 3.582385 3.213870 2.248745 11 C 3.129621 2.914146 2.171649 2.686990 3.376922 12 H 3.421338 3.643088 2.383878 2.631054 3.516966 13 H 3.514965 3.817817 1.102285 2.205780 4.238031 14 H 2.207840 1.101605 3.806706 3.494937 2.460593 15 C 2.879965 2.395536 1.387913 2.510020 3.857514 16 H 3.974984 3.395688 2.167205 3.493200 4.957704 17 C 2.493284 1.392964 2.397118 2.909455 3.400804 18 H 3.480623 2.176099 3.390473 4.009791 4.317600 19 C 3.878850 2.800571 3.801164 4.269872 4.061010 20 C 4.331901 3.736362 2.860513 3.880436 4.735824 21 O 4.582296 3.326567 4.867314 5.246840 4.697284 22 O 5.324276 4.807132 3.407315 4.630533 5.801769 23 O 4.663310 3.664891 3.751099 4.648048 5.027643 6 7 8 9 10 6 H 0.000000 7 H 2.961562 0.000000 8 H 2.275214 1.796295 0.000000 9 C 3.822409 3.068602 4.156666 0.000000 10 H 3.678383 3.063036 4.283431 1.091023 0.000000 11 C 4.207135 2.582099 3.753714 1.403822 2.219975 12 H 4.477471 2.116627 3.584104 2.234687 2.685236 13 H 4.151590 2.518230 2.553484 3.716974 4.389114 14 H 2.634950 4.075444 4.272232 2.544013 2.495827 15 C 3.399355 3.366256 3.077393 3.083280 3.895508 16 H 4.419546 4.294021 3.925866 3.906972 4.830541 17 C 2.945259 3.789113 3.591076 2.728208 3.393044 18 H 3.807736 4.877740 4.649407 3.376425 4.076153 19 C 4.821018 4.469222 5.347721 1.487198 2.275273 20 C 5.327677 3.945415 4.851924 2.329522 3.354257 21 O 5.392613 5.513357 6.290116 2.503018 2.968886 22 O 6.266170 4.671865 5.464441 3.536987 4.537474 23 O 5.608947 4.849756 5.670408 2.360349 3.365712 11 12 13 14 15 11 C 0.000000 12 H 1.093434 0.000000 13 H 2.615164 2.497665 0.000000 14 H 3.635773 4.407553 4.895183 0.000000 15 C 2.691843 3.343456 2.160124 3.401543 0.000000 16 H 3.360652 4.005184 2.498732 4.315947 1.101010 17 C 3.017408 3.874370 3.397468 2.177607 1.399951 18 H 3.798613 4.763499 4.299550 2.531259 2.170543 19 C 2.324690 3.345297 4.540267 2.876409 3.440569 20 C 1.490417 2.242791 3.061064 4.393961 2.876569 21 O 3.533527 4.535399 5.676724 3.006858 4.312372 22 O 2.504403 2.917832 3.230943 5.535783 3.442100 23 O 2.358616 3.339059 4.214944 4.016958 3.326176 16 17 18 19 20 16 H 0.000000 17 C 2.170122 0.000000 18 H 2.499077 1.100992 0.000000 19 C 3.968432 2.882056 3.036809 0.000000 20 C 3.069225 3.333222 3.775604 2.278759 0.000000 21 O 4.780896 3.456875 3.279467 1.220595 3.405355 22 O 3.280827 4.195645 4.559533 3.407024 1.220040 23 O 3.492505 3.251152 3.326827 1.410430 1.408456 21 22 23 21 O 0.000000 22 O 4.438086 0.000000 23 O 2.233680 2.235288 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 2.403802 0.810707 -0.437216 2 6 0 1.267020 1.346459 0.362934 3 6 0 1.343238 -1.371850 0.260250 4 6 0 2.378198 -0.703118 -0.585850 5 1 0 2.422537 1.288796 -1.452669 6 1 0 3.352565 1.124188 0.081814 7 1 0 2.214506 -0.982001 -1.661642 8 1 0 3.388489 -1.116960 -0.308784 9 6 0 -0.275277 0.702716 -1.045988 10 1 0 0.202045 1.322611 -1.806400 11 6 0 -0.272420 -0.700967 -1.026460 12 1 0 0.136549 -1.361805 -1.795639 13 1 0 1.266555 -2.464815 0.139506 14 1 0 1.067861 2.424882 0.258670 15 6 0 0.862258 -0.767967 1.413629 16 1 0 0.380924 -1.367040 2.202080 17 6 0 0.797749 0.629684 1.461281 18 1 0 0.232816 1.126853 2.264933 19 6 0 -1.456364 1.146446 -0.258655 20 6 0 -1.462927 -1.132229 -0.240299 21 8 0 -1.925688 2.228554 0.055402 22 8 0 -1.953194 -2.209447 0.055905 23 8 0 -2.143182 0.011644 0.220739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552470 0.8635324 0.6549241 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 469.0448748010 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.014073 0.002366 -0.008588 Ang= 1.91 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) = -0.507302823393E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.001300572 -0.000183954 -0.000692157 2 6 0.000694700 -0.000493801 0.005967273 3 6 0.007854360 0.001990581 0.002244062 4 6 0.000340170 -0.001579131 0.001971392 5 1 0.000099604 0.000245601 0.000064516 6 1 0.000306796 -0.000543610 0.000029775 7 1 0.001166327 0.000446955 -0.000421869 8 1 -0.001111117 0.000052554 0.001166136 9 6 -0.000136104 -0.006854653 0.000715300 10 1 -0.001626961 0.002423938 0.000361875 11 6 -0.006956330 -0.002399340 -0.005546488 12 1 0.000388321 0.000084629 -0.000014235 13 1 -0.001839998 -0.000063328 -0.001064801 14 1 0.000163603 0.000660124 0.002168261 15 6 0.000022666 -0.002365791 -0.000718205 16 1 0.000165316 -0.000138185 0.000128428 17 6 0.000974201 0.005880268 -0.006085882 18 1 0.000865883 0.000463229 -0.000151803 19 6 0.000274023 0.001548688 0.001161727 20 6 0.000047445 0.000842832 0.000159325 21 8 -0.000315198 0.000137197 -0.000941324 22 8 -0.000121680 -0.000521323 0.000497494 23 8 0.000044548 0.000366521 -0.000998800 ------------------------------------------------------------------- Cartesian Forces: Max 0.007854360 RMS 0.002279118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010325655 RMS 0.002132676 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 25 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 --- -0.16061 0.00117 0.00461 0.00865 0.01083 Eigenvalues --- 0.01322 0.01482 0.01638 0.02214 0.02343 Eigenvalues --- 0.02827 0.02901 0.03196 0.03406 0.03551 Eigenvalues --- 0.03850 0.03985 0.04246 0.04682 0.05035 Eigenvalues --- 0.05412 0.05862 0.06717 0.07694 0.08401 Eigenvalues --- 0.08713 0.09487 0.10087 0.10262 0.10794 Eigenvalues --- 0.11876 0.13059 0.14187 0.16540 0.16875 Eigenvalues --- 0.18175 0.20572 0.24154 0.26122 0.27906 Eigenvalues --- 0.29854 0.30383 0.31286 0.31601 0.32220 Eigenvalues --- 0.32546 0.32621 0.35191 0.35742 0.36687 Eigenvalues --- 0.36908 0.39588 0.40111 0.42090 0.43302 Eigenvalues --- 0.47014 0.49089 0.50062 0.59464 0.67797 Eigenvalues --- 0.80732 1.19042 1.20376 Eigenvectors required to have negative eigenvalues: R5 D27 D34 D1 D44 1 -0.66247 -0.17246 -0.16760 0.16542 0.16250 D49 D38 D50 D25 D35 1 -0.15803 0.15658 -0.14771 -0.14596 -0.14269 RFO step: Lambda0=1.194197466D-03 Lambda=-2.68088929D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04887594 RMS(Int)= 0.00112357 Iteration 2 RMS(Cart)= 0.00140905 RMS(Int)= 0.00035980 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00035980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81534 0.00126 0.00000 0.00012 0.00022 2.81556 R2 2.87488 -0.00035 0.00000 0.00106 0.00082 2.87570 R3 2.12127 0.00001 0.00000 -0.00011 -0.00011 2.12115 R4 2.12778 0.00005 0.00000 0.00070 0.00070 2.12848 R5 4.13075 0.01033 0.00000 -0.03050 -0.03050 4.10025 R6 2.08173 0.00014 0.00000 0.00362 0.00362 2.08535 R7 2.63232 -0.00743 0.00000 -0.01554 -0.01528 2.61704 R8 2.82464 -0.00317 0.00000 -0.01354 -0.01382 2.81082 R9 2.08302 0.00003 0.00000 -0.00019 -0.00019 2.08282 R10 2.62277 -0.00048 0.00000 0.00781 0.00778 2.63055 R11 2.12281 0.00007 0.00000 -0.00132 -0.00132 2.12149 R12 2.12854 -0.00072 0.00000 -0.00516 -0.00516 2.12338 R13 2.06173 0.00035 0.00000 0.00641 0.00641 2.06814 R14 2.65284 0.00088 0.00000 0.00666 0.00692 2.65975 R15 2.81040 0.00034 0.00000 0.00680 0.00705 2.81745 R16 2.06629 0.00012 0.00000 -0.00203 -0.00203 2.06426 R17 2.81648 0.00026 0.00000 -0.00208 -0.00218 2.81430 R18 2.08061 0.00010 0.00000 -0.00150 -0.00150 2.07911 R19 2.64552 0.00276 0.00000 -0.00147 -0.00124 2.64429 R20 2.08057 -0.00035 0.00000 -0.00044 -0.00044 2.08013 R21 2.30659 0.00012 0.00000 -0.00046 -0.00046 2.30613 R22 2.66533 -0.00077 0.00000 -0.00322 -0.00331 2.66202 R23 2.30554 0.00067 0.00000 0.00061 0.00061 2.30616 R24 2.66160 -0.00014 0.00000 0.00297 0.00265 2.66425 A1 1.97955 0.00227 0.00000 0.00028 -0.00067 1.97889 A2 1.92349 -0.00043 0.00000 0.00055 0.00082 1.92430 A3 1.87052 -0.00059 0.00000 0.00285 0.00311 1.87363 A4 1.91315 0.00054 0.00000 0.00547 0.00582 1.91897 A5 1.91373 -0.00224 0.00000 -0.00770 -0.00747 1.90627 A6 1.85913 0.00027 0.00000 -0.00182 -0.00193 1.85719 A7 1.65720 0.00588 0.00000 -0.00270 -0.00268 1.65452 A8 2.02546 0.00066 0.00000 -0.00576 -0.00613 2.01933 A9 2.08921 -0.00168 0.00000 0.00348 0.00311 2.09232 A10 1.67070 -0.00376 0.00000 0.04844 0.04856 1.71926 A11 1.69007 0.00043 0.00000 0.00193 0.00196 1.69203 A12 2.11468 0.00017 0.00000 -0.01422 -0.01470 2.09998 A13 2.01504 0.00058 0.00000 0.01356 0.01406 2.02910 A14 2.11261 -0.00036 0.00000 -0.00953 -0.01051 2.10211 A15 2.09248 0.00006 0.00000 -0.00004 0.00038 2.09287 A16 1.98399 -0.00122 0.00000 -0.00298 -0.00413 1.97986 A17 1.90337 0.00068 0.00000 0.00359 0.00382 1.90718 A18 1.90723 0.00186 0.00000 0.01146 0.01199 1.91923 A19 1.89382 -0.00050 0.00000 -0.00959 -0.00930 1.88451 A20 1.84944 -0.00038 0.00000 0.01179 0.01159 1.86103 A21 1.54401 -0.00292 0.00000 0.00859 0.00900 1.55301 A22 1.85883 0.00871 0.00000 0.03261 0.03226 1.89109 A23 1.70242 -0.00321 0.00000 0.02732 0.02710 1.72951 A24 2.18576 0.00081 0.00000 0.01233 0.01077 2.19653 A25 2.14946 -0.00144 0.00000 -0.04456 -0.04507 2.10439 A26 1.86773 -0.00040 0.00000 0.00192 0.00117 1.86890 A27 2.20842 0.00017 0.00000 -0.00019 -0.00038 2.20804 A28 1.87029 -0.00015 0.00000 -0.00343 -0.00298 1.86731 A29 2.08856 0.00049 0.00000 0.00967 0.00928 2.09784 A30 2.10582 -0.00002 0.00000 0.00202 0.00223 2.10806 A31 2.06990 0.00054 0.00000 -0.00925 -0.00972 2.06018 A32 2.09289 -0.00026 0.00000 0.00711 0.00737 2.10026 A33 2.06163 0.00056 0.00000 -0.00021 -0.00040 2.06123 A34 2.11303 -0.00120 0.00000 -0.00590 -0.00580 2.10723 A35 2.09360 0.00087 0.00000 0.00620 0.00629 2.09990 A36 2.35476 -0.00060 0.00000 -0.00263 -0.00290 2.35186 A37 1.90351 0.00033 0.00000 -0.00332 -0.00289 1.90062 A38 2.02484 0.00028 0.00000 0.00613 0.00587 2.03070 A39 2.35256 0.00006 0.00000 0.00071 0.00073 2.35329 A40 1.90017 0.00005 0.00000 0.00224 0.00217 1.90235 A41 2.03032 -0.00012 0.00000 -0.00304 -0.00302 2.02730 A42 1.88282 0.00018 0.00000 0.00257 0.00248 1.88530 A43 3.89122 0.00065 0.00000 0.00848 0.00786 3.89908 A44 2.15335 0.00001 0.00000 -0.01059 -0.01060 2.14276 D1 -1.11526 -0.00369 0.00000 -0.03446 -0.03451 -1.14977 D2 -2.84044 -0.00255 0.00000 -0.08664 -0.08671 -2.92715 D3 0.64356 0.00000 0.00000 -0.03314 -0.03322 0.61033 D4 1.03704 -0.00166 0.00000 -0.02667 -0.02675 1.01029 D5 -0.68814 -0.00052 0.00000 -0.07885 -0.07895 -0.76708 D6 2.79585 0.00203 0.00000 -0.02535 -0.02546 2.77040 D7 3.05332 -0.00189 0.00000 -0.02695 -0.02688 3.02643 D8 1.32814 -0.00075 0.00000 -0.07913 -0.07908 1.24906 D9 -1.47105 0.00180 0.00000 -0.02563 -0.02559 -1.49665 D10 -0.14917 0.00057 0.00000 0.08483 0.08472 -0.06445 D11 -2.26462 0.00152 0.00000 0.09652 0.09663 -2.16799 D12 -2.30713 -0.00091 0.00000 0.07976 0.07971 -2.22742 D13 1.86060 0.00004 0.00000 0.09145 0.09162 1.95222 D14 1.94097 -0.00026 0.00000 0.08324 0.08302 2.02400 D15 -0.17448 0.00070 0.00000 0.09493 0.09493 -0.07955 D16 -1.04306 -0.00130 0.00000 -0.06047 -0.06052 -1.10357 D17 1.16375 0.00015 0.00000 -0.03837 -0.03887 1.12489 D18 3.08897 0.00074 0.00000 -0.01816 -0.01806 3.07091 D19 0.99640 -0.00027 0.00000 -0.05958 -0.05955 0.93685 D20 -3.07997 0.00119 0.00000 -0.03748 -0.03790 -3.11787 D21 -1.15476 0.00178 0.00000 -0.01727 -0.01710 -1.17185 D22 3.13264 -0.00078 0.00000 -0.06384 -0.06352 3.06913 D23 -0.94373 0.00067 0.00000 -0.04174 -0.04187 -0.98560 D24 0.98148 0.00126 0.00000 -0.02153 -0.02106 0.96042 D25 -0.56740 -0.00047 0.00000 -0.02148 -0.02135 -0.58874 D26 2.75908 -0.00197 0.00000 -0.02273 -0.02264 2.73644 D27 1.17262 0.00632 0.00000 -0.02274 -0.02263 1.14999 D28 -1.78408 0.00482 0.00000 -0.02398 -0.02392 -1.80801 D29 2.93444 0.00214 0.00000 0.03287 0.03270 2.96714 D30 -0.02227 0.00064 0.00000 0.03162 0.03141 0.00914 D31 3.09278 -0.00060 0.00000 -0.10429 -0.10427 2.98851 D32 0.93942 -0.00062 0.00000 -0.09370 -0.09367 0.84575 D33 -1.06962 -0.00089 0.00000 -0.10859 -0.10874 -1.17836 D34 -0.42339 0.00022 0.00000 -0.09267 -0.09255 -0.51593 D35 -2.57674 0.00020 0.00000 -0.08208 -0.08195 -2.65869 D36 1.69740 -0.00008 0.00000 -0.09697 -0.09701 1.60039 D37 -2.77686 0.00072 0.00000 0.04072 0.04058 -2.73627 D38 0.54745 -0.00089 0.00000 0.04079 0.04058 0.58804 D39 -0.02619 0.00168 0.00000 0.05557 0.05549 0.02929 D40 -2.98507 0.00007 0.00000 0.05564 0.05549 -2.92958 D41 -1.83125 -0.00106 0.00000 0.05150 0.05137 -1.77988 D42 1.81894 -0.00221 0.00000 0.03650 0.03661 1.85556 D43 -0.08448 0.00221 0.00000 0.09301 0.09370 0.00922 D44 -2.71747 0.00106 0.00000 0.07802 0.07894 -2.63852 D45 2.64516 -0.00070 0.00000 0.00780 0.00759 2.65275 D46 0.01216 -0.00185 0.00000 -0.00719 -0.00717 0.00500 D47 1.20926 -0.00474 0.00000 -0.01914 -0.01951 1.18976 D48 -1.91772 -0.00614 0.00000 -0.03623 -0.03628 -1.95400 D49 -0.41578 0.00115 0.00000 -0.04009 -0.03897 -0.45475 D50 2.74042 -0.00026 0.00000 -0.05718 -0.05574 2.68468 D51 3.12716 0.00333 0.00000 0.02662 0.02617 -3.12987 D52 0.00017 0.00192 0.00000 0.00953 0.00940 0.00956 D53 3.10172 0.00083 0.00000 -0.00368 -0.00376 3.09796 D54 -0.02073 0.00120 0.00000 0.00263 0.00272 -0.01801 D55 0.42722 -0.00013 0.00000 -0.01440 -0.01436 0.41286 D56 -2.69522 0.00024 0.00000 -0.00808 -0.00788 -2.70311 D57 -0.04024 0.00202 0.00000 0.01853 0.01847 -0.02176 D58 2.91860 0.00327 0.00000 0.01844 0.01844 2.93704 D59 -3.00050 0.00039 0.00000 0.01913 0.01901 -2.98149 D60 -0.04166 0.00165 0.00000 0.01904 0.01898 -0.02269 D61 -0.01319 -0.00117 0.00000 -0.00786 -0.00766 -0.02086 D62 3.13991 -0.00226 0.00000 -0.02126 -0.02089 3.11902 D63 0.02073 0.00002 0.00000 0.00345 0.00328 0.02400 D64 -3.10571 0.00031 0.00000 0.00841 0.00836 -3.09734 Item Value Threshold Converged? Maximum Force 0.010326 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.202481 0.001800 NO RMS Displacement 0.048723 0.001200 NO Predicted change in Energy=-9.931541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401024 0.953568 -0.508620 2 6 0 1.243987 1.501076 0.253869 3 6 0 1.506527 -1.183388 0.472220 4 6 0 2.517582 -0.561356 -0.424030 5 1 0 2.345055 1.273968 -1.582929 6 1 0 3.334003 1.421471 -0.085226 7 1 0 2.436516 -0.998405 -1.454928 8 1 0 3.537194 -0.833940 -0.038464 9 6 0 -0.259080 0.572672 -1.005775 10 1 0 0.104309 1.171119 -1.846937 11 6 0 -0.143740 -0.824170 -0.877197 12 1 0 0.328280 -1.505567 -1.588638 13 1 0 1.449759 -2.283951 0.453624 14 1 0 0.995359 2.557330 0.053208 15 6 0 1.004446 -0.480747 1.563987 16 1 0 0.573903 -1.012050 2.425859 17 6 0 0.857227 0.905498 1.442812 18 1 0 0.291206 1.472233 2.197864 19 6 0 -1.480778 0.982076 -0.255634 20 6 0 -1.297038 -1.282055 -0.053697 21 8 0 -2.046486 2.043374 -0.048546 22 8 0 -1.705258 -2.367187 0.327271 23 8 0 -2.068921 -0.162296 0.317843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489930 0.000000 3 C 2.515702 2.706096 0.000000 4 C 1.521754 2.516986 1.487421 0.000000 5 H 1.122465 2.153545 3.311399 2.177435 0.000000 6 H 1.126341 2.118842 3.230435 2.170929 1.800802 7 H 2.169552 3.254154 2.147790 1.122646 2.277812 8 H 2.169588 3.285812 2.122857 1.123643 2.872254 9 C 2.732837 2.169757 2.895788 3.055208 2.757977 10 H 2.667081 2.412701 3.590044 3.293937 2.258588 11 C 3.126024 2.934598 2.161792 2.712391 3.330817 12 H 3.392647 3.643248 2.395663 2.653467 3.434127 13 H 3.508896 3.795876 1.102183 2.208587 4.196176 14 H 2.205356 1.103518 3.798662 3.503015 2.479040 15 C 2.881560 2.387763 1.392029 2.499658 3.844390 16 H 3.976580 3.388562 2.171600 3.478919 4.942999 17 C 2.488716 1.384876 2.393133 2.897160 3.391830 18 H 3.470648 2.165118 3.392223 3.995818 4.307203 19 C 3.890141 2.820159 3.760718 4.289221 4.060038 20 C 4.345185 3.781167 2.854173 3.899728 4.704959 21 O 4.602139 3.348544 4.827742 5.268426 4.715076 22 O 5.346745 4.864863 3.426069 4.653800 5.771647 23 O 4.680663 3.707595 3.721598 4.663221 5.015872 6 7 8 9 10 6 H 0.000000 7 H 2.921877 0.000000 8 H 2.265028 1.801363 0.000000 9 C 3.805011 3.152183 4.162444 0.000000 10 H 3.687442 3.209314 4.367555 1.094415 0.000000 11 C 4.214833 2.649878 3.775294 1.407482 2.232287 12 H 4.456700 2.172499 3.626465 2.236918 2.698432 13 H 4.191765 2.503776 2.588835 3.634594 4.363523 14 H 2.603573 4.122457 4.239108 2.575641 2.515174 15 C 3.430040 3.381219 3.017848 3.051207 3.895294 16 H 4.454855 4.304651 3.858200 3.870571 4.821155 17 C 2.955596 3.809974 3.521654 2.711548 3.385246 18 H 3.804431 4.904008 4.566841 3.372733 4.060298 19 C 4.837791 4.550363 5.340891 1.490929 2.253993 20 C 5.362517 3.997916 4.854981 2.328910 3.346273 21 O 5.416435 5.597109 6.281442 2.504809 2.936146 22 O 6.318088 4.712122 5.474295 3.537120 4.530047 23 O 5.644677 4.913325 5.657437 2.359591 3.344727 11 12 13 14 15 11 C 0.000000 12 H 1.092362 0.000000 13 H 2.537969 2.456508 0.000000 14 H 3.687511 4.432582 4.879018 0.000000 15 C 2.719494 3.383268 2.163968 3.393000 0.000000 16 H 3.385334 4.052169 2.504908 4.306689 1.100215 17 C 3.062047 3.909311 3.391486 2.163014 1.399297 18 H 3.862466 4.817289 4.300412 2.504559 2.173624 19 C 2.331638 3.352307 4.445001 2.950942 3.409869 20 C 1.489264 2.246700 2.967502 4.472962 2.925034 21 O 3.539761 4.539425 5.585843 3.086636 4.275469 22 O 2.503993 2.923760 3.158643 5.623105 3.525707 23 O 2.360619 3.344492 4.111079 4.105632 3.331647 16 17 18 19 20 16 H 0.000000 17 C 2.173395 0.000000 18 H 2.510690 1.100760 0.000000 19 C 3.922838 2.890822 3.065915 0.000000 20 C 3.117935 3.415521 3.895914 2.280532 0.000000 21 O 4.724906 3.456944 3.292015 1.220354 3.408837 22 O 3.381573 4.303629 4.714460 3.407012 1.220366 23 O 3.485733 3.311810 3.431671 1.408679 1.409860 21 22 23 21 O 0.000000 22 O 4.439676 0.000000 23 O 2.236006 2.234700 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 2.422105 0.723165 -0.507744 2 6 0 1.326303 1.334475 0.295630 3 6 0 1.288947 -1.371352 0.303247 4 6 0 2.369937 -0.797310 -0.541948 5 1 0 2.410806 1.130370 -1.553681 6 1 0 3.397494 1.050507 -0.049368 7 1 0 2.249686 -1.141182 -1.603845 8 1 0 3.349965 -1.210296 -0.179233 9 6 0 -0.259561 0.679046 -1.032260 10 1 0 0.174685 1.297163 -1.824160 11 6 0 -0.300265 -0.727721 -1.013374 12 1 0 0.099523 -1.399793 -1.776095 13 1 0 1.111140 -2.454057 0.198643 14 1 0 1.197525 2.424154 0.178287 15 6 0 0.858464 -0.704481 1.446800 16 1 0 0.364720 -1.250247 2.264621 17 6 0 0.866252 0.694739 1.434477 18 1 0 0.360017 1.260224 2.231738 19 6 0 -1.434775 1.161644 -0.251977 20 6 0 -1.503890 -1.117713 -0.227818 21 8 0 -1.881520 2.259723 0.037683 22 8 0 -2.032609 -2.177282 0.067245 23 8 0 -2.150455 0.048334 0.230433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572994 0.8556270 0.6502980 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 468.5358709794 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.014358 -0.002978 0.012107 Ang= 2.18 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) = -0.511892570992E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 0.000706974 0.000669281 -0.000411084 2 6 0.003774838 0.005972480 -0.005798621 3 6 -0.000742947 -0.002722028 0.002788118 4 6 0.000359366 0.001179572 -0.002270039 5 1 -0.000210599 -0.000010000 0.000117983 6 1 0.000016496 -0.000079159 -0.000034097 7 1 0.000910998 -0.001000789 -0.000176899 8 1 0.000935486 -0.000320840 0.000639949 9 6 -0.002405847 -0.000068920 -0.002280166 10 1 0.000306569 -0.000038952 0.001526127 11 6 -0.001750890 0.002231670 0.000164610 12 1 0.000131903 -0.000068350 -0.000497284 13 1 0.000963581 -0.000513660 0.000723088 14 1 -0.000972055 -0.000641309 0.000058099 15 6 -0.000835569 -0.000758063 -0.000982974 16 1 0.000061400 -0.000036457 0.000199804 17 6 -0.002942892 -0.003220732 0.005337703 18 1 0.000435652 -0.000111626 0.000709516 19 6 0.001952635 -0.000981933 0.000008746 20 6 -0.000546693 0.000782575 0.000196649 21 8 -0.000325805 0.000004888 -0.000120734 22 8 0.000498991 0.000063344 0.000450026 23 8 -0.000321592 -0.000330991 -0.000348521 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972480 RMS 0.001669730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007713841 RMS 0.001167201 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 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 --- -0.15608 0.00007 0.00513 0.00880 0.01077 Eigenvalues --- 0.01342 0.01474 0.01523 0.02211 0.02309 Eigenvalues --- 0.02840 0.02942 0.03196 0.03414 0.03637 Eigenvalues --- 0.03872 0.04001 0.04447 0.04927 0.05082 Eigenvalues --- 0.05346 0.05917 0.06782 0.07710 0.08397 Eigenvalues --- 0.08721 0.09536 0.10089 0.10279 0.10783 Eigenvalues --- 0.11857 0.13081 0.14227 0.16573 0.16895 Eigenvalues --- 0.18184 0.20702 0.23841 0.26117 0.27913 Eigenvalues --- 0.29840 0.30375 0.31281 0.31601 0.32214 Eigenvalues --- 0.32551 0.32634 0.35091 0.35742 0.36664 Eigenvalues --- 0.36904 0.39572 0.40037 0.42098 0.43332 Eigenvalues --- 0.46936 0.49483 0.50234 0.59353 0.67831 Eigenvalues --- 0.80746 1.19042 1.20383 Eigenvectors required to have negative eigenvalues: R5 D44 D1 D34 D27 1 -0.66587 0.17017 0.16581 -0.16446 -0.16102 D38 D49 D50 D25 D56 1 0.15887 -0.15448 -0.14319 -0.13590 0.13587 RFO step: Lambda0=6.767196822D-05 Lambda=-1.26172793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08692456 RMS(Int)= 0.00363268 Iteration 2 RMS(Cart)= 0.00505506 RMS(Int)= 0.00059063 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00059057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81556 0.00151 0.00000 -0.00185 -0.00226 2.81330 R2 2.87570 0.00266 0.00000 0.00787 0.00724 2.88294 R3 2.12115 -0.00011 0.00000 0.00090 0.00090 2.12205 R4 2.12848 -0.00003 0.00000 -0.00119 -0.00119 2.12728 R5 4.10025 0.00155 0.00000 -0.04819 -0.04819 4.05206 R6 2.08535 -0.00041 0.00000 -0.00378 -0.00378 2.08156 R7 2.61704 0.00771 0.00000 0.02949 0.02975 2.64679 R8 2.81082 0.00355 0.00000 0.00950 0.00943 2.82024 R9 2.08282 0.00045 0.00000 0.00185 0.00185 2.08468 R10 2.63055 0.00045 0.00000 0.00141 0.00173 2.63228 R11 2.12149 0.00049 0.00000 0.00146 0.00146 2.12295 R12 2.12338 0.00115 0.00000 0.01023 0.01023 2.13360 R13 2.06814 -0.00109 0.00000 -0.00552 -0.00552 2.06263 R14 2.65975 -0.00221 0.00000 0.00011 0.00004 2.65980 R15 2.81745 -0.00101 0.00000 -0.00377 -0.00387 2.81358 R16 2.06426 0.00042 0.00000 0.00150 0.00150 2.06576 R17 2.81430 0.00000 0.00000 -0.00254 -0.00248 2.81182 R18 2.07911 0.00015 0.00000 0.00144 0.00144 2.08054 R19 2.64429 0.00168 0.00000 -0.00651 -0.00590 2.63838 R20 2.08013 0.00021 0.00000 0.00004 0.00004 2.08017 R21 2.30613 0.00013 0.00000 0.00053 0.00053 2.30667 R22 2.66202 -0.00021 0.00000 -0.00044 -0.00043 2.66158 R23 2.30616 -0.00008 0.00000 0.00040 0.00040 2.30655 R24 2.66425 -0.00095 0.00000 -0.00202 -0.00191 2.66234 A1 1.97889 0.00115 0.00000 0.00715 0.00351 1.98240 A2 1.92430 -0.00057 0.00000 -0.00924 -0.00794 1.91636 A3 1.87363 -0.00017 0.00000 0.00629 0.00706 1.88070 A4 1.91897 0.00063 0.00000 -0.00162 -0.00066 1.91831 A5 1.90627 -0.00133 0.00000 -0.00137 -0.00016 1.90611 A6 1.85719 0.00020 0.00000 -0.00149 -0.00193 1.85526 A7 1.65452 0.00319 0.00000 0.00327 0.00322 1.65774 A8 2.01933 0.00090 0.00000 0.01350 0.01418 2.03350 A9 2.09232 -0.00204 0.00000 0.00945 0.00826 2.10058 A10 1.71926 -0.00256 0.00000 -0.01054 -0.01075 1.70850 A11 1.69203 -0.00035 0.00000 -0.00584 -0.00559 1.68643 A12 2.09998 0.00103 0.00000 -0.01737 -0.01703 2.08295 A13 2.02910 0.00034 0.00000 0.00373 0.00427 2.03337 A14 2.10211 -0.00060 0.00000 -0.01576 -0.01725 2.08485 A15 2.09287 0.00013 0.00000 0.00047 0.00088 2.09374 A16 1.97986 0.00055 0.00000 0.00430 0.00160 1.98146 A17 1.90718 -0.00044 0.00000 -0.00782 -0.00740 1.89978 A18 1.91923 -0.00017 0.00000 0.00023 0.00143 1.92066 A19 1.88451 -0.00046 0.00000 -0.01710 -0.01625 1.86826 A20 1.86103 -0.00026 0.00000 -0.00581 -0.00651 1.85452 A21 1.55301 -0.00054 0.00000 -0.01284 -0.01271 1.54030 A22 1.89109 0.00079 0.00000 -0.02546 -0.02550 1.86559 A23 1.72951 -0.00043 0.00000 0.05444 0.05468 1.78420 A24 2.19653 0.00039 0.00000 0.00898 0.00867 2.20520 A25 2.10439 0.00006 0.00000 -0.01065 -0.01061 2.09378 A26 1.86890 -0.00035 0.00000 -0.00426 -0.00408 1.86482 A27 2.20804 -0.00034 0.00000 -0.00941 -0.00939 2.19864 A28 1.86731 0.00049 0.00000 0.00210 0.00193 1.86924 A29 2.09784 0.00004 0.00000 0.01222 0.01232 2.11016 A30 2.10806 -0.00053 0.00000 -0.00023 0.00002 2.10807 A31 2.06018 0.00138 0.00000 0.00381 0.00293 2.06311 A32 2.10026 -0.00059 0.00000 0.00078 0.00112 2.10138 A33 2.06123 0.00016 0.00000 0.00511 0.00426 2.06550 A34 2.10723 0.00027 0.00000 -0.00334 -0.00299 2.10424 A35 2.09990 -0.00026 0.00000 0.00111 0.00153 2.10142 A36 2.35186 -0.00017 0.00000 -0.00173 -0.00163 2.35023 A37 1.90062 0.00070 0.00000 0.00513 0.00491 1.90552 A38 2.03070 -0.00053 0.00000 -0.00342 -0.00333 2.02737 A39 2.35329 -0.00013 0.00000 -0.00217 -0.00225 2.35104 A40 1.90235 -0.00006 0.00000 0.00107 0.00102 1.90336 A41 2.02730 0.00020 0.00000 0.00156 0.00148 2.02878 A42 1.88530 -0.00076 0.00000 -0.00352 -0.00356 1.88174 A43 3.89908 0.00038 0.00000 0.00453 0.00303 3.90211 A44 2.14276 0.00118 0.00000 0.03559 0.03554 2.17830 D1 -1.14977 -0.00226 0.00000 -0.11668 -0.11649 -1.26627 D2 -2.92715 -0.00117 0.00000 -0.10901 -0.10868 -3.03583 D3 0.61033 -0.00115 0.00000 -0.11970 -0.11947 0.49087 D4 1.01029 -0.00103 0.00000 -0.12066 -0.12088 0.88941 D5 -0.76708 0.00005 0.00000 -0.11298 -0.11307 -0.88015 D6 2.77040 0.00008 0.00000 -0.12367 -0.12385 2.64655 D7 3.02643 -0.00118 0.00000 -0.12373 -0.12341 2.90302 D8 1.24906 -0.00010 0.00000 -0.11606 -0.11560 1.13346 D9 -1.49665 -0.00007 0.00000 -0.12675 -0.12639 -1.62303 D10 -0.06445 -0.00005 0.00000 0.15199 0.15220 0.08775 D11 -2.16799 0.00049 0.00000 0.17650 0.17694 -1.99105 D12 -2.22742 -0.00062 0.00000 0.16013 0.16055 -2.06687 D13 1.95222 -0.00008 0.00000 0.18464 0.18530 2.13752 D14 2.02400 -0.00045 0.00000 0.16365 0.16335 2.18735 D15 -0.07955 0.00009 0.00000 0.18815 0.18810 0.10855 D16 -1.10357 -0.00090 0.00000 -0.07221 -0.07292 -1.17649 D17 1.12489 -0.00051 0.00000 -0.07368 -0.07396 1.05092 D18 3.07091 -0.00083 0.00000 -0.06321 -0.06403 3.00688 D19 0.93685 0.00026 0.00000 -0.05948 -0.05957 0.87729 D20 -3.11787 0.00065 0.00000 -0.06094 -0.06061 3.10470 D21 -1.17185 0.00032 0.00000 -0.05048 -0.05068 -1.22253 D22 3.06913 0.00064 0.00000 -0.08150 -0.08102 2.98811 D23 -0.98560 0.00102 0.00000 -0.08297 -0.08206 -1.06766 D24 0.96042 0.00070 0.00000 -0.07250 -0.07213 0.88829 D25 -0.58874 0.00030 0.00000 0.01409 0.01466 -0.57409 D26 2.73644 -0.00068 0.00000 -0.00373 -0.00359 2.73285 D27 1.14999 0.00339 0.00000 0.01650 0.01686 1.16686 D28 -1.80801 0.00240 0.00000 -0.00132 -0.00139 -1.80940 D29 2.96714 0.00041 0.00000 -0.00448 -0.00374 2.96340 D30 0.00914 -0.00058 0.00000 -0.02230 -0.02199 -0.01285 D31 2.98851 0.00079 0.00000 -0.07475 -0.07471 2.91379 D32 0.84575 -0.00040 0.00000 -0.11034 -0.11025 0.73550 D33 -1.17836 0.00026 0.00000 -0.09393 -0.09428 -1.27263 D34 -0.51593 0.00046 0.00000 -0.10853 -0.10813 -0.62406 D35 -2.65869 -0.00073 0.00000 -0.14412 -0.14367 -2.80236 D36 1.60039 -0.00007 0.00000 -0.12770 -0.12769 1.47270 D37 -2.73627 0.00023 0.00000 0.03105 0.03057 -2.70570 D38 0.58804 -0.00133 0.00000 0.00415 0.00336 0.59140 D39 0.02929 -0.00008 0.00000 -0.00345 -0.00349 0.02580 D40 -2.92958 -0.00163 0.00000 -0.03036 -0.03070 -2.96028 D41 -1.77988 -0.00014 0.00000 0.07106 0.07107 -1.70881 D42 1.85556 -0.00056 0.00000 0.05661 0.05666 1.91221 D43 0.00922 -0.00001 0.00000 0.03774 0.03769 0.04691 D44 -2.63852 -0.00043 0.00000 0.02329 0.02328 -2.61525 D45 2.65275 0.00017 0.00000 0.02182 0.02172 2.67447 D46 0.00500 -0.00025 0.00000 0.00737 0.00731 0.01231 D47 1.18976 -0.00034 0.00000 -0.00187 -0.00204 1.18771 D48 -1.95400 -0.00048 0.00000 -0.01212 -0.01232 -1.96633 D49 -0.45475 0.00054 0.00000 -0.01746 -0.01738 -0.47212 D50 2.68468 0.00040 0.00000 -0.02770 -0.02766 2.65702 D51 -3.12987 0.00025 0.00000 -0.00915 -0.00908 -3.13895 D52 0.00956 0.00011 0.00000 -0.01939 -0.01936 -0.00980 D53 3.09796 0.00050 0.00000 0.03111 0.03116 3.12912 D54 -0.01801 0.00031 0.00000 0.00693 0.00697 -0.01104 D55 0.41286 0.00025 0.00000 0.02485 0.02479 0.43765 D56 -2.70311 0.00006 0.00000 0.00066 0.00060 -2.70251 D57 -0.02176 0.00093 0.00000 0.04049 0.04033 0.01857 D58 2.93704 0.00197 0.00000 0.05774 0.05806 2.99509 D59 -2.98149 -0.00062 0.00000 0.01383 0.01335 -2.96814 D60 -0.02269 0.00042 0.00000 0.03108 0.03108 0.00839 D61 -0.02086 0.00009 0.00000 0.02373 0.02372 0.00287 D62 3.11902 -0.00001 0.00000 0.01561 0.01558 3.13460 D63 0.02400 -0.00026 0.00000 -0.01921 -0.01917 0.00483 D64 -3.09734 -0.00041 0.00000 -0.03826 -0.03828 -3.13562 Item Value Threshold Converged? Maximum Force 0.007714 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.338847 0.001800 NO RMS Displacement 0.086691 0.001200 NO Predicted change in Energy=-8.843674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380514 0.908398 -0.567290 2 6 0 1.265703 1.494854 0.226184 3 6 0 1.486546 -1.203057 0.488716 4 6 0 2.546304 -0.595046 -0.368326 5 1 0 2.232610 1.135946 -1.656943 6 1 0 3.330473 1.429457 -0.261845 7 1 0 2.592752 -1.125323 -1.357627 8 1 0 3.535234 -0.788757 0.140846 9 6 0 -0.289320 0.643651 -0.980132 10 1 0 0.033514 1.293389 -1.795597 11 6 0 -0.137052 -0.754167 -0.916984 12 1 0 0.364131 -1.379725 -1.660275 13 1 0 1.423622 -2.304423 0.486815 14 1 0 1.036234 2.556303 0.041778 15 6 0 0.975582 -0.478901 1.563336 16 1 0 0.528353 -0.993469 2.427830 17 6 0 0.872094 0.907528 1.435255 18 1 0 0.349197 1.500264 2.201388 19 6 0 -1.512672 0.980065 -0.201026 20 6 0 -1.273671 -1.282294 -0.115003 21 8 0 -2.101010 2.015232 0.067754 22 8 0 -1.633399 -2.394701 0.235642 23 8 0 -2.080664 -0.205948 0.303440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488736 0.000000 3 C 2.524395 2.719636 0.000000 4 C 1.525587 2.522114 1.492409 0.000000 5 H 1.122942 2.147066 3.260583 2.180659 0.000000 6 H 1.125709 2.122669 3.300537 2.173678 1.799375 7 H 2.192190 3.336891 2.153768 1.123418 2.309249 8 H 2.171444 3.220704 2.118911 1.129055 2.938258 9 C 2.714507 2.144258 2.953227 3.154274 2.657172 10 H 2.676820 2.376231 3.682612 3.452159 2.209081 11 C 3.037194 2.886633 2.193984 2.743491 3.120155 12 H 3.239741 3.554541 2.430882 2.654568 3.133660 13 H 3.514114 3.811478 1.103163 2.216675 4.133558 14 H 2.212159 1.101516 3.812522 3.518451 2.516820 15 C 2.904823 2.401635 1.392945 2.492383 3.815501 16 H 4.002293 3.403334 2.173068 3.471218 4.911647 17 C 2.507094 1.400619 2.393336 2.883333 3.385982 18 H 3.484556 2.177486 3.396285 3.977566 4.308909 19 C 3.911034 2.857776 3.773205 4.357092 4.021335 20 C 4.284479 3.778542 2.826579 3.889561 4.529842 21 O 4.659659 3.410374 4.837887 5.348013 4.746366 22 O 5.259911 4.851136 3.349346 4.590583 5.567170 23 O 4.679962 3.754579 3.708576 4.691641 4.924237 6 7 8 9 10 6 H 0.000000 7 H 2.876086 0.000000 8 H 2.263750 1.801936 0.000000 9 C 3.773106 3.402663 4.235045 0.000000 10 H 3.638797 3.548476 4.510786 1.091496 0.000000 11 C 4.149837 2.789937 3.821765 1.407505 2.234623 12 H 4.318136 2.263419 3.694479 2.232408 2.696880 13 H 4.258924 2.481755 2.622183 3.711771 4.481747 14 H 2.574005 4.235027 4.176631 2.541581 2.444656 15 C 3.538167 3.400754 2.944708 3.054396 3.912919 16 H 4.577860 4.313794 3.783324 3.868199 4.828242 17 C 3.032522 3.859189 3.412506 2.693067 3.360135 18 H 3.867886 4.959217 4.431285 3.356122 4.014765 19 C 4.864330 4.756563 5.359755 1.488882 2.243105 20 C 5.345400 4.064232 4.840930 2.329519 3.341747 21 O 5.472913 5.824620 6.295629 2.502302 2.923923 22 O 6.285834 4.691501 5.413208 3.537830 4.528415 23 O 5.681065 5.044324 5.648399 2.361840 3.335223 11 12 13 14 15 11 C 0.000000 12 H 1.093155 0.000000 13 H 2.609530 2.566628 0.000000 14 H 3.640747 4.340625 4.896405 0.000000 15 C 2.732346 3.402502 2.166141 3.395774 0.000000 16 H 3.418744 4.109594 2.507518 4.307212 1.100975 17 C 3.051661 3.882249 3.394163 2.164990 1.396173 18 H 3.878549 4.817364 4.309268 2.500231 2.171764 19 C 2.326476 3.349688 4.459014 3.006726 3.381267 20 C 1.487950 2.253831 2.946577 4.482753 2.919144 21 O 3.535026 4.537481 5.590890 3.183667 4.233543 22 O 2.501791 2.935099 3.068651 5.628230 3.498550 23 O 2.359577 3.348275 4.088672 4.172955 3.316999 16 17 18 19 20 16 H 0.000000 17 C 2.171901 0.000000 18 H 2.510394 1.100780 0.000000 19 C 3.869303 2.893058 3.083627 0.000000 20 C 3.129969 3.435539 3.967618 2.276575 0.000000 21 O 4.640667 3.454912 3.289544 1.220637 3.404639 22 O 3.382649 4.315239 4.792243 3.405041 1.220576 23 O 3.455458 3.352553 3.523860 1.408449 1.408848 21 22 23 21 O 0.000000 22 O 4.437832 0.000000 23 O 2.233742 2.235013 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 2.378734 0.744570 -0.585480 2 6 0 1.309302 1.379287 0.232925 3 6 0 1.308621 -1.337406 0.359403 4 6 0 2.420543 -0.775458 -0.462258 5 1 0 2.257874 1.037747 -1.662716 6 1 0 3.365532 1.170616 -0.250913 7 1 0 2.431174 -1.257484 -1.476953 8 1 0 3.386692 -1.074296 0.039753 9 6 0 -0.300637 0.719023 -1.020067 10 1 0 0.079886 1.380397 -1.800547 11 6 0 -0.262727 -0.687954 -1.027190 12 1 0 0.191571 -1.314169 -1.799496 13 1 0 1.156583 -2.428511 0.301592 14 1 0 1.168065 2.463797 0.101677 15 6 0 0.850111 -0.628860 1.467567 16 1 0 0.356207 -1.148019 2.303437 17 6 0 0.860378 0.766064 1.409427 18 1 0 0.381606 1.360229 2.202813 19 6 0 -1.498424 1.114397 -0.229019 20 6 0 -1.444366 -1.161368 -0.256733 21 8 0 -2.002836 2.179229 0.089812 22 8 0 -1.895737 -2.256985 0.036002 23 8 0 -2.164478 -0.045253 0.212923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561685 0.8548848 0.6496630 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 468.2833938579 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.005090 0.000343 -0.017492 Ang= 2.09 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) = -0.510699221970E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 0.000692342 -0.002566825 -0.000883099 2 6 -0.003703009 -0.003163995 0.008557979 3 6 0.000930472 0.001874110 -0.000630375 4 6 -0.000075646 -0.000333383 0.001507449 5 1 0.000385507 -0.000222462 -0.000102324 6 1 0.000083783 -0.000429070 0.000336409 7 1 -0.000545762 0.001880960 0.000456312 8 1 -0.001192715 0.000235776 -0.000842100 9 6 0.000650173 -0.001312377 0.000262496 10 1 0.000585172 0.000600013 -0.001429812 11 6 0.000143739 -0.001956670 -0.000332338 12 1 0.000155461 -0.000018777 0.001146328 13 1 -0.000726733 0.001073061 -0.001023610 14 1 0.000437731 0.000687885 -0.000352577 15 6 0.000564586 -0.000959957 -0.001126592 16 1 -0.000313302 0.000148501 -0.000419684 17 6 0.002472841 0.003850727 -0.005979751 18 1 0.000072526 -0.000036175 -0.000402104 19 6 -0.001904050 0.001362262 0.001156145 20 6 0.001357096 -0.000844913 0.000297894 21 8 0.000009903 0.000066364 -0.000093926 22 8 -0.000448445 -0.000342995 -0.000082152 23 8 0.000368331 0.000407938 -0.000020565 ------------------------------------------------------------------- Cartesian Forces: Max 0.008557979 RMS 0.001712158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008249325 RMS 0.001213815 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 20 21 22 23 24 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 --- -0.15688 0.00064 0.00517 0.00854 0.01075 Eigenvalues --- 0.01336 0.01442 0.01505 0.02199 0.02303 Eigenvalues --- 0.02846 0.02950 0.03189 0.03409 0.03644 Eigenvalues --- 0.03869 0.03999 0.04436 0.05002 0.05106 Eigenvalues --- 0.05326 0.05929 0.06784 0.07752 0.08386 Eigenvalues --- 0.08722 0.09607 0.10117 0.10305 0.10883 Eigenvalues --- 0.11885 0.13047 0.14184 0.16567 0.16845 Eigenvalues --- 0.18071 0.20712 0.23878 0.26119 0.27903 Eigenvalues --- 0.29786 0.30381 0.31286 0.31600 0.32205 Eigenvalues --- 0.32560 0.32644 0.35143 0.35809 0.36666 Eigenvalues --- 0.36899 0.39505 0.40056 0.42084 0.43379 Eigenvalues --- 0.46964 0.49586 0.50314 0.59382 0.67826 Eigenvalues --- 0.80752 1.19043 1.20386 Eigenvectors required to have negative eigenvalues: R5 D44 D34 D1 D27 1 0.66602 -0.17377 0.16841 -0.16348 0.16074 D38 D49 D50 D56 D25 1 -0.15767 0.15345 0.14232 -0.13629 0.13424 RFO step: Lambda0=2.227355115D-05 Lambda=-8.07722012D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03834573 RMS(Int)= 0.00057157 Iteration 2 RMS(Cart)= 0.00090747 RMS(Int)= 0.00005341 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81330 0.00101 0.00000 0.00561 0.00556 2.81887 R2 2.88294 -0.00418 0.00000 -0.00680 -0.00685 2.87609 R3 2.12205 0.00000 0.00000 -0.00044 -0.00044 2.12161 R4 2.12728 -0.00004 0.00000 0.00047 0.00047 2.12775 R5 4.05206 -0.00036 0.00000 0.03106 0.03106 4.08312 R6 2.08156 0.00063 0.00000 0.00141 0.00141 2.08297 R7 2.64679 -0.00825 0.00000 -0.01585 -0.01584 2.63095 R8 2.82024 -0.00300 0.00000 -0.00401 -0.00400 2.81624 R9 2.08468 -0.00103 0.00000 -0.00214 -0.00214 2.08254 R10 2.63228 -0.00135 0.00000 -0.00084 -0.00081 2.63148 R11 2.12295 -0.00131 0.00000 -0.00312 -0.00312 2.11983 R12 2.13360 -0.00146 0.00000 -0.00571 -0.00571 2.12790 R13 2.06263 0.00160 0.00000 0.00311 0.00311 2.06574 R14 2.65980 0.00223 0.00000 0.00187 0.00186 2.66166 R15 2.81358 0.00162 0.00000 0.00208 0.00207 2.81565 R16 2.06576 -0.00070 0.00000 -0.00098 -0.00098 2.06478 R17 2.81182 -0.00019 0.00000 0.00132 0.00132 2.81314 R18 2.08054 -0.00027 0.00000 -0.00079 -0.00079 2.07975 R19 2.63838 -0.00006 0.00000 0.00367 0.00371 2.64210 R20 2.08017 -0.00033 0.00000 -0.00036 -0.00036 2.07981 R21 2.30667 0.00003 0.00000 -0.00020 -0.00020 2.30646 R22 2.66158 0.00021 0.00000 0.00052 0.00052 2.66210 R23 2.30655 0.00042 0.00000 0.00003 0.00003 2.30658 R24 2.66234 0.00105 0.00000 0.00051 0.00052 2.66286 A1 1.98240 -0.00020 0.00000 0.00153 0.00121 1.98361 A2 1.91636 0.00081 0.00000 0.00242 0.00254 1.91890 A3 1.88070 -0.00023 0.00000 -0.00351 -0.00345 1.87725 A4 1.91831 -0.00131 0.00000 -0.00077 -0.00070 1.91761 A5 1.90611 0.00094 0.00000 -0.00144 -0.00132 1.90478 A6 1.85526 0.00002 0.00000 0.00171 0.00167 1.85694 A7 1.65774 -0.00112 0.00000 -0.00832 -0.00837 1.64937 A8 2.03350 -0.00106 0.00000 -0.01097 -0.01089 2.02261 A9 2.10058 0.00140 0.00000 -0.00420 -0.00430 2.09628 A10 1.70850 0.00256 0.00000 0.00565 0.00557 1.71407 A11 1.68643 -0.00194 0.00000 0.00085 0.00084 1.68727 A12 2.08295 -0.00011 0.00000 0.01572 0.01574 2.09869 A13 2.03337 -0.00052 0.00000 -0.00337 -0.00333 2.03004 A14 2.08485 0.00047 0.00000 0.00398 0.00387 2.08873 A15 2.09374 0.00023 0.00000 0.00234 0.00238 2.09612 A16 1.98146 -0.00083 0.00000 -0.00095 -0.00116 1.98030 A17 1.89978 0.00056 0.00000 0.00515 0.00517 1.90495 A18 1.92066 0.00104 0.00000 0.00288 0.00296 1.92362 A19 1.86826 0.00068 0.00000 0.00615 0.00621 1.87446 A20 1.85452 -0.00007 0.00000 0.00522 0.00513 1.85966 A21 1.54030 0.00086 0.00000 0.00635 0.00641 1.54671 A22 1.86559 -0.00167 0.00000 0.00919 0.00915 1.87474 A23 1.78420 0.00034 0.00000 -0.02550 -0.02544 1.75876 A24 2.20520 0.00014 0.00000 -0.00443 -0.00449 2.20071 A25 2.09378 -0.00005 0.00000 0.00750 0.00751 2.10129 A26 1.86482 0.00013 0.00000 0.00098 0.00100 1.86582 A27 2.19864 0.00049 0.00000 0.00362 0.00360 2.20225 A28 1.86924 -0.00013 0.00000 -0.00008 -0.00010 1.86914 A29 2.11016 -0.00022 0.00000 -0.00690 -0.00689 2.10327 A30 2.10807 0.00018 0.00000 0.00000 -0.00001 2.10807 A31 2.06311 -0.00029 0.00000 0.00015 0.00007 2.06318 A32 2.10138 -0.00002 0.00000 -0.00210 -0.00210 2.09928 A33 2.06550 -0.00098 0.00000 -0.00237 -0.00244 2.06306 A34 2.10424 0.00028 0.00000 0.00317 0.00319 2.10743 A35 2.10142 0.00055 0.00000 -0.00169 -0.00166 2.09976 A36 2.35023 0.00034 0.00000 0.00158 0.00158 2.35181 A37 1.90552 -0.00089 0.00000 -0.00227 -0.00229 1.90323 A38 2.02737 0.00055 0.00000 0.00075 0.00076 2.02813 A39 2.35104 0.00028 0.00000 0.00185 0.00184 2.35287 A40 1.90336 -0.00015 0.00000 -0.00128 -0.00128 1.90208 A41 2.02878 -0.00012 0.00000 -0.00058 -0.00059 2.02819 A42 1.88174 0.00104 0.00000 0.00275 0.00275 1.88449 A43 3.90211 0.00021 0.00000 0.00193 0.00181 3.90392 A44 2.17830 -0.00147 0.00000 -0.02104 -0.02106 2.15724 D1 -1.26627 0.00330 0.00000 0.04364 0.04367 -1.22260 D2 -3.03583 0.00120 0.00000 0.04369 0.04372 -2.99211 D3 0.49087 0.00062 0.00000 0.03870 0.03874 0.52961 D4 0.88941 0.00207 0.00000 0.04558 0.04558 0.93499 D5 -0.88015 -0.00003 0.00000 0.04564 0.04563 -0.83452 D6 2.64655 -0.00061 0.00000 0.04065 0.04064 2.68719 D7 2.90302 0.00240 0.00000 0.04695 0.04699 2.95001 D8 1.13346 0.00029 0.00000 0.04701 0.04704 1.18050 D9 -1.62303 -0.00028 0.00000 0.04201 0.04206 -1.58097 D10 0.08775 0.00063 0.00000 -0.04356 -0.04353 0.04422 D11 -1.99105 -0.00009 0.00000 -0.05426 -0.05422 -2.04527 D12 -2.06687 0.00070 0.00000 -0.04725 -0.04720 -2.11407 D13 2.13752 -0.00001 0.00000 -0.05795 -0.05789 2.07963 D14 2.18735 0.00087 0.00000 -0.04805 -0.04806 2.13929 D15 0.10855 0.00016 0.00000 -0.05875 -0.05875 0.04980 D16 -1.17649 0.00088 0.00000 0.03889 0.03883 -1.13766 D17 1.05092 0.00102 0.00000 0.03826 0.03827 1.08919 D18 3.00688 0.00070 0.00000 0.03204 0.03197 3.03884 D19 0.87729 0.00001 0.00000 0.02694 0.02692 0.90420 D20 3.10470 0.00014 0.00000 0.02632 0.02635 3.13106 D21 -1.22253 -0.00017 0.00000 0.02009 0.02005 -1.20248 D22 2.98811 0.00001 0.00000 0.04461 0.04464 3.03275 D23 -1.06766 0.00014 0.00000 0.04398 0.04408 -1.02358 D24 0.88829 -0.00017 0.00000 0.03775 0.03777 0.92607 D25 -0.57409 -0.00030 0.00000 -0.00932 -0.00924 -0.58333 D26 2.73285 0.00065 0.00000 -0.00301 -0.00297 2.72988 D27 1.16686 -0.00251 0.00000 -0.01954 -0.01951 1.14735 D28 -1.80940 -0.00156 0.00000 -0.01323 -0.01323 -1.82263 D29 2.96340 -0.00070 0.00000 -0.00849 -0.00841 2.95499 D30 -0.01285 0.00025 0.00000 -0.00218 -0.00214 -0.01498 D31 2.91379 -0.00105 0.00000 0.02006 0.02006 2.93386 D32 0.73550 0.00043 0.00000 0.04109 0.04112 0.77662 D33 -1.27263 -0.00039 0.00000 0.03010 0.03008 -1.24255 D34 -0.62406 -0.00052 0.00000 0.02837 0.02838 -0.59568 D35 -2.80236 0.00095 0.00000 0.04940 0.04944 -2.75292 D36 1.47270 0.00014 0.00000 0.03841 0.03840 1.51109 D37 -2.70570 -0.00015 0.00000 -0.01279 -0.01282 -2.71851 D38 0.59140 0.00078 0.00000 0.00158 0.00152 0.59292 D39 0.02580 0.00023 0.00000 -0.00547 -0.00546 0.02034 D40 -2.96028 0.00116 0.00000 0.00890 0.00888 -2.95141 D41 -1.70881 0.00011 0.00000 -0.04184 -0.04184 -1.75066 D42 1.91221 -0.00009 0.00000 -0.03253 -0.03252 1.87969 D43 0.04691 -0.00004 0.00000 -0.02804 -0.02804 0.01887 D44 -2.61525 -0.00024 0.00000 -0.01873 -0.01873 -2.63397 D45 2.67447 0.00038 0.00000 -0.01739 -0.01742 2.65705 D46 0.01231 0.00018 0.00000 -0.00809 -0.00810 0.00421 D47 1.18771 0.00112 0.00000 0.00222 0.00217 1.18988 D48 -1.96633 0.00138 0.00000 0.00879 0.00874 -1.95759 D49 -0.47212 -0.00009 0.00000 0.00793 0.00797 -0.46416 D50 2.65702 0.00017 0.00000 0.01450 0.01453 2.67156 D51 -3.13895 -0.00054 0.00000 0.00214 0.00215 -3.13680 D52 -0.00980 -0.00028 0.00000 0.00871 0.00872 -0.00109 D53 3.12912 -0.00010 0.00000 -0.00329 -0.00328 3.12584 D54 -0.01104 -0.00001 0.00000 0.00500 0.00501 -0.00603 D55 0.43765 -0.00053 0.00000 0.00209 0.00207 0.43972 D56 -2.70251 -0.00044 0.00000 0.01039 0.01036 -2.69214 D57 0.01857 0.00005 0.00000 -0.00902 -0.00900 0.00956 D58 2.99509 -0.00092 0.00000 -0.01484 -0.01477 2.98032 D59 -2.96814 0.00096 0.00000 0.00510 0.00507 -2.96307 D60 0.00839 -0.00002 0.00000 -0.00072 -0.00070 0.00769 D61 0.00287 0.00027 0.00000 -0.00556 -0.00557 -0.00270 D62 3.13460 0.00048 0.00000 -0.00035 -0.00036 3.13424 D63 0.00483 -0.00016 0.00000 0.00049 0.00049 0.00532 D64 -3.13562 -0.00009 0.00000 0.00706 0.00705 -3.12857 Item Value Threshold Converged? Maximum Force 0.008249 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.130918 0.001800 NO RMS Displacement 0.038280 0.001200 NO Predicted change in Energy=-4.177135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.388464 0.928884 -0.542633 2 6 0 1.257305 1.500539 0.244006 3 6 0 1.487609 -1.194805 0.468254 4 6 0 2.538081 -0.578022 -0.390263 5 1 0 2.272484 1.193086 -1.627630 6 1 0 3.333558 1.430905 -0.192567 7 1 0 2.546403 -1.063302 -1.401597 8 1 0 3.534806 -0.804269 0.082288 9 6 0 -0.275486 0.612056 -0.992824 10 1 0 0.068976 1.235827 -1.821807 11 6 0 -0.138792 -0.786306 -0.894129 12 1 0 0.344725 -1.440215 -1.623830 13 1 0 1.425116 -2.294901 0.449426 14 1 0 1.022446 2.559714 0.049149 15 6 0 0.979350 -0.484937 1.553086 16 1 0 0.528904 -1.010308 2.408834 17 6 0 0.866359 0.904007 1.439681 18 1 0 0.332529 1.482466 2.208904 19 6 0 -1.499574 0.982715 -0.228459 20 6 0 -1.279405 -1.280743 -0.075217 21 8 0 -2.079292 2.029910 0.010288 22 8 0 -1.654046 -2.378890 0.303676 23 8 0 -2.075444 -0.184134 0.311302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491680 0.000000 3 C 2.518628 2.714444 0.000000 4 C 1.521962 2.522519 1.490290 0.000000 5 H 1.122707 2.151310 3.272733 2.176797 0.000000 6 H 1.125956 2.122798 3.276976 2.169714 1.800512 7 H 2.175217 3.308030 2.152831 1.121768 2.284165 8 H 2.169896 3.244273 2.119553 1.126034 2.916625 9 C 2.720235 2.160694 2.916847 3.113764 2.689373 10 H 2.666556 2.397870 3.628343 3.381693 2.212459 11 C 3.074483 2.911030 2.160587 2.731833 3.204726 12 H 3.310360 3.601340 2.396503 2.660053 3.263517 13 H 3.507849 3.804698 1.102030 2.211660 4.147077 14 H 2.208125 1.102261 3.806368 3.512210 2.498370 15 C 2.894224 2.394382 1.392517 2.492973 3.821637 16 H 3.991188 3.394319 2.172328 3.472550 4.918135 17 C 2.499398 1.392238 2.394710 2.887864 3.386613 18 H 3.479120 2.171719 3.395858 3.983182 4.308846 19 C 3.901082 2.844600 3.761684 4.331829 4.028692 20 C 4.307457 3.777874 2.821189 3.894389 4.598448 21 O 4.634525 3.386405 4.830249 5.318072 4.724511 22 O 5.291455 4.850722 3.361419 4.615042 5.648592 23 O 4.679155 3.734953 3.706945 4.683157 4.955872 6 7 8 9 10 6 H 0.000000 7 H 2.881396 0.000000 8 H 2.260985 1.801653 0.000000 9 C 3.786308 3.307110 4.204779 0.000000 10 H 3.653762 3.405909 4.449668 1.093142 0.000000 11 C 4.179167 2.746729 3.801189 1.408489 2.234453 12 H 4.384630 2.244735 3.673130 2.234871 2.697487 13 H 4.235084 2.490061 2.609131 3.663677 4.411764 14 H 2.583384 4.189672 4.198741 2.561973 2.482389 15 C 3.501436 3.394160 2.965734 3.042969 3.896115 16 H 4.537939 4.311902 3.806667 3.853619 4.811963 17 C 3.004817 3.842618 3.446931 2.702984 3.373904 18 H 3.843943 4.941446 4.472833 3.373182 4.046841 19 C 4.854002 4.683201 5.351155 1.489978 2.250150 20 C 5.352218 4.055042 4.840295 2.330782 3.346914 21 O 5.449670 5.740944 6.289344 2.504048 2.932950 22 O 6.295792 4.720434 5.427028 3.539364 4.533505 23 O 5.667411 5.006838 5.649064 2.361040 3.341405 11 12 13 14 15 11 C 0.000000 12 H 1.092634 0.000000 13 H 2.554761 2.489202 0.000000 14 H 3.665255 4.388348 4.887704 0.000000 15 C 2.707384 3.377589 2.166275 3.396112 0.000000 16 H 3.377212 4.059695 2.508517 4.307755 1.100554 17 C 3.051910 3.892632 3.394971 2.167788 1.398139 18 H 3.872762 4.819966 4.307901 2.510177 2.172360 19 C 2.329008 3.349491 4.444784 2.987404 3.387177 20 C 1.488651 2.249763 2.935677 4.479184 2.895971 21 O 3.537595 4.537396 5.583700 3.146901 4.249702 22 O 2.503409 2.931122 3.083754 5.623007 3.476041 23 O 2.359300 3.343605 4.090029 4.146607 3.311235 16 17 18 19 20 16 H 0.000000 17 C 2.172035 0.000000 18 H 2.508477 1.100588 0.000000 19 C 3.878425 2.895950 3.089837 0.000000 20 C 3.084416 3.416482 3.930758 2.279298 0.000000 21 O 4.668901 3.462323 3.309153 1.220528 3.406986 22 O 3.327158 4.291895 4.741988 3.406966 1.220592 23 O 3.444537 3.333391 3.489526 1.408724 1.409122 21 22 23 21 O 0.000000 22 O 4.438967 0.000000 23 O 2.234416 2.234858 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 2.396863 0.743957 -0.541431 2 6 0 1.314447 1.362731 0.277473 3 6 0 1.293496 -1.351354 0.316322 4 6 0 2.405623 -0.777199 -0.492680 5 1 0 2.317631 1.091194 -1.606147 6 1 0 3.380192 1.131359 -0.153151 7 1 0 2.380444 -1.191000 -1.535032 8 1 0 3.372057 -1.126374 -0.032208 9 6 0 -0.279807 0.706305 -1.024854 10 1 0 0.129660 1.350674 -1.807213 11 6 0 -0.273345 -0.702167 -1.022223 12 1 0 0.156022 -1.346647 -1.793028 13 1 0 1.130344 -2.437095 0.221357 14 1 0 1.180119 2.449905 0.155052 15 6 0 0.840723 -0.673239 1.445153 16 1 0 0.334479 -1.211886 2.260504 17 6 0 0.857159 0.724689 1.427307 18 1 0 0.370323 1.296174 2.232099 19 6 0 -1.472986 1.135529 -0.242472 20 6 0 -1.463540 -1.143748 -0.244712 21 8 0 -1.956573 2.213096 0.065234 22 8 0 -1.941706 -2.225836 0.055766 23 8 0 -2.159605 -0.007177 0.212809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581967 0.8575729 0.6506192 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 468.6061392484 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.004202 0.001018 0.006650 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) = -0.514606123062E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064835 0.000943204 0.000249071 2 6 0.000830247 -0.000177935 -0.001453568 3 6 0.000186373 -0.000328532 -0.000359141 4 6 -0.000163784 -0.000029100 -0.000054717 5 1 0.000151775 0.000142169 0.000014136 6 1 -0.000027956 -0.000047029 0.000135634 7 1 -0.000006194 -0.000410737 -0.000228104 8 1 0.000092864 -0.000070823 -0.000053902 9 6 -0.000621742 0.000062782 -0.000115749 10 1 0.000022101 0.000060307 0.000139312 11 6 0.000445683 -0.000392438 0.000084608 12 1 -0.000011840 -0.000031338 -0.000348281 13 1 0.000076414 -0.000248554 0.000209501 14 1 -0.000352139 0.000061327 0.000396000 15 6 -0.000448824 0.001201767 0.000659624 16 1 0.000034999 -0.000024399 0.000059278 17 6 -0.000215616 -0.001107931 0.000524413 18 1 0.000011421 0.000008210 0.000027974 19 6 0.000379491 0.000225522 0.000133613 20 6 -0.000312839 0.000217442 0.000088409 21 8 -0.000119568 0.000012749 -0.000203672 22 8 0.000044700 0.000012717 -0.000051471 23 8 0.000069271 -0.000079380 0.000147031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453568 RMS 0.000376775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878264 RMS 0.000198605 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 20 21 22 23 24 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 --- -0.16042 -0.00114 0.00516 0.00830 0.01074 Eigenvalues --- 0.01296 0.01362 0.01511 0.02168 0.02298 Eigenvalues --- 0.02853 0.02954 0.03187 0.03487 0.03687 Eigenvalues --- 0.03895 0.04015 0.04446 0.04980 0.05096 Eigenvalues --- 0.05452 0.05998 0.06730 0.07742 0.08393 Eigenvalues --- 0.08728 0.09594 0.10116 0.10313 0.10837 Eigenvalues --- 0.11877 0.13066 0.14206 0.16587 0.16870 Eigenvalues --- 0.18197 0.20758 0.24096 0.26123 0.27916 Eigenvalues --- 0.29807 0.30396 0.31286 0.31601 0.32207 Eigenvalues --- 0.32568 0.32643 0.35180 0.35837 0.36664 Eigenvalues --- 0.36943 0.39555 0.40053 0.42096 0.43366 Eigenvalues --- 0.46985 0.49699 0.50450 0.59372 0.67821 Eigenvalues --- 0.80777 1.19043 1.20386 Eigenvectors required to have negative eigenvalues: R5 D44 D1 D34 D27 1 -0.67387 0.17502 0.16756 -0.16306 -0.15737 D38 D49 D45 D50 R7 1 0.15602 -0.14200 -0.13780 -0.13627 0.13507 RFO step: Lambda0=1.921849457D-09 Lambda=-1.31968925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08478836 RMS(Int)= 0.00353048 Iteration 2 RMS(Cart)= 0.00471010 RMS(Int)= 0.00081511 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00081508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81887 -0.00034 0.00000 -0.01314 -0.01360 2.80526 R2 2.87609 0.00079 0.00000 0.01540 0.01434 2.89043 R3 2.12161 0.00000 0.00000 -0.00256 -0.00256 2.11905 R4 2.12775 0.00000 0.00000 0.00109 0.00109 2.12883 R5 4.08312 0.00011 0.00000 0.00249 0.00249 4.08561 R6 2.08297 0.00006 0.00000 -0.00013 -0.00013 2.08284 R7 2.63095 0.00083 0.00000 0.01615 0.01651 2.64746 R8 2.81624 0.00034 0.00000 0.00476 0.00440 2.82064 R9 2.08254 0.00024 0.00000 0.00417 0.00417 2.08670 R10 2.63148 0.00065 0.00000 0.00568 0.00632 2.63780 R11 2.11983 0.00038 0.00000 0.00844 0.00844 2.12827 R12 2.12790 0.00007 0.00000 0.00228 0.00228 2.13018 R13 2.06574 -0.00006 0.00000 -0.00326 -0.00326 2.06248 R14 2.66166 0.00024 0.00000 -0.00108 -0.00103 2.66063 R15 2.81565 -0.00020 0.00000 -0.00698 -0.00697 2.80868 R16 2.06478 0.00025 0.00000 0.00330 0.00330 2.06808 R17 2.81314 0.00018 0.00000 0.00397 0.00398 2.81712 R18 2.07975 0.00004 0.00000 0.00049 0.00049 2.08024 R19 2.64210 -0.00088 0.00000 -0.00979 -0.00874 2.63336 R20 2.07981 0.00002 0.00000 0.00044 0.00044 2.08025 R21 2.30646 0.00003 0.00000 0.00047 0.00047 2.30694 R22 2.66210 0.00005 0.00000 0.00172 0.00169 2.66379 R23 2.30658 -0.00004 0.00000 -0.00014 -0.00014 2.30644 R24 2.66286 -0.00002 0.00000 -0.00219 -0.00223 2.66062 A1 1.98361 -0.00022 0.00000 -0.00772 -0.01264 1.97097 A2 1.91890 0.00001 0.00000 0.01083 0.01245 1.93135 A3 1.87725 0.00009 0.00000 -0.00551 -0.00444 1.87281 A4 1.91761 0.00021 0.00000 0.00597 0.00772 1.92533 A5 1.90478 -0.00004 0.00000 -0.00615 -0.00501 1.89977 A6 1.85694 -0.00004 0.00000 0.00282 0.00222 1.85916 A7 1.64937 0.00028 0.00000 0.02797 0.02809 1.67746 A8 2.02261 0.00023 0.00000 0.03676 0.03770 2.06031 A9 2.09628 0.00000 0.00000 -0.01384 -0.01557 2.08071 A10 1.71407 -0.00019 0.00000 -0.02638 -0.02703 1.68704 A11 1.68727 0.00003 0.00000 0.00806 0.00833 1.69561 A12 2.09869 -0.00027 0.00000 -0.02634 -0.02560 2.07309 A13 2.03004 0.00012 0.00000 -0.00087 0.00033 2.03037 A14 2.08873 -0.00005 0.00000 0.01706 0.01485 2.10358 A15 2.09612 -0.00008 0.00000 -0.01193 -0.01096 2.08516 A16 1.98030 0.00007 0.00000 0.00899 0.00500 1.98529 A17 1.90495 -0.00006 0.00000 -0.00914 -0.00831 1.89664 A18 1.92362 -0.00023 0.00000 -0.01521 -0.01340 1.91022 A19 1.87446 -0.00010 0.00000 0.00197 0.00313 1.87760 A20 1.85966 0.00002 0.00000 -0.00821 -0.00906 1.85059 A21 1.54671 0.00003 0.00000 0.00656 0.00662 1.55333 A22 1.87474 0.00019 0.00000 0.00914 0.00908 1.88382 A23 1.75876 -0.00031 0.00000 -0.05197 -0.05193 1.70683 A24 2.20071 -0.00007 0.00000 0.00285 0.00263 2.20334 A25 2.10129 -0.00008 0.00000 0.00621 0.00591 2.10720 A26 1.86582 0.00018 0.00000 0.00703 0.00697 1.87279 A27 2.20225 -0.00005 0.00000 -0.00481 -0.00496 2.19729 A28 1.86914 -0.00027 0.00000 -0.00746 -0.00748 1.86166 A29 2.10327 0.00026 0.00000 0.00035 0.00015 2.10342 A30 2.10807 0.00005 0.00000 -0.00410 -0.00367 2.10440 A31 2.06318 -0.00012 0.00000 -0.00148 -0.00249 2.06069 A32 2.09928 0.00008 0.00000 0.00515 0.00575 2.10503 A33 2.06306 0.00036 0.00000 0.00354 0.00220 2.06526 A34 2.10743 -0.00016 0.00000 -0.00355 -0.00287 2.10456 A35 2.09976 -0.00018 0.00000 0.00145 0.00209 2.10186 A36 2.35181 -0.00003 0.00000 0.00094 0.00092 2.35273 A37 1.90323 -0.00002 0.00000 -0.00146 -0.00142 1.90181 A38 2.02813 0.00005 0.00000 0.00049 0.00047 2.02860 A39 2.35287 -0.00012 0.00000 -0.00482 -0.00483 2.34805 A40 1.90208 0.00011 0.00000 0.00371 0.00373 1.90581 A41 2.02819 0.00001 0.00000 0.00112 0.00111 2.02930 A42 1.88449 -0.00001 0.00000 -0.00179 -0.00182 1.88267 A43 3.90392 -0.00016 0.00000 -0.00622 -0.00840 3.89552 A44 2.15724 0.00026 0.00000 0.02115 0.02110 2.17834 D1 -1.22260 -0.00019 0.00000 0.11092 0.11092 -1.11167 D2 -2.99211 -0.00016 0.00000 0.11978 0.11928 -2.87283 D3 0.52961 0.00002 0.00000 0.13466 0.13427 0.66388 D4 0.93499 -0.00006 0.00000 0.12145 0.12133 1.05632 D5 -0.83452 -0.00003 0.00000 0.13031 0.12969 -0.70483 D6 2.68719 0.00015 0.00000 0.14519 0.14468 2.83187 D7 2.95001 -0.00006 0.00000 0.12741 0.12803 3.07804 D8 1.18050 -0.00003 0.00000 0.13627 0.13639 1.31689 D9 -1.58097 0.00015 0.00000 0.15115 0.15138 -1.42959 D10 0.04422 -0.00018 0.00000 -0.18121 -0.18117 -0.13696 D11 -2.04527 -0.00004 0.00000 -0.18316 -0.18255 -2.22783 D12 -2.11407 -0.00019 0.00000 -0.19439 -0.19417 -2.30824 D13 2.07963 -0.00006 0.00000 -0.19633 -0.19555 1.88407 D14 2.13929 -0.00024 0.00000 -0.19762 -0.19832 1.94097 D15 0.04980 -0.00010 0.00000 -0.19956 -0.19970 -0.14990 D16 -1.13766 -0.00010 0.00000 0.05882 0.05832 -1.07934 D17 1.08919 -0.00013 0.00000 0.06627 0.06571 1.15490 D18 3.03884 0.00000 0.00000 0.05553 0.05494 3.09378 D19 0.90420 0.00016 0.00000 0.09782 0.09773 1.00193 D20 3.13106 0.00013 0.00000 0.10527 0.10511 -3.04701 D21 -1.20248 0.00026 0.00000 0.09453 0.09435 -1.10813 D22 3.03275 -0.00016 0.00000 0.06648 0.06723 3.09998 D23 -1.02358 -0.00019 0.00000 0.07394 0.07461 -0.94897 D24 0.92607 -0.00006 0.00000 0.06319 0.06385 0.98992 D25 -0.58333 -0.00006 0.00000 -0.01981 -0.01931 -0.60264 D26 2.72988 -0.00016 0.00000 -0.02939 -0.02918 2.70070 D27 1.14735 0.00029 0.00000 0.01501 0.01513 1.16248 D28 -1.82263 0.00019 0.00000 0.00542 0.00526 -1.81737 D29 2.95499 0.00001 0.00000 -0.01811 -0.01803 2.93697 D30 -0.01498 -0.00009 0.00000 -0.02770 -0.02790 -0.04289 D31 2.93386 0.00021 0.00000 0.12433 0.12441 3.05827 D32 0.77662 -0.00005 0.00000 0.10318 0.10331 0.87993 D33 -1.24255 0.00010 0.00000 0.11982 0.11926 -1.12329 D34 -0.59568 0.00016 0.00000 0.13302 0.13352 -0.46216 D35 -2.75292 -0.00010 0.00000 0.11187 0.11242 -2.64050 D36 1.51109 0.00005 0.00000 0.12851 0.12837 1.63947 D37 -2.71851 -0.00002 0.00000 -0.01891 -0.01949 -2.73800 D38 0.59292 -0.00008 0.00000 -0.01659 -0.01737 0.57555 D39 0.02034 -0.00003 0.00000 -0.00708 -0.00733 0.01301 D40 -2.95141 -0.00009 0.00000 -0.00476 -0.00521 -2.95662 D41 -1.75066 -0.00021 0.00000 -0.08637 -0.08637 -1.83703 D42 1.87969 -0.00016 0.00000 -0.06149 -0.06154 1.81815 D43 0.01887 -0.00006 0.00000 -0.06898 -0.06893 -0.05006 D44 -2.63397 -0.00001 0.00000 -0.04410 -0.04409 -2.67807 D45 2.65705 -0.00002 0.00000 -0.03454 -0.03449 2.62255 D46 0.00421 0.00003 0.00000 -0.00966 -0.00966 -0.00545 D47 1.18988 -0.00002 0.00000 0.02319 0.02312 1.21300 D48 -1.95759 -0.00012 0.00000 0.01821 0.01815 -1.93943 D49 -0.46416 0.00016 0.00000 0.04535 0.04545 -0.41870 D50 2.67156 0.00005 0.00000 0.04037 0.04049 2.71205 D51 -3.13680 0.00012 0.00000 0.01446 0.01446 -3.12233 D52 -0.00109 0.00002 0.00000 0.00948 0.00950 0.00842 D53 3.12584 -0.00005 0.00000 0.00909 0.00907 3.13490 D54 -0.00603 -0.00007 0.00000 0.00685 0.00683 0.00080 D55 0.43972 0.00008 0.00000 0.03383 0.03384 0.47356 D56 -2.69214 0.00007 0.00000 0.03159 0.03160 -2.66055 D57 0.00956 -0.00007 0.00000 -0.04177 -0.04213 -0.03257 D58 2.98032 0.00003 0.00000 -0.03274 -0.03278 2.94754 D59 -2.96307 -0.00012 0.00000 -0.03853 -0.03907 -3.00214 D60 0.00769 -0.00002 0.00000 -0.02951 -0.02972 -0.02203 D61 -0.00270 -0.00006 0.00000 -0.00518 -0.00517 -0.00786 D62 3.13424 -0.00015 0.00000 -0.00912 -0.00909 3.12515 D63 0.00532 0.00008 0.00000 -0.00084 -0.00086 0.00447 D64 -3.12857 0.00007 0.00000 -0.00258 -0.00260 -3.13117 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.352473 0.001800 NO RMS Displacement 0.085191 0.001200 NO Predicted change in Energy=-6.927159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405941 0.972712 -0.492158 2 6 0 1.223069 1.490877 0.239965 3 6 0 1.523828 -1.198568 0.463742 4 6 0 2.511909 -0.552571 -0.449653 5 1 0 2.403200 1.333307 -1.553946 6 1 0 3.320996 1.414798 -0.006046 7 1 0 2.412738 -0.993226 -1.481346 8 1 0 3.542564 -0.832774 -0.089222 9 6 0 -0.259145 0.562538 -1.031069 10 1 0 0.122463 1.146698 -1.870310 11 6 0 -0.154329 -0.832451 -0.871912 12 1 0 0.287032 -1.528984 -1.591434 13 1 0 1.507657 -2.302683 0.465774 14 1 0 0.915020 2.532951 0.055532 15 6 0 1.009930 -0.502219 1.558930 16 1 0 0.601814 -1.044315 2.425743 17 6 0 0.836290 0.875084 1.437432 18 1 0 0.270217 1.434858 2.197711 19 6 0 -1.467629 1.002876 -0.286264 20 6 0 -1.301280 -1.252621 -0.017330 21 8 0 -2.024496 2.074289 -0.106616 22 8 0 -1.695113 -2.321068 0.421962 23 8 0 -2.067602 -0.120233 0.318449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484481 0.000000 3 C 2.531072 2.715446 0.000000 4 C 1.529550 2.512441 1.492617 0.000000 5 H 1.121352 2.153056 3.354810 2.188108 0.000000 6 H 1.126530 2.113671 3.206274 2.173005 1.801384 7 H 2.200784 3.247920 2.148417 1.126233 2.327685 8 H 2.171186 3.299662 2.124822 1.127242 2.852275 9 C 2.749791 2.162013 2.918038 3.043066 2.820562 10 H 2.672798 2.404798 3.593313 3.258103 2.310123 11 C 3.155600 2.920847 2.175828 2.713938 3.420034 12 H 3.457841 3.653730 2.421278 2.684608 3.559815 13 H 3.528847 3.810915 1.104235 2.215721 4.254608 14 H 2.226468 1.102193 3.802830 3.510800 2.498849 15 C 2.886387 2.399485 1.395862 2.508562 3.873029 16 H 3.979625 3.404523 2.173327 3.486857 4.973530 17 C 2.489308 1.400973 2.391822 2.899480 3.407861 18 H 3.465586 2.178034 3.393099 3.997948 4.316811 19 C 3.879155 2.784765 3.789153 4.275843 4.086504 20 C 4.349834 3.737020 2.866284 3.900946 4.771937 21 O 4.581582 3.317705 4.860813 5.253288 4.716811 22 O 5.338843 4.804148 3.409302 4.646109 5.835653 23 O 4.675917 3.664745 3.752637 4.663563 5.060308 6 7 8 9 10 6 H 0.000000 7 H 2.966483 0.000000 8 H 2.259998 1.800073 0.000000 9 C 3.820266 3.124437 4.157759 0.000000 10 H 3.711869 3.158469 4.334475 1.091419 0.000000 11 C 4.228207 2.643311 3.778839 1.407945 2.233930 12 H 4.514891 2.194944 3.652374 2.233110 2.695205 13 H 4.162989 2.514981 2.570895 3.683968 4.390249 14 H 2.653824 4.127841 4.272359 2.538089 2.501742 15 C 3.386020 3.384115 3.039721 3.074467 3.907200 16 H 4.399407 4.306669 3.875281 3.908039 4.846276 17 C 2.923813 3.807234 3.545612 2.718669 3.394773 18 H 3.763535 4.901167 4.591347 3.386175 4.080890 19 C 4.814471 4.524366 5.339519 1.486292 2.249062 20 C 5.336730 4.000569 4.862536 2.325621 3.349226 21 O 5.386959 5.566738 6.280404 2.501293 2.929245 22 O 6.269070 4.718070 5.468966 3.533905 4.536904 23 O 5.612362 4.906610 5.669909 2.357518 3.345470 11 12 13 14 15 11 C 0.000000 12 H 1.094382 0.000000 13 H 2.590981 2.514088 0.000000 14 H 3.650971 4.427887 4.889057 0.000000 15 C 2.715427 3.391404 2.164346 3.388432 0.000000 16 H 3.389862 4.058534 2.499104 4.302654 1.100814 17 C 3.038103 3.905798 3.390141 2.159715 1.393512 18 H 3.839728 4.810640 4.301171 2.492089 2.169673 19 C 2.331558 3.345537 4.510500 2.852187 3.436328 20 C 1.490755 2.253201 3.037457 4.387238 2.896444 21 O 3.540104 4.531162 5.653461 2.979500 4.315110 22 O 2.502820 2.934291 3.203123 5.523456 3.452270 23 O 2.363223 3.343132 4.191332 4.000568 3.340046 16 17 18 19 20 16 H 0.000000 17 C 2.171596 0.000000 18 H 2.511623 1.100822 0.000000 19 C 3.978513 2.880192 3.062164 0.000000 20 C 3.103830 3.348532 3.820805 2.277557 0.000000 21 O 4.799587 3.465007 3.314288 1.220779 3.405782 22 O 3.304711 4.201735 4.595953 3.406161 1.220516 23 O 3.524258 3.267319 3.378658 1.409617 1.407942 21 22 23 21 O 0.000000 22 O 4.439263 0.000000 23 O 2.235725 2.234533 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 2.411471 0.807931 -0.445193 2 6 0 1.268616 1.338863 0.339460 3 6 0 1.333521 -1.374306 0.249206 4 6 0 2.384978 -0.715404 -0.580367 5 1 0 2.453122 1.287931 -1.457762 6 1 0 3.355083 1.109349 0.091289 7 1 0 2.261098 -1.023283 -1.656594 8 1 0 3.383041 -1.124163 -0.252554 9 6 0 -0.272105 0.696631 -1.034591 10 1 0 0.168927 1.338585 -1.799170 11 6 0 -0.289969 -0.711195 -1.038735 12 1 0 0.098657 -1.355486 -1.833423 13 1 0 1.222178 -2.465593 0.122595 14 1 0 1.053905 2.418130 0.276910 15 6 0 0.867917 -0.767386 1.416807 16 1 0 0.403761 -1.368604 2.213606 17 6 0 0.815223 0.624574 1.456129 18 1 0 0.290057 1.139691 2.275070 19 6 0 -1.447343 1.151320 -0.246469 20 6 0 -1.479483 -1.126005 -0.241654 21 8 0 -1.911952 2.239121 0.055406 22 8 0 -1.969449 -2.199747 0.069266 23 8 0 -2.149447 0.022289 0.221887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553415 0.8605009 0.6529643 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 468.6868546513 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014533 0.000244 0.001223 Ang= -1.67 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) = -0.508631136819E-01 A.U. after 15 cycles NFock= 14 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 0.001125833 -0.005948165 -0.001711984 2 6 -0.006587239 -0.001713602 0.008855956 3 6 -0.000752976 0.001577807 0.000492436 4 6 0.000830930 0.000258444 0.000472467 5 1 -0.000511092 -0.000813436 -0.000226503 6 1 0.000175824 -0.000019885 -0.000343901 7 1 0.000301323 0.002892495 0.001641380 8 1 -0.000732495 0.000400134 -0.000086320 9 6 0.002591433 0.000460117 0.000841417 10 1 0.000436648 0.000292341 -0.000891265 11 6 -0.001067408 -0.000474687 -0.000099505 12 1 0.000182321 0.000224655 0.001709156 13 1 -0.000242964 0.001513396 -0.001073498 14 1 0.001992703 0.000469527 -0.001189823 15 6 0.001360802 -0.003569379 -0.003582328 16 1 -0.000043126 0.000171734 -0.000157459 17 6 0.001776197 0.005585377 -0.004696512 18 1 0.000048978 0.000016063 -0.000288196 19 6 -0.001898922 0.000011733 0.000397252 20 6 0.001262784 -0.001659627 -0.000269284 21 8 0.000057692 -0.000053727 0.000114126 22 8 -0.000419755 -0.000210657 0.000105721 23 8 0.000112506 0.000589342 -0.000013333 ------------------------------------------------------------------- Cartesian Forces: Max 0.008855956 RMS 0.002073155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007532997 RMS 0.001296564 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 23 24 25 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 --- -0.16626 0.00167 0.00487 0.00750 0.01068 Eigenvalues --- 0.01318 0.01387 0.01528 0.02169 0.02308 Eigenvalues --- 0.02877 0.02902 0.03206 0.03504 0.03709 Eigenvalues --- 0.03950 0.04070 0.04459 0.05018 0.05126 Eigenvalues --- 0.05727 0.06047 0.06818 0.07747 0.08417 Eigenvalues --- 0.08762 0.09634 0.10172 0.10346 0.10866 Eigenvalues --- 0.11906 0.13075 0.14319 0.16600 0.16956 Eigenvalues --- 0.18426 0.20739 0.24405 0.26170 0.27938 Eigenvalues --- 0.29873 0.30426 0.31287 0.31602 0.32219 Eigenvalues --- 0.32579 0.32648 0.35376 0.35921 0.36684 Eigenvalues --- 0.37110 0.39690 0.40048 0.42106 0.43371 Eigenvalues --- 0.47017 0.49849 0.51030 0.59393 0.67860 Eigenvalues --- 0.80861 1.19044 1.20388 Eigenvectors required to have negative eigenvalues: R5 D1 D44 D34 D27 1 0.67063 -0.17106 -0.17087 0.16151 0.15911 D38 D45 D56 D49 D50 1 -0.15822 0.13919 -0.13777 0.13673 0.13506 RFO step: Lambda0=2.489773439D-05 Lambda=-1.11972731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03763579 RMS(Int)= 0.00071627 Iteration 2 RMS(Cart)= 0.00093398 RMS(Int)= 0.00018431 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80526 0.00268 0.00000 0.01299 0.01289 2.81815 R2 2.89043 -0.00584 0.00000 -0.01329 -0.01352 2.87691 R3 2.11905 -0.00005 0.00000 0.00120 0.00120 2.12025 R4 2.12883 -0.00001 0.00000 -0.00035 -0.00035 2.12848 R5 4.08561 -0.00162 0.00000 0.00135 0.00135 4.08696 R6 2.08284 0.00009 0.00000 0.00025 0.00025 2.08309 R7 2.64746 -0.00753 0.00000 -0.01570 -0.01563 2.63183 R8 2.82064 -0.00262 0.00000 -0.00400 -0.00408 2.81656 R9 2.08670 -0.00151 0.00000 -0.00387 -0.00387 2.08284 R10 2.63780 -0.00243 0.00000 -0.00601 -0.00587 2.63193 R11 2.12827 -0.00266 0.00000 -0.00789 -0.00789 2.12038 R12 2.13018 -0.00080 0.00000 -0.00189 -0.00189 2.12829 R13 2.06248 0.00099 0.00000 0.00268 0.00268 2.06516 R14 2.66063 0.00133 0.00000 0.00079 0.00081 2.66144 R15 2.80868 0.00145 0.00000 0.00519 0.00520 2.81389 R16 2.06808 -0.00119 0.00000 -0.00278 -0.00278 2.06530 R17 2.81712 -0.00040 0.00000 -0.00213 -0.00213 2.81499 R18 2.08024 -0.00019 0.00000 -0.00017 -0.00017 2.08007 R19 2.63336 0.00250 0.00000 0.00727 0.00751 2.64086 R20 2.08025 -0.00022 0.00000 -0.00053 -0.00053 2.07972 R21 2.30694 -0.00006 0.00000 -0.00036 -0.00036 2.30657 R22 2.66379 0.00018 0.00000 -0.00093 -0.00095 2.66284 R23 2.30644 0.00036 0.00000 -0.00005 -0.00005 2.30640 R24 2.66062 0.00081 0.00000 0.00231 0.00229 2.66291 A1 1.97097 0.00098 0.00000 0.01090 0.00982 1.98079 A2 1.93135 0.00048 0.00000 -0.00739 -0.00703 1.92433 A3 1.87281 -0.00066 0.00000 -0.00103 -0.00082 1.87200 A4 1.92533 -0.00168 0.00000 -0.00519 -0.00477 1.92056 A5 1.89977 0.00063 0.00000 0.00207 0.00231 1.90208 A6 1.85916 0.00027 0.00000 0.00036 0.00022 1.85937 A7 1.67746 -0.00109 0.00000 -0.01798 -0.01793 1.65953 A8 2.06031 -0.00143 0.00000 -0.02917 -0.02888 2.03142 A9 2.08071 0.00067 0.00000 0.00672 0.00631 2.08702 A10 1.68704 0.00222 0.00000 0.02105 0.02075 1.70779 A11 1.69561 -0.00162 0.00000 -0.00296 -0.00293 1.69268 A12 2.07309 0.00095 0.00000 0.02232 0.02244 2.09553 A13 2.03037 -0.00080 0.00000 -0.00338 -0.00313 2.02724 A14 2.10358 0.00015 0.00000 -0.00575 -0.00620 2.09738 A15 2.08516 0.00069 0.00000 0.00847 0.00869 2.09385 A16 1.98529 -0.00065 0.00000 -0.00154 -0.00241 1.98288 A17 1.89664 0.00035 0.00000 0.00558 0.00574 1.90239 A18 1.91022 0.00176 0.00000 0.01117 0.01155 1.92177 A19 1.87760 0.00095 0.00000 -0.00039 -0.00015 1.87745 A20 1.85059 -0.00035 0.00000 0.00571 0.00549 1.85608 A21 1.55333 0.00017 0.00000 -0.00603 -0.00602 1.54730 A22 1.88382 -0.00172 0.00000 -0.00182 -0.00184 1.88198 A23 1.70683 0.00166 0.00000 0.02795 0.02794 1.73477 A24 2.20334 0.00050 0.00000 -0.00282 -0.00288 2.20046 A25 2.10720 0.00030 0.00000 -0.00080 -0.00087 2.10634 A26 1.87279 -0.00076 0.00000 -0.00446 -0.00450 1.86829 A27 2.19729 0.00033 0.00000 0.00485 0.00479 2.20208 A28 1.86166 0.00086 0.00000 0.00532 0.00534 1.86700 A29 2.10342 -0.00098 0.00000 -0.00246 -0.00255 2.10087 A30 2.10440 -0.00022 0.00000 0.00175 0.00185 2.10625 A31 2.06069 0.00075 0.00000 0.00471 0.00446 2.06515 A32 2.10503 -0.00056 0.00000 -0.00583 -0.00569 2.09934 A33 2.06526 -0.00204 0.00000 -0.00334 -0.00366 2.06160 A34 2.10456 0.00078 0.00000 0.00365 0.00382 2.10838 A35 2.10186 0.00114 0.00000 -0.00106 -0.00091 2.10094 A36 2.35273 0.00016 0.00000 -0.00084 -0.00086 2.35188 A37 1.90181 -0.00022 0.00000 0.00044 0.00046 1.90227 A38 2.02860 0.00006 0.00000 0.00040 0.00038 2.02898 A39 2.34805 0.00060 0.00000 0.00418 0.00418 2.35223 A40 1.90581 -0.00058 0.00000 -0.00324 -0.00323 1.90258 A41 2.02930 -0.00002 0.00000 -0.00096 -0.00096 2.02834 A42 1.88267 0.00071 0.00000 0.00190 0.00188 1.88455 A43 3.89552 0.00110 0.00000 0.00962 0.00914 3.90465 A44 2.17834 -0.00169 0.00000 -0.01803 -0.01802 2.16032 D1 -1.11167 0.00261 0.00000 -0.04836 -0.04833 -1.16000 D2 -2.87283 0.00098 0.00000 -0.05633 -0.05648 -2.92930 D3 0.66388 0.00023 0.00000 -0.06097 -0.06107 0.60281 D4 1.05632 0.00149 0.00000 -0.05275 -0.05276 1.00356 D5 -0.70483 -0.00015 0.00000 -0.06072 -0.06090 -0.76573 D6 2.83187 -0.00090 0.00000 -0.06537 -0.06549 2.76638 D7 3.07804 0.00168 0.00000 -0.05682 -0.05665 3.02139 D8 1.31689 0.00004 0.00000 -0.06479 -0.06479 1.25209 D9 -1.42959 -0.00071 0.00000 -0.06943 -0.06938 -1.49898 D10 -0.13696 0.00134 0.00000 0.08438 0.08438 -0.05258 D11 -2.22783 0.00031 0.00000 0.08196 0.08209 -2.14573 D12 -2.30824 0.00128 0.00000 0.09001 0.09005 -2.21819 D13 1.88407 0.00025 0.00000 0.08759 0.08776 1.97184 D14 1.94097 0.00155 0.00000 0.09130 0.09115 2.03211 D15 -0.14990 0.00052 0.00000 0.08888 0.08886 -0.06104 D16 -1.07934 0.00068 0.00000 -0.02053 -0.02062 -1.09997 D17 1.15490 0.00089 0.00000 -0.02638 -0.02650 1.12840 D18 3.09378 0.00025 0.00000 -0.02055 -0.02062 3.07316 D19 1.00193 -0.00057 0.00000 -0.04993 -0.05001 0.95192 D20 -3.04701 -0.00037 0.00000 -0.05578 -0.05589 -3.10290 D21 -1.10813 -0.00101 0.00000 -0.04995 -0.05000 -1.15813 D22 3.09998 0.00054 0.00000 -0.02309 -0.02292 3.07706 D23 -0.94897 0.00075 0.00000 -0.02894 -0.02880 -0.97776 D24 0.98992 0.00011 0.00000 -0.02311 -0.02291 0.96701 D25 -0.60264 0.00007 0.00000 0.00675 0.00681 -0.59582 D26 2.70070 0.00080 0.00000 0.01206 0.01207 2.71277 D27 1.16248 -0.00202 0.00000 -0.01445 -0.01448 1.14801 D28 -1.81737 -0.00129 0.00000 -0.00914 -0.00922 -1.82658 D29 2.93697 -0.00015 0.00000 0.01375 0.01379 2.95075 D30 -0.04289 0.00058 0.00000 0.01907 0.01905 -0.02384 D31 3.05827 -0.00108 0.00000 -0.06025 -0.06020 2.99807 D32 0.87993 0.00062 0.00000 -0.04222 -0.04218 0.83774 D33 -1.12329 -0.00038 0.00000 -0.05446 -0.05459 -1.17788 D34 -0.46216 -0.00082 0.00000 -0.06022 -0.06007 -0.52222 D35 -2.64050 0.00087 0.00000 -0.04220 -0.04204 -2.68254 D36 1.63947 -0.00013 0.00000 -0.05443 -0.05445 1.58502 D37 -2.73800 0.00034 0.00000 0.00848 0.00833 -2.72966 D38 0.57555 0.00055 0.00000 0.00493 0.00476 0.58031 D39 0.01301 0.00028 0.00000 0.00584 0.00579 0.01881 D40 -2.95662 0.00049 0.00000 0.00229 0.00222 -2.95440 D41 -1.83703 0.00102 0.00000 0.04026 0.04027 -1.79675 D42 1.81815 0.00087 0.00000 0.02598 0.02595 1.84410 D43 -0.05006 0.00007 0.00000 0.02934 0.02935 -0.02071 D44 -2.67807 -0.00008 0.00000 0.01505 0.01502 -2.66304 D45 2.62255 0.00016 0.00000 0.01136 0.01141 2.63397 D46 -0.00545 0.00001 0.00000 -0.00292 -0.00292 -0.00837 D47 1.21300 0.00095 0.00000 -0.00217 -0.00217 1.21083 D48 -1.93943 0.00128 0.00000 -0.00334 -0.00334 -1.94278 D49 -0.41870 -0.00030 0.00000 -0.01182 -0.01182 -0.43052 D50 2.71205 0.00003 0.00000 -0.01299 -0.01299 2.69906 D51 -3.12233 -0.00047 0.00000 0.00554 0.00553 -3.11680 D52 0.00842 -0.00014 0.00000 0.00437 0.00436 0.01278 D53 3.13490 0.00007 0.00000 -0.00171 -0.00172 3.13318 D54 0.00080 0.00011 0.00000 0.00057 0.00057 0.00137 D55 0.47356 -0.00049 0.00000 -0.01749 -0.01747 0.45609 D56 -2.66055 -0.00045 0.00000 -0.01520 -0.01517 -2.67572 D57 -0.03257 0.00057 0.00000 0.02475 0.02462 -0.00795 D58 2.94754 -0.00020 0.00000 0.01989 0.01984 2.96738 D59 -3.00214 0.00075 0.00000 0.02042 0.02029 -2.98185 D60 -0.02203 -0.00001 0.00000 0.01556 0.01551 -0.00652 D61 -0.00786 0.00020 0.00000 -0.00401 -0.00402 -0.01188 D62 3.12515 0.00047 0.00000 -0.00495 -0.00496 3.12020 D63 0.00447 -0.00020 0.00000 0.00218 0.00219 0.00666 D64 -3.13117 -0.00016 0.00000 0.00397 0.00398 -3.12719 Item Value Threshold Converged? Maximum Force 0.007533 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.152512 0.001800 NO RMS Displacement 0.037574 0.001200 NO Predicted change in Energy=-6.138450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398251 0.951583 -0.513075 2 6 0 1.238040 1.497268 0.248580 3 6 0 1.506374 -1.195759 0.461726 4 6 0 2.523764 -0.563064 -0.424883 5 1 0 2.342555 1.270869 -1.587229 6 1 0 3.328762 1.421741 -0.086752 7 1 0 2.472419 -1.011337 -1.452222 8 1 0 3.540262 -0.823535 -0.015848 9 6 0 -0.264500 0.583253 -1.010126 10 1 0 0.106979 1.182853 -1.844856 11 6 0 -0.147742 -0.813844 -0.875929 12 1 0 0.314048 -1.494596 -1.595500 13 1 0 1.467424 -2.297171 0.447719 14 1 0 0.976367 2.550416 0.054854 15 6 0 0.995101 -0.495333 1.551576 16 1 0 0.565912 -1.030891 2.412141 17 6 0 0.851890 0.890400 1.441149 18 1 0 0.304055 1.456257 2.209832 19 6 0 -1.487240 0.992597 -0.265413 20 6 0 -1.292628 -1.267330 -0.037733 21 8 0 -2.061621 2.052202 -0.072650 22 8 0 -1.679000 -2.348033 0.377476 23 8 0 -2.074395 -0.149269 0.315099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491301 0.000000 3 C 2.521262 2.714743 0.000000 4 C 1.522396 2.520240 1.490457 0.000000 5 H 1.121986 2.154392 3.313860 2.178806 0.000000 6 H 1.126344 2.118790 3.236238 2.168365 1.801888 7 H 2.177281 3.272539 2.151848 1.122056 2.289880 8 H 2.168517 3.279675 2.122104 1.126242 2.879282 9 C 2.733673 2.162727 2.909849 3.070988 2.757280 10 H 2.660274 2.400132 3.596724 3.302333 2.252092 11 C 3.119372 2.919958 2.161315 2.720897 3.324688 12 H 3.391068 3.633957 2.396481 2.668509 3.429680 13 H 3.513398 3.806579 1.102189 2.210071 4.199735 14 H 2.213722 1.102326 3.805296 3.509750 2.490009 15 C 2.885338 2.393173 1.392756 2.499558 3.845412 16 H 3.980522 3.394752 2.171582 3.478614 4.944645 17 C 2.492783 1.392703 2.395763 2.896515 3.396750 18 H 3.471970 2.172675 3.396268 3.993306 4.313643 19 C 3.893592 2.818870 3.778804 4.305075 4.061029 20 C 4.332680 3.758891 2.844116 3.900093 4.696589 21 O 4.614737 3.361384 4.854420 5.290505 4.722414 22 O 5.320200 4.828258 3.388427 4.636068 5.755816 23 O 4.679991 3.699694 3.733437 4.675668 5.014488 6 7 8 9 10 6 H 0.000000 7 H 2.918510 0.000000 8 H 2.256329 1.799646 0.000000 9 C 3.803579 3.198263 4.176583 0.000000 10 H 3.678027 3.250221 4.377018 1.092837 0.000000 11 C 4.207936 2.690048 3.786978 1.408375 2.233943 12 H 4.457560 2.216446 3.654323 2.234913 2.696996 13 H 4.192916 2.504628 2.585180 3.663566 4.383752 14 H 2.612991 4.146749 4.238171 2.558058 2.496990 15 C 3.435879 3.386964 3.007054 3.051599 3.891121 16 H 4.460181 4.309113 3.845112 3.873881 4.820094 17 C 2.958327 3.822867 3.505390 2.710980 3.382049 18 H 3.797939 4.919497 4.541380 3.384304 4.068671 19 C 4.838384 4.593818 5.351298 1.489045 2.252193 20 C 5.347032 4.030123 4.853273 2.329646 3.350819 21 O 5.427146 5.643226 6.297156 2.503261 2.932458 22 O 6.285251 4.729570 5.451559 3.538176 4.538242 23 O 5.641247 4.953797 5.664674 2.359773 3.346393 11 12 13 14 15 11 C 0.000000 12 H 1.092911 0.000000 13 H 2.561458 2.479748 0.000000 14 H 3.667182 4.418648 4.888208 0.000000 15 C 2.701911 3.371416 2.165227 3.393687 0.000000 16 H 3.371620 4.042233 2.505024 4.307091 1.100726 17 C 3.045089 3.898553 3.395055 2.166324 1.397484 18 H 3.857383 4.815411 4.306587 2.508608 2.172453 19 C 2.330282 3.346625 4.478970 2.932358 3.417221 20 C 1.489626 2.249377 2.985653 4.442082 2.890603 21 O 3.538701 4.532400 5.625121 3.081208 4.297859 22 O 2.503899 2.931421 3.147619 5.581206 3.458587 23 O 2.360551 3.341400 4.144341 4.082055 3.327228 16 17 18 19 20 16 H 0.000000 17 C 2.171628 0.000000 18 H 2.509064 1.100541 0.000000 19 C 3.934365 2.897296 3.090397 0.000000 20 C 3.084146 3.382580 3.875419 2.279689 0.000000 21 O 4.752218 3.482803 3.340852 1.220587 3.407618 22 O 3.303688 4.245498 4.665046 3.407329 1.220492 23 O 3.485121 3.303339 3.438714 1.409115 1.409153 21 22 23 21 O 0.000000 22 O 4.439716 0.000000 23 O 2.235394 2.234903 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 2.406106 0.781043 -0.486180 2 6 0 1.290402 1.350887 0.322809 3 6 0 1.316686 -1.363219 0.270173 4 6 0 2.395936 -0.740088 -0.547378 5 1 0 2.390874 1.207686 -1.523771 6 1 0 3.369812 1.122237 -0.013414 7 1 0 2.316511 -1.079207 -1.614008 8 1 0 3.380743 -1.129061 -0.163611 9 6 0 -0.273111 0.702336 -1.023370 10 1 0 0.159298 1.345241 -1.794076 11 6 0 -0.282098 -0.706005 -1.027225 12 1 0 0.125539 -1.351501 -1.809288 13 1 0 1.180461 -2.450068 0.147608 14 1 0 1.125240 2.437079 0.233190 15 6 0 0.857387 -0.730070 1.422534 16 1 0 0.372884 -1.306875 2.225124 17 6 0 0.838754 0.667041 1.448860 18 1 0 0.334689 1.201527 2.268271 19 6 0 -1.462985 1.144283 -0.244823 20 6 0 -1.471917 -1.135384 -0.240491 21 8 0 -1.943334 2.226937 0.050065 22 8 0 -1.957118 -2.212732 0.065292 23 8 0 -2.155426 0.008046 0.218959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577225 0.8578186 0.6507855 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 468.6020589120 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005742 -0.000246 -0.000941 Ang= 0.67 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) = -0.514549331654E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 -0.000529312 0.000509304 0.000437815 2 6 0.000643459 0.000156614 -0.000672094 3 6 -0.000245690 0.000115768 -0.000320122 4 6 0.000676301 -0.000099559 0.000326550 5 1 -0.000203743 -0.000059077 -0.000029931 6 1 0.000022506 0.000181512 -0.000228248 7 1 -0.000050679 -0.000264703 -0.000257692 8 1 -0.000093886 -0.000044157 0.000103051 9 6 -0.000015698 0.000164908 0.000037447 10 1 -0.000151597 0.000042896 -0.000052356 11 6 -0.000202740 -0.000004720 0.000026623 12 1 0.000105126 -0.000053242 -0.000032432 13 1 -0.000029669 -0.000148130 0.000062616 14 1 0.000124808 -0.000018204 0.000034910 15 6 0.000022680 0.000142633 0.000501671 16 1 -0.000040386 -0.000008366 -0.000040716 17 6 -0.000069139 -0.000473318 0.000228378 18 1 -0.000100918 -0.000064264 -0.000022591 19 6 0.000091668 -0.000252611 -0.000149655 20 6 -0.000042601 0.000272720 -0.000002175 21 8 0.000048544 -0.000061916 0.000124653 22 8 -0.000043341 -0.000008591 -0.000045445 23 8 0.000084306 -0.000025498 -0.000030259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676301 RMS 0.000228338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560197 RMS 0.000121914 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 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 --- -0.16874 0.00103 0.00439 0.00759 0.01080 Eigenvalues --- 0.01315 0.01425 0.01543 0.02181 0.02329 Eigenvalues --- 0.02889 0.02957 0.03191 0.03497 0.03719 Eigenvalues --- 0.03962 0.04077 0.04457 0.05058 0.05144 Eigenvalues --- 0.05699 0.06059 0.06928 0.07739 0.08407 Eigenvalues --- 0.08761 0.09649 0.10169 0.10350 0.10881 Eigenvalues --- 0.11896 0.13081 0.14319 0.16620 0.16944 Eigenvalues --- 0.18370 0.20761 0.24467 0.26175 0.27952 Eigenvalues --- 0.29857 0.30432 0.31290 0.31602 0.32218 Eigenvalues --- 0.32580 0.32654 0.35405 0.35960 0.36697 Eigenvalues --- 0.37150 0.39666 0.40107 0.42109 0.43379 Eigenvalues --- 0.47045 0.49875 0.51266 0.59330 0.67866 Eigenvalues --- 0.80913 1.19044 1.20391 Eigenvectors required to have negative eigenvalues: R5 D1 D44 D34 D27 1 0.66950 -0.17038 -0.16339 0.16295 0.16045 D38 D45 D55 D56 R7 1 -0.15569 0.14460 -0.14409 -0.14348 -0.13418 RFO step: Lambda0=1.038358882D-07 Lambda=-1.76667782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04530130 RMS(Int)= 0.00092023 Iteration 2 RMS(Cart)= 0.00128660 RMS(Int)= 0.00017764 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00017764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81815 -0.00056 0.00000 -0.00517 -0.00527 2.81288 R2 2.87691 0.00053 0.00000 0.00445 0.00423 2.88115 R3 2.12025 0.00002 0.00000 0.00150 0.00150 2.12175 R4 2.12848 0.00001 0.00000 -0.00069 -0.00069 2.12779 R5 4.08696 0.00013 0.00000 -0.00595 -0.00595 4.08102 R6 2.08309 -0.00005 0.00000 -0.00005 -0.00005 2.08304 R7 2.63183 0.00056 0.00000 0.00398 0.00408 2.63591 R8 2.81656 0.00021 0.00000 0.00101 0.00094 2.81750 R9 2.08284 0.00015 0.00000 0.00128 0.00128 2.08411 R10 2.63193 0.00016 0.00000 0.00118 0.00129 2.63322 R11 2.12038 0.00034 0.00000 0.00302 0.00302 2.12340 R12 2.12829 -0.00004 0.00000 -0.00129 -0.00129 2.12700 R13 2.06516 0.00001 0.00000 0.00046 0.00046 2.06562 R14 2.66144 -0.00002 0.00000 0.00042 0.00040 2.66185 R15 2.81389 -0.00017 0.00000 0.00055 0.00054 2.81443 R16 2.06530 0.00010 0.00000 0.00035 0.00035 2.06565 R17 2.81499 -0.00006 0.00000 -0.00186 -0.00186 2.81312 R18 2.08007 -0.00001 0.00000 -0.00053 -0.00053 2.07954 R19 2.64086 -0.00018 0.00000 -0.00164 -0.00143 2.63943 R20 2.07972 0.00000 0.00000 0.00032 0.00032 2.08004 R21 2.30657 -0.00006 0.00000 -0.00002 -0.00002 2.30656 R22 2.66284 -0.00015 0.00000 -0.00087 -0.00087 2.66197 R23 2.30640 0.00001 0.00000 0.00036 0.00036 2.30675 R24 2.66291 -0.00021 0.00000 -0.00131 -0.00130 2.66161 A1 1.98079 0.00002 0.00000 0.00239 0.00128 1.98207 A2 1.92433 -0.00010 0.00000 -0.00506 -0.00472 1.91961 A3 1.87200 0.00001 0.00000 0.00675 0.00702 1.87902 A4 1.92056 0.00008 0.00000 -0.00332 -0.00298 1.91758 A5 1.90208 0.00000 0.00000 0.00243 0.00273 1.90481 A6 1.85937 -0.00002 0.00000 -0.00318 -0.00330 1.85607 A7 1.65953 0.00012 0.00000 -0.00507 -0.00505 1.65448 A8 2.03142 0.00000 0.00000 -0.00133 -0.00116 2.03026 A9 2.08702 -0.00003 0.00000 0.00960 0.00926 2.09629 A10 1.70779 -0.00014 0.00000 0.00437 0.00432 1.71211 A11 1.69268 0.00003 0.00000 -0.00740 -0.00732 1.68535 A12 2.09553 0.00002 0.00000 -0.00497 -0.00484 2.09069 A13 2.02724 0.00006 0.00000 0.00385 0.00410 2.03134 A14 2.09738 0.00003 0.00000 -0.00643 -0.00696 2.09041 A15 2.09385 -0.00010 0.00000 -0.00145 -0.00123 2.09261 A16 1.98288 -0.00007 0.00000 -0.00140 -0.00227 1.98061 A17 1.90239 0.00010 0.00000 0.00335 0.00353 1.90592 A18 1.92177 -0.00009 0.00000 -0.00403 -0.00363 1.91814 A19 1.87745 -0.00004 0.00000 -0.00311 -0.00287 1.87458 A20 1.85608 0.00000 0.00000 0.00358 0.00340 1.85949 A21 1.54730 -0.00003 0.00000 0.00334 0.00337 1.55067 A22 1.88198 0.00017 0.00000 -0.00547 -0.00546 1.87652 A23 1.73477 -0.00009 0.00000 0.01583 0.01587 1.75064 A24 2.20046 0.00002 0.00000 0.00205 0.00203 2.20249 A25 2.10634 0.00001 0.00000 -0.00655 -0.00661 2.09973 A26 1.86829 -0.00006 0.00000 -0.00202 -0.00205 1.86624 A27 2.20208 0.00000 0.00000 -0.00087 -0.00088 2.20121 A28 1.86700 -0.00005 0.00000 0.00102 0.00097 1.86797 A29 2.10087 0.00004 0.00000 0.00424 0.00425 2.10512 A30 2.10625 0.00005 0.00000 0.00143 0.00154 2.10778 A31 2.06515 -0.00014 0.00000 -0.00458 -0.00480 2.06035 A32 2.09934 0.00008 0.00000 0.00234 0.00246 2.10180 A33 2.06160 0.00019 0.00000 0.00408 0.00383 2.06543 A34 2.10838 -0.00005 0.00000 -0.00255 -0.00244 2.10594 A35 2.10094 -0.00014 0.00000 -0.00251 -0.00239 2.09856 A36 2.35188 0.00003 0.00000 0.00053 0.00054 2.35242 A37 1.90227 0.00009 0.00000 0.00132 0.00128 1.90355 A38 2.02898 -0.00012 0.00000 -0.00179 -0.00178 2.02721 A39 2.35223 -0.00002 0.00000 -0.00060 -0.00060 2.35163 A40 1.90258 0.00006 0.00000 0.00057 0.00055 1.90313 A41 2.02834 -0.00004 0.00000 0.00003 0.00004 2.02838 A42 1.88455 -0.00005 0.00000 -0.00071 -0.00073 1.88382 A43 3.90465 -0.00016 0.00000 -0.00543 -0.00590 3.89875 A44 2.16032 0.00001 0.00000 -0.00157 -0.00157 2.15875 D1 -1.16000 -0.00021 0.00000 -0.05561 -0.05558 -1.21559 D2 -2.92930 -0.00011 0.00000 -0.05765 -0.05762 -2.98692 D3 0.60281 -0.00010 0.00000 -0.06533 -0.06535 0.53746 D4 1.00356 -0.00016 0.00000 -0.06212 -0.06218 0.94138 D5 -0.76573 -0.00007 0.00000 -0.06416 -0.06422 -0.82995 D6 2.76638 -0.00006 0.00000 -0.07184 -0.07196 2.69442 D7 3.02139 -0.00023 0.00000 -0.06476 -0.06467 2.95672 D8 1.25209 -0.00013 0.00000 -0.06681 -0.06671 1.18539 D9 -1.49898 -0.00012 0.00000 -0.07449 -0.07444 -1.57342 D10 -0.05258 0.00003 0.00000 0.08478 0.08474 0.03216 D11 -2.14573 0.00005 0.00000 0.08729 0.08738 -2.05835 D12 -2.21819 0.00008 0.00000 0.09223 0.09228 -2.12591 D13 1.97184 0.00010 0.00000 0.09474 0.09493 2.06676 D14 2.03211 0.00006 0.00000 0.09653 0.09638 2.12849 D15 -0.06104 0.00008 0.00000 0.09904 0.09902 0.03798 D16 -1.09997 -0.00007 0.00000 -0.03889 -0.03901 -1.13897 D17 1.12840 -0.00002 0.00000 -0.03659 -0.03672 1.09167 D18 3.07316 -0.00007 0.00000 -0.03397 -0.03416 3.03901 D19 0.95192 -0.00006 0.00000 -0.04052 -0.04048 0.91144 D20 -3.10290 -0.00002 0.00000 -0.03822 -0.03820 -3.14110 D21 -1.15813 -0.00007 0.00000 -0.03560 -0.03563 -1.19376 D22 3.07706 -0.00007 0.00000 -0.04642 -0.04625 3.03081 D23 -0.97776 -0.00002 0.00000 -0.04412 -0.04397 -1.02173 D24 0.96701 -0.00007 0.00000 -0.04150 -0.04140 0.92560 D25 -0.59582 -0.00001 0.00000 0.01314 0.01331 -0.58252 D26 2.71277 0.00000 0.00000 0.02006 0.02014 2.73291 D27 1.14801 0.00015 0.00000 0.00493 0.00500 1.15300 D28 -1.82658 0.00016 0.00000 0.01185 0.01183 -1.81476 D29 2.95075 0.00001 0.00000 0.00420 0.00433 2.95508 D30 -0.02384 0.00002 0.00000 0.01111 0.01116 -0.01268 D31 2.99807 -0.00003 0.00000 -0.05517 -0.05514 2.94293 D32 0.83774 -0.00004 0.00000 -0.05361 -0.05356 0.78418 D33 -1.17788 0.00003 0.00000 -0.05401 -0.05411 -1.23199 D34 -0.52222 -0.00009 0.00000 -0.06668 -0.06658 -0.58880 D35 -2.68254 -0.00010 0.00000 -0.06511 -0.06501 -2.74755 D36 1.58502 -0.00003 0.00000 -0.06551 -0.06556 1.51946 D37 -2.72966 -0.00002 0.00000 0.00968 0.00958 -2.72008 D38 0.58031 0.00001 0.00000 0.01489 0.01470 0.59501 D39 0.01881 -0.00005 0.00000 -0.00118 -0.00118 0.01762 D40 -2.95440 -0.00002 0.00000 0.00403 0.00393 -2.95047 D41 -1.79675 -0.00004 0.00000 0.04139 0.04138 -1.75537 D42 1.84410 -0.00004 0.00000 0.03107 0.03108 1.87518 D43 -0.02071 0.00007 0.00000 0.04237 0.04239 0.02168 D44 -2.66304 0.00007 0.00000 0.03205 0.03208 -2.63096 D45 2.63397 0.00002 0.00000 0.02664 0.02661 2.66057 D46 -0.00837 0.00002 0.00000 0.01631 0.01630 0.00794 D47 1.21083 -0.00014 0.00000 -0.02152 -0.02154 1.18928 D48 -1.94278 -0.00013 0.00000 -0.01444 -0.01446 -1.95724 D49 -0.43052 -0.00006 0.00000 -0.03371 -0.03366 -0.46418 D50 2.69906 -0.00004 0.00000 -0.02663 -0.02658 2.67248 D51 -3.11680 -0.00001 0.00000 -0.02179 -0.02180 -3.13860 D52 0.01278 0.00001 0.00000 -0.01472 -0.01471 -0.00194 D53 3.13318 -0.00004 0.00000 -0.01415 -0.01415 3.11903 D54 0.00137 -0.00003 0.00000 -0.01286 -0.01286 -0.01149 D55 0.45609 -0.00003 0.00000 -0.02207 -0.02208 0.43401 D56 -2.67572 -0.00003 0.00000 -0.02077 -0.02079 -2.69651 D57 -0.00795 -0.00002 0.00000 0.01084 0.01084 0.00288 D58 2.96738 -0.00002 0.00000 0.00395 0.00403 2.97140 D59 -2.98185 0.00002 0.00000 0.01611 0.01602 -2.96583 D60 -0.00652 0.00002 0.00000 0.00921 0.00921 0.00269 D61 -0.01188 -0.00003 0.00000 0.00659 0.00660 -0.00528 D62 3.12020 -0.00001 0.00000 0.01220 0.01222 3.13241 D63 0.00666 0.00004 0.00000 0.00359 0.00359 0.01024 D64 -3.12719 0.00004 0.00000 0.00462 0.00461 -3.12258 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.180262 0.001800 NO RMS Displacement 0.045261 0.001200 NO Predicted change in Energy=-1.005544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390525 0.933438 -0.540029 2 6 0 1.255653 1.499581 0.239209 3 6 0 1.490162 -1.194532 0.469915 4 6 0 2.538315 -0.576769 -0.391881 5 1 0 2.282744 1.201714 -1.624948 6 1 0 3.333749 1.433515 -0.182142 7 1 0 2.537921 -1.064870 -1.403987 8 1 0 3.536464 -0.807048 0.074548 9 6 0 -0.274494 0.608801 -0.997297 10 1 0 0.065689 1.231722 -1.828603 11 6 0 -0.140097 -0.789738 -0.896551 12 1 0 0.340379 -1.445207 -1.627549 13 1 0 1.430566 -2.295699 0.456074 14 1 0 1.012088 2.557756 0.049462 15 6 0 0.980093 -0.484929 1.555255 16 1 0 0.530945 -1.011206 2.410987 17 6 0 0.861496 0.901652 1.436189 18 1 0 0.319072 1.479239 2.200215 19 6 0 -1.492117 0.984094 -0.226155 20 6 0 -1.279833 -1.278998 -0.073340 21 8 0 -2.067354 2.033121 0.015617 22 8 0 -1.658659 -2.376467 0.303639 23 8 0 -2.068233 -0.179896 0.319309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488511 0.000000 3 C 2.521685 2.714124 0.000000 4 C 1.524636 2.520858 1.490955 0.000000 5 H 1.122782 2.149122 3.280036 2.179168 0.000000 6 H 1.125980 2.121411 3.275763 2.172084 1.800009 7 H 2.182060 3.304651 2.150842 1.123656 2.291581 8 H 2.172597 3.248039 2.119861 1.125561 2.914658 9 C 2.723382 2.159580 2.918687 3.111913 2.699066 10 H 2.674745 2.400752 3.633046 3.383591 2.226592 11 C 3.082286 2.911881 2.165371 2.733850 3.219720 12 H 3.323214 3.604760 2.405036 2.666830 3.283136 13 H 3.512986 3.805493 1.102866 2.213787 4.157976 14 H 2.210429 1.102299 3.805917 3.514171 2.501413 15 C 2.896773 2.397122 1.393438 2.495561 3.828232 16 H 3.993516 3.397922 2.172893 3.474814 4.924895 17 C 2.498874 1.394861 2.392257 2.887782 3.388295 18 H 3.478182 2.173279 3.393294 3.983863 4.308701 19 C 3.895637 2.834172 3.758313 4.325291 4.031570 20 C 4.310939 3.774504 2.824028 3.895234 4.610138 21 O 4.625011 3.372985 4.824941 5.309403 4.722927 22 O 5.297465 4.849858 3.367447 4.619226 5.661934 23 O 4.675306 3.724953 3.703288 4.677989 4.961853 6 7 8 9 10 6 H 0.000000 7 H 2.892780 0.000000 8 H 2.264312 1.802672 0.000000 9 C 3.789993 3.297917 4.204389 0.000000 10 H 3.664938 3.400966 4.452511 1.093080 0.000000 11 C 4.185790 2.739520 3.802688 1.408589 2.235479 12 H 4.397330 2.241390 3.676866 2.234779 2.698486 13 H 4.235147 2.490181 2.607000 3.668193 4.418749 14 H 2.589916 4.190955 4.206544 2.559184 2.486195 15 C 3.498382 3.394153 2.971748 3.047254 3.903015 16 H 4.533948 4.311016 3.812318 3.858698 4.818850 17 C 3.002317 3.839819 3.453864 2.701497 3.376555 18 H 3.842654 4.938224 4.482988 3.366610 4.044359 19 C 4.846947 4.671911 5.346517 1.489332 2.248537 20 C 5.353009 4.048669 4.841625 2.329847 3.345906 21 O 5.437881 5.728995 6.282739 2.503802 2.931426 22 O 6.298896 4.716732 5.431838 3.538386 4.531982 23 O 5.660031 4.996958 5.644985 2.360719 3.340631 11 12 13 14 15 11 C 0.000000 12 H 1.093094 0.000000 13 H 2.562128 2.500666 0.000000 14 H 3.664449 4.391728 4.888403 0.000000 15 C 2.712764 3.385500 2.165644 3.395051 0.000000 16 H 3.382182 4.066257 2.506177 4.306482 1.100444 17 C 3.050519 3.894329 3.392274 2.165264 1.396728 18 H 3.866400 4.817117 4.304371 2.503839 2.170456 19 C 2.328921 3.350142 4.445735 2.970424 3.382791 20 C 1.488641 2.251283 2.942826 4.470868 2.896573 21 O 3.537641 4.538275 5.582843 3.123996 4.242405 22 O 2.502838 2.931362 3.094039 5.616410 3.479580 23 O 2.359647 3.345546 4.091079 4.129883 3.303468 16 17 18 19 20 16 H 0.000000 17 C 2.172216 0.000000 18 H 2.508313 1.100712 0.000000 19 C 3.876663 2.882651 3.068036 0.000000 20 C 3.085857 3.408695 3.915791 2.278158 0.000000 21 O 4.664427 3.446217 3.282420 1.220577 3.405618 22 O 3.331550 4.287181 4.730211 3.406140 1.220681 23 O 3.438302 3.316697 3.462623 1.408656 1.408465 21 22 23 21 O 0.000000 22 O 4.437844 0.000000 23 O 2.233758 2.234485 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 2.400280 0.742352 -0.535713 2 6 0 1.313774 1.359061 0.273507 3 6 0 1.291247 -1.354575 0.319764 4 6 0 2.403673 -0.781622 -0.490902 5 1 0 2.331992 1.092669 -1.600257 6 1 0 3.381672 1.125519 -0.138366 7 1 0 2.370319 -1.197638 -1.534176 8 1 0 3.369763 -1.136410 -0.035180 9 6 0 -0.277412 0.703021 -1.030918 10 1 0 0.130328 1.345983 -1.815248 11 6 0 -0.276259 -0.705558 -1.025797 12 1 0 0.149792 -1.352372 -1.797138 13 1 0 1.128668 -2.441677 0.229818 14 1 0 1.173109 2.445960 0.155495 15 6 0 0.836309 -0.675259 1.448139 16 1 0 0.328860 -1.213587 2.262803 17 6 0 0.849995 0.721194 1.424017 18 1 0 0.354538 1.294271 2.222561 19 6 0 -1.464119 1.138555 -0.243424 20 6 0 -1.467297 -1.139600 -0.245356 21 8 0 -1.941314 2.218433 0.066344 22 8 0 -1.952296 -2.219377 0.052839 23 8 0 -2.153912 -0.000073 0.217040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579045 0.8589773 0.6516173 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 468.6941043758 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008908 0.000437 0.001166 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) = -0.514626692242E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.001241606 -0.001552082 -0.000838924 2 6 -0.001828632 -0.000635691 0.002011504 3 6 0.000178953 -0.000384442 -0.000034302 4 6 -0.001164363 0.000212061 -0.000700431 5 1 0.000133763 -0.000046034 0.000009907 6 1 -0.000002185 -0.000188842 0.000202172 7 1 0.000196341 0.000697769 0.000616196 8 1 0.000216548 0.000133835 -0.000040044 9 6 -0.000041119 0.000282309 -0.000023400 10 1 0.000314510 -0.000049639 0.000113432 11 6 0.000742596 -0.000351784 0.000076265 12 1 -0.000107583 0.000091185 0.000165096 13 1 0.000128771 0.000360923 -0.000163386 14 1 0.000031962 0.000102208 -0.000103011 15 6 -0.000123791 0.000154938 -0.000919356 16 1 0.000070499 0.000034821 0.000127977 17 6 0.000180025 0.000890249 -0.000787378 18 1 0.000205230 0.000170916 0.000016023 19 6 -0.000229235 0.000532554 0.000361117 20 6 0.000091849 -0.000684358 -0.000019993 21 8 -0.000101535 0.000170011 -0.000249981 22 8 0.000051889 -0.000009696 0.000057410 23 8 -0.000186100 0.000068790 0.000123107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002011504 RMS 0.000541584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706087 RMS 0.000340043 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 20 21 22 23 24 32 33 34 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 --- -0.17231 0.00182 0.00412 0.00789 0.01091 Eigenvalues --- 0.01253 0.01375 0.01481 0.02134 0.02314 Eigenvalues --- 0.02896 0.02977 0.03182 0.03478 0.03710 Eigenvalues --- 0.03963 0.04086 0.04430 0.05067 0.05242 Eigenvalues --- 0.05741 0.06090 0.06806 0.07753 0.08393 Eigenvalues --- 0.08818 0.09666 0.10165 0.10364 0.10876 Eigenvalues --- 0.11886 0.13095 0.14352 0.16651 0.16995 Eigenvalues --- 0.18337 0.20762 0.24862 0.26260 0.27926 Eigenvalues --- 0.29843 0.30471 0.31298 0.31601 0.32218 Eigenvalues --- 0.32581 0.32657 0.35494 0.36088 0.36699 Eigenvalues --- 0.37382 0.39681 0.40105 0.42108 0.43402 Eigenvalues --- 0.47011 0.49878 0.51948 0.59286 0.67887 Eigenvalues --- 0.80915 1.19044 1.20395 Eigenvectors required to have negative eigenvalues: R5 D1 D44 D34 D38 1 -0.67090 0.17304 0.17289 -0.16473 0.16030 D27 R7 D45 D56 D37 1 -0.15441 0.13841 -0.13699 0.13094 0.13047 RFO step: Lambda0=4.787960249D-06 Lambda=-8.86569399D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01799221 RMS(Int)= 0.00013904 Iteration 2 RMS(Cart)= 0.00019669 RMS(Int)= 0.00002426 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81288 0.00139 0.00000 0.00406 0.00405 2.81693 R2 2.88115 -0.00146 0.00000 -0.00326 -0.00329 2.87785 R3 2.12175 -0.00003 0.00000 -0.00067 -0.00067 2.12108 R4 2.12779 -0.00002 0.00000 0.00025 0.00025 2.12804 R5 4.08102 -0.00074 0.00000 0.00422 0.00422 4.08523 R6 2.08304 0.00011 0.00000 0.00012 0.00012 2.08317 R7 2.63591 -0.00171 0.00000 -0.00345 -0.00344 2.63247 R8 2.81750 -0.00051 0.00000 -0.00078 -0.00079 2.81670 R9 2.08411 -0.00037 0.00000 -0.00099 -0.00099 2.08312 R10 2.63322 0.00009 0.00000 -0.00048 -0.00046 2.63275 R11 2.12340 -0.00086 0.00000 -0.00241 -0.00241 2.12100 R12 2.12700 0.00015 0.00000 0.00112 0.00112 2.12812 R13 2.06562 -0.00002 0.00000 -0.00031 -0.00031 2.06531 R14 2.66185 0.00048 0.00000 0.00024 0.00024 2.66209 R15 2.81443 0.00037 0.00000 -0.00014 -0.00014 2.81429 R16 2.06565 -0.00021 0.00000 -0.00029 -0.00029 2.06536 R17 2.81312 0.00018 0.00000 0.00093 0.00093 2.81406 R18 2.07954 0.00005 0.00000 0.00034 0.00034 2.07987 R19 2.63943 0.00012 0.00000 0.00080 0.00083 2.64026 R20 2.08004 0.00000 0.00000 -0.00015 -0.00015 2.07989 R21 2.30656 0.00014 0.00000 -0.00001 -0.00001 2.30655 R22 2.66197 0.00040 0.00000 0.00048 0.00048 2.66246 R23 2.30675 0.00001 0.00000 -0.00019 -0.00019 2.30656 R24 2.66161 0.00058 0.00000 0.00085 0.00085 2.66246 A1 1.98207 0.00006 0.00000 0.00010 -0.00005 1.98203 A2 1.91961 0.00020 0.00000 0.00156 0.00160 1.92121 A3 1.87902 -0.00012 0.00000 -0.00351 -0.00347 1.87554 A4 1.91758 -0.00031 0.00000 0.00123 0.00127 1.91885 A5 1.90481 0.00012 0.00000 -0.00105 -0.00101 1.90380 A6 1.85607 0.00005 0.00000 0.00165 0.00163 1.85770 A7 1.65448 -0.00036 0.00000 0.00060 0.00060 1.65508 A8 2.03026 -0.00017 0.00000 -0.00119 -0.00117 2.02909 A9 2.09629 0.00021 0.00000 -0.00317 -0.00321 2.09308 A10 1.71211 0.00053 0.00000 -0.00092 -0.00093 1.71118 A11 1.68535 -0.00026 0.00000 0.00320 0.00320 1.68856 A12 2.09069 0.00000 0.00000 0.00318 0.00320 2.09388 A13 2.03134 -0.00016 0.00000 -0.00224 -0.00220 2.02914 A14 2.09041 -0.00012 0.00000 0.00248 0.00240 2.09282 A15 2.09261 0.00028 0.00000 0.00130 0.00134 2.09395 A16 1.98061 -0.00002 0.00000 0.00151 0.00139 1.98200 A17 1.90592 -0.00020 0.00000 -0.00211 -0.00209 1.90383 A18 1.91814 0.00039 0.00000 0.00328 0.00334 1.92148 A19 1.87458 0.00025 0.00000 0.00078 0.00081 1.87539 A20 1.85949 -0.00012 0.00000 -0.00176 -0.00178 1.85770 A21 1.55067 0.00013 0.00000 -0.00332 -0.00331 1.54736 A22 1.87652 -0.00077 0.00000 0.00128 0.00128 1.87780 A23 1.75064 0.00042 0.00000 -0.00433 -0.00433 1.74631 A24 2.20249 0.00001 0.00000 -0.00090 -0.00091 2.20158 A25 2.09973 -0.00004 0.00000 0.00321 0.00319 2.10293 A26 1.86624 0.00015 0.00000 0.00099 0.00098 1.86722 A27 2.20121 0.00004 0.00000 0.00036 0.00036 2.20157 A28 1.86797 0.00003 0.00000 -0.00041 -0.00042 1.86755 A29 2.10512 -0.00008 0.00000 -0.00184 -0.00184 2.10329 A30 2.10778 -0.00012 0.00000 -0.00067 -0.00066 2.10712 A31 2.06035 0.00039 0.00000 0.00290 0.00287 2.06322 A32 2.10180 -0.00026 0.00000 -0.00163 -0.00161 2.10019 A33 2.06543 -0.00054 0.00000 -0.00205 -0.00208 2.06335 A34 2.10594 0.00013 0.00000 0.00113 0.00114 2.10708 A35 2.09856 0.00040 0.00000 0.00159 0.00160 2.10016 A36 2.35242 -0.00005 0.00000 -0.00049 -0.00049 2.35193 A37 1.90355 -0.00024 0.00000 -0.00069 -0.00070 1.90285 A38 2.02721 0.00029 0.00000 0.00116 0.00116 2.02837 A39 2.35163 0.00005 0.00000 0.00041 0.00042 2.35205 A40 1.90313 -0.00013 0.00000 -0.00038 -0.00038 1.90275 A41 2.02838 0.00009 0.00000 -0.00003 -0.00002 2.02835 A42 1.88382 0.00020 0.00000 0.00055 0.00055 1.88437 A43 3.89875 0.00037 0.00000 0.00479 0.00472 3.90348 A44 2.15875 -0.00010 0.00000 0.00112 0.00112 2.15987 D1 -1.21559 0.00063 0.00000 0.02041 0.02041 -1.19517 D2 -2.98692 0.00026 0.00000 0.02136 0.02137 -2.96555 D3 0.53746 0.00014 0.00000 0.02391 0.02390 0.56136 D4 0.94138 0.00042 0.00000 0.02329 0.02328 0.96466 D5 -0.82995 0.00005 0.00000 0.02424 0.02423 -0.80572 D6 2.69442 -0.00007 0.00000 0.02679 0.02677 2.72119 D7 2.95672 0.00052 0.00000 0.02412 0.02413 2.98086 D8 1.18539 0.00015 0.00000 0.02507 0.02509 1.21048 D9 -1.57342 0.00003 0.00000 0.02762 0.02762 -1.54580 D10 0.03216 0.00019 0.00000 -0.03101 -0.03102 0.00115 D11 -2.05835 0.00003 0.00000 -0.03150 -0.03149 -2.08984 D12 -2.12591 0.00012 0.00000 -0.03407 -0.03406 -2.15997 D13 2.06676 -0.00004 0.00000 -0.03455 -0.03453 2.03223 D14 2.12849 0.00016 0.00000 -0.03615 -0.03617 2.09232 D15 0.03798 0.00000 0.00000 -0.03663 -0.03664 0.00134 D16 -1.13897 0.00020 0.00000 0.01690 0.01688 -1.12209 D17 1.09167 0.00009 0.00000 0.01494 0.01492 1.10659 D18 3.03901 0.00018 0.00000 0.01465 0.01463 3.05364 D19 0.91144 0.00005 0.00000 0.01564 0.01565 0.92709 D20 -3.14110 -0.00006 0.00000 0.01368 0.01369 -3.12741 D21 -1.19376 0.00003 0.00000 0.01340 0.01340 -1.18037 D22 3.03081 0.00010 0.00000 0.01949 0.01951 3.05032 D23 -1.02173 -0.00001 0.00000 0.01753 0.01755 -1.00419 D24 0.92560 0.00008 0.00000 0.01724 0.01726 0.94286 D25 -0.58252 0.00003 0.00000 -0.00504 -0.00501 -0.58753 D26 2.73291 0.00007 0.00000 -0.00953 -0.00951 2.72340 D27 1.15300 -0.00052 0.00000 -0.00307 -0.00306 1.14994 D28 -1.81476 -0.00047 0.00000 -0.00756 -0.00756 -1.82232 D29 2.95508 -0.00006 0.00000 -0.00138 -0.00136 2.95372 D30 -0.01268 -0.00001 0.00000 -0.00587 -0.00586 -0.01854 D31 2.94293 0.00001 0.00000 0.02118 0.02119 2.96412 D32 0.78418 0.00011 0.00000 0.02006 0.02007 0.80425 D33 -1.23199 -0.00008 0.00000 0.02001 0.02000 -1.21200 D34 -0.58880 0.00007 0.00000 0.02562 0.02563 -0.56318 D35 -2.74755 0.00017 0.00000 0.02450 0.02451 -2.72304 D36 1.51946 -0.00003 0.00000 0.02444 0.02444 1.54389 D37 -2.72008 0.00011 0.00000 -0.00306 -0.00307 -2.72315 D38 0.59501 0.00004 0.00000 -0.00682 -0.00685 0.58816 D39 0.01762 0.00006 0.00000 0.00076 0.00076 0.01839 D40 -2.95047 -0.00001 0.00000 -0.00301 -0.00302 -2.95349 D41 -1.75537 0.00024 0.00000 -0.01661 -0.01662 -1.77199 D42 1.87518 0.00028 0.00000 -0.01212 -0.01212 1.86306 D43 0.02168 -0.00021 0.00000 -0.02040 -0.02040 0.00128 D44 -2.63096 -0.00017 0.00000 -0.01591 -0.01590 -2.64686 D45 2.66057 0.00002 0.00000 -0.01268 -0.01268 2.64789 D46 0.00794 0.00007 0.00000 -0.00818 -0.00818 -0.00025 D47 1.18928 0.00051 0.00000 0.01207 0.01206 1.20135 D48 -1.95724 0.00051 0.00000 0.00732 0.00732 -1.94992 D49 -0.46418 0.00011 0.00000 0.01785 0.01786 -0.44632 D50 2.67248 0.00011 0.00000 0.01311 0.01312 2.68560 D51 -3.13860 -0.00012 0.00000 0.01204 0.01204 -3.12656 D52 -0.00194 -0.00012 0.00000 0.00730 0.00730 0.00536 D53 3.11903 0.00002 0.00000 0.00754 0.00754 3.12657 D54 -0.01149 0.00000 0.00000 0.00655 0.00655 -0.00494 D55 0.43401 0.00003 0.00000 0.01103 0.01103 0.44504 D56 -2.69651 0.00001 0.00000 0.01004 0.01003 -2.68648 D57 0.00288 0.00008 0.00000 -0.00289 -0.00289 -0.00001 D58 2.97140 0.00001 0.00000 0.00153 0.00155 2.97295 D59 -2.96583 0.00000 0.00000 -0.00675 -0.00675 -2.97258 D60 0.00269 -0.00008 0.00000 -0.00232 -0.00232 0.00038 D61 -0.00528 0.00012 0.00000 -0.00318 -0.00317 -0.00845 D62 3.13241 0.00012 0.00000 -0.00693 -0.00693 3.12548 D63 0.01024 -0.00008 0.00000 -0.00194 -0.00194 0.00830 D64 -3.12258 -0.00009 0.00000 -0.00273 -0.00273 -3.12532 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.076088 0.001800 NO RMS Displacement 0.017999 0.001200 NO Predicted change in Energy=-4.285776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393341 0.939713 -0.529886 2 6 0 1.249024 1.498666 0.244813 3 6 0 1.496147 -1.195577 0.465666 4 6 0 2.532462 -0.571683 -0.405256 5 1 0 2.304255 1.228110 -1.610968 6 1 0 3.332278 1.428707 -0.145947 7 1 0 2.514765 -1.042901 -1.423777 8 1 0 3.538120 -0.813332 0.040256 9 6 0 -0.271166 0.599370 -1.001668 10 1 0 0.083848 1.213364 -1.833198 11 6 0 -0.143092 -0.798853 -0.887428 12 1 0 0.330128 -1.464285 -1.613914 13 1 0 1.445127 -2.296638 0.450949 14 1 0 1.000250 2.555387 0.053346 15 6 0 0.985578 -0.489582 1.552808 16 1 0 0.544511 -1.019658 2.410623 17 6 0 0.858423 0.897128 1.439029 18 1 0 0.316479 1.470398 2.206524 19 6 0 -1.492584 0.987740 -0.243248 20 6 0 -1.284960 -1.274418 -0.058274 21 8 0 -2.069882 2.040706 -0.024647 22 8 0 -1.665618 -2.365228 0.335483 23 8 0 -2.072360 -0.167858 0.316652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490653 0.000000 3 C 2.521020 2.714551 0.000000 4 C 1.522894 2.521140 1.490536 0.000000 5 H 1.122429 2.151891 3.292371 2.178320 0.000000 6 H 1.126111 2.120739 3.260723 2.169910 1.800932 7 H 2.178198 3.293305 2.151950 1.122383 2.288416 8 H 2.169966 3.259930 2.120552 1.126155 2.901112 9 C 2.727272 2.161811 2.915183 3.096353 2.720176 10 H 2.665945 2.399408 3.616954 3.349794 2.231549 11 C 3.095794 2.915227 2.162257 2.728129 3.259080 12 H 3.348309 3.616395 2.399262 2.666058 3.338590 13 H 3.512138 3.805953 1.102341 2.211527 4.172943 14 H 2.211620 1.102364 3.806002 3.512344 2.496405 15 C 2.891763 2.394448 1.393193 2.496719 3.833909 16 H 3.987970 3.395442 2.172422 3.475889 4.931771 17 C 2.496881 1.393043 2.394481 2.891574 3.391528 18 H 3.476050 2.172268 3.395530 3.987740 4.310824 19 C 3.896778 2.831194 3.768546 4.319611 4.042824 20 C 4.319108 3.768677 2.831127 3.897042 4.642841 21 O 4.624695 3.373656 4.840505 5.305752 4.723325 22 O 5.305342 4.840768 3.373690 4.624864 5.697425 23 O 4.678229 3.716726 3.716537 4.678526 4.981888 6 7 8 9 10 6 H 0.000000 7 H 2.900004 0.000000 8 H 2.259155 1.800931 0.000000 9 C 3.795375 3.261387 4.194281 0.000000 10 H 3.666808 3.341813 4.421461 1.092916 0.000000 11 C 4.194045 2.722395 3.796332 1.408716 2.234949 12 H 4.420095 2.233015 3.667592 2.234966 2.697878 13 H 4.218509 2.496113 2.597977 3.666418 4.403466 14 H 2.597591 4.174126 4.217728 2.560382 2.489953 15 C 3.474565 3.391848 2.984644 3.048043 3.895917 16 H 4.505795 4.311040 3.823991 3.863976 4.817532 17 C 2.985747 3.834428 3.473185 2.705852 3.377490 18 H 3.825036 4.932365 4.504122 3.375872 4.054569 19 C 4.845948 4.644997 5.350908 1.489259 2.250329 20 C 5.351024 4.044269 4.846071 2.329989 3.348589 21 O 5.438068 5.699578 6.292808 2.503477 2.931536 22 O 6.293225 4.724314 5.438238 3.538546 4.535430 23 O 5.654478 4.983624 5.654248 2.360276 3.343480 11 12 13 14 15 11 C 0.000000 12 H 1.092941 0.000000 13 H 2.560674 2.489918 0.000000 14 H 3.666499 4.403020 4.888573 0.000000 15 C 2.706344 3.377542 2.165809 3.394177 0.000000 16 H 3.376196 4.054695 2.506414 4.306437 1.100622 17 C 3.048243 3.895616 3.394210 2.165654 1.397168 18 H 3.864356 4.817499 4.306559 2.506176 2.171764 19 C 2.329809 3.348646 4.460851 2.959680 3.398468 20 C 1.489134 2.250461 2.959327 4.461171 2.892558 21 O 3.538362 4.535503 5.603038 3.113951 4.269257 22 O 2.503423 2.931697 3.113643 5.603473 3.468251 23 O 2.360093 3.343615 4.113691 4.114162 3.313996 16 17 18 19 20 16 H 0.000000 17 C 2.171774 0.000000 18 H 2.508792 1.100632 0.000000 19 C 3.901594 2.892317 3.083350 0.000000 20 C 3.083394 3.398767 3.902298 2.279184 0.000000 21 O 4.704405 3.467721 3.316337 1.220573 3.406946 22 O 3.316841 4.269843 4.705479 3.406944 1.220579 23 O 3.458076 3.314123 3.458620 1.408913 1.408916 21 22 23 21 O 0.000000 22 O 4.439075 0.000000 23 O 2.234782 2.234778 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 2.401609 0.761240 -0.516383 2 6 0 1.303550 1.357334 0.296627 3 6 0 1.303456 -1.357217 0.297092 4 6 0 2.402038 -0.761654 -0.515385 5 1 0 2.351596 1.143367 -1.570577 6 1 0 3.376366 1.129901 -0.089691 7 1 0 2.353703 -1.145048 -1.569148 8 1 0 3.376456 -1.129253 -0.086894 9 6 0 -0.277065 0.704399 -1.025779 10 1 0 0.141698 1.348985 -1.802703 11 6 0 -0.277283 -0.704317 -1.025913 12 1 0 0.142284 -1.348892 -1.802448 13 1 0 1.153265 -2.444212 0.192016 14 1 0 1.153595 2.444361 0.191308 15 6 0 0.846152 -0.698262 1.436231 16 1 0 0.348975 -1.253855 2.245861 17 6 0 0.846239 0.698905 1.435885 18 1 0 0.349422 1.254937 2.245449 19 6 0 -1.467137 1.139528 -0.243294 20 6 0 -1.467078 -1.139657 -0.243362 21 8 0 -1.949377 2.219455 0.058369 22 8 0 -1.949378 -2.219620 0.058099 23 8 0 -2.155525 -0.000094 0.217596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578715 0.8580423 0.6509094 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 468.6192583143 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003978 -0.000263 -0.001249 Ang= -0.48 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) = -0.515047054770E-01 A.U. after 14 cycles NFock= 13 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 -0.000031183 0.000087999 0.000056343 2 6 -0.000015038 -0.000052306 -0.000234001 3 6 -0.000107363 0.000059470 -0.000044320 4 6 0.000017351 -0.000026455 0.000032073 5 1 0.000001150 0.000009496 -0.000001014 6 1 -0.000004511 0.000001439 0.000003265 7 1 -0.000013686 -0.000031044 -0.000017181 8 1 -0.000014636 0.000004925 -0.000008327 9 6 -0.000020877 -0.000077491 0.000050473 10 1 0.000025677 0.000000739 -0.000010677 11 6 0.000187376 0.000068085 0.000041766 12 1 -0.000012388 0.000010847 -0.000006518 13 1 0.000001981 -0.000011270 0.000007071 14 1 0.000012581 0.000004266 -0.000000490 15 6 -0.000006537 0.000009008 -0.000039563 16 1 0.000008718 -0.000003312 0.000006230 17 6 0.000002810 -0.000081742 0.000133065 18 1 -0.000002072 0.000000765 0.000005672 19 6 0.000024554 0.000051725 0.000013289 20 6 -0.000018333 -0.000041422 -0.000011267 21 8 -0.000017441 0.000003638 -0.000015738 22 8 -0.000001534 -0.000002366 -0.000006690 23 8 -0.000016599 0.000015007 0.000046539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234001 RMS 0.000050739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176088 RMS 0.000038493 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 32 33 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 --- -0.16893 0.00173 0.00568 0.00834 0.01063 Eigenvalues --- 0.01132 0.01324 0.01442 0.02117 0.02316 Eigenvalues --- 0.02894 0.02993 0.03206 0.03483 0.03707 Eigenvalues --- 0.03928 0.04124 0.04388 0.04997 0.05194 Eigenvalues --- 0.05725 0.06130 0.06765 0.07745 0.08381 Eigenvalues --- 0.08813 0.09668 0.10159 0.10389 0.10887 Eigenvalues --- 0.11873 0.13092 0.14340 0.16660 0.17018 Eigenvalues --- 0.18389 0.20757 0.24710 0.26253 0.27941 Eigenvalues --- 0.29856 0.30479 0.31298 0.31602 0.32217 Eigenvalues --- 0.32585 0.32661 0.35481 0.36015 0.36684 Eigenvalues --- 0.37347 0.39719 0.40080 0.42112 0.43514 Eigenvalues --- 0.46973 0.50025 0.52349 0.59501 0.67893 Eigenvalues --- 0.81043 1.19045 1.20396 Eigenvectors required to have negative eigenvalues: R5 D1 D34 D38 D27 1 0.62675 -0.17747 0.17653 -0.17220 0.15954 D45 D44 R7 D37 D35 1 0.15787 -0.14947 -0.14611 -0.14400 0.13999 RFO step: Lambda0=4.233996772D-07 Lambda=-5.74579689D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074818 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81693 -0.00010 0.00000 -0.00033 -0.00033 2.81659 R2 2.87785 0.00004 0.00000 0.00019 0.00019 2.87804 R3 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R4 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R5 4.08523 -0.00018 0.00000 0.00107 0.00107 4.08630 R6 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R7 2.63247 0.00012 0.00000 0.00015 0.00015 2.63262 R8 2.81670 0.00000 0.00000 -0.00002 -0.00002 2.81669 R9 2.08312 0.00001 0.00000 0.00006 0.00006 2.08318 R10 2.63275 -0.00004 0.00000 -0.00026 -0.00026 2.63250 R11 2.12100 0.00003 0.00000 0.00015 0.00015 2.12114 R12 2.12812 -0.00002 0.00000 -0.00012 -0.00012 2.12801 R13 2.06531 0.00002 0.00000 0.00000 0.00000 2.06531 R14 2.66209 -0.00006 0.00000 -0.00045 -0.00045 2.66164 R15 2.81429 0.00001 0.00000 -0.00004 -0.00004 2.81425 R16 2.06536 -0.00001 0.00000 -0.00001 -0.00001 2.06535 R17 2.81406 0.00004 0.00000 0.00012 0.00012 2.81418 R18 2.07987 0.00000 0.00000 0.00003 0.00003 2.07990 R19 2.64026 -0.00006 0.00000 0.00009 0.00009 2.64035 R20 2.07989 0.00001 0.00000 -0.00001 -0.00001 2.07988 R21 2.30655 0.00001 0.00000 -0.00001 -0.00001 2.30654 R22 2.66246 0.00003 0.00000 0.00007 0.00007 2.66253 R23 2.30656 0.00000 0.00000 -0.00002 -0.00002 2.30654 R24 2.66246 0.00005 0.00000 0.00004 0.00004 2.66250 A1 1.98203 -0.00005 0.00000 0.00000 0.00000 1.98202 A2 1.92121 0.00001 0.00000 0.00013 0.00013 1.92134 A3 1.87554 0.00001 0.00000 -0.00008 -0.00008 1.87547 A4 1.91885 -0.00001 0.00000 0.00005 0.00005 1.91890 A5 1.90380 0.00004 0.00000 -0.00007 -0.00007 1.90373 A6 1.85770 -0.00001 0.00000 -0.00003 -0.00003 1.85767 A7 1.65508 -0.00008 0.00000 0.00004 0.00004 1.65512 A8 2.02909 -0.00001 0.00000 0.00001 0.00001 2.02910 A9 2.09308 0.00004 0.00000 -0.00002 -0.00002 2.09306 A10 1.71118 0.00009 0.00000 -0.00004 -0.00004 1.71115 A11 1.68856 -0.00004 0.00000 -0.00001 -0.00001 1.68854 A12 2.09388 -0.00002 0.00000 0.00001 0.00001 2.09389 A13 2.02914 -0.00001 0.00000 -0.00005 -0.00005 2.02909 A14 2.09282 0.00002 0.00000 0.00031 0.00031 2.09313 A15 2.09395 -0.00002 0.00000 -0.00004 -0.00004 2.09391 A16 1.98200 0.00001 0.00000 -0.00002 -0.00002 1.98198 A17 1.90383 0.00001 0.00000 -0.00009 -0.00009 1.90374 A18 1.92148 -0.00003 0.00000 -0.00020 -0.00020 1.92128 A19 1.87539 0.00000 0.00000 0.00018 0.00018 1.87557 A20 1.85770 0.00000 0.00000 -0.00005 -0.00005 1.85765 A21 1.54736 0.00005 0.00000 -0.00064 -0.00064 1.54672 A22 1.87780 -0.00013 0.00000 -0.00007 -0.00007 1.87773 A23 1.74631 0.00002 0.00000 -0.00061 -0.00061 1.74570 A24 2.20158 -0.00002 0.00000 0.00010 0.00010 2.20168 A25 2.10293 -0.00001 0.00000 0.00040 0.00040 2.10332 A26 1.86722 0.00005 0.00000 0.00017 0.00017 1.86740 A27 2.20157 -0.00001 0.00000 0.00020 0.00020 2.20177 A28 1.86755 -0.00002 0.00000 -0.00001 -0.00001 1.86754 A29 2.10329 0.00001 0.00000 -0.00005 -0.00005 2.10324 A30 2.10712 0.00000 0.00000 0.00001 0.00001 2.10713 A31 2.06322 -0.00001 0.00000 0.00008 0.00008 2.06330 A32 2.10019 0.00001 0.00000 -0.00007 -0.00007 2.10012 A33 2.06335 -0.00002 0.00000 -0.00010 -0.00010 2.06325 A34 2.10708 0.00002 0.00000 0.00012 0.00012 2.10720 A35 2.10016 0.00000 0.00000 -0.00003 -0.00003 2.10013 A36 2.35193 0.00001 0.00000 0.00007 0.00007 2.35201 A37 1.90285 -0.00002 0.00000 -0.00008 -0.00008 1.90276 A38 2.02837 0.00001 0.00000 0.00001 0.00001 2.02838 A39 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A40 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A41 2.02835 0.00000 0.00000 0.00005 0.00005 2.02840 A42 1.88437 -0.00001 0.00000 -0.00005 -0.00005 1.88432 A43 3.90348 -0.00002 0.00000 -0.00022 -0.00022 3.90325 A44 2.15987 -0.00001 0.00000 0.00007 0.00007 2.15993 D1 -1.19517 0.00009 0.00000 0.00088 0.00088 -1.19429 D2 -2.96555 0.00003 0.00000 0.00090 0.00090 -2.96465 D3 0.56136 0.00001 0.00000 0.00089 0.00089 0.56225 D4 0.96466 0.00006 0.00000 0.00104 0.00104 0.96571 D5 -0.80572 0.00000 0.00000 0.00106 0.00106 -0.80466 D6 2.72119 -0.00002 0.00000 0.00105 0.00105 2.72224 D7 2.98086 0.00006 0.00000 0.00103 0.00103 2.98189 D8 1.21048 0.00000 0.00000 0.00104 0.00104 1.21152 D9 -1.54580 -0.00002 0.00000 0.00104 0.00104 -1.54476 D10 0.00115 0.00000 0.00000 -0.00141 -0.00141 -0.00026 D11 -2.08984 -0.00002 0.00000 -0.00156 -0.00156 -2.09140 D12 -2.15997 0.00002 0.00000 -0.00161 -0.00161 -2.16158 D13 2.03223 0.00001 0.00000 -0.00177 -0.00177 2.03046 D14 2.09232 0.00001 0.00000 -0.00156 -0.00156 2.09076 D15 0.00134 0.00000 0.00000 -0.00171 -0.00171 -0.00037 D16 -1.12209 0.00001 0.00000 0.00071 0.00071 -1.12138 D17 1.10659 -0.00002 0.00000 0.00056 0.00056 1.10715 D18 3.05364 0.00001 0.00000 0.00048 0.00048 3.05411 D19 0.92709 0.00000 0.00000 0.00072 0.00072 0.92781 D20 -3.12741 -0.00003 0.00000 0.00057 0.00057 -3.12684 D21 -1.18037 0.00000 0.00000 0.00049 0.00049 -1.17988 D22 3.05032 0.00000 0.00000 0.00072 0.00072 3.05104 D23 -1.00419 -0.00003 0.00000 0.00057 0.00057 -1.00362 D24 0.94286 -0.00001 0.00000 0.00049 0.00049 0.94335 D25 -0.58753 -0.00002 0.00000 -0.00013 -0.00013 -0.58766 D26 2.72340 0.00001 0.00000 -0.00009 -0.00009 2.72331 D27 1.14994 -0.00012 0.00000 -0.00009 -0.00009 1.14985 D28 -1.82232 -0.00009 0.00000 -0.00005 -0.00005 -1.82237 D29 2.95372 -0.00004 0.00000 -0.00014 -0.00014 2.95358 D30 -0.01854 -0.00001 0.00000 -0.00010 -0.00010 -0.01864 D31 2.96412 -0.00001 0.00000 0.00072 0.00072 2.96484 D32 0.80425 0.00000 0.00000 0.00066 0.00066 0.80491 D33 -1.21200 0.00001 0.00000 0.00073 0.00073 -1.21127 D34 -0.56318 -0.00003 0.00000 0.00131 0.00131 -0.56186 D35 -2.72304 -0.00002 0.00000 0.00125 0.00125 -2.72180 D36 1.54389 -0.00001 0.00000 0.00132 0.00132 1.54521 D37 -2.72315 0.00000 0.00000 -0.00049 -0.00049 -2.72364 D38 0.58816 0.00002 0.00000 -0.00058 -0.00058 0.58758 D39 0.01839 -0.00001 0.00000 0.00012 0.00012 0.01851 D40 -2.95349 0.00000 0.00000 0.00004 0.00004 -2.95345 D41 -1.77199 0.00001 0.00000 -0.00039 -0.00039 -1.77238 D42 1.86306 0.00003 0.00000 -0.00064 -0.00064 1.86242 D43 0.00128 -0.00004 0.00000 -0.00124 -0.00124 0.00004 D44 -2.64686 -0.00002 0.00000 -0.00149 -0.00149 -2.64835 D45 2.64789 0.00001 0.00000 0.00026 0.00026 2.64815 D46 -0.00025 0.00004 0.00000 0.00000 0.00000 -0.00024 D47 1.20135 0.00008 0.00000 0.00103 0.00103 1.20238 D48 -1.94992 0.00008 0.00000 0.00068 0.00068 -1.94924 D49 -0.44632 0.00001 0.00000 0.00207 0.00207 -0.44425 D50 2.68560 0.00001 0.00000 0.00172 0.00172 2.68732 D51 -3.12656 -0.00004 0.00000 0.00077 0.00077 -3.12579 D52 0.00536 -0.00003 0.00000 0.00042 0.00042 0.00578 D53 3.12657 -0.00002 0.00000 -0.00048 -0.00048 3.12609 D54 -0.00494 -0.00003 0.00000 -0.00042 -0.00042 -0.00536 D55 0.44504 0.00001 0.00000 -0.00080 -0.00080 0.44423 D56 -2.68648 0.00000 0.00000 -0.00074 -0.00074 -2.68722 D57 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 D58 2.97295 -0.00005 0.00000 -0.00006 -0.00006 2.97289 D59 -2.97258 0.00000 0.00000 -0.00013 -0.00013 -2.97271 D60 0.00038 -0.00003 0.00000 -0.00015 -0.00015 0.00022 D61 -0.00845 0.00001 0.00000 -0.00068 -0.00068 -0.00914 D62 3.12548 0.00002 0.00000 -0.00096 -0.00096 3.12452 D63 0.00830 0.00001 0.00000 0.00068 0.00068 0.00898 D64 -3.12532 0.00000 0.00000 0.00073 0.00073 -3.12458 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003146 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-7.560511D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393416 0.940132 -0.529433 2 6 0 1.248908 1.498686 0.244930 3 6 0 1.496433 -1.195518 0.465684 4 6 0 2.532203 -0.571474 -0.405763 5 1 0 2.305194 1.229360 -1.610363 6 1 0 3.332208 1.428626 -0.144471 7 1 0 2.513376 -1.042343 -1.424510 8 1 0 3.538196 -0.813569 0.038591 9 6 0 -0.271222 0.598787 -1.002171 10 1 0 0.084771 1.212604 -1.833414 11 6 0 -0.143242 -0.799154 -0.887309 12 1 0 0.329924 -1.465108 -1.613347 13 1 0 1.445567 -2.296618 0.450904 14 1 0 0.999864 2.555331 0.053422 15 6 0 0.985655 -0.489767 1.552711 16 1 0 0.544652 -1.019991 2.410485 17 6 0 0.858211 0.896978 1.439119 18 1 0 0.316011 1.469984 2.206622 19 6 0 -1.492384 0.987850 -0.243736 20 6 0 -1.285016 -1.274244 -0.057636 21 8 0 -2.069842 2.040930 -0.026124 22 8 0 -1.665889 -2.364878 0.336376 23 8 0 -2.071917 -0.167331 0.317373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490476 0.000000 3 C 2.521079 2.714542 0.000000 4 C 1.522993 2.521073 1.490527 0.000000 5 H 1.122429 2.151834 3.293038 2.178440 0.000000 6 H 1.126123 2.120537 3.260137 2.169950 1.800918 7 H 2.178477 3.292832 2.151853 1.122461 2.288781 8 H 2.169940 3.260359 2.120635 1.126092 2.900501 9 C 2.727690 2.162377 2.915258 3.095869 2.721293 10 H 2.665417 2.399285 3.616309 3.348290 2.231661 11 C 3.096421 2.915496 2.162459 2.727954 3.260754 12 H 3.349335 3.616877 2.399123 2.665873 3.340937 13 H 3.512268 3.805973 1.102373 2.211510 4.173764 14 H 2.211465 1.102360 3.805970 3.512239 2.496050 15 C 2.891665 2.394481 1.393057 2.496819 3.834269 16 H 3.987873 3.395488 2.172314 3.476029 4.932171 17 C 2.496780 1.393120 2.394460 2.891745 3.391692 18 H 3.475969 2.172409 3.395462 3.987934 4.310931 19 C 3.896581 2.830977 3.768740 4.319149 4.043216 20 C 4.319365 3.768482 2.831346 3.896953 4.644201 21 O 4.624473 3.373663 4.840949 5.305431 4.723283 22 O 5.305720 4.840613 3.374078 4.625045 5.698933 23 O 4.677901 3.716011 3.716488 4.678053 4.982571 6 7 8 9 10 6 H 0.000000 7 H 2.900806 0.000000 8 H 2.259066 1.800905 0.000000 9 C 3.795917 3.259703 4.193996 0.000000 10 H 3.666747 3.339178 4.419946 1.092916 0.000000 11 C 4.194468 2.721277 3.796115 1.408478 2.234787 12 H 4.420973 2.232007 3.666936 2.234854 2.697901 13 H 4.217977 2.496117 2.597795 3.666355 4.402784 14 H 2.597778 4.173519 4.218156 2.560859 2.490072 15 C 3.473754 3.391625 2.985444 3.048296 3.895574 16 H 4.504885 4.310865 3.824892 3.864236 4.817328 17 C 2.985141 3.834176 3.474157 2.706369 3.377469 18 H 3.824500 4.932071 4.505269 3.376416 4.054825 19 C 4.845701 4.643493 5.350846 1.489238 2.250557 20 C 5.350869 4.043502 4.846118 2.329844 3.348748 21 O 5.437929 5.698065 6.293048 2.503493 2.931685 22 O 6.293080 4.723989 5.438542 3.538378 4.535545 23 O 5.653755 4.982441 5.654088 2.360220 3.343861 11 12 13 14 15 11 C 0.000000 12 H 1.092938 0.000000 13 H 2.560767 2.489418 0.000000 14 H 3.666638 4.403506 4.888564 0.000000 15 C 2.706256 3.377158 2.165689 3.394214 0.000000 16 H 3.376005 4.054067 2.506268 4.306495 1.100635 17 C 3.048284 3.895649 3.394202 2.165723 1.397213 18 H 3.864234 4.817377 4.306475 2.506374 2.171784 19 C 2.329753 3.348677 4.461144 2.959156 3.398713 20 C 1.489200 2.250488 2.959720 4.460791 2.892156 21 O 3.538291 4.535466 5.603568 3.113524 4.270036 22 O 2.503467 2.931599 3.114310 5.603103 3.467880 23 O 2.360137 3.343762 4.113926 4.113198 3.313422 16 17 18 19 20 16 H 0.000000 17 C 2.171783 0.000000 18 H 2.508747 1.100627 0.000000 19 C 3.902029 2.892327 3.083343 0.000000 20 C 3.082848 3.398220 3.901402 2.279189 0.000000 21 O 4.705516 3.468294 3.317142 1.220570 3.406952 22 O 3.316194 4.269288 4.704456 3.406966 1.220570 23 O 3.457540 3.313113 3.457204 1.408952 1.408936 21 22 23 21 O 0.000000 22 O 4.439113 0.000000 23 O 2.234817 2.234823 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 2.401711 0.761799 -0.515500 2 6 0 1.303401 1.357168 0.297377 3 6 0 1.303742 -1.357374 0.296539 4 6 0 2.401816 -0.761194 -0.516156 5 1 0 2.352656 1.145129 -1.569302 6 1 0 3.376251 1.129714 -0.087641 7 1 0 2.352423 -1.143652 -1.570293 8 1 0 3.376533 -1.129352 -0.088991 9 6 0 -0.277158 0.704252 -1.026030 10 1 0 0.142574 1.348900 -1.802380 11 6 0 -0.277436 -0.704226 -1.026148 12 1 0 0.142052 -1.349001 -1.802555 13 1 0 1.153716 -2.444370 0.190910 14 1 0 1.153162 2.444193 0.192490 15 6 0 0.846171 -0.699144 1.435824 16 1 0 0.349030 -1.255252 2.245139 17 6 0 0.845956 0.698069 1.436288 18 1 0 0.348832 1.253495 2.246072 19 6 0 -1.466940 1.139682 -0.243310 20 6 0 -1.467118 -1.139507 -0.243266 21 8 0 -1.949337 2.219677 0.057844 22 8 0 -1.949615 -2.219436 0.057967 23 8 0 -2.155061 0.000140 0.218295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578246 0.8580708 0.6509357 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 468.6209919850 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000130 0.000005 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047695346E-01 A.U. after 12 cycles NFock= 11 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 0.000037096 -0.000026843 -0.000008374 2 6 -0.000057433 -0.000029452 0.000076410 3 6 -0.000013760 -0.000003991 0.000007724 4 6 -0.000018339 0.000010683 -0.000018163 5 1 -0.000001463 -0.000001486 -0.000001643 6 1 0.000000124 0.000000980 0.000000762 7 1 -0.000003049 0.000010728 0.000014530 8 1 0.000007176 -0.000005621 0.000012037 9 6 -0.000039347 -0.000010854 -0.000004099 10 1 0.000000174 0.000007834 -0.000005875 11 6 0.000049901 -0.000011908 -0.000019901 12 1 -0.000003579 0.000006674 -0.000002810 13 1 0.000008050 0.000004551 0.000004792 14 1 -0.000001365 0.000003008 0.000000634 15 6 0.000009171 -0.000032725 -0.000008700 16 1 0.000003643 -0.000000383 0.000001179 17 6 0.000041202 0.000057844 -0.000056911 18 1 -0.000005063 0.000003646 -0.000007221 19 6 0.000006974 0.000031961 0.000008178 20 6 -0.000005202 -0.000021839 0.000003666 21 8 -0.000003037 0.000000978 -0.000004295 22 8 -0.000002257 -0.000001947 -0.000001527 23 8 -0.000009617 0.000008163 0.000009607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076410 RMS 0.000020971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072088 RMS 0.000010268 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 32 33 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 --- -0.16497 0.00130 0.00607 0.00726 0.01042 Eigenvalues --- 0.01120 0.01317 0.01427 0.02121 0.02325 Eigenvalues --- 0.02826 0.02992 0.03242 0.03502 0.03696 Eigenvalues --- 0.03883 0.04058 0.04392 0.04959 0.05237 Eigenvalues --- 0.05674 0.06133 0.06704 0.07745 0.08369 Eigenvalues --- 0.08814 0.09668 0.10146 0.10417 0.10893 Eigenvalues --- 0.11861 0.13097 0.14329 0.16655 0.17031 Eigenvalues --- 0.18344 0.20755 0.24593 0.26253 0.27942 Eigenvalues --- 0.29860 0.30465 0.31296 0.31602 0.32219 Eigenvalues --- 0.32589 0.32665 0.35470 0.35919 0.36690 Eigenvalues --- 0.37292 0.39719 0.40062 0.42111 0.43561 Eigenvalues --- 0.46976 0.50090 0.52645 0.59531 0.67906 Eigenvalues --- 0.81179 1.19045 1.20398 Eigenvectors required to have negative eigenvalues: R5 D34 D38 D1 D27 1 0.62280 0.18276 -0.17304 -0.17264 0.16291 D35 R7 D45 D44 D36 1 0.15840 -0.15688 0.15351 -0.15249 0.14567 RFO step: Lambda0=3.548186842D-09 Lambda=-1.23613291D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048386 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81659 0.00003 0.00000 0.00024 0.00024 2.81683 R2 2.87804 -0.00001 0.00000 -0.00013 -0.00013 2.87791 R3 2.12108 0.00000 0.00000 -0.00002 -0.00002 2.12106 R4 2.12806 0.00000 0.00000 0.00000 0.00000 2.12807 R5 4.08630 0.00001 0.00000 0.00048 0.00048 4.08678 R6 2.08316 0.00000 0.00000 0.00001 0.00001 2.08316 R7 2.63262 -0.00007 0.00000 -0.00033 -0.00033 2.63228 R8 2.81669 -0.00001 0.00000 0.00002 0.00002 2.81671 R9 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08317 R10 2.63250 -0.00002 0.00000 -0.00005 -0.00005 2.63245 R11 2.12114 -0.00002 0.00000 -0.00011 -0.00011 2.12103 R12 2.12801 0.00001 0.00000 0.00011 0.00011 2.12812 R13 2.06531 0.00001 0.00000 0.00002 0.00002 2.06533 R14 2.66164 0.00001 0.00000 0.00000 0.00000 2.66164 R15 2.81425 0.00000 0.00000 -0.00008 -0.00008 2.81417 R16 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06533 R17 2.81418 0.00002 0.00000 0.00009 0.00009 2.81427 R18 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R19 2.64035 0.00003 0.00000 0.00010 0.00010 2.64045 R20 2.07988 0.00000 0.00000 0.00001 0.00001 2.07990 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66253 0.00001 0.00000 0.00002 0.00002 2.66255 R23 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30654 R24 2.66250 0.00003 0.00000 0.00004 0.00004 2.66254 A1 1.98202 -0.00001 0.00000 -0.00012 -0.00012 1.98191 A2 1.92134 0.00000 0.00000 0.00004 0.00004 1.92138 A3 1.87547 0.00000 0.00000 -0.00010 -0.00010 1.87537 A4 1.91890 0.00000 0.00000 0.00009 0.00009 1.91899 A5 1.90373 0.00000 0.00000 0.00008 0.00008 1.90380 A6 1.85767 0.00000 0.00000 0.00001 0.00001 1.85768 A7 1.65512 0.00000 0.00000 0.00020 0.00020 1.65532 A8 2.02910 0.00001 0.00000 -0.00007 -0.00007 2.02903 A9 2.09306 -0.00001 0.00000 -0.00012 -0.00012 2.09294 A10 1.71115 -0.00001 0.00000 -0.00039 -0.00039 1.71076 A11 1.68854 0.00002 0.00000 0.00016 0.00016 1.68870 A12 2.09389 0.00000 0.00000 0.00019 0.00019 2.09408 A13 2.02909 0.00000 0.00000 -0.00014 -0.00014 2.02894 A14 2.09313 -0.00001 0.00000 -0.00005 -0.00005 2.09308 A15 2.09391 0.00001 0.00000 -0.00001 -0.00001 2.09390 A16 1.98198 0.00001 0.00000 0.00010 0.00010 1.98208 A17 1.90374 0.00000 0.00000 0.00010 0.00010 1.90385 A18 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A19 1.87557 -0.00001 0.00000 -0.00019 -0.00019 1.87538 A20 1.85765 0.00001 0.00000 -0.00003 -0.00003 1.85762 A21 1.54672 0.00001 0.00000 0.00012 0.00012 1.54684 A22 1.87773 0.00000 0.00000 -0.00034 -0.00034 1.87739 A23 1.74570 -0.00001 0.00000 -0.00038 -0.00038 1.74531 A24 2.20168 -0.00001 0.00000 0.00003 0.00003 2.20171 A25 2.10332 -0.00001 0.00000 0.00011 0.00011 2.10343 A26 1.86740 0.00002 0.00000 0.00015 0.00015 1.86755 A27 2.20177 0.00000 0.00000 -0.00006 -0.00006 2.20171 A28 1.86754 -0.00001 0.00000 -0.00012 -0.00012 1.86742 A29 2.10324 0.00001 0.00000 -0.00003 -0.00003 2.10321 A30 2.10713 0.00000 0.00000 0.00001 0.00001 2.10714 A31 2.06330 0.00000 0.00000 0.00000 0.00000 2.06329 A32 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10011 A33 2.06325 0.00001 0.00000 0.00001 0.00001 2.06326 A34 2.10720 -0.00001 0.00000 -0.00006 -0.00006 2.10714 A35 2.10013 0.00000 0.00000 -0.00002 -0.00002 2.10011 A36 2.35201 0.00000 0.00000 0.00004 0.00004 2.35205 A37 1.90276 -0.00001 0.00000 -0.00007 -0.00007 1.90269 A38 2.02838 0.00001 0.00000 0.00002 0.00002 2.02840 A39 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A40 1.90272 0.00000 0.00000 0.00002 0.00002 1.90273 A41 2.02840 0.00000 0.00000 -0.00003 -0.00003 2.02838 A42 1.88432 0.00000 0.00000 0.00002 0.00002 1.88434 A43 3.90325 0.00001 0.00000 0.00013 0.00013 3.90338 A44 2.15993 0.00000 0.00000 0.00007 0.00007 2.16000 D1 -1.19429 -0.00001 0.00000 0.00063 0.00063 -1.19366 D2 -2.96465 0.00000 0.00000 0.00098 0.00098 -2.96368 D3 0.56225 0.00001 0.00000 0.00092 0.00092 0.56317 D4 0.96571 -0.00001 0.00000 0.00070 0.00070 0.96641 D5 -0.80466 0.00000 0.00000 0.00105 0.00105 -0.80361 D6 2.72224 0.00001 0.00000 0.00099 0.00099 2.72323 D7 2.98189 -0.00001 0.00000 0.00068 0.00068 2.98256 D8 1.21152 0.00000 0.00000 0.00102 0.00102 1.21255 D9 -1.54476 0.00001 0.00000 0.00097 0.00097 -1.54379 D10 -0.00026 0.00000 0.00000 -0.00106 -0.00106 -0.00132 D11 -2.09140 0.00000 0.00000 -0.00096 -0.00096 -2.09235 D12 -2.16158 0.00000 0.00000 -0.00110 -0.00110 -2.16268 D13 2.03046 0.00000 0.00000 -0.00099 -0.00099 2.02947 D14 2.09076 0.00000 0.00000 -0.00121 -0.00121 2.08956 D15 -0.00037 0.00000 0.00000 -0.00110 -0.00110 -0.00148 D16 -1.12138 -0.00001 0.00000 0.00005 0.00005 -1.12133 D17 1.10715 -0.00002 0.00000 0.00005 0.00005 1.10720 D18 3.05411 0.00000 0.00000 -0.00005 -0.00005 3.05406 D19 0.92781 0.00000 0.00000 -0.00004 -0.00004 0.92777 D20 -3.12684 -0.00001 0.00000 -0.00004 -0.00004 -3.12688 D21 -1.17988 0.00000 0.00000 -0.00015 -0.00015 -1.18002 D22 3.05104 0.00000 0.00000 0.00011 0.00011 3.05114 D23 -1.00362 -0.00001 0.00000 0.00011 0.00011 -1.00351 D24 0.94335 0.00000 0.00000 0.00000 0.00000 0.94335 D25 -0.58766 0.00000 0.00000 -0.00013 -0.00013 -0.58779 D26 2.72331 0.00000 0.00000 0.00031 0.00031 2.72362 D27 1.14985 0.00000 0.00000 0.00018 0.00018 1.15003 D28 -1.82237 0.00001 0.00000 0.00062 0.00062 -1.82175 D29 2.95358 0.00000 0.00000 -0.00013 -0.00013 2.95345 D30 -0.01864 0.00000 0.00000 0.00031 0.00031 -0.01833 D31 2.96484 0.00001 0.00000 0.00118 0.00118 2.96602 D32 0.80491 0.00000 0.00000 0.00111 0.00111 0.80601 D33 -1.21127 0.00000 0.00000 0.00124 0.00124 -1.21003 D34 -0.56186 0.00000 0.00000 0.00063 0.00063 -0.56124 D35 -2.72180 0.00000 0.00000 0.00056 0.00056 -2.72124 D36 1.54521 0.00000 0.00000 0.00069 0.00069 1.54590 D37 -2.72364 0.00000 0.00000 0.00016 0.00016 -2.72348 D38 0.58758 0.00000 0.00000 0.00019 0.00019 0.58777 D39 0.01851 0.00000 0.00000 -0.00044 -0.00044 0.01807 D40 -2.95345 0.00000 0.00000 -0.00041 -0.00041 -2.95387 D41 -1.77238 -0.00001 0.00000 -0.00069 -0.00069 -1.77307 D42 1.86242 0.00000 0.00000 -0.00025 -0.00025 1.86217 D43 0.00004 0.00000 0.00000 -0.00080 -0.00080 -0.00076 D44 -2.64835 0.00000 0.00000 -0.00036 -0.00036 -2.64871 D45 2.64815 0.00000 0.00000 -0.00018 -0.00018 2.64796 D46 -0.00024 0.00001 0.00000 0.00026 0.00026 0.00002 D47 1.20238 0.00000 0.00000 0.00084 0.00084 1.20322 D48 -1.94924 0.00000 0.00000 0.00059 0.00059 -1.94865 D49 -0.44425 0.00000 0.00000 0.00091 0.00091 -0.44334 D50 2.68732 0.00000 0.00000 0.00066 0.00066 2.68797 D51 -3.12579 0.00000 0.00000 0.00036 0.00036 -3.12543 D52 0.00578 0.00000 0.00000 0.00011 0.00011 0.00588 D53 3.12609 0.00000 0.00000 -0.00071 -0.00071 3.12537 D54 -0.00536 -0.00001 0.00000 -0.00055 -0.00055 -0.00592 D55 0.44423 0.00000 0.00000 -0.00029 -0.00029 0.44394 D56 -2.68722 0.00000 0.00000 -0.00013 -0.00013 -2.68735 D57 -0.00004 0.00000 0.00000 -0.00043 -0.00043 -0.00047 D58 2.97289 0.00000 0.00000 -0.00087 -0.00087 2.97202 D59 -2.97271 0.00000 0.00000 -0.00041 -0.00041 -2.97312 D60 0.00022 0.00000 0.00000 -0.00085 -0.00085 -0.00063 D61 -0.00914 0.00000 0.00000 -0.00045 -0.00045 -0.00959 D62 3.12452 0.00000 0.00000 -0.00065 -0.00065 3.12387 D63 0.00898 0.00000 0.00000 0.00062 0.00062 0.00960 D64 -3.12458 0.00000 0.00000 0.00075 0.00075 -3.12384 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-6.003261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393640 0.940184 -0.529122 2 6 0 1.248738 1.498635 0.244978 3 6 0 1.496356 -1.195535 0.465667 4 6 0 2.531884 -0.571452 -0.406057 5 1 0 2.306140 1.230025 -1.609936 6 1 0 3.332275 1.428299 -0.143294 7 1 0 2.512460 -1.041905 -1.424921 8 1 0 3.537987 -0.814225 0.037830 9 6 0 -0.271408 0.598681 -1.002507 10 1 0 0.084653 1.212435 -1.833781 11 6 0 -0.143127 -0.799207 -0.887313 12 1 0 0.329774 -1.465233 -1.613442 13 1 0 1.446023 -2.296655 0.451229 14 1 0 0.999475 2.555170 0.053129 15 6 0 0.985860 -0.489745 1.552769 16 1 0 0.545236 -1.019922 2.410763 17 6 0 0.858135 0.897016 1.439037 18 1 0 0.315401 1.469916 2.206251 19 6 0 -1.492305 0.987922 -0.243821 20 6 0 -1.284823 -1.274175 -0.057378 21 8 0 -2.069964 2.040974 -0.026612 22 8 0 -1.665901 -2.364783 0.336497 23 8 0 -2.071433 -0.167144 0.317970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490604 0.000000 3 C 2.521114 2.714512 0.000000 4 C 1.522924 2.521026 1.490536 0.000000 5 H 1.122418 2.151966 3.293511 2.178440 0.000000 6 H 1.126124 2.120573 3.259745 2.169948 1.800918 7 H 2.178360 3.292401 2.151834 1.122402 2.288769 8 H 2.170003 3.260812 2.120542 1.126152 2.900265 9 C 2.728223 2.162633 2.915431 3.095708 2.722374 10 H 2.666023 2.399635 3.616447 3.348072 2.232806 11 C 3.096607 2.915382 2.162299 2.727483 3.261729 12 H 3.349825 3.617006 2.399238 2.665692 3.342222 13 H 3.512291 3.806007 1.102364 2.211415 4.174406 14 H 2.211536 1.102363 3.805899 3.512107 2.495830 15 C 2.891507 2.394385 1.393032 2.496771 3.834508 16 H 3.987673 3.395389 2.172296 3.475970 4.932449 17 C 2.496655 1.392944 2.394482 2.891747 3.391732 18 H 3.475911 2.172219 3.395427 3.987999 4.310902 19 C 3.896697 2.830736 3.768680 4.318803 4.043892 20 C 4.319377 3.768133 2.831028 3.896491 4.645047 21 O 4.624718 3.373673 4.841071 5.305256 4.723858 22 O 5.305843 4.840402 3.373973 4.624805 5.699855 23 O 4.677672 3.715330 3.715982 4.677414 4.983176 6 7 8 9 10 6 H 0.000000 7 H 2.901133 0.000000 8 H 2.259211 1.800884 0.000000 9 C 3.796452 3.258816 4.194055 0.000000 10 H 3.667615 3.338183 4.419932 1.092927 0.000000 11 C 4.194493 2.720307 3.795619 1.408480 2.234813 12 H 4.421411 2.231338 3.666490 2.234816 2.697877 13 H 4.217426 2.496321 2.597078 3.666863 4.403216 14 H 2.598149 4.172853 4.218661 2.560735 2.490034 15 C 3.472922 3.391464 2.985579 3.048742 3.895936 16 H 4.503840 4.310791 3.824877 3.864866 4.817853 17 C 2.984527 3.833857 3.474670 2.706660 3.377737 18 H 3.824084 4.931706 4.506042 3.376318 4.054800 19 C 4.845679 4.642557 5.350785 1.489194 2.250594 20 C 5.350546 4.042707 4.845629 2.329778 3.348776 21 O 5.438122 5.697194 6.293284 2.503474 2.931673 22 O 6.292808 4.723484 5.438188 3.538313 4.535530 23 O 5.653164 4.981460 5.653564 2.360134 3.343946 11 12 13 14 15 11 C 0.000000 12 H 1.092927 0.000000 13 H 2.561141 2.490008 0.000000 14 H 3.666309 4.403362 4.888567 0.000000 15 C 2.706359 3.377413 2.165656 3.394203 0.000000 16 H 3.376369 4.054498 2.506240 4.306513 1.100631 17 C 3.048213 3.895769 3.394246 2.165685 1.397267 18 H 3.863847 4.817195 4.306445 2.506325 2.171826 19 C 2.329848 3.348701 4.461536 2.958617 3.398902 20 C 1.489246 2.250502 2.960011 4.460282 2.892042 21 O 3.538380 4.535444 5.604062 3.113231 4.270485 22 O 2.503513 2.931581 3.114783 5.602719 3.467985 23 O 2.360206 3.343827 4.114009 4.112373 3.312980 16 17 18 19 20 16 H 0.000000 17 C 2.171821 0.000000 18 H 2.508773 1.100633 0.000000 19 C 3.902541 2.892204 3.082690 0.000000 20 C 3.083096 3.397882 3.900612 2.279230 0.000000 21 O 4.706289 3.468506 3.316889 1.220569 3.406994 22 O 3.316679 4.269155 4.703877 3.406983 1.220567 23 O 3.457451 3.312340 3.455800 1.408962 1.408956 21 22 23 21 O 0.000000 22 O 4.439122 0.000000 23 O 2.234843 2.234819 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 2.401841 0.762074 -0.515076 2 6 0 1.303066 1.357193 0.297591 3 6 0 1.303763 -1.357318 0.296355 4 6 0 2.401554 -0.760850 -0.516528 5 1 0 2.353533 1.146062 -1.568662 6 1 0 3.376140 1.129596 -0.086329 7 1 0 2.351654 -1.142706 -1.570797 8 1 0 3.376356 -1.129612 -0.089919 9 6 0 -0.277433 0.704268 -1.026302 10 1 0 0.142309 1.348986 -1.802604 11 6 0 -0.277276 -0.704213 -1.026258 12 1 0 0.142013 -1.348891 -1.802838 13 1 0 1.154366 -2.444412 0.190931 14 1 0 1.152500 2.444155 0.192486 15 6 0 0.846400 -0.699266 1.435796 16 1 0 0.349682 -1.255527 2.245262 17 6 0 0.845775 0.698000 1.436293 18 1 0 0.348052 1.253246 2.245841 19 6 0 -1.466987 1.139620 -0.243275 20 6 0 -1.466839 -1.139611 -0.243172 21 8 0 -1.949688 2.219555 0.057602 22 8 0 -1.949437 -2.219567 0.057788 23 8 0 -2.154599 -0.000023 0.218871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577858 0.8581218 0.6509740 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 468.6242312828 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000005 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047178018E-01 A.U. after 11 cycles NFock= 10 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 -0.000046470 0.000032807 0.000034780 2 6 0.000080670 0.000043434 -0.000103066 3 6 0.000041675 0.000014950 0.000023644 4 6 0.000040096 -0.000025099 0.000016158 5 1 -0.000011774 -0.000006334 0.000000224 6 1 -0.000001511 -0.000000598 -0.000001509 7 1 -0.000000814 -0.000009362 -0.000019357 8 1 -0.000012120 0.000015884 -0.000006596 9 6 0.000030364 -0.000032659 -0.000002414 10 1 0.000003866 0.000001616 0.000011732 11 6 -0.000056914 0.000014691 -0.000025151 12 1 0.000009331 -0.000002706 0.000000897 13 1 -0.000019396 -0.000001303 -0.000010291 14 1 0.000003610 0.000003220 0.000009422 15 6 -0.000013404 -0.000014584 0.000002717 16 1 -0.000003450 0.000000563 0.000000221 17 6 -0.000038843 -0.000022694 0.000047763 18 1 0.000008670 -0.000001442 0.000012206 19 6 -0.000003908 -0.000000870 -0.000001037 20 6 -0.000004629 -0.000007459 0.000004396 21 8 0.000003858 0.000000965 0.000006255 22 8 0.000004973 -0.000001701 0.000005170 23 8 -0.000013880 -0.000001319 -0.000006163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103066 RMS 0.000024641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073178 RMS 0.000012954 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 22 23 24 32 33 34 35 36 37 38 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 --- -0.16412 -0.00109 0.00602 0.00812 0.01096 Eigenvalues --- 0.01171 0.01341 0.01432 0.02136 0.02311 Eigenvalues --- 0.02789 0.02982 0.03250 0.03522 0.03682 Eigenvalues --- 0.03885 0.04050 0.04383 0.04953 0.05266 Eigenvalues --- 0.05681 0.06160 0.06688 0.07742 0.08373 Eigenvalues --- 0.08816 0.09667 0.10133 0.10441 0.10893 Eigenvalues --- 0.11856 0.13100 0.14317 0.16666 0.17042 Eigenvalues --- 0.18379 0.20773 0.24464 0.26262 0.27951 Eigenvalues --- 0.29876 0.30476 0.31298 0.31602 0.32220 Eigenvalues --- 0.32591 0.32679 0.35477 0.35900 0.36695 Eigenvalues --- 0.37323 0.39726 0.40056 0.42113 0.43602 Eigenvalues --- 0.46968 0.50127 0.52903 0.59737 0.67908 Eigenvalues --- 0.81294 1.19045 1.20397 Eigenvectors required to have negative eigenvalues: R5 D34 D38 D35 D1 1 0.62019 0.19241 -0.17623 0.16927 -0.16416 D27 R7 D44 D36 D45 1 0.16362 -0.16112 -0.15867 0.15702 0.14909 RFO step: Lambda0=1.457351044D-08 Lambda=-1.09268556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08970206 RMS(Int)= 0.00359063 Iteration 2 RMS(Cart)= 0.00529677 RMS(Int)= 0.00068537 Iteration 3 RMS(Cart)= 0.00001394 RMS(Int)= 0.00068532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81683 -0.00005 0.00000 0.01588 0.01530 2.83213 R2 2.87791 0.00001 0.00000 -0.00830 -0.00898 2.86893 R3 2.12106 0.00000 0.00000 0.00032 0.00032 2.12138 R4 2.12807 0.00000 0.00000 0.00007 0.00007 2.12813 R5 4.08678 0.00003 0.00000 0.00233 0.00233 4.08912 R6 2.08316 0.00000 0.00000 0.00006 0.00006 2.08322 R7 2.63228 0.00007 0.00000 -0.02284 -0.02282 2.60946 R8 2.81671 0.00001 0.00000 -0.00169 -0.00167 2.81503 R9 2.08317 0.00000 0.00000 -0.00119 -0.00119 2.08197 R10 2.63245 0.00001 0.00000 -0.00347 -0.00283 2.62961 R11 2.12103 0.00002 0.00000 -0.00611 -0.00611 2.11492 R12 2.12812 -0.00002 0.00000 0.01034 0.01034 2.13846 R13 2.06533 -0.00001 0.00000 0.00043 0.00043 2.06576 R14 2.66164 -0.00001 0.00000 -0.00021 -0.00030 2.66134 R15 2.81417 0.00001 0.00000 0.00056 0.00041 2.81458 R16 2.06533 0.00001 0.00000 -0.00225 -0.00225 2.06308 R17 2.81427 0.00001 0.00000 -0.00693 -0.00683 2.80743 R18 2.07989 0.00000 0.00000 -0.00010 -0.00010 2.07980 R19 2.64045 0.00001 0.00000 0.00193 0.00262 2.64307 R20 2.07990 0.00000 0.00000 0.00047 0.00047 2.08036 R21 2.30654 0.00000 0.00000 -0.00008 -0.00008 2.30646 R22 2.66255 0.00001 0.00000 -0.00362 -0.00363 2.65892 R23 2.30654 0.00000 0.00000 0.00060 0.00060 2.30713 R24 2.66254 0.00000 0.00000 -0.00217 -0.00202 2.66052 A1 1.98191 0.00002 0.00000 -0.00415 -0.00830 1.97360 A2 1.92138 -0.00001 0.00000 -0.00003 0.00114 1.92252 A3 1.87537 0.00000 0.00000 0.00365 0.00489 1.88026 A4 1.91899 0.00000 0.00000 0.00695 0.00818 1.92717 A5 1.90380 -0.00001 0.00000 0.00634 0.00767 1.91147 A6 1.85768 0.00001 0.00000 -0.01349 -0.01403 1.84365 A7 1.65532 0.00002 0.00000 -0.01653 -0.01672 1.63860 A8 2.02903 0.00000 0.00000 -0.02402 -0.02339 2.00565 A9 2.09294 0.00000 0.00000 0.02588 0.02450 2.11744 A10 1.71076 -0.00001 0.00000 -0.00085 -0.00123 1.70953 A11 1.68870 0.00000 0.00000 0.00096 0.00143 1.69014 A12 2.09408 0.00000 0.00000 0.00443 0.00501 2.09910 A13 2.02894 0.00000 0.00000 0.00521 0.00613 2.03508 A14 2.09308 0.00001 0.00000 -0.01562 -0.01704 2.07604 A15 2.09390 -0.00001 0.00000 0.01142 0.01196 2.10586 A16 1.98208 -0.00001 0.00000 0.00518 0.00215 1.98423 A17 1.90385 0.00000 0.00000 0.00390 0.00473 1.90857 A18 1.92130 0.00001 0.00000 0.00826 0.00967 1.93097 A19 1.87538 0.00001 0.00000 -0.02304 -0.02235 1.85303 A20 1.85762 0.00000 0.00000 -0.00506 -0.00556 1.85206 A21 1.54684 -0.00003 0.00000 0.02501 0.02477 1.57162 A22 1.87739 0.00005 0.00000 -0.04074 -0.04059 1.83680 A23 1.74531 -0.00001 0.00000 0.04146 0.04149 1.78680 A24 2.20171 0.00001 0.00000 -0.00566 -0.00549 2.19622 A25 2.10343 0.00000 0.00000 -0.00281 -0.00368 2.09975 A26 1.86755 -0.00001 0.00000 -0.00370 -0.00339 1.86416 A27 2.20171 0.00000 0.00000 0.00995 0.00966 2.21138 A28 1.86742 0.00001 0.00000 0.00258 0.00203 1.86944 A29 2.10321 0.00000 0.00000 0.00945 0.00912 2.11232 A30 2.10714 0.00000 0.00000 0.00087 0.00106 2.10820 A31 2.06329 0.00000 0.00000 -0.00194 -0.00248 2.06082 A32 2.10011 0.00000 0.00000 -0.00113 -0.00080 2.09931 A33 2.06326 -0.00001 0.00000 0.00637 0.00526 2.06852 A34 2.10714 0.00001 0.00000 -0.00761 -0.00706 2.10008 A35 2.10011 0.00000 0.00000 0.00101 0.00164 2.10175 A36 2.35205 0.00000 0.00000 -0.00110 -0.00100 2.35105 A37 1.90269 0.00001 0.00000 0.00124 0.00088 1.90358 A38 2.02840 -0.00001 0.00000 0.00002 0.00012 2.02852 A39 2.35204 0.00000 0.00000 0.00179 0.00175 2.35379 A40 1.90273 0.00000 0.00000 0.00018 0.00025 1.90298 A41 2.02838 0.00000 0.00000 -0.00202 -0.00206 2.02631 A42 1.88434 -0.00001 0.00000 -0.00025 -0.00029 1.88405 A43 3.90338 -0.00001 0.00000 0.01344 0.01182 3.91520 A44 2.16000 0.00000 0.00000 0.02233 0.02210 2.18210 D1 -1.19366 -0.00001 0.00000 -0.13303 -0.13262 -1.32628 D2 -2.96368 -0.00001 0.00000 -0.11899 -0.11883 -3.08251 D3 0.56317 -0.00001 0.00000 -0.13681 -0.13664 0.42653 D4 0.96641 -0.00001 0.00000 -0.12695 -0.12710 0.83931 D5 -0.80361 -0.00001 0.00000 -0.11291 -0.11331 -0.91692 D6 2.72323 0.00000 0.00000 -0.13073 -0.13111 2.59212 D7 2.98256 -0.00001 0.00000 -0.14094 -0.14043 2.84213 D8 1.21255 -0.00001 0.00000 -0.12690 -0.12664 1.08590 D9 -1.54379 0.00000 0.00000 -0.14472 -0.14445 -1.68824 D10 -0.00132 0.00000 0.00000 0.16065 0.16020 0.15888 D11 -2.09235 0.00000 0.00000 0.18379 0.18385 -1.90851 D12 -2.16268 0.00000 0.00000 0.15837 0.15852 -2.00416 D13 2.02947 0.00000 0.00000 0.18151 0.18216 2.21163 D14 2.08956 0.00000 0.00000 0.16703 0.16635 2.25590 D15 -0.00148 0.00000 0.00000 0.19017 0.18999 0.18852 D16 -1.12133 0.00000 0.00000 -0.05825 -0.05855 -1.17988 D17 1.10720 0.00001 0.00000 -0.06350 -0.06399 1.04321 D18 3.05406 0.00000 0.00000 -0.06336 -0.06468 2.98938 D19 0.92777 0.00000 0.00000 -0.08634 -0.08590 0.84187 D20 -3.12688 0.00001 0.00000 -0.09158 -0.09135 3.06495 D21 -1.18002 0.00000 0.00000 -0.09145 -0.09203 -1.27205 D22 3.05114 0.00000 0.00000 -0.08172 -0.08065 2.97050 D23 -1.00351 0.00001 0.00000 -0.08697 -0.08609 -1.08961 D24 0.94335 0.00000 0.00000 -0.08683 -0.08678 0.85657 D25 -0.58779 0.00000 0.00000 0.04388 0.04477 -0.54302 D26 2.72362 -0.00001 0.00000 0.04527 0.04567 2.76928 D27 1.15003 0.00002 0.00000 0.03067 0.03119 1.18122 D28 -1.82175 0.00001 0.00000 0.03206 0.03209 -1.78966 D29 2.95345 0.00001 0.00000 0.03140 0.03193 2.98538 D30 -0.01833 0.00000 0.00000 0.03279 0.03283 0.01449 D31 2.96602 -0.00001 0.00000 -0.11387 -0.11411 2.85191 D32 0.80601 -0.00001 0.00000 -0.13620 -0.13621 0.66981 D33 -1.21003 -0.00002 0.00000 -0.12172 -0.12222 -1.33225 D34 -0.56124 0.00000 0.00000 -0.10835 -0.10838 -0.66962 D35 -2.72124 0.00000 0.00000 -0.13068 -0.13048 -2.85172 D36 1.54590 0.00000 0.00000 -0.11620 -0.11649 1.42941 D37 -2.72348 0.00000 0.00000 0.00034 -0.00014 -2.72361 D38 0.58777 -0.00001 0.00000 0.01510 0.01408 0.60185 D39 0.01807 0.00001 0.00000 0.00439 0.00418 0.02225 D40 -2.95387 0.00000 0.00000 0.01915 0.01840 -2.93547 D41 -1.77307 0.00000 0.00000 0.10737 0.10740 -1.66567 D42 1.86217 -0.00001 0.00000 0.05976 0.05978 1.92196 D43 -0.00076 0.00001 0.00000 0.10484 0.10501 0.10424 D44 -2.64871 0.00000 0.00000 0.05723 0.05739 -2.59132 D45 2.64796 0.00000 0.00000 0.07904 0.07897 2.72694 D46 0.00002 -0.00001 0.00000 0.03143 0.03136 0.03138 D47 1.20322 -0.00003 0.00000 -0.01965 -0.01973 1.18350 D48 -1.94865 -0.00004 0.00000 0.00004 0.00002 -1.94863 D49 -0.44334 0.00000 0.00000 -0.07366 -0.07355 -0.51689 D50 2.68797 0.00000 0.00000 -0.05397 -0.05381 2.63417 D51 -3.12543 0.00001 0.00000 -0.04866 -0.04863 3.10912 D52 0.00588 0.00001 0.00000 -0.02897 -0.02889 -0.02301 D53 3.12537 0.00001 0.00000 -0.03088 -0.03089 3.09449 D54 -0.00592 0.00001 0.00000 -0.02418 -0.02415 -0.03007 D55 0.44394 0.00000 0.00000 -0.07557 -0.07558 0.36836 D56 -2.68735 0.00000 0.00000 -0.06888 -0.06885 -2.75620 D57 -0.00047 0.00001 0.00000 0.01449 0.01447 0.01399 D58 2.97202 0.00002 0.00000 0.01224 0.01269 2.98471 D59 -2.97312 0.00000 0.00000 0.02899 0.02842 -2.94470 D60 -0.00063 0.00001 0.00000 0.02673 0.02664 0.02601 D61 -0.00959 0.00000 0.00000 0.01371 0.01373 0.00414 D62 3.12387 -0.00001 0.00000 0.02929 0.02937 -3.12995 D63 0.00960 0.00000 0.00000 0.00593 0.00590 0.01550 D64 -3.12384 0.00000 0.00000 0.01121 0.01119 -3.11265 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.371339 0.001800 NO RMS Displacement 0.089596 0.001200 NO Predicted change in Energy=-3.095308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.370115 0.887852 -0.588472 2 6 0 1.276652 1.488813 0.241761 3 6 0 1.480676 -1.204661 0.493825 4 6 0 2.551315 -0.600021 -0.347127 5 1 0 2.183660 1.088167 -1.677192 6 1 0 3.326164 1.428561 -0.339798 7 1 0 2.644945 -1.146318 -1.319409 8 1 0 3.522936 -0.774604 0.206084 9 6 0 -0.306299 0.665494 -0.982465 10 1 0 -0.006746 1.315656 -1.808626 11 6 0 -0.129778 -0.730588 -0.926191 12 1 0 0.406548 -1.350063 -1.647642 13 1 0 1.396649 -2.302950 0.471066 14 1 0 1.079684 2.556048 0.048159 15 6 0 0.974490 -0.476392 1.566095 16 1 0 0.500466 -0.985279 2.419097 17 6 0 0.880218 0.912663 1.432428 18 1 0 0.352727 1.511154 2.191046 19 6 0 -1.523520 0.978275 -0.183163 20 6 0 -1.257980 -1.282191 -0.132471 21 8 0 -2.108789 2.004354 0.123925 22 8 0 -1.618487 -2.403881 0.187529 23 8 0 -2.070568 -0.220813 0.309478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498700 0.000000 3 C 2.518151 2.712926 0.000000 4 C 1.518172 2.516899 1.489651 0.000000 5 H 1.122588 2.159992 3.234898 2.180418 0.000000 6 H 1.126159 2.131276 3.321839 2.171541 1.791593 7 H 2.178909 3.354608 2.155632 1.119170 2.309483 8 H 2.173494 3.189063 2.106792 1.131622 2.968216 9 C 2.714382 2.163867 2.978287 3.189223 2.619389 10 H 2.705782 2.425114 3.723668 3.514182 2.206106 11 C 2.997144 2.875396 2.198807 2.746020 3.037082 12 H 3.160016 3.519395 2.400162 2.618001 3.017278 13 H 3.500211 3.800586 1.101734 2.214196 4.090730 14 H 2.203041 1.102392 3.808195 3.504671 2.519975 15 C 2.907076 2.388973 1.391532 2.482353 3.798532 16 H 4.006205 3.385911 2.171545 3.465025 4.889980 17 C 2.510866 1.380868 2.392611 2.871862 3.376315 18 H 3.490571 2.157278 3.395361 3.966506 4.300524 19 C 3.915718 2.877877 3.774747 4.372892 3.998423 20 C 4.252070 3.773974 2.810426 3.875844 4.455295 21 O 4.670618 3.426497 4.828961 5.359219 4.744317 22 O 5.229401 4.851581 3.337178 4.574606 5.488889 23 O 4.664239 3.759161 3.689617 4.683667 4.874295 6 7 8 9 10 6 H 0.000000 7 H 2.837904 0.000000 8 H 2.278298 1.798936 0.000000 9 C 3.766973 3.479373 4.260232 0.000000 10 H 3.643966 3.651316 4.570219 1.093153 0.000000 11 C 4.116955 2.833115 3.824436 1.408323 2.231803 12 H 4.237377 2.271491 3.671421 2.238991 2.702366 13 H 4.278400 2.470191 2.631949 3.718124 4.501202 14 H 2.543307 4.245915 4.133723 2.560728 2.483254 15 C 3.576541 3.400787 2.903987 3.072374 3.944996 16 H 4.628466 4.312905 3.751951 3.866076 4.839959 17 C 3.064243 3.863453 3.366712 2.701967 3.384307 18 H 3.905550 4.963841 4.383490 3.349721 4.020549 19 C 4.873061 4.814670 5.356381 1.489410 2.248680 20 C 5.329685 4.081680 4.819692 2.328447 3.335250 21 O 5.485006 5.882851 6.280580 2.503121 2.937285 22 O 6.278157 4.693525 5.393433 3.537200 4.518551 23 O 5.680380 5.074042 5.621803 2.359513 3.332636 11 12 13 14 15 11 C 0.000000 12 H 1.091735 0.000000 13 H 2.598967 2.525316 0.000000 14 H 3.635125 4.311213 4.887656 0.000000 15 C 2.737793 3.378456 2.171088 3.392770 0.000000 16 H 3.413653 4.084146 2.516789 4.300912 1.100581 17 C 3.046876 3.851120 3.395745 2.157939 1.398652 18 H 3.869804 4.788004 4.312249 2.492436 2.174279 19 C 2.326977 3.360210 4.440928 3.052794 3.378759 20 C 1.485631 2.251889 2.907449 4.497709 2.918623 21 O 3.535412 4.551646 5.564303 3.236737 4.211955 22 O 2.501307 2.929019 3.030120 5.648048 3.512717 23 O 2.356569 3.352854 4.047592 4.207533 3.304056 16 17 18 19 20 16 H 0.000000 17 C 2.172536 0.000000 18 H 2.511177 1.100881 0.000000 19 C 3.837163 2.896963 3.072642 0.000000 20 C 3.113003 3.440667 3.974404 2.276574 0.000000 21 O 4.584095 3.440659 3.251968 1.220525 3.404555 22 O 3.388552 4.335062 4.819466 3.403734 1.220882 23 O 3.412494 3.354538 3.523119 1.407042 1.407886 21 22 23 21 O 0.000000 22 O 4.435873 0.000000 23 O 2.233217 2.232719 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 2.361664 0.730321 -0.621467 2 6 0 1.310648 1.384829 0.222980 3 6 0 1.308722 -1.323178 0.386271 4 6 0 2.428148 -0.774118 -0.428884 5 1 0 2.198899 0.979799 -1.703812 6 1 0 3.353976 1.188598 -0.350296 7 1 0 2.487392 -1.293742 -1.418339 8 1 0 3.379701 -1.039864 0.122927 9 6 0 -0.320927 0.724407 -1.035641 10 1 0 0.032969 1.376763 -1.838246 11 6 0 -0.250810 -0.682129 -1.024994 12 1 0 0.242477 -1.316448 -1.764043 13 1 0 1.142124 -2.410606 0.326573 14 1 0 1.196309 2.469694 0.064040 15 6 0 0.851125 -0.594229 1.479707 16 1 0 0.333739 -1.093456 2.312990 17 6 0 0.863060 0.801612 1.391876 18 1 0 0.376723 1.413130 2.167416 19 6 0 -1.516889 1.102107 -0.232299 20 6 0 -1.423277 -1.172422 -0.255559 21 8 0 -2.025205 2.158946 0.105913 22 8 0 -1.869849 -2.273471 0.025186 23 8 0 -2.156583 -0.067608 0.217507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565535 0.8557161 0.6511645 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 468.4939433580 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.012695 -0.001424 -0.010402 Ang= 1.89 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) = -0.506492205141E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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 -0.002783024 0.003371151 0.003665720 2 6 0.009214700 0.006466793 -0.010346973 3 6 0.001763817 0.002798013 0.004884640 4 6 0.003547109 -0.002896298 0.002314473 5 1 -0.000752987 -0.000522086 0.000090114 6 1 -0.000215535 -0.000736314 0.001038375 7 1 -0.000766296 -0.000135124 -0.001791784 8 1 -0.001285799 0.001149566 -0.001782763 9 6 -0.001035282 -0.009056954 -0.003024670 10 1 0.001894595 0.001195692 0.001839002 11 6 -0.003436689 0.003715701 -0.003194630 12 1 -0.000177659 0.000232113 -0.000539009 13 1 -0.000504723 0.000308564 0.000101533 14 1 -0.000999693 0.000427445 0.000192917 15 6 -0.001537630 -0.006889174 -0.003051529 16 1 0.000110323 0.000102333 0.000181126 17 6 -0.001357792 0.000691786 0.005837531 18 1 -0.000148585 -0.000456690 0.000880023 19 6 0.000339758 0.002403571 0.001898356 20 6 0.000000596 -0.002315737 0.000699678 21 8 -0.000502877 -0.000050400 -0.000859123 22 8 0.000301902 -0.000178848 0.000137924 23 8 -0.001668229 0.000374898 0.000829070 ------------------------------------------------------------------- Cartesian Forces: Max 0.010346973 RMS 0.002936693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008192485 RMS 0.001558000 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 33 34 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 --- -0.16618 0.00134 0.00609 0.00810 0.01098 Eigenvalues --- 0.01205 0.01352 0.01434 0.02157 0.02306 Eigenvalues --- 0.02798 0.03010 0.03259 0.03575 0.03678 Eigenvalues --- 0.03881 0.04178 0.04400 0.04960 0.05268 Eigenvalues --- 0.05674 0.06134 0.06693 0.07776 0.08321 Eigenvalues --- 0.08820 0.09660 0.10120 0.10459 0.10827 Eigenvalues --- 0.11840 0.13106 0.14268 0.16667 0.16984 Eigenvalues --- 0.18221 0.20725 0.24379 0.26291 0.27956 Eigenvalues --- 0.29836 0.30475 0.31301 0.31600 0.32211 Eigenvalues --- 0.32585 0.32680 0.35490 0.35942 0.36713 Eigenvalues --- 0.37314 0.39638 0.40039 0.42088 0.43621 Eigenvalues --- 0.46963 0.50021 0.53262 0.59690 0.67906 Eigenvalues --- 0.81317 1.19043 1.20393 Eigenvectors required to have negative eigenvalues: R5 D34 D1 D38 D27 1 -0.62064 -0.18168 0.17390 0.17127 -0.16566 R7 D45 D35 D44 D36 1 0.16351 -0.15798 -0.15756 0.15510 -0.14664 RFO step: Lambda0=3.406916745D-04 Lambda=-1.61991573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04206158 RMS(Int)= 0.00081435 Iteration 2 RMS(Cart)= 0.00119097 RMS(Int)= 0.00015651 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00015651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83213 -0.00485 0.00000 -0.01592 -0.01608 2.81606 R2 2.86893 0.00172 0.00000 0.00960 0.00951 2.87844 R3 2.12138 -0.00006 0.00000 0.00066 0.00066 2.12204 R4 2.12813 -0.00031 0.00000 -0.00088 -0.00088 2.12725 R5 4.08912 0.00579 0.00000 -0.00180 -0.00180 4.08732 R6 2.08322 0.00056 0.00000 -0.00017 -0.00017 2.08305 R7 2.60946 0.00819 0.00000 0.02650 0.02641 2.63587 R8 2.81503 0.00088 0.00000 0.00129 0.00137 2.81640 R9 2.08197 -0.00027 0.00000 0.00064 0.00064 2.08261 R10 2.62961 -0.00347 0.00000 0.00113 0.00131 2.63092 R11 2.11492 0.00156 0.00000 0.00550 0.00550 2.12043 R12 2.13846 -0.00215 0.00000 -0.01210 -0.01210 2.12636 R13 2.06576 -0.00016 0.00000 -0.00022 -0.00022 2.06554 R14 2.66134 -0.00325 0.00000 -0.00161 -0.00163 2.65972 R15 2.81458 0.00203 0.00000 0.00195 0.00190 2.81648 R16 2.06308 0.00014 0.00000 0.00192 0.00192 2.06500 R17 2.80743 0.00143 0.00000 0.00488 0.00492 2.81235 R18 2.07980 0.00005 0.00000 0.00003 0.00003 2.07983 R19 2.64307 0.00405 0.00000 -0.00197 -0.00187 2.64120 R20 2.08036 0.00043 0.00000 -0.00046 -0.00046 2.07990 R21 2.30646 -0.00002 0.00000 -0.00010 -0.00010 2.30636 R22 2.65892 0.00125 0.00000 0.00327 0.00326 2.66218 R23 2.30713 0.00011 0.00000 -0.00053 -0.00053 2.30661 R24 2.66052 0.00145 0.00000 0.00247 0.00251 2.66302 A1 1.97360 0.00190 0.00000 0.01003 0.00923 1.98284 A2 1.92252 -0.00133 0.00000 -0.00443 -0.00422 1.91830 A3 1.88026 0.00002 0.00000 0.00030 0.00060 1.88085 A4 1.92717 -0.00013 0.00000 -0.01128 -0.01103 1.91614 A5 1.91147 -0.00143 0.00000 -0.00646 -0.00622 1.90525 A6 1.84365 0.00090 0.00000 0.01226 0.01214 1.85579 A7 1.63860 0.00233 0.00000 0.01040 0.01018 1.64878 A8 2.00565 0.00088 0.00000 0.02090 0.02096 2.02660 A9 2.11744 -0.00159 0.00000 -0.01601 -0.01626 2.10118 A10 1.70953 -0.00165 0.00000 0.00884 0.00863 1.71816 A11 1.69014 -0.00036 0.00000 -0.01239 -0.01230 1.67784 A12 2.09910 0.00059 0.00000 -0.00701 -0.00683 2.09227 A13 2.03508 -0.00012 0.00000 -0.00385 -0.00369 2.03138 A14 2.07604 0.00154 0.00000 0.00840 0.00818 2.08422 A15 2.10586 -0.00112 0.00000 -0.00780 -0.00777 2.09809 A16 1.98423 -0.00034 0.00000 -0.00452 -0.00501 1.97922 A17 1.90857 -0.00050 0.00000 -0.00594 -0.00573 1.90284 A18 1.93097 0.00013 0.00000 -0.00813 -0.00791 1.92306 A19 1.85303 0.00056 0.00000 0.02248 0.02254 1.87557 A20 1.85206 0.00059 0.00000 0.00790 0.00782 1.85988 A21 1.57162 -0.00270 0.00000 -0.02856 -0.02866 1.54296 A22 1.83680 0.00531 0.00000 0.03261 0.03267 1.86947 A23 1.78680 -0.00215 0.00000 -0.01626 -0.01636 1.77044 A24 2.19622 -0.00008 0.00000 0.00506 0.00527 2.20149 A25 2.09975 0.00030 0.00000 0.00036 -0.00005 2.09970 A26 1.86416 -0.00039 0.00000 0.00159 0.00168 1.86583 A27 2.21138 -0.00104 0.00000 -0.00882 -0.00896 2.20242 A28 1.86944 0.00159 0.00000 0.00040 0.00020 1.86965 A29 2.11232 -0.00021 0.00000 -0.00529 -0.00551 2.10681 A30 2.10820 0.00046 0.00000 0.00058 0.00057 2.10877 A31 2.06082 -0.00036 0.00000 0.00066 0.00061 2.06142 A32 2.09931 0.00010 0.00000 0.00090 0.00092 2.10022 A33 2.06852 -0.00064 0.00000 -0.00359 -0.00388 2.06464 A34 2.10008 0.00109 0.00000 0.00610 0.00623 2.10630 A35 2.10175 -0.00042 0.00000 -0.00349 -0.00333 2.09842 A36 2.35105 -0.00025 0.00000 0.00027 0.00027 2.35132 A37 1.90358 0.00033 0.00000 -0.00052 -0.00065 1.90293 A38 2.02852 -0.00007 0.00000 0.00038 0.00038 2.02890 A39 2.35379 0.00007 0.00000 -0.00133 -0.00134 2.35244 A40 1.90298 -0.00069 0.00000 -0.00089 -0.00085 1.90213 A41 2.02631 0.00061 0.00000 0.00226 0.00224 2.02855 A42 1.88405 -0.00081 0.00000 0.00005 0.00004 1.88409 A43 3.91520 -0.00021 0.00000 -0.01266 -0.01292 3.90228 A44 2.18210 -0.00062 0.00000 -0.02278 -0.02290 2.15920 D1 -1.32628 -0.00109 0.00000 0.07472 0.07488 -1.25140 D2 -3.08251 -0.00052 0.00000 0.05656 0.05658 -3.02593 D3 0.42653 -0.00034 0.00000 0.06371 0.06376 0.49029 D4 0.83931 -0.00089 0.00000 0.06391 0.06393 0.90324 D5 -0.91692 -0.00032 0.00000 0.04575 0.04563 -0.87129 D6 2.59212 -0.00013 0.00000 0.05290 0.05280 2.64492 D7 2.84213 -0.00050 0.00000 0.07631 0.07645 2.91858 D8 1.08590 0.00006 0.00000 0.05815 0.05815 1.14405 D9 -1.68824 0.00025 0.00000 0.06530 0.06532 -1.62292 D10 0.15888 -0.00085 0.00000 -0.06558 -0.06575 0.09313 D11 -1.90851 -0.00099 0.00000 -0.08702 -0.08708 -1.99559 D12 -2.00416 -0.00040 0.00000 -0.05853 -0.05852 -2.06268 D13 2.21163 -0.00054 0.00000 -0.07998 -0.07986 2.13177 D14 2.25590 -0.00058 0.00000 -0.06312 -0.06329 2.19261 D15 0.18852 -0.00072 0.00000 -0.08456 -0.08463 0.10389 D16 -1.17988 -0.00096 0.00000 0.01574 0.01579 -1.16409 D17 1.04321 -0.00086 0.00000 0.01810 0.01791 1.06112 D18 2.98938 -0.00028 0.00000 0.02486 0.02445 3.01384 D19 0.84187 0.00014 0.00000 0.04027 0.04054 0.88241 D20 3.06495 0.00024 0.00000 0.04263 0.04266 3.10762 D21 -1.27205 0.00082 0.00000 0.04940 0.04921 -1.22285 D22 2.97050 0.00029 0.00000 0.03207 0.03245 3.00295 D23 -1.08961 0.00039 0.00000 0.03444 0.03457 -1.05503 D24 0.85657 0.00097 0.00000 0.04120 0.04111 0.89769 D25 -0.54302 -0.00012 0.00000 -0.03157 -0.03134 -0.57437 D26 2.76928 -0.00030 0.00000 -0.02475 -0.02462 2.74466 D27 1.18122 0.00208 0.00000 -0.03050 -0.03033 1.15089 D28 -1.78966 0.00190 0.00000 -0.02368 -0.02361 -1.81327 D29 2.98538 0.00006 0.00000 -0.02962 -0.02951 2.95586 D30 0.01449 -0.00012 0.00000 -0.02280 -0.02279 -0.00830 D31 2.85191 -0.00031 0.00000 0.04817 0.04804 2.89995 D32 0.66981 0.00032 0.00000 0.07095 0.07094 0.74074 D33 -1.33225 -0.00075 0.00000 0.05334 0.05323 -1.27902 D34 -0.66962 0.00024 0.00000 0.03746 0.03730 -0.63231 D35 -2.85172 0.00087 0.00000 0.06024 0.06020 -2.79152 D36 1.42941 -0.00020 0.00000 0.04263 0.04250 1.47191 D37 -2.72361 -0.00016 0.00000 0.01049 0.01041 -2.71320 D38 0.60185 -0.00137 0.00000 -0.00272 -0.00298 0.59887 D39 0.02225 0.00067 0.00000 0.00041 0.00036 0.02261 D40 -2.93547 -0.00054 0.00000 -0.01280 -0.01304 -2.94850 D41 -1.66567 -0.00051 0.00000 -0.05622 -0.05616 -1.72183 D42 1.92196 -0.00138 0.00000 -0.02340 -0.02338 1.89858 D43 0.10424 0.00014 0.00000 -0.06550 -0.06539 0.03885 D44 -2.59132 -0.00073 0.00000 -0.03268 -0.03260 -2.62392 D45 2.72694 -0.00013 0.00000 -0.05203 -0.05204 2.67490 D46 0.03138 -0.00100 0.00000 -0.01922 -0.01926 0.01212 D47 1.18350 -0.00292 0.00000 0.00824 0.00825 1.19174 D48 -1.94863 -0.00379 0.00000 -0.01029 -0.01024 -1.95887 D49 -0.51689 0.00156 0.00000 0.05233 0.05237 -0.46452 D50 2.63417 0.00068 0.00000 0.03381 0.03388 2.66805 D51 3.10912 0.00193 0.00000 0.03811 0.03810 -3.13596 D52 -0.02301 0.00105 0.00000 0.01959 0.01962 -0.00339 D53 3.09449 0.00051 0.00000 0.01653 0.01652 3.11101 D54 -0.03007 0.00063 0.00000 0.01295 0.01297 -0.01710 D55 0.36836 -0.00001 0.00000 0.04830 0.04832 0.41668 D56 -2.75620 0.00011 0.00000 0.04472 0.04477 -2.71143 D57 0.01399 0.00118 0.00000 0.00245 0.00249 0.01648 D58 2.98471 0.00151 0.00000 -0.00341 -0.00323 2.98147 D59 -2.94470 -0.00006 0.00000 -0.01066 -0.01080 -2.95549 D60 0.02601 0.00027 0.00000 -0.01652 -0.01652 0.00950 D61 0.00414 -0.00065 0.00000 -0.01150 -0.01149 -0.00734 D62 -3.12995 -0.00134 0.00000 -0.02618 -0.02613 3.12710 D63 0.01550 -0.00001 0.00000 -0.00058 -0.00059 0.01491 D64 -3.11265 0.00009 0.00000 -0.00337 -0.00336 -3.11601 Item Value Threshold Converged? Maximum Force 0.008192 0.000450 NO RMS Force 0.001558 0.000300 NO Maximum Displacement 0.176382 0.001800 NO RMS Displacement 0.042049 0.001200 NO Predicted change in Energy=-7.438627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386831 0.916408 -0.558851 2 6 0 1.271610 1.503524 0.236290 3 6 0 1.475275 -1.193475 0.471715 4 6 0 2.544511 -0.586914 -0.370919 5 1 0 2.244624 1.150515 -1.647866 6 1 0 3.338736 1.429709 -0.246461 7 1 0 2.584958 -1.095386 -1.370362 8 1 0 3.529153 -0.792224 0.133511 9 6 0 -0.284680 0.627508 -0.983861 10 1 0 0.043551 1.266725 -1.807511 11 6 0 -0.134164 -0.769759 -0.906814 12 1 0 0.361700 -1.406875 -1.643227 13 1 0 1.398856 -2.292675 0.449883 14 1 0 1.047279 2.565949 0.046546 15 6 0 0.967191 -0.477223 1.552050 16 1 0 0.503658 -0.996110 2.404816 17 6 0 0.871961 0.912245 1.434730 18 1 0 0.339920 1.497804 2.199880 19 6 0 -1.504675 0.975749 -0.201759 20 6 0 -1.267395 -1.288346 -0.093370 21 8 0 -2.091569 2.014098 0.056965 22 8 0 -1.636617 -2.397310 0.258407 23 8 0 -2.065637 -0.204662 0.324145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490192 0.000000 3 C 2.518851 2.714905 0.000000 4 C 1.523207 2.521688 1.490374 0.000000 5 H 1.122934 2.149748 3.252508 2.176967 0.000000 6 H 1.125694 2.124031 3.296870 2.170956 1.799712 7 H 2.178330 3.325741 2.152735 1.122081 2.288429 8 H 2.168799 3.221417 2.119859 1.125221 2.932158 9 C 2.720491 2.162917 2.920979 3.139242 2.666799 10 H 2.678215 2.396106 3.646545 3.428495 2.209913 11 C 3.052812 2.907010 2.161058 2.737868 3.145671 12 H 3.267212 3.582031 2.399702 2.656270 3.175794 13 H 3.505974 3.804332 1.102070 2.212660 4.119640 14 H 2.209500 1.102304 3.807521 3.515185 2.511597 15 C 2.900601 2.397343 1.392224 2.489534 3.810620 16 H 3.998423 3.397120 2.172526 3.469470 4.905424 17 C 2.503840 1.394844 2.392789 2.881887 3.382805 18 H 3.484030 2.173423 3.393901 3.976843 4.307395 19 C 3.908306 2.859753 3.746892 4.343551 4.022314 20 C 4.293132 3.788108 2.801886 3.885830 4.549591 21 O 4.651905 3.406437 4.814864 5.333065 4.738649 22 O 5.276057 4.865674 3.343440 4.599502 5.593297 23 O 4.675570 3.750045 3.679346 4.677895 4.929877 6 7 8 9 10 6 H 0.000000 7 H 2.864862 0.000000 8 H 2.262216 1.801401 0.000000 9 C 3.783705 3.369358 4.220128 0.000000 10 H 3.649888 3.497059 4.489572 1.093038 0.000000 11 C 4.163503 2.777506 3.808238 1.407461 2.233854 12 H 4.342799 2.261495 3.683389 2.234119 2.697470 13 H 4.254899 2.480652 2.624808 3.662974 4.427415 14 H 2.574426 4.216333 4.176672 2.567763 2.476486 15 C 3.534862 3.397026 2.945357 3.036191 3.896295 16 H 4.577284 4.312033 3.788669 3.839367 4.803729 17 C 3.029711 3.851426 3.414536 2.696011 3.365122 18 H 3.870674 4.950905 4.436814 3.359129 4.024974 19 C 4.864843 4.730786 5.345798 1.490417 2.249469 20 C 5.350486 4.063074 4.827473 2.330064 3.344435 21 O 5.470081 5.794485 6.282820 2.504156 2.931480 22 O 6.297229 4.708460 5.410831 3.538430 4.529474 23 O 5.674857 5.029193 5.628788 2.361185 3.340301 11 12 13 14 15 11 C 0.000000 12 H 1.092750 0.000000 13 H 2.551480 2.498288 0.000000 14 H 3.664922 4.371348 4.887997 0.000000 15 C 2.710087 3.382406 2.167250 3.396153 0.000000 16 H 3.380081 4.071306 2.510821 4.306417 1.100598 17 C 3.053564 3.887481 3.393974 2.166224 1.397660 18 H 3.875326 4.817376 4.307153 2.505622 2.171148 19 C 2.328562 3.352325 4.420149 3.017095 3.361115 20 C 1.488232 2.251679 2.900465 4.498098 2.891142 21 O 3.536971 4.540070 5.557494 3.187008 4.218764 22 O 2.502804 2.930946 3.043305 5.646426 3.484259 23 O 2.359064 3.347810 4.047013 4.176554 3.283304 16 17 18 19 20 16 H 0.000000 17 C 2.172219 0.000000 18 H 2.507671 1.100637 0.000000 19 C 3.836125 2.886264 3.072937 0.000000 20 C 3.076193 3.428489 3.950328 2.279073 0.000000 21 O 4.616163 3.448888 3.281888 1.220472 3.407051 22 O 3.339343 4.316231 4.779951 3.406859 1.220604 23 O 3.399538 3.333221 3.493348 1.408767 1.409212 21 22 23 21 O 0.000000 22 O 4.439378 0.000000 23 O 2.234940 2.235192 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 2.396381 0.719721 -0.567514 2 6 0 1.331362 1.369192 0.247712 3 6 0 1.276062 -1.343398 0.345193 4 6 0 2.408770 -0.799362 -0.456188 5 1 0 2.291185 1.021130 -1.644114 6 1 0 3.388383 1.123709 -0.221230 7 1 0 2.414025 -1.258113 -1.480193 8 1 0 3.362918 -1.122639 0.045026 9 6 0 -0.284694 0.708029 -1.028782 10 1 0 0.113229 1.354025 -1.815598 11 6 0 -0.267962 -0.699320 -1.022771 12 1 0 0.175033 -1.342586 -1.787013 13 1 0 1.096364 -2.427831 0.265992 14 1 0 1.210970 2.456372 0.111259 15 6 0 0.823890 -0.637710 1.456873 16 1 0 0.302277 -1.152686 2.277870 17 6 0 0.861980 0.758668 1.410695 18 1 0 0.377724 1.352661 2.200676 19 6 0 -1.476420 1.130638 -0.239773 20 6 0 -1.455675 -1.148331 -0.246521 21 8 0 -1.965857 2.205646 0.067409 22 8 0 -1.932643 -2.233549 0.044470 23 8 0 -2.153284 -0.016198 0.219843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585772 0.8586417 0.6511654 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 468.7088712474 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.003300 0.001944 0.010241 Ang= -1.25 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) = -0.513427715653E-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 0.000299844 -0.000115480 -0.000215384 2 6 -0.001069373 -0.001147126 0.002241195 3 6 0.001059010 -0.000626145 -0.000319620 4 6 -0.000749055 0.000551521 -0.000757755 5 1 0.000183874 0.000224941 0.000002040 6 1 0.000003180 -0.000117607 0.000330360 7 1 -0.000082399 0.000049327 -0.000098144 8 1 0.000442004 -0.000357966 0.000236626 9 6 -0.000575688 0.000694478 -0.000392441 10 1 0.000157927 0.000186257 0.000121508 11 6 0.000362836 -0.001034572 0.000002492 12 1 -0.000204611 0.000018799 -0.000264595 13 1 0.000146371 -0.000205088 0.000326225 14 1 -0.000160661 -0.000046696 -0.000034337 15 6 -0.000431286 0.000859582 0.000640488 16 1 0.000028576 0.000039386 0.000043795 17 6 0.000455422 0.000636173 -0.001838527 18 1 0.000262087 0.000170625 0.000009042 19 6 0.000429410 0.000175614 -0.000040990 20 6 -0.000499137 0.000049496 -0.000095604 21 8 -0.000114180 -0.000035308 -0.000054099 22 8 0.000101303 -0.000020765 0.000204744 23 8 -0.000045452 0.000050555 -0.000047017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241195 RMS 0.000536120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015037 RMS 0.000314244 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 20 21 22 23 24 33 34 37 38 39 40 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 --- -0.16514 -0.00013 0.00586 0.00798 0.01112 Eigenvalues --- 0.01199 0.01364 0.01436 0.02196 0.02305 Eigenvalues --- 0.02803 0.03025 0.03275 0.03609 0.03739 Eigenvalues --- 0.03889 0.04220 0.04349 0.04969 0.05199 Eigenvalues --- 0.05680 0.06407 0.06832 0.07762 0.08363 Eigenvalues --- 0.08830 0.09637 0.10117 0.10474 0.10868 Eigenvalues --- 0.11865 0.13110 0.14293 0.16675 0.17021 Eigenvalues --- 0.18380 0.20797 0.24637 0.26314 0.28071 Eigenvalues --- 0.29863 0.30487 0.31303 0.31601 0.32217 Eigenvalues --- 0.32609 0.32679 0.35519 0.35987 0.36721 Eigenvalues --- 0.37381 0.39709 0.40146 0.42119 0.43626 Eigenvalues --- 0.46979 0.50096 0.53450 0.60305 0.67936 Eigenvalues --- 0.81416 1.19045 1.20397 Eigenvectors required to have negative eigenvalues: R5 D34 D38 D1 D44 1 -0.63240 -0.17752 0.16935 0.16630 0.16041 R7 D35 D45 D27 D37 1 0.15927 -0.15795 -0.15612 -0.15548 0.14707 RFO step: Lambda0=8.977083201D-06 Lambda=-9.42204575D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13062615 RMS(Int)= 0.00823359 Iteration 2 RMS(Cart)= 0.01351052 RMS(Int)= 0.00117148 Iteration 3 RMS(Cart)= 0.00009493 RMS(Int)= 0.00116913 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00116913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81606 0.00044 0.00000 0.00446 0.00365 2.81970 R2 2.87844 -0.00014 0.00000 -0.00311 -0.00445 2.87399 R3 2.12204 0.00002 0.00000 -0.00254 -0.00254 2.11950 R4 2.12725 0.00004 0.00000 0.00242 0.00242 2.12967 R5 4.08732 0.00056 0.00000 0.00670 0.00670 4.09403 R6 2.08305 -0.00001 0.00000 0.00103 0.00103 2.08408 R7 2.63587 -0.00202 0.00000 -0.02247 -0.02197 2.61390 R8 2.81640 -0.00007 0.00000 0.00193 0.00165 2.81805 R9 2.08261 0.00019 0.00000 0.00232 0.00232 2.08493 R10 2.63092 0.00091 0.00000 0.01317 0.01393 2.64486 R11 2.12043 0.00006 0.00000 0.00143 0.00143 2.12186 R12 2.12636 0.00056 0.00000 0.00955 0.00955 2.13591 R13 2.06554 0.00006 0.00000 -0.00092 -0.00092 2.06463 R14 2.65972 0.00094 0.00000 0.01442 0.01455 2.67426 R15 2.81648 -0.00022 0.00000 -0.01144 -0.01147 2.80501 R16 2.06500 0.00007 0.00000 0.00188 0.00188 2.06687 R17 2.81235 0.00032 0.00000 0.00806 0.00817 2.82052 R18 2.07983 0.00000 0.00000 -0.00069 -0.00069 2.07914 R19 2.64120 -0.00014 0.00000 -0.00554 -0.00419 2.63701 R20 2.07990 -0.00003 0.00000 0.00076 0.00076 2.08066 R21 2.30636 0.00001 0.00000 0.00089 0.00089 2.30724 R22 2.66218 -0.00002 0.00000 0.00197 0.00182 2.66400 R23 2.30661 0.00005 0.00000 0.00019 0.00019 2.30680 R24 2.66302 -0.00001 0.00000 -0.00416 -0.00422 2.65880 A1 1.98284 0.00020 0.00000 -0.00215 -0.00945 1.97339 A2 1.91830 -0.00010 0.00000 0.00430 0.00681 1.92511 A3 1.88085 -0.00008 0.00000 -0.01266 -0.01112 1.86973 A4 1.91614 0.00016 0.00000 0.01047 0.01269 1.92883 A5 1.90525 -0.00025 0.00000 -0.00599 -0.00395 1.90131 A6 1.85579 0.00005 0.00000 0.00603 0.00515 1.86094 A7 1.64878 0.00022 0.00000 0.00168 0.00187 1.65065 A8 2.02660 -0.00002 0.00000 -0.00271 -0.00161 2.02499 A9 2.10118 -0.00005 0.00000 -0.01580 -0.01831 2.08287 A10 1.71816 -0.00058 0.00000 -0.02020 -0.02060 1.69755 A11 1.67784 0.00065 0.00000 0.04198 0.04241 1.72025 A12 2.09227 -0.00005 0.00000 0.00897 0.00996 2.10223 A13 2.03138 0.00023 0.00000 -0.00280 -0.00108 2.03030 A14 2.08422 -0.00030 0.00000 0.01527 0.01217 2.09640 A15 2.09809 0.00009 0.00000 -0.01422 -0.01280 2.08529 A16 1.97922 -0.00013 0.00000 0.00917 0.00374 1.98296 A17 1.90284 0.00003 0.00000 0.00880 0.00995 1.91279 A18 1.92306 0.00007 0.00000 -0.00600 -0.00355 1.91951 A19 1.87557 -0.00020 0.00000 -0.01314 -0.01145 1.86412 A20 1.85988 0.00004 0.00000 0.00172 0.00050 1.86038 A21 1.54296 -0.00026 0.00000 0.01140 0.01166 1.55461 A22 1.86947 0.00063 0.00000 0.01349 0.01314 1.88261 A23 1.77044 -0.00031 0.00000 -0.07668 -0.07652 1.69392 A24 2.20149 0.00007 0.00000 0.00432 0.00383 2.20532 A25 2.09970 -0.00006 0.00000 0.01369 0.01317 2.11287 A26 1.86583 -0.00004 0.00000 0.00524 0.00503 1.87086 A27 2.20242 0.00005 0.00000 -0.00719 -0.00800 2.19442 A28 1.86965 -0.00025 0.00000 -0.00993 -0.01022 1.85943 A29 2.10681 0.00016 0.00000 -0.00973 -0.01047 2.09634 A30 2.10877 0.00010 0.00000 -0.00446 -0.00378 2.10499 A31 2.06142 -0.00007 0.00000 0.00093 -0.00051 2.06092 A32 2.10022 -0.00001 0.00000 0.00269 0.00352 2.10374 A33 2.06464 0.00043 0.00000 0.00007 -0.00186 2.06279 A34 2.10630 -0.00039 0.00000 -0.00197 -0.00126 2.10504 A35 2.09842 0.00001 0.00000 0.00688 0.00773 2.10615 A36 2.35132 0.00001 0.00000 0.00487 0.00492 2.35624 A37 1.90293 0.00014 0.00000 0.00057 0.00045 1.90338 A38 2.02890 -0.00015 0.00000 -0.00551 -0.00546 2.02344 A39 2.35244 0.00000 0.00000 -0.00303 -0.00309 2.34935 A40 1.90213 0.00002 0.00000 0.00299 0.00308 1.90521 A41 2.02855 -0.00002 0.00000 0.00011 0.00005 2.02860 A42 1.88409 0.00013 0.00000 0.00127 0.00106 1.88514 A43 3.90228 -0.00006 0.00000 0.00317 0.00019 3.90247 A44 2.15920 0.00022 0.00000 0.00079 0.00067 2.15988 D1 -1.25140 -0.00067 0.00000 0.12645 0.12653 -1.12487 D2 -3.02593 -0.00013 0.00000 0.14887 0.14908 -2.87685 D3 0.49029 0.00022 0.00000 0.17388 0.17369 0.66398 D4 0.90324 -0.00038 0.00000 0.14189 0.14148 1.04472 D5 -0.87129 0.00016 0.00000 0.16430 0.16402 -0.70727 D6 2.64492 0.00050 0.00000 0.18931 0.18864 2.83357 D7 2.91858 -0.00042 0.00000 0.14430 0.14497 3.06354 D8 1.14405 0.00012 0.00000 0.16671 0.16751 1.31156 D9 -1.62292 0.00047 0.00000 0.19173 0.19213 -1.43079 D10 0.09313 -0.00020 0.00000 -0.21570 -0.21537 -0.12224 D11 -1.99559 0.00012 0.00000 -0.21109 -0.21022 -2.20582 D12 -2.06268 -0.00034 0.00000 -0.22776 -0.22711 -2.28979 D13 2.13177 -0.00002 0.00000 -0.22315 -0.22196 1.90982 D14 2.19261 -0.00036 0.00000 -0.23750 -0.23825 1.95437 D15 0.10389 -0.00004 0.00000 -0.23288 -0.23310 -0.12921 D16 -1.16409 0.00007 0.00000 0.13419 0.13323 -1.03086 D17 1.06112 0.00018 0.00000 0.14568 0.14462 1.20574 D18 3.01384 0.00021 0.00000 0.12438 0.12328 3.13712 D19 0.88241 0.00000 0.00000 0.12844 0.12866 1.01107 D20 3.10762 0.00010 0.00000 0.13993 0.14006 -3.03551 D21 -1.22285 0.00014 0.00000 0.11864 0.11871 -1.10413 D22 3.00295 -0.00002 0.00000 0.14341 0.14439 -3.13585 D23 -1.05503 0.00008 0.00000 0.15490 0.15579 -0.89924 D24 0.89769 0.00012 0.00000 0.13361 0.13445 1.03213 D25 -0.57437 0.00001 0.00000 -0.03288 -0.03171 -0.60608 D26 2.74466 -0.00034 0.00000 -0.06529 -0.06472 2.67994 D27 1.15089 0.00066 0.00000 -0.00845 -0.00806 1.14283 D28 -1.81327 0.00030 0.00000 -0.04086 -0.04107 -1.85434 D29 2.95586 0.00036 0.00000 -0.00418 -0.00316 2.95270 D30 -0.00830 0.00001 0.00000 -0.03659 -0.03617 -0.04446 D31 2.89995 0.00040 0.00000 0.16151 0.16162 3.06156 D32 0.74074 0.00018 0.00000 0.16072 0.16094 0.90168 D33 -1.27902 0.00021 0.00000 0.16920 0.16850 -1.11052 D34 -0.63231 0.00047 0.00000 0.15343 0.15400 -0.47831 D35 -2.79152 0.00025 0.00000 0.15264 0.15333 -2.63819 D36 1.47191 0.00028 0.00000 0.16111 0.16089 1.63280 D37 -2.71320 0.00001 0.00000 -0.01454 -0.01518 -2.72838 D38 0.59887 -0.00011 0.00000 -0.00927 -0.01055 0.58832 D39 0.02261 0.00011 0.00000 -0.02001 -0.02015 0.00246 D40 -2.94850 -0.00001 0.00000 -0.01474 -0.01551 -2.96402 D41 -1.72183 -0.00021 0.00000 -0.16866 -0.16870 -1.89054 D42 1.89858 -0.00017 0.00000 -0.10852 -0.10864 1.78994 D43 0.03885 -0.00002 0.00000 -0.14085 -0.14073 -0.10187 D44 -2.62392 0.00002 0.00000 -0.08070 -0.08066 -2.70459 D45 2.67490 -0.00011 0.00000 -0.09009 -0.09006 2.58483 D46 0.01212 -0.00006 0.00000 -0.02994 -0.03000 -0.01788 D47 1.19174 -0.00034 0.00000 0.06234 0.06201 1.25376 D48 -1.95887 -0.00047 0.00000 0.05269 0.05240 -1.90647 D49 -0.46452 0.00018 0.00000 0.09167 0.09196 -0.37256 D50 2.66805 0.00005 0.00000 0.08203 0.08234 2.75040 D51 -3.13596 0.00021 0.00000 0.04753 0.04761 -3.08835 D52 -0.00339 0.00008 0.00000 0.03789 0.03800 0.03461 D53 3.11101 0.00013 0.00000 0.01886 0.01888 3.12988 D54 -0.01710 0.00002 0.00000 0.01271 0.01270 -0.00440 D55 0.41668 0.00020 0.00000 0.07419 0.07406 0.49073 D56 -2.71143 0.00009 0.00000 0.06804 0.06788 -2.64355 D57 0.01648 -0.00001 0.00000 -0.04962 -0.04972 -0.03324 D58 2.98147 0.00030 0.00000 -0.01829 -0.01765 2.96383 D59 -2.95549 -0.00014 0.00000 -0.04365 -0.04436 -2.99985 D60 0.00950 0.00017 0.00000 -0.01232 -0.01228 -0.00278 D61 -0.00734 -0.00007 0.00000 -0.02992 -0.02995 -0.03729 D62 3.12710 -0.00017 0.00000 -0.03751 -0.03745 3.08965 D63 0.01491 0.00004 0.00000 0.01128 0.01116 0.02607 D64 -3.11601 -0.00005 0.00000 0.00645 0.00629 -3.10972 Item Value Threshold Converged? Maximum Force 0.002015 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.478903 0.001800 NO RMS Displacement 0.131813 0.001200 NO Predicted change in Energy=-9.340623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389485 0.978973 -0.484304 2 6 0 1.204910 1.481139 0.271371 3 6 0 1.532945 -1.201231 0.446794 4 6 0 2.514293 -0.536524 -0.458163 5 1 0 2.363903 1.353058 -1.541360 6 1 0 3.304434 1.429618 -0.004869 7 1 0 2.416244 -0.947405 -1.498515 8 1 0 3.543954 -0.825814 -0.092608 9 6 0 -0.245054 0.547087 -1.039629 10 1 0 0.170151 1.115930 -1.874910 11 6 0 -0.159870 -0.853207 -0.853625 12 1 0 0.257365 -1.568269 -1.568380 13 1 0 1.531304 -2.304514 0.440970 14 1 0 0.914968 2.527301 0.077079 15 6 0 1.028442 -0.517611 1.559005 16 1 0 0.634074 -1.070298 2.424753 17 6 0 0.842770 0.861418 1.453781 18 1 0 0.297352 1.415825 2.233164 19 6 0 -1.461281 1.011238 -0.326439 20 6 0 -1.320826 -1.239645 0.001105 21 8 0 -2.029311 2.084152 -0.196460 22 8 0 -1.738009 -2.293209 0.455066 23 8 0 -2.067166 -0.088735 0.314109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492123 0.000000 3 C 2.520693 2.708041 0.000000 4 C 1.520852 2.513497 1.491249 0.000000 5 H 1.121589 2.155380 3.341802 2.183222 0.000000 6 H 1.126974 2.118245 3.203675 2.166913 1.803126 7 H 2.177216 3.240008 2.151481 1.122840 2.301458 8 H 2.177953 3.305395 2.115667 1.130275 2.870347 9 C 2.726850 2.166465 2.902989 3.020979 2.776325 10 H 2.622592 2.410524 3.552006 3.198872 2.231599 11 C 3.161090 2.928722 2.162829 2.721732 3.421990 12 H 3.494223 3.685297 2.413036 2.718603 3.601720 13 H 3.517655 3.803480 1.103300 2.213706 4.242722 14 H 2.210582 1.102847 3.797437 3.497334 2.469332 15 C 2.875294 2.384145 1.399597 2.505409 3.859421 16 H 3.967820 3.387143 2.176565 3.483008 4.959337 17 C 2.482402 1.383218 2.396848 2.898923 3.395059 18 H 3.457238 2.162535 3.400998 3.996215 4.303673 19 C 3.854136 2.772501 3.802406 4.268267 4.028015 20 C 4.350206 3.722238 2.888619 3.925995 4.762199 21 O 4.563993 3.323053 4.888474 5.251739 4.652266 22 O 5.350309 4.789595 3.448424 4.690629 5.840092 23 O 4.651796 3.629438 3.770418 4.667621 5.015567 6 7 8 9 10 6 H 0.000000 7 H 2.944503 0.000000 8 H 2.269811 1.806402 0.000000 9 C 3.801112 3.086517 4.139842 0.000000 10 H 3.663220 3.073102 4.281299 1.092553 0.000000 11 C 4.234746 2.657276 3.781297 1.415160 2.242640 12 H 4.551540 2.247467 3.678424 2.237573 2.703052 13 H 4.157704 2.527146 2.553824 3.671410 4.349193 14 H 2.630812 4.099988 4.264240 2.552241 2.521305 15 C 3.378985 3.385136 3.024998 3.083550 3.898320 16 H 4.391294 4.310831 3.855422 3.923104 4.845815 17 C 2.917242 3.803118 3.540404 2.738477 3.405492 18 H 3.748536 4.898978 4.579802 3.429298 4.120970 19 C 4.794840 4.499471 5.336835 1.484346 2.251731 20 C 5.340227 4.037320 4.883249 2.330842 3.360235 21 O 5.377170 5.536121 6.288081 2.501414 2.931259 22 O 6.284681 4.783878 5.509295 3.539818 4.548857 23 O 5.591174 4.911607 5.673920 2.357323 3.353895 11 12 13 14 15 11 C 0.000000 12 H 1.093743 0.000000 13 H 2.577273 2.490475 0.000000 14 H 3.667331 4.462473 4.884539 0.000000 15 C 2.710258 3.388064 2.167001 3.388285 0.000000 16 H 3.380124 4.041658 2.502740 4.305020 1.100231 17 C 3.044560 3.921675 3.394553 2.162334 1.395446 18 H 3.858215 4.833027 4.309933 2.503104 2.174203 19 C 2.334041 3.339164 4.531963 2.847426 3.477212 20 C 1.492554 2.249881 3.076048 4.381145 2.909888 21 O 3.543268 4.522304 5.687238 2.989980 4.381859 22 O 2.505355 2.932813 3.269363 5.515295 3.467663 23 O 2.363429 3.337099 4.227855 3.974035 3.364000 16 17 18 19 20 16 H 0.000000 17 C 2.172066 0.000000 18 H 2.516127 1.101039 0.000000 19 C 4.036380 2.915524 3.131781 0.000000 20 C 3.118394 3.347518 3.827808 2.278922 0.000000 21 O 4.890289 3.530895 3.429737 1.220941 3.404205 22 O 3.316920 4.196370 4.589256 3.406861 1.220705 23 O 3.565808 3.266401 3.396679 1.409730 1.406979 21 22 23 21 O 0.000000 22 O 4.435159 0.000000 23 O 2.232387 2.233365 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 2.389859 0.837986 -0.431058 2 6 0 1.246066 1.322669 0.395532 3 6 0 1.357202 -1.375430 0.192079 4 6 0 2.392638 -0.671351 -0.617840 5 1 0 2.398980 1.357071 -1.425256 6 1 0 3.335888 1.142489 0.100334 7 1 0 2.266514 -0.923514 -1.704705 8 1 0 3.394178 -1.090363 -0.303412 9 6 0 -0.268370 0.700182 -1.023116 10 1 0 0.194759 1.345198 -1.773540 11 6 0 -0.296550 -0.714646 -1.035234 12 1 0 0.065132 -1.353778 -1.845770 13 1 0 1.267130 -2.463352 0.032130 14 1 0 1.041791 2.405532 0.351362 15 6 0 0.904273 -0.815937 1.392370 16 1 0 0.463074 -1.450936 2.175075 17 6 0 0.830231 0.574645 1.482193 18 1 0 0.327615 1.056437 2.335153 19 6 0 -1.446576 1.155821 -0.243688 20 6 0 -1.488483 -1.122699 -0.234918 21 8 0 -1.927314 2.241981 0.038879 22 8 0 -1.990781 -2.192613 0.070207 23 8 0 -2.141504 0.029105 0.241003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553636 0.8563592 0.6515346 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 468.4833358236 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.027864 -0.002763 -0.000245 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506918872262E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 0.000302344 0.000309193 0.001094596 2 6 0.004345676 0.006977503 -0.011884228 3 6 -0.003987381 0.002450858 0.004063906 4 6 0.001933241 -0.003114077 0.001054905 5 1 0.000043900 -0.000714440 -0.000132783 6 1 -0.000099695 0.000212442 -0.000607159 7 1 0.000323128 -0.000044190 0.000274605 8 1 -0.001713400 0.001757504 -0.001573895 9 6 0.002279785 -0.005327245 0.002280254 10 1 -0.000726734 -0.000702891 -0.000403858 11 6 -0.001061794 0.005955965 -0.000544707 12 1 0.001079045 0.000186101 0.001347201 13 1 -0.000385882 0.000917915 -0.000840882 14 1 -0.000111295 0.000182971 0.000417110 15 6 0.000792673 -0.004718217 -0.004920915 16 1 0.000069663 -0.000065658 0.000001167 17 6 -0.002492895 -0.003188564 0.010006328 18 1 -0.000837199 -0.000834045 0.000198284 19 6 -0.002066729 0.000257165 0.000530881 20 6 0.002249806 -0.000865795 0.000109749 21 8 0.000718386 0.000342113 0.000227630 22 8 0.000141455 0.000185440 -0.000226556 23 8 -0.000796099 -0.000160047 -0.000471634 ------------------------------------------------------------------- Cartesian Forces: Max 0.011884228 RMS 0.002776093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010882157 RMS 0.001628838 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 25 30 31 32 35 36 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 --- -0.16787 0.00194 0.00283 0.00668 0.01095 Eigenvalues --- 0.01185 0.01358 0.01410 0.02206 0.02334 Eigenvalues --- 0.02756 0.03015 0.03268 0.03600 0.03777 Eigenvalues --- 0.03902 0.04242 0.04454 0.04984 0.05226 Eigenvalues --- 0.05732 0.06410 0.06945 0.07787 0.08403 Eigenvalues --- 0.08820 0.09686 0.10198 0.10513 0.10899 Eigenvalues --- 0.11915 0.13094 0.14371 0.16648 0.17087 Eigenvalues --- 0.18659 0.20749 0.24943 0.26329 0.28267 Eigenvalues --- 0.29942 0.30523 0.31305 0.31603 0.32232 Eigenvalues --- 0.32613 0.32688 0.35558 0.35999 0.36746 Eigenvalues --- 0.37501 0.39802 0.40326 0.42162 0.43640 Eigenvalues --- 0.47031 0.50230 0.54255 0.60511 0.67942 Eigenvalues --- 0.81560 1.19045 1.20398 Eigenvectors required to have negative eigenvalues: R5 D34 D38 D1 D27 1 -0.62848 -0.17452 0.17200 0.16986 -0.16119 R7 D45 D35 D44 D37 1 0.15978 -0.15835 -0.15694 0.15038 0.15005 RFO step: Lambda0=1.726235832D-04 Lambda=-1.56527093D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05414881 RMS(Int)= 0.00100673 Iteration 2 RMS(Cart)= 0.00180865 RMS(Int)= 0.00014312 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00014312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81970 -0.00051 0.00000 -0.00203 -0.00217 2.81754 R2 2.87399 0.00103 0.00000 0.00438 0.00425 2.87825 R3 2.11950 -0.00011 0.00000 0.00078 0.00078 2.12028 R4 2.12967 -0.00025 0.00000 -0.00131 -0.00131 2.12837 R5 4.09403 -0.00288 0.00000 -0.00213 -0.00213 4.09190 R6 2.08408 0.00013 0.00000 -0.00104 -0.00104 2.08304 R7 2.61390 0.01088 0.00000 0.01887 0.01892 2.63282 R8 2.81805 0.00120 0.00000 -0.00067 -0.00064 2.81741 R9 2.08493 -0.00091 0.00000 -0.00173 -0.00173 2.08321 R10 2.64486 -0.00476 0.00000 -0.01301 -0.01294 2.63192 R11 2.12186 -0.00027 0.00000 -0.00065 -0.00065 2.12121 R12 2.13591 -0.00252 0.00000 -0.00827 -0.00827 2.12764 R13 2.06463 -0.00033 0.00000 0.00050 0.00050 2.06513 R14 2.67426 -0.00559 0.00000 -0.01343 -0.01335 2.66091 R15 2.80501 0.00138 0.00000 0.00830 0.00830 2.81331 R16 2.06687 -0.00059 0.00000 -0.00139 -0.00139 2.06548 R17 2.82052 -0.00136 0.00000 -0.00506 -0.00501 2.81550 R18 2.07914 0.00001 0.00000 0.00084 0.00084 2.07998 R19 2.63701 0.00128 0.00000 0.00327 0.00340 2.64041 R20 2.08066 0.00014 0.00000 -0.00095 -0.00095 2.07971 R21 2.30724 -0.00001 0.00000 -0.00067 -0.00067 2.30657 R22 2.66400 0.00029 0.00000 -0.00082 -0.00089 2.66311 R23 2.30680 -0.00029 0.00000 -0.00040 -0.00040 2.30640 R24 2.65880 0.00064 0.00000 0.00386 0.00381 2.66261 A1 1.97339 -0.00115 0.00000 0.00784 0.00701 1.98039 A2 1.92511 0.00058 0.00000 -0.00098 -0.00063 1.92448 A3 1.86973 0.00057 0.00000 0.00302 0.00314 1.87287 A4 1.92883 -0.00069 0.00000 -0.00892 -0.00870 1.92012 A5 1.90131 0.00106 0.00000 0.00069 0.00093 1.90224 A6 1.86094 -0.00026 0.00000 -0.00176 -0.00187 1.85907 A7 1.65065 -0.00110 0.00000 0.00735 0.00734 1.65798 A8 2.02499 0.00048 0.00000 0.00793 0.00801 2.03300 A9 2.08287 0.00013 0.00000 0.00474 0.00446 2.08733 A10 1.69755 0.00282 0.00000 0.01074 0.01056 1.70812 A11 1.72025 -0.00318 0.00000 -0.02755 -0.02749 1.69276 A12 2.10223 0.00001 0.00000 -0.00825 -0.00814 2.09409 A13 2.03030 -0.00111 0.00000 -0.00315 -0.00306 2.02724 A14 2.09640 0.00191 0.00000 0.00171 0.00140 2.09780 A15 2.08529 -0.00075 0.00000 0.00705 0.00717 2.09246 A16 1.98296 0.00085 0.00000 0.00023 -0.00029 1.98267 A17 1.91279 -0.00064 0.00000 -0.01021 -0.01015 1.90264 A18 1.91951 -0.00031 0.00000 0.00024 0.00046 1.91998 A19 1.86412 0.00087 0.00000 0.01335 0.01357 1.87770 A20 1.86038 -0.00008 0.00000 -0.00320 -0.00337 1.85701 A21 1.55461 0.00144 0.00000 -0.00711 -0.00704 1.54757 A22 1.88261 -0.00397 0.00000 -0.00277 -0.00289 1.87973 A23 1.69392 0.00186 0.00000 0.03815 0.03813 1.73206 A24 2.20532 -0.00026 0.00000 -0.00422 -0.00434 2.20098 A25 2.11287 -0.00007 0.00000 -0.00525 -0.00540 2.10747 A26 1.87086 0.00063 0.00000 -0.00193 -0.00201 1.86885 A27 2.19442 -0.00018 0.00000 0.00786 0.00754 2.20196 A28 1.85943 0.00125 0.00000 0.00717 0.00710 1.86653 A29 2.09634 -0.00075 0.00000 0.00424 0.00388 2.10022 A30 2.10499 -0.00048 0.00000 0.00128 0.00137 2.10636 A31 2.06092 0.00066 0.00000 0.00369 0.00350 2.06442 A32 2.10374 -0.00021 0.00000 -0.00419 -0.00410 2.09964 A33 2.06279 -0.00223 0.00000 -0.00021 -0.00050 2.06229 A34 2.10504 0.00204 0.00000 0.00301 0.00303 2.10807 A35 2.10615 0.00000 0.00000 -0.00561 -0.00555 2.10060 A36 2.35624 -0.00017 0.00000 -0.00399 -0.00398 2.35226 A37 1.90338 -0.00088 0.00000 -0.00123 -0.00125 1.90212 A38 2.02344 0.00105 0.00000 0.00530 0.00530 2.02874 A39 2.34935 -0.00006 0.00000 0.00254 0.00252 2.35188 A40 1.90521 -0.00016 0.00000 -0.00249 -0.00245 1.90276 A41 2.02860 0.00022 0.00000 -0.00008 -0.00010 2.02851 A42 1.88514 -0.00081 0.00000 -0.00067 -0.00077 1.88437 A43 3.90247 0.00054 0.00000 0.00047 0.00017 3.90265 A44 2.15988 -0.00055 0.00000 -0.00020 -0.00020 2.15968 D1 -1.12487 0.00341 0.00000 -0.03443 -0.03438 -1.15924 D2 -2.87685 0.00072 0.00000 -0.05164 -0.05156 -2.92841 D3 0.66398 -0.00092 0.00000 -0.06120 -0.06117 0.60281 D4 1.04472 0.00210 0.00000 -0.04112 -0.04114 1.00357 D5 -0.70727 -0.00059 0.00000 -0.05832 -0.05832 -0.76559 D6 2.83357 -0.00223 0.00000 -0.06788 -0.06794 2.76563 D7 3.06354 0.00241 0.00000 -0.04203 -0.04194 3.02160 D8 1.31156 -0.00029 0.00000 -0.05923 -0.05912 1.25244 D9 -1.43079 -0.00192 0.00000 -0.06879 -0.06873 -1.49953 D10 -0.12224 0.00012 0.00000 0.06854 0.06864 -0.05360 D11 -2.20582 -0.00109 0.00000 0.05857 0.05871 -2.14711 D12 -2.28979 0.00074 0.00000 0.07087 0.07100 -2.21879 D13 1.90982 -0.00047 0.00000 0.06090 0.06107 1.97089 D14 1.95437 0.00083 0.00000 0.07772 0.07768 2.03205 D15 -0.12921 -0.00039 0.00000 0.06775 0.06775 -0.06146 D16 -1.03086 -0.00055 0.00000 -0.06318 -0.06334 -1.09420 D17 1.20574 -0.00118 0.00000 -0.07119 -0.07141 1.13433 D18 3.13712 -0.00077 0.00000 -0.05906 -0.05919 3.07792 D19 1.01107 0.00018 0.00000 -0.05209 -0.05202 0.95905 D20 -3.03551 -0.00045 0.00000 -0.06009 -0.06009 -3.09560 D21 -1.10413 -0.00005 0.00000 -0.04796 -0.04788 -1.15201 D22 -3.13585 0.00014 0.00000 -0.06468 -0.06454 3.08279 D23 -0.89924 -0.00049 0.00000 -0.07268 -0.07262 -0.97186 D24 1.03213 -0.00009 0.00000 -0.06055 -0.06040 0.97173 D25 -0.60608 0.00001 0.00000 0.01145 0.01159 -0.59449 D26 2.67994 0.00148 0.00000 0.03386 0.03395 2.71389 D27 1.14283 -0.00316 0.00000 0.00482 0.00483 1.14765 D28 -1.85434 -0.00168 0.00000 0.02722 0.02719 -1.82715 D29 2.95270 -0.00181 0.00000 -0.00245 -0.00224 2.95047 D30 -0.04446 -0.00034 0.00000 0.01995 0.02012 -0.02434 D31 3.06156 -0.00106 0.00000 -0.06034 -0.06028 3.00128 D32 0.90168 -0.00051 0.00000 -0.06014 -0.06008 0.84160 D33 -1.11052 -0.00074 0.00000 -0.06377 -0.06380 -1.17431 D34 -0.47831 -0.00114 0.00000 -0.04382 -0.04372 -0.52203 D35 -2.63819 -0.00059 0.00000 -0.04361 -0.04352 -2.68171 D36 1.63280 -0.00081 0.00000 -0.04724 -0.04723 1.58557 D37 -2.72838 -0.00016 0.00000 -0.00205 -0.00211 -2.73049 D38 0.58832 0.00002 0.00000 -0.00658 -0.00672 0.58161 D39 0.00246 -0.00030 0.00000 0.01264 0.01270 0.01516 D40 -2.96402 -0.00012 0.00000 0.00811 0.00809 -2.95592 D41 -1.89054 0.00151 0.00000 0.08682 0.08684 -1.80369 D42 1.78994 0.00106 0.00000 0.05002 0.04995 1.83989 D43 -0.10187 0.00003 0.00000 0.07295 0.07300 -0.02887 D44 -2.70459 -0.00041 0.00000 0.03615 0.03611 -2.66848 D45 2.58483 0.00073 0.00000 0.04587 0.04594 2.63077 D46 -0.01788 0.00028 0.00000 0.00906 0.00905 -0.00883 D47 1.25376 0.00209 0.00000 -0.03530 -0.03537 1.21838 D48 -1.90647 0.00268 0.00000 -0.02999 -0.03006 -1.93653 D49 -0.37256 -0.00074 0.00000 -0.04936 -0.04930 -0.42187 D50 2.75040 -0.00014 0.00000 -0.04405 -0.04399 2.70640 D51 -3.08835 -0.00132 0.00000 -0.02427 -0.02426 -3.11261 D52 0.03461 -0.00072 0.00000 -0.01896 -0.01894 0.01566 D53 3.12988 0.00002 0.00000 0.00047 0.00046 3.13034 D54 -0.00440 0.00023 0.00000 0.00367 0.00367 -0.00073 D55 0.49073 -0.00056 0.00000 -0.03511 -0.03512 0.45561 D56 -2.64355 -0.00034 0.00000 -0.03191 -0.03191 -2.67546 D57 -0.03324 0.00013 0.00000 0.02315 0.02313 -0.01011 D58 2.96383 -0.00117 0.00000 0.00147 0.00161 2.96544 D59 -2.99985 0.00034 0.00000 0.01804 0.01797 -2.98187 D60 -0.00278 -0.00096 0.00000 -0.00363 -0.00355 -0.00633 D61 -0.03729 0.00091 0.00000 0.02124 0.02121 -0.01608 D62 3.08965 0.00136 0.00000 0.02532 0.02532 3.11497 D63 0.02607 -0.00069 0.00000 -0.01549 -0.01550 0.01057 D64 -3.10972 -0.00051 0.00000 -0.01296 -0.01298 -3.12270 Item Value Threshold Converged? Maximum Force 0.010882 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.211337 0.001800 NO RMS Displacement 0.054198 0.001200 NO Predicted change in Energy=-8.085030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.397849 0.953969 -0.511785 2 6 0 1.237404 1.496925 0.250829 3 6 0 1.506833 -1.196321 0.459363 4 6 0 2.523826 -0.561544 -0.426975 5 1 0 2.341908 1.275183 -1.585370 6 1 0 3.328437 1.423538 -0.085144 7 1 0 2.469757 -1.008609 -1.455178 8 1 0 3.540461 -0.822885 -0.019793 9 6 0 -0.263731 0.581386 -1.012929 10 1 0 0.111438 1.178572 -1.847716 11 6 0 -0.147293 -0.814914 -0.873219 12 1 0 0.311872 -1.498911 -1.591533 13 1 0 1.470057 -2.298007 0.445469 14 1 0 0.973290 2.549996 0.060188 15 6 0 0.995837 -0.498555 1.551040 16 1 0 0.566607 -1.036066 2.410304 17 6 0 0.850912 0.886893 1.442289 18 1 0 0.301617 1.450714 2.211420 19 6 0 -1.485936 0.994662 -0.270123 20 6 0 -1.292284 -1.264151 -0.032395 21 8 0 -2.061912 2.054696 -0.084625 22 8 0 -1.680203 -2.343303 0.385399 23 8 0 -2.071669 -0.143996 0.318420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490977 0.000000 3 C 2.522059 2.714710 0.000000 4 C 1.523102 2.520236 1.490909 0.000000 5 H 1.122004 2.154234 3.314607 2.179114 0.000000 6 H 1.126283 2.119123 3.237034 2.169055 1.801646 7 H 2.178732 3.272133 2.151262 1.122495 2.291070 8 H 2.169062 3.280065 2.122425 1.125897 2.879141 9 C 2.733856 2.165341 2.909086 3.069218 2.756519 10 H 2.657599 2.402714 3.593029 3.296380 2.247923 11 C 3.120469 2.919840 2.158096 2.719964 3.327429 12 H 3.396141 3.636748 2.392836 2.669755 3.437540 13 H 3.514609 3.807035 1.102387 2.210631 4.201443 14 H 2.214457 1.102297 3.805114 3.510436 2.491209 15 C 2.886297 2.393918 1.392750 2.500252 3.846443 16 H 3.981493 3.395489 2.171607 3.479371 4.945602 17 C 2.493174 1.393231 2.395028 2.896680 3.397140 18 H 3.472288 2.172958 3.395444 3.993559 4.313839 19 C 3.891508 2.817842 3.780109 4.304017 4.057210 20 C 4.332083 3.755406 2.842794 3.900261 4.697584 21 O 4.613407 3.362903 4.858083 5.290643 4.717362 22 O 5.320474 4.824716 3.387954 4.637723 5.758016 23 O 4.676682 3.694204 3.732683 4.674241 5.011801 6 7 8 9 10 6 H 0.000000 7 H 2.920560 0.000000 8 H 2.257353 1.800342 0.000000 9 C 3.804428 3.193058 4.174945 0.000000 10 H 3.676378 3.240296 4.370965 1.092818 0.000000 11 C 4.208614 2.687963 3.785225 1.408094 2.233959 12 H 4.462016 2.217082 3.653924 2.234667 2.697169 13 H 4.193450 2.504877 2.584381 3.663857 4.380770 14 H 2.614717 4.147218 4.239468 2.560708 2.502736 15 C 3.436941 3.386731 3.007959 3.053968 3.891845 16 H 4.461459 4.308676 3.846378 3.876098 4.821051 17 C 2.959589 3.822160 3.506380 2.713643 3.384676 18 H 3.799550 4.918642 4.542870 3.387001 4.072691 19 C 4.836976 4.589657 5.350776 1.488739 2.252604 20 C 5.345794 4.030206 4.852865 2.329243 3.351525 21 O 5.427174 5.638996 6.298512 2.503167 2.932495 22 O 6.284662 4.731944 5.452631 3.537728 4.538764 23 O 5.637479 4.951540 5.663151 2.359515 3.347728 11 12 13 14 15 11 C 0.000000 12 H 1.093006 0.000000 13 H 2.560141 2.475747 0.000000 14 H 3.667365 4.422590 4.888593 0.000000 15 C 2.698863 3.368128 2.164532 3.393642 0.000000 16 H 3.367504 4.036560 2.503855 4.306771 1.100677 17 C 3.042061 3.897012 3.394198 2.165892 1.397246 18 H 3.853516 4.812779 4.305431 2.507461 2.172025 19 C 2.330290 3.346064 4.482369 2.928474 3.421334 20 C 1.489900 2.249298 2.987932 4.437241 2.885983 21 O 3.538687 4.531418 5.630437 3.078757 4.306312 22 O 2.503978 2.930806 3.151158 5.575945 3.452971 23 O 2.360796 3.341405 4.147255 4.073825 3.324854 16 17 18 19 20 16 H 0.000000 17 C 2.171556 0.000000 18 H 2.508755 1.100536 0.000000 19 C 3.939730 2.899108 3.092149 0.000000 20 C 3.078031 3.375644 3.865969 2.279529 0.000000 21 O 4.763044 3.489953 3.350057 1.220586 3.407316 22 O 3.295036 4.237656 4.653657 3.407266 1.220493 23 O 3.483140 3.296557 3.429144 1.409258 1.408992 21 22 23 21 O 0.000000 22 O 4.439484 0.000000 23 O 2.235349 2.234879 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 2.404168 0.789546 -0.480449 2 6 0 1.286605 1.350667 0.331469 3 6 0 1.319527 -1.362952 0.261906 4 6 0 2.397523 -0.731859 -0.552010 5 1 0 2.388281 1.222742 -1.515331 6 1 0 3.367071 1.129918 -0.005602 7 1 0 2.316485 -1.064766 -1.620935 8 1 0 3.383091 -1.121263 -0.171662 9 6 0 -0.273888 0.703960 -1.023274 10 1 0 0.160901 1.348525 -1.791223 11 6 0 -0.280332 -0.704112 -1.027962 12 1 0 0.125922 -1.348338 -1.811922 13 1 0 1.187679 -2.449980 0.134455 14 1 0 1.116797 2.436739 0.249793 15 6 0 0.858648 -0.738823 1.418542 16 1 0 0.374894 -1.322047 2.216867 17 6 0 0.835426 0.657809 1.452842 18 1 0 0.328415 1.185609 2.274759 19 6 0 -1.463978 1.144000 -0.244562 20 6 0 -1.469265 -1.135519 -0.240481 21 8 0 -1.948073 2.225637 0.047916 22 8 0 -1.953804 -2.213818 0.062993 23 8 0 -2.152641 0.006500 0.222176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576476 0.8581678 0.6510280 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 468.6330314163 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.012107 0.002235 -0.000225 Ang= 1.41 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) = -0.514467219014E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.000442650 -0.000042966 0.000321874 2 6 0.000255431 -0.000155418 -0.000043051 3 6 0.000154314 -0.000042636 -0.000380808 4 6 0.000183441 0.000056611 0.000261897 5 1 -0.000191807 -0.000057523 -0.000024729 6 1 0.000009599 0.000156646 -0.000168269 7 1 0.000075211 -0.000027024 -0.000041996 8 1 0.000021272 -0.000047371 0.000112091 9 6 0.000282089 0.000574259 0.000247625 10 1 -0.000246518 0.000025780 -0.000030576 11 6 -0.000355760 -0.000435021 -0.000131256 12 1 0.000071202 -0.000044698 -0.000096562 13 1 -0.000010465 -0.000058432 -0.000051351 14 1 0.000188072 -0.000035053 -0.000092772 15 6 -0.000099309 0.000294988 0.000400151 16 1 0.000000563 -0.000018635 0.000017676 17 6 0.000118427 0.000040495 -0.000154097 18 1 -0.000080978 -0.000023471 -0.000025846 19 6 0.000036086 -0.000255697 -0.000158301 20 6 -0.000061583 0.000172947 0.000002430 21 8 0.000108656 -0.000023461 0.000186498 22 8 -0.000024799 -0.000016099 0.000002954 23 8 0.000009506 -0.000038221 -0.000153582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574259 RMS 0.000179496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591262 RMS 0.000138098 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 31 32 34 35 36 37 38 39 40 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 --- -0.16609 0.00043 0.00571 0.00697 0.01086 Eigenvalues --- 0.01180 0.01382 0.01423 0.02205 0.02306 Eigenvalues --- 0.02791 0.03031 0.03280 0.03599 0.03755 Eigenvalues --- 0.03912 0.04242 0.04481 0.04994 0.05256 Eigenvalues --- 0.05677 0.06335 0.06995 0.07781 0.08371 Eigenvalues --- 0.08814 0.09687 0.10161 0.10546 0.10900 Eigenvalues --- 0.11888 0.13103 0.14363 0.16669 0.17076 Eigenvalues --- 0.18568 0.20785 0.25058 0.26349 0.28363 Eigenvalues --- 0.29947 0.30548 0.31331 0.31602 0.32229 Eigenvalues --- 0.32624 0.32690 0.35583 0.36002 0.36752 Eigenvalues --- 0.37510 0.39778 0.40473 0.42183 0.43646 Eigenvalues --- 0.47027 0.50195 0.54524 0.60519 0.67982 Eigenvalues --- 0.81572 1.19046 1.20400 Eigenvectors required to have negative eigenvalues: R5 D1 D38 D34 D44 1 0.62979 -0.17393 -0.17297 0.16937 -0.16129 D45 R7 D27 D37 D35 1 0.15718 -0.15550 0.15508 -0.14954 0.14435 RFO step: Lambda0=9.175506533D-07 Lambda=-2.80786919D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07045407 RMS(Int)= 0.00244385 Iteration 2 RMS(Cart)= 0.00328042 RMS(Int)= 0.00053970 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00053969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81754 -0.00046 0.00000 -0.00415 -0.00447 2.81307 R2 2.87825 0.00000 0.00000 -0.00336 -0.00403 2.87422 R3 2.12028 0.00002 0.00000 0.00272 0.00272 2.12300 R4 2.12837 0.00001 0.00000 -0.00092 -0.00092 2.12744 R5 4.09190 0.00022 0.00000 0.01536 0.01536 4.10726 R6 2.08304 -0.00006 0.00000 0.00126 0.00126 2.08430 R7 2.63282 -0.00012 0.00000 -0.00791 -0.00764 2.62519 R8 2.81741 -0.00011 0.00000 -0.00120 -0.00142 2.81599 R9 2.08321 0.00006 0.00000 0.00043 0.00043 2.08364 R10 2.63192 0.00035 0.00000 0.01174 0.01209 2.64401 R11 2.12121 0.00005 0.00000 -0.00081 -0.00081 2.12040 R12 2.12764 0.00007 0.00000 0.00191 0.00191 2.12955 R13 2.06513 -0.00005 0.00000 -0.00100 -0.00100 2.06413 R14 2.66091 0.00039 0.00000 0.01602 0.01602 2.67693 R15 2.81331 -0.00015 0.00000 -0.00423 -0.00425 2.80906 R16 2.06548 0.00012 0.00000 0.00181 0.00181 2.06729 R17 2.81550 -0.00003 0.00000 -0.00100 -0.00098 2.81452 R18 2.07998 0.00002 0.00000 -0.00067 -0.00067 2.07931 R19 2.64041 -0.00011 0.00000 -0.00530 -0.00463 2.63579 R20 2.07971 0.00001 0.00000 0.00074 0.00074 2.08045 R21 2.30657 -0.00004 0.00000 0.00027 0.00027 2.30685 R22 2.66311 -0.00008 0.00000 0.00010 0.00008 2.66320 R23 2.30640 0.00002 0.00000 0.00063 0.00063 2.30703 R24 2.66261 -0.00015 0.00000 -0.00269 -0.00268 2.65993 A1 1.98039 0.00017 0.00000 0.00415 0.00078 1.98117 A2 1.92448 -0.00011 0.00000 -0.00887 -0.00784 1.91663 A3 1.87287 -0.00007 0.00000 0.01084 0.01166 1.88453 A4 1.92012 0.00003 0.00000 -0.00655 -0.00555 1.91457 A5 1.90224 -0.00006 0.00000 0.00374 0.00467 1.90692 A6 1.85907 0.00002 0.00000 -0.00312 -0.00351 1.85556 A7 1.65798 0.00020 0.00000 -0.01477 -0.01462 1.64337 A8 2.03300 -0.00004 0.00000 -0.00193 -0.00154 2.03147 A9 2.08733 -0.00004 0.00000 0.01890 0.01768 2.10502 A10 1.70812 -0.00028 0.00000 0.00112 0.00094 1.70906 A11 1.69276 0.00017 0.00000 -0.01517 -0.01485 1.67791 A12 2.09409 0.00004 0.00000 -0.00550 -0.00521 2.08888 A13 2.02724 0.00002 0.00000 0.00231 0.00282 2.03006 A14 2.09780 -0.00009 0.00000 -0.01627 -0.01795 2.07985 A15 2.09246 0.00006 0.00000 -0.00032 0.00003 2.09249 A16 1.98267 -0.00007 0.00000 0.00050 -0.00215 1.98052 A17 1.90264 0.00007 0.00000 0.00700 0.00755 1.91019 A18 1.91998 0.00008 0.00000 0.00154 0.00276 1.92273 A19 1.87770 0.00000 0.00000 -0.01011 -0.00936 1.86834 A20 1.85701 -0.00006 0.00000 0.00592 0.00541 1.86242 A21 1.54757 -0.00018 0.00000 -0.00213 -0.00216 1.54540 A22 1.87973 0.00059 0.00000 -0.00928 -0.00928 1.87045 A23 1.73206 -0.00021 0.00000 0.02860 0.02862 1.76068 A24 2.20098 -0.00001 0.00000 -0.00229 -0.00234 2.19864 A25 2.10747 0.00005 0.00000 -0.00115 -0.00123 2.10624 A26 1.86885 -0.00013 0.00000 -0.00368 -0.00369 1.86516 A27 2.20196 -0.00001 0.00000 -0.01168 -0.01165 2.19031 A28 1.86653 -0.00004 0.00000 -0.00154 -0.00161 1.86492 A29 2.10022 0.00005 0.00000 0.00746 0.00742 2.10764 A30 2.10636 0.00004 0.00000 -0.00131 -0.00104 2.10532 A31 2.06442 -0.00009 0.00000 -0.00524 -0.00585 2.05857 A32 2.09964 0.00005 0.00000 0.00640 0.00676 2.10640 A33 2.06229 0.00010 0.00000 0.00514 0.00445 2.06674 A34 2.10807 -0.00005 0.00000 -0.00466 -0.00433 2.10374 A35 2.10060 -0.00004 0.00000 0.00116 0.00151 2.10211 A36 2.35226 -0.00001 0.00000 0.00101 0.00105 2.35331 A37 1.90212 0.00011 0.00000 0.00309 0.00298 1.90510 A38 2.02874 -0.00010 0.00000 -0.00402 -0.00398 2.02476 A39 2.35188 0.00001 0.00000 -0.00059 -0.00059 2.35128 A40 1.90276 0.00001 0.00000 0.00099 0.00094 1.90370 A41 2.02851 -0.00002 0.00000 -0.00030 -0.00031 2.02820 A42 1.88437 0.00005 0.00000 0.00156 0.00146 1.88583 A43 3.90265 0.00001 0.00000 0.00204 0.00061 3.90325 A44 2.15968 -0.00002 0.00000 -0.00431 -0.00432 2.15536 D1 -1.15924 -0.00034 0.00000 -0.08919 -0.08907 -1.24831 D2 -2.92841 -0.00012 0.00000 -0.08233 -0.08222 -3.01063 D3 0.60281 -0.00003 0.00000 -0.11193 -0.11198 0.49083 D4 1.00357 -0.00025 0.00000 -0.10159 -0.10176 0.90182 D5 -0.76559 -0.00003 0.00000 -0.09473 -0.09491 -0.86050 D6 2.76563 0.00006 0.00000 -0.12434 -0.12467 2.64096 D7 3.02160 -0.00032 0.00000 -0.10388 -0.10357 2.91803 D8 1.25244 -0.00010 0.00000 -0.09702 -0.09672 1.15572 D9 -1.49953 -0.00002 0.00000 -0.12662 -0.12648 -1.62601 D10 -0.05360 0.00010 0.00000 0.15032 0.15021 0.09661 D11 -2.14711 0.00009 0.00000 0.15792 0.15820 -1.98891 D12 -2.21879 0.00008 0.00000 0.16398 0.16414 -2.05465 D13 1.97089 0.00008 0.00000 0.17157 0.17213 2.14302 D14 2.03205 0.00007 0.00000 0.16928 0.16881 2.20086 D15 -0.06146 0.00007 0.00000 0.17688 0.17680 0.11534 D16 -1.09420 -0.00008 0.00000 -0.04925 -0.04967 -1.14387 D17 1.13433 -0.00003 0.00000 -0.05454 -0.05493 1.07940 D18 3.07792 -0.00008 0.00000 -0.04972 -0.05023 3.02769 D19 0.95905 -0.00013 0.00000 -0.05401 -0.05398 0.90507 D20 -3.09560 -0.00008 0.00000 -0.05931 -0.05925 3.12834 D21 -1.15201 -0.00013 0.00000 -0.05449 -0.05454 -1.20655 D22 3.08279 -0.00011 0.00000 -0.06306 -0.06261 3.02018 D23 -0.97186 -0.00006 0.00000 -0.06835 -0.06788 -1.03974 D24 0.97173 -0.00011 0.00000 -0.06353 -0.06318 0.90856 D25 -0.59449 -0.00002 0.00000 0.01846 0.01892 -0.57557 D26 2.71389 -0.00005 0.00000 0.00719 0.00737 2.72126 D27 1.14765 0.00030 0.00000 -0.00370 -0.00354 1.14412 D28 -1.82715 0.00027 0.00000 -0.01497 -0.01509 -1.84224 D29 2.95047 0.00008 0.00000 -0.01326 -0.01287 2.93759 D30 -0.02434 0.00005 0.00000 -0.02452 -0.02442 -0.04876 D31 3.00128 -0.00005 0.00000 -0.07330 -0.07323 2.92804 D32 0.84160 -0.00004 0.00000 -0.06899 -0.06892 0.77268 D33 -1.17431 -0.00001 0.00000 -0.07122 -0.07158 -1.24589 D34 -0.52203 -0.00006 0.00000 -0.11285 -0.11251 -0.63454 D35 -2.68171 -0.00004 0.00000 -0.10854 -0.10819 -2.78990 D36 1.58557 -0.00002 0.00000 -0.11077 -0.11085 1.47472 D37 -2.73049 0.00003 0.00000 0.01902 0.01860 -2.71189 D38 0.58161 -0.00003 0.00000 0.01942 0.01877 0.60038 D39 0.01516 0.00001 0.00000 -0.02162 -0.02169 -0.00652 D40 -2.95592 -0.00005 0.00000 -0.02121 -0.02152 -2.97744 D41 -1.80369 -0.00009 0.00000 0.02388 0.02390 -1.77979 D42 1.83989 -0.00011 0.00000 0.03268 0.03266 1.87255 D43 -0.02887 0.00015 0.00000 0.01244 0.01248 -0.01639 D44 -2.66848 0.00013 0.00000 0.02124 0.02124 -2.64724 D45 2.63077 -0.00004 0.00000 -0.00300 -0.00296 2.62781 D46 -0.00883 -0.00006 0.00000 0.00580 0.00579 -0.00304 D47 1.21838 -0.00042 0.00000 -0.02775 -0.02776 1.19062 D48 -1.93653 -0.00045 0.00000 -0.01946 -0.01946 -1.95599 D49 -0.42187 -0.00009 0.00000 -0.04238 -0.04237 -0.46423 D50 2.70640 -0.00011 0.00000 -0.03409 -0.03407 2.67234 D51 -3.11261 0.00010 0.00000 -0.02761 -0.02760 -3.14020 D52 0.01566 0.00007 0.00000 -0.01933 -0.01930 -0.00363 D53 3.13034 0.00000 0.00000 0.02355 0.02352 -3.12932 D54 -0.00073 0.00002 0.00000 0.00953 0.00951 0.00878 D55 0.45561 0.00001 0.00000 0.03813 0.03818 0.49380 D56 -2.67546 0.00003 0.00000 0.02411 0.02417 -2.65129 D57 -0.01011 0.00006 0.00000 0.02540 0.02524 0.01513 D58 2.96544 0.00009 0.00000 0.03604 0.03620 3.00164 D59 -2.98187 0.00000 0.00000 0.02658 0.02620 -2.95568 D60 -0.00633 0.00003 0.00000 0.03721 0.03716 0.03083 D61 -0.01608 -0.00006 0.00000 0.02521 0.02524 0.00916 D62 3.11497 -0.00008 0.00000 0.03180 0.03182 -3.13640 D63 0.01057 0.00002 0.00000 -0.02165 -0.02163 -0.01106 D64 -3.12270 0.00004 0.00000 -0.03275 -0.03272 3.12777 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.297907 0.001800 NO RMS Displacement 0.070256 0.001200 NO Predicted change in Energy=-1.906122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387849 0.924618 -0.549433 2 6 0 1.270845 1.501795 0.247518 3 6 0 1.471477 -1.194461 0.455265 4 6 0 2.544841 -0.578083 -0.374521 5 1 0 2.244190 1.166258 -1.637135 6 1 0 3.339874 1.436535 -0.234784 7 1 0 2.589381 -1.074128 -1.379999 8 1 0 3.524632 -0.795806 0.137853 9 6 0 -0.280299 0.621190 -0.994434 10 1 0 0.060833 1.251384 -1.818799 11 6 0 -0.136941 -0.785450 -0.907898 12 1 0 0.323533 -1.424888 -1.666735 13 1 0 1.415500 -2.295583 0.442680 14 1 0 1.031751 2.562137 0.060334 15 6 0 0.958646 -0.482640 1.545189 16 1 0 0.492766 -1.010882 2.390549 17 6 0 0.867014 0.904784 1.435098 18 1 0 0.350997 1.492928 2.209600 19 6 0 -1.497195 0.979165 -0.219407 20 6 0 -1.266447 -1.284150 -0.074970 21 8 0 -2.079157 2.021345 0.036258 22 8 0 -1.620959 -2.382639 0.322601 23 8 0 -2.068054 -0.194155 0.313108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488611 0.000000 3 C 2.517867 2.711680 0.000000 4 C 1.520970 2.517119 1.490160 0.000000 5 H 1.123442 2.147533 3.247802 2.174238 0.000000 6 H 1.125795 2.125501 3.299881 2.170320 1.800044 7 H 2.173808 3.320049 2.152296 1.122065 2.281361 8 H 2.173591 3.220334 2.115448 1.126908 2.939355 9 C 2.721968 2.173466 2.909800 3.131128 2.661430 10 H 2.670781 2.407593 3.625389 3.406345 2.192555 11 C 3.070406 2.923753 2.147676 2.742161 3.163975 12 H 3.321136 3.623153 2.423584 2.705755 3.225498 13 H 3.507056 3.805140 1.102615 2.212021 4.122705 14 H 2.211851 1.102964 3.802810 3.512765 2.509957 15 C 2.900076 2.391527 1.399150 2.492070 3.807713 16 H 3.997624 3.392865 2.176443 3.470438 4.902006 17 C 2.500339 1.389190 2.394218 2.879013 3.376921 18 H 3.476206 2.167018 3.399298 3.972369 4.299798 19 C 3.899418 2.855382 3.740702 4.334413 4.005361 20 C 4.296237 3.781975 2.790237 3.887696 4.557350 21 O 4.636808 3.396627 4.808740 5.320444 4.714101 22 O 5.269624 4.843242 3.315498 4.593070 5.601304 23 O 4.674473 3.745503 3.680910 4.679640 4.924390 6 7 8 9 10 6 H 0.000000 7 H 2.859753 0.000000 8 H 2.270758 1.804447 0.000000 9 C 3.787810 3.355268 4.215145 0.000000 10 H 3.646299 3.463252 4.474079 1.092289 0.000000 11 C 4.180735 2.781914 3.807994 1.416571 2.239989 12 H 4.397334 2.310697 3.728179 2.236746 2.693431 13 H 4.253337 2.488394 2.605895 3.667232 4.419320 14 H 2.584861 4.209892 4.182851 2.569297 2.488352 15 C 3.538614 3.400864 2.943290 3.033663 3.889644 16 H 4.581293 4.314722 3.783267 3.836587 4.798232 17 C 3.030891 3.848040 3.411420 2.701736 3.370149 18 H 3.861551 4.948268 4.427460 3.379984 4.046052 19 C 4.858668 4.718378 5.338249 1.486489 2.249357 20 C 5.352183 4.076104 4.820603 2.334143 3.351350 21 O 5.457230 5.777801 6.272887 2.501730 2.934899 22 O 6.285430 4.726310 5.387882 3.543294 4.540941 23 O 5.674947 5.033156 5.627684 2.360195 3.341672 11 12 13 14 15 11 C 0.000000 12 H 1.093962 0.000000 13 H 2.552378 2.529849 0.000000 14 H 3.675547 4.402352 4.887831 0.000000 15 C 2.703635 3.407002 2.170484 3.388334 0.000000 16 H 3.365576 4.081862 2.509201 4.299636 1.100325 17 C 3.058503 3.917156 3.395302 2.159615 1.394798 18 H 3.892028 4.851843 4.313697 2.495192 2.171071 19 C 2.331989 3.345038 4.432394 2.996601 3.358844 20 C 1.489381 2.254232 2.912696 4.482627 2.866770 21 O 3.541430 4.533169 5.568992 3.157655 4.216048 22 O 2.503487 2.942073 3.040079 5.617514 3.429151 23 O 2.360017 3.339786 4.070372 4.155698 3.280573 16 17 18 19 20 16 H 0.000000 17 C 2.173182 0.000000 18 H 2.514339 1.100927 0.000000 19 C 3.838242 2.886590 3.095131 0.000000 20 C 3.041100 3.409309 3.943037 2.279627 0.000000 21 O 4.620808 3.447229 3.302770 1.220731 3.405754 22 O 3.259748 4.270223 4.740189 3.407465 1.220827 23 O 3.397145 3.328836 3.506385 1.409302 1.407574 21 22 23 21 O 0.000000 22 O 4.437004 0.000000 23 O 2.232758 2.233706 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 2.396732 0.737585 -0.542025 2 6 0 1.325840 1.363471 0.281030 3 6 0 1.271873 -1.347513 0.310449 4 6 0 2.410703 -0.781430 -0.466208 5 1 0 2.293176 1.062342 -1.612507 6 1 0 3.387153 1.136312 -0.184956 7 1 0 2.424698 -1.212545 -1.502052 8 1 0 3.357896 -1.123111 0.039756 9 6 0 -0.280775 0.715358 -1.031485 10 1 0 0.130277 1.363438 -1.808738 11 6 0 -0.270072 -0.701160 -1.037567 12 1 0 0.140829 -1.329863 -1.832956 13 1 0 1.114058 -2.435342 0.223953 14 1 0 1.189234 2.451527 0.162700 15 6 0 0.810391 -0.663679 1.440504 16 1 0 0.284287 -1.200157 2.244321 17 6 0 0.849767 0.730445 1.422293 18 1 0 0.378560 1.312370 2.229366 19 6 0 -1.471133 1.134277 -0.245862 20 6 0 -1.453912 -1.145280 -0.250461 21 8 0 -1.957699 2.207421 0.073198 22 8 0 -1.915107 -2.229377 0.069619 23 8 0 -2.156776 -0.012722 0.201821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590400 0.8619870 0.6532543 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 468.9205594592 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.011222 0.001305 0.000197 Ang= 1.29 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) = -0.511556803867E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 0.001090925 0.000671566 -0.001175082 2 6 -0.002097214 0.002393023 -0.005748176 3 6 -0.002632480 0.001282653 0.001753827 4 6 0.000016649 -0.001426520 -0.000305432 5 1 0.000468244 0.000378694 0.000075110 6 1 -0.000161144 -0.000073648 0.000433914 7 1 0.000008812 -0.000304816 -0.000001078 8 1 -0.000041110 0.000465025 -0.000671510 9 6 0.002248485 -0.005501832 0.000948298 10 1 -0.000272430 0.000052276 -0.000174063 11 6 0.001421270 0.005310971 0.001079096 12 1 0.000514404 0.000247118 0.001425013 13 1 -0.000551867 0.000271694 -0.000232602 14 1 0.000675871 -0.000004352 -0.000160928 15 6 0.001278352 -0.002651112 -0.002629914 16 1 0.000273182 0.000157240 0.000217485 17 6 -0.000823059 -0.001645094 0.005495502 18 1 -0.000622202 -0.000255784 -0.000033150 19 6 -0.000602998 0.000643115 0.000359062 20 6 0.000240705 -0.000350319 -0.000612720 21 8 -0.000171031 0.000256964 -0.000290850 22 8 -0.000264448 -0.000165192 -0.000484330 23 8 0.000003085 0.000248330 0.000732527 ------------------------------------------------------------------- Cartesian Forces: Max 0.005748176 RMS 0.001635867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005250671 RMS 0.001143228 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 33 34 36 37 38 39 40 41 42 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 --- -0.16936 0.00182 0.00349 0.00911 0.01091 Eigenvalues --- 0.01224 0.01379 0.01414 0.02180 0.02312 Eigenvalues --- 0.02795 0.03024 0.03349 0.03566 0.03757 Eigenvalues --- 0.03910 0.04228 0.04478 0.04991 0.05256 Eigenvalues --- 0.05778 0.06355 0.07016 0.07794 0.08395 Eigenvalues --- 0.08823 0.09710 0.10176 0.10569 0.10872 Eigenvalues --- 0.11920 0.13080 0.14323 0.16666 0.17043 Eigenvalues --- 0.18417 0.20816 0.25322 0.26354 0.28446 Eigenvalues --- 0.29952 0.30566 0.31351 0.31601 0.32219 Eigenvalues --- 0.32635 0.32692 0.35604 0.36021 0.36752 Eigenvalues --- 0.37456 0.39711 0.40616 0.42190 0.43664 Eigenvalues --- 0.47089 0.50203 0.54767 0.60637 0.68091 Eigenvalues --- 0.81523 1.19047 1.20402 Eigenvectors required to have negative eigenvalues: R5 D34 D38 D45 D55 1 0.59963 0.18419 -0.17662 0.17477 -0.16842 D1 D56 D27 D35 R7 1 -0.16721 -0.16511 0.16254 0.15363 -0.15178 RFO step: Lambda0=1.743494616D-04 Lambda=-8.00835008D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03065513 RMS(Int)= 0.00052561 Iteration 2 RMS(Cart)= 0.00065409 RMS(Int)= 0.00012472 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81307 0.00086 0.00000 0.00404 0.00396 2.81703 R2 2.87422 0.00107 0.00000 0.00385 0.00369 2.87791 R3 2.12300 -0.00005 0.00000 -0.00166 -0.00166 2.12134 R4 2.12744 -0.00005 0.00000 0.00037 0.00037 2.12782 R5 4.10726 -0.00423 0.00000 -0.01862 -0.01862 4.08863 R6 2.08430 -0.00012 0.00000 -0.00106 -0.00106 2.08324 R7 2.62519 0.00525 0.00000 0.00703 0.00710 2.63228 R8 2.81599 0.00115 0.00000 0.00098 0.00094 2.81693 R9 2.08364 -0.00024 0.00000 -0.00047 -0.00047 2.08317 R10 2.64401 -0.00232 0.00000 -0.01108 -0.01101 2.63301 R11 2.12040 0.00014 0.00000 0.00057 0.00057 2.12097 R12 2.12955 -0.00043 0.00000 -0.00134 -0.00134 2.12821 R13 2.06413 0.00008 0.00000 0.00117 0.00117 2.06529 R14 2.67693 -0.00485 0.00000 -0.01489 -0.01488 2.66205 R15 2.80906 0.00083 0.00000 0.00522 0.00522 2.81427 R16 2.06729 -0.00092 0.00000 -0.00195 -0.00195 2.06534 R17 2.81452 0.00000 0.00000 -0.00038 -0.00037 2.81415 R18 2.07931 -0.00002 0.00000 0.00051 0.00051 2.07982 R19 2.63579 0.00079 0.00000 0.00425 0.00441 2.64019 R20 2.08045 0.00013 0.00000 -0.00052 -0.00052 2.07993 R21 2.30685 0.00024 0.00000 -0.00031 -0.00031 2.30654 R22 2.66320 -0.00011 0.00000 -0.00066 -0.00067 2.66252 R23 2.30703 0.00007 0.00000 -0.00045 -0.00045 2.30658 R24 2.65993 0.00039 0.00000 0.00244 0.00243 2.66236 A1 1.98117 -0.00074 0.00000 0.00194 0.00118 1.98236 A2 1.91663 0.00016 0.00000 0.00327 0.00350 1.92014 A3 1.88453 0.00013 0.00000 -0.00754 -0.00736 1.87716 A4 1.91457 -0.00025 0.00000 0.00328 0.00348 1.91806 A5 1.90692 0.00087 0.00000 -0.00319 -0.00297 1.90395 A6 1.85556 -0.00013 0.00000 0.00204 0.00195 1.85751 A7 1.64337 -0.00196 0.00000 0.00863 0.00868 1.65205 A8 2.03147 -0.00041 0.00000 -0.00341 -0.00336 2.02810 A9 2.10502 0.00023 0.00000 -0.00913 -0.00944 2.09558 A10 1.70906 0.00238 0.00000 0.00348 0.00344 1.71250 A11 1.67791 -0.00104 0.00000 0.00859 0.00868 1.68658 A12 2.08888 0.00042 0.00000 0.00494 0.00493 2.09380 A13 2.03006 -0.00023 0.00000 -0.00025 -0.00027 2.02979 A14 2.07985 0.00089 0.00000 0.01126 0.01079 2.09064 A15 2.09249 -0.00068 0.00000 0.00174 0.00169 2.09417 A16 1.98052 0.00020 0.00000 0.00156 0.00098 1.98149 A17 1.91019 -0.00014 0.00000 -0.00627 -0.00614 1.90405 A18 1.92273 -0.00028 0.00000 -0.00161 -0.00134 1.92139 A19 1.86834 0.00025 0.00000 0.00546 0.00563 1.87397 A20 1.86242 0.00004 0.00000 -0.00327 -0.00339 1.85903 A21 1.54540 0.00102 0.00000 0.00023 0.00020 1.54561 A22 1.87045 -0.00384 0.00000 0.00401 0.00402 1.87447 A23 1.76068 0.00175 0.00000 -0.00886 -0.00888 1.75179 A24 2.19864 0.00032 0.00000 0.00391 0.00391 2.20255 A25 2.10624 -0.00072 0.00000 -0.00410 -0.00411 2.10213 A26 1.86516 0.00091 0.00000 0.00194 0.00195 1.86710 A27 2.19031 0.00006 0.00000 0.01058 0.01055 2.20087 A28 1.86492 0.00039 0.00000 0.00275 0.00268 1.86760 A29 2.10764 -0.00058 0.00000 -0.00349 -0.00361 2.10403 A30 2.10532 -0.00026 0.00000 0.00205 0.00209 2.10742 A31 2.05857 0.00069 0.00000 0.00431 0.00421 2.06278 A32 2.10640 -0.00051 0.00000 -0.00619 -0.00613 2.10028 A33 2.06674 -0.00143 0.00000 -0.00276 -0.00289 2.06385 A34 2.10374 0.00107 0.00000 0.00284 0.00286 2.10660 A35 2.10211 0.00025 0.00000 -0.00187 -0.00183 2.10028 A36 2.35331 0.00005 0.00000 -0.00135 -0.00134 2.35197 A37 1.90510 -0.00049 0.00000 -0.00207 -0.00211 1.90299 A38 2.02476 0.00044 0.00000 0.00340 0.00342 2.02818 A39 2.35128 -0.00013 0.00000 0.00066 0.00065 2.35193 A40 1.90370 0.00006 0.00000 -0.00089 -0.00092 1.90278 A41 2.02820 0.00007 0.00000 0.00026 0.00024 2.02844 A42 1.88583 -0.00087 0.00000 -0.00151 -0.00157 1.88427 A43 3.90325 -0.00008 0.00000 -0.00005 -0.00037 3.90288 A44 2.15536 -0.00016 0.00000 0.00480 0.00479 2.16015 D1 -1.24831 0.00245 0.00000 0.03886 0.03889 -1.20942 D2 -3.01063 0.00085 0.00000 0.03103 0.03109 -2.97954 D3 0.49083 0.00007 0.00000 0.05265 0.05263 0.54346 D4 0.90182 0.00172 0.00000 0.04700 0.04696 0.94878 D5 -0.86050 0.00013 0.00000 0.03916 0.03916 -0.82134 D6 2.64096 -0.00066 0.00000 0.06079 0.06070 2.70166 D7 2.91803 0.00173 0.00000 0.04698 0.04705 2.96508 D8 1.15572 0.00013 0.00000 0.03914 0.03925 1.19497 D9 -1.62601 -0.00065 0.00000 0.06077 0.06079 -1.56522 D10 0.09661 -0.00035 0.00000 -0.07237 -0.07236 0.02424 D11 -1.98891 -0.00071 0.00000 -0.07593 -0.07586 -2.06476 D12 -2.05465 0.00015 0.00000 -0.08049 -0.08044 -2.13509 D13 2.14302 -0.00021 0.00000 -0.08406 -0.08393 2.05909 D14 2.20086 -0.00005 0.00000 -0.08297 -0.08306 2.11780 D15 0.11534 -0.00041 0.00000 -0.08654 -0.08655 0.02879 D16 -1.14387 0.00027 0.00000 0.01397 0.01388 -1.12999 D17 1.07940 0.00020 0.00000 0.01904 0.01895 1.09835 D18 3.02769 0.00064 0.00000 0.01887 0.01876 3.04645 D19 0.90507 -0.00017 0.00000 0.01270 0.01271 0.91778 D20 3.12834 -0.00024 0.00000 0.01778 0.01779 -3.13706 D21 -1.20655 0.00021 0.00000 0.01760 0.01760 -1.18896 D22 3.02018 0.00053 0.00000 0.02048 0.02058 3.04076 D23 -1.03974 0.00046 0.00000 0.02556 0.02565 -1.01409 D24 0.90856 0.00090 0.00000 0.02538 0.02546 0.93401 D25 -0.57557 0.00012 0.00000 -0.00861 -0.00851 -0.58408 D26 2.72126 0.00092 0.00000 0.00458 0.00462 2.72588 D27 1.14412 -0.00278 0.00000 0.00503 0.00506 1.14918 D28 -1.84224 -0.00198 0.00000 0.01823 0.01819 -1.82405 D29 2.93759 -0.00052 0.00000 0.01554 0.01567 2.95327 D30 -0.04876 0.00028 0.00000 0.02874 0.02881 -0.01996 D31 2.92804 -0.00037 0.00000 0.02253 0.02252 2.95057 D32 0.77268 -0.00020 0.00000 0.01773 0.01773 0.79042 D33 -1.24589 -0.00024 0.00000 0.01940 0.01932 -1.22657 D34 -0.63454 -0.00057 0.00000 0.05428 0.05434 -0.58020 D35 -2.78990 -0.00040 0.00000 0.04947 0.04955 -2.74035 D36 1.47472 -0.00044 0.00000 0.05115 0.05114 1.52585 D37 -2.71189 0.00003 0.00000 -0.00902 -0.00912 -2.72101 D38 0.60038 0.00059 0.00000 -0.00952 -0.00969 0.59069 D39 -0.00652 -0.00005 0.00000 0.02351 0.02352 0.01699 D40 -2.97744 0.00051 0.00000 0.02302 0.02295 -2.95449 D41 -1.77979 0.00127 0.00000 0.01512 0.01516 -1.76463 D42 1.87255 0.00168 0.00000 -0.00254 -0.00256 1.86999 D43 -0.01639 -0.00032 0.00000 0.02041 0.02046 0.00407 D44 -2.64724 0.00010 0.00000 0.00276 0.00274 -2.64450 D45 2.62781 0.00051 0.00000 0.02262 0.02269 2.65050 D46 -0.00304 0.00093 0.00000 0.00496 0.00496 0.00193 D47 1.19062 0.00210 0.00000 0.01048 0.01049 1.20111 D48 -1.95599 0.00230 0.00000 0.00513 0.00516 -1.95083 D49 -0.46423 0.00000 0.00000 0.01662 0.01662 -0.44761 D50 2.67234 0.00020 0.00000 0.01127 0.01129 2.68362 D51 -3.14020 -0.00110 0.00000 0.01193 0.01194 -3.12827 D52 -0.00363 -0.00091 0.00000 0.00658 0.00660 0.00297 D53 -3.12932 -0.00055 0.00000 -0.02718 -0.02722 3.12664 D54 0.00878 -0.00067 0.00000 -0.01499 -0.01501 -0.00623 D55 0.49380 -0.00036 0.00000 -0.04867 -0.04862 0.44518 D56 -2.65129 -0.00048 0.00000 -0.03648 -0.03641 -2.68770 D57 0.01513 -0.00053 0.00000 -0.01107 -0.01111 0.00402 D58 3.00164 -0.00125 0.00000 -0.02382 -0.02376 2.97788 D59 -2.95568 0.00001 0.00000 -0.01241 -0.01251 -2.96818 D60 0.03083 -0.00071 0.00000 -0.02516 -0.02516 0.00567 D61 0.00916 0.00048 0.00000 -0.01604 -0.01604 -0.00688 D62 -3.13640 0.00063 0.00000 -0.02028 -0.02027 3.12652 D63 -0.01106 0.00011 0.00000 0.01915 0.01914 0.00808 D64 3.12777 0.00001 0.00000 0.02880 0.02881 -3.12661 Item Value Threshold Converged? Maximum Force 0.005251 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.140659 0.001800 NO RMS Displacement 0.030676 0.001200 NO Predicted change in Energy=-3.472244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391290 0.934947 -0.536489 2 6 0 1.254217 1.499679 0.244761 3 6 0 1.490840 -1.195568 0.465592 4 6 0 2.535313 -0.574814 -0.398004 5 1 0 2.287968 1.211102 -1.619638 6 1 0 3.333998 1.429914 -0.170197 7 1 0 2.531892 -1.054808 -1.412548 8 1 0 3.535676 -0.808671 0.063419 9 6 0 -0.274249 0.605814 -0.998627 10 1 0 0.076314 1.225943 -1.827476 11 6 0 -0.140308 -0.792374 -0.891121 12 1 0 0.336526 -1.451602 -1.620880 13 1 0 1.434980 -2.296403 0.449769 14 1 0 1.010749 2.557848 0.054263 15 6 0 0.980848 -0.487942 1.552115 16 1 0 0.534123 -1.016258 2.408052 17 6 0 0.861616 0.899478 1.438880 18 1 0 0.324571 1.475870 2.207506 19 6 0 -1.495939 0.985510 -0.236283 20 6 0 -1.280520 -1.276878 -0.064777 21 8 0 -2.076437 2.035186 -0.010475 22 8 0 -1.656540 -2.371279 0.323472 23 8 0 -2.071850 -0.175417 0.316624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490708 0.000000 3 C 2.520728 2.714611 0.000000 4 C 1.522924 2.521483 1.490656 0.000000 5 H 1.122563 2.151256 3.282629 2.177857 0.000000 6 H 1.125993 2.121920 3.270261 2.169960 1.800815 7 H 2.178617 3.302201 2.151979 1.122367 2.288390 8 H 2.170187 3.250603 2.119619 1.126199 2.910144 9 C 2.725252 2.163612 2.916239 3.106166 2.704992 10 H 2.666540 2.399282 3.622534 3.366421 2.221447 11 C 3.085189 2.913492 2.159601 2.729367 3.231281 12 H 3.330702 3.610102 2.398200 2.664367 3.301230 13 H 3.511247 3.805909 1.102366 2.212086 4.160844 14 H 2.211038 1.102401 3.806285 3.513176 2.499391 15 C 2.894171 2.394690 1.393326 2.495370 3.828227 16 H 3.990813 3.395335 2.172696 3.474706 4.925382 17 C 2.498648 1.392945 2.394249 2.889453 3.389118 18 H 3.477561 2.171906 3.395737 3.985143 4.309531 19 C 3.899132 2.838861 3.764382 4.325709 4.035159 20 C 4.312408 3.772263 2.822824 3.894164 4.619712 21 O 4.631177 3.383071 4.836308 5.313240 4.724039 22 O 5.296753 4.843864 3.362811 4.617299 5.671708 23 O 4.677642 3.724760 3.708862 4.679334 4.967852 6 7 8 9 10 6 H 0.000000 7 H 2.891479 0.000000 8 H 2.259760 1.801845 0.000000 9 C 3.792740 3.286856 4.200504 0.000000 10 H 3.660694 3.376959 4.436476 1.092907 0.000000 11 C 4.186776 2.735217 3.797929 1.408697 2.235462 12 H 4.403687 2.240643 3.672163 2.234548 2.698081 13 H 4.228010 2.492589 2.602986 3.666358 4.408938 14 H 2.592316 4.185295 4.208181 2.563247 2.487585 15 C 3.490250 3.393568 2.974261 3.045957 3.895794 16 H 4.524425 4.311560 3.814408 3.858762 4.814224 17 C 2.997193 3.839231 3.458361 2.705156 3.375257 18 H 3.835653 4.937751 4.486360 3.375629 4.050330 19 C 4.850788 4.665825 5.350332 1.489249 2.249818 20 C 5.350851 4.049727 4.840598 2.330061 3.348465 21 O 5.446528 5.722811 6.291962 2.503484 2.930990 22 O 6.292713 4.721210 5.428487 3.538609 4.535346 23 O 5.660148 4.995779 5.648847 2.360419 3.342991 11 12 13 14 15 11 C 0.000000 12 H 1.092932 0.000000 13 H 2.557659 2.491561 0.000000 14 H 3.666425 4.397314 4.888778 0.000000 15 C 2.705378 3.378119 2.166088 3.394302 0.000000 16 H 3.374837 4.057199 2.507027 4.306011 1.100595 17 C 3.048789 3.894281 3.394222 2.165548 1.397130 18 H 3.868143 4.819417 4.307284 2.505588 2.171818 19 C 2.329682 3.348814 4.453303 2.973238 3.391739 20 C 1.489185 2.250960 2.945866 4.468691 2.889730 21 O 3.538253 4.535801 5.595046 3.131786 4.260851 22 O 2.503425 2.932341 3.095005 5.610988 3.465882 23 O 2.360115 3.344076 4.100508 4.128194 3.308032 16 17 18 19 20 16 H 0.000000 17 C 2.171771 0.000000 18 H 2.508951 1.100650 0.000000 19 C 3.888539 2.893378 3.086553 0.000000 20 C 3.078268 3.403858 3.913720 2.279082 0.000000 21 O 4.687815 3.467364 3.316189 1.220569 3.406787 22 O 3.313693 4.275873 4.719633 3.406926 1.220591 23 O 3.445603 3.319650 3.470593 1.408947 1.408860 21 22 23 21 O 0.000000 22 O 4.439005 0.000000 23 O 2.234677 2.234801 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 2.398970 0.756510 -0.526696 2 6 0 1.308253 1.360849 0.290201 3 6 0 1.298394 -1.353709 0.303830 4 6 0 2.404702 -0.766238 -0.504264 5 1 0 2.333777 1.122741 -1.585833 6 1 0 3.378048 1.134476 -0.118763 7 1 0 2.370042 -1.165124 -1.552785 8 1 0 3.374390 -1.124447 -0.057367 9 6 0 -0.279729 0.706888 -1.025802 10 1 0 0.135074 1.354067 -1.802681 11 6 0 -0.273616 -0.701796 -1.025708 12 1 0 0.150469 -1.343970 -1.801766 13 1 0 1.143746 -2.440502 0.202952 14 1 0 1.163407 2.448186 0.180628 15 6 0 0.841427 -0.687692 1.439154 16 1 0 0.338815 -1.237046 2.249648 17 6 0 0.849060 0.709401 1.432591 18 1 0 0.357089 1.271823 2.240723 19 6 0 -1.471164 1.136618 -0.242425 20 6 0 -1.462548 -1.142447 -0.244721 21 8 0 -1.957335 2.214347 0.060768 22 8 0 -1.940231 -2.224623 0.056202 23 8 0 -2.155853 -0.006037 0.216565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579963 0.8582757 0.6510245 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 468.6420588864 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003330 -0.001171 -0.000174 Ang= -0.40 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) = -0.514950567756E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.000020679 0.000007079 0.000016534 2 6 -0.000105666 -0.000117159 -0.000361676 3 6 0.000000608 0.000060049 -0.000021026 4 6 -0.000149935 -0.000084712 0.000109854 5 1 0.000095962 0.000081098 0.000005875 6 1 -0.000034033 0.000002007 0.000083077 7 1 0.000024957 0.000056152 0.000016056 8 1 0.000020037 0.000000930 -0.000133829 9 6 0.000085462 0.000033404 0.000174200 10 1 0.000005829 -0.000033093 -0.000028165 11 6 0.000083978 -0.000060830 -0.000024680 12 1 -0.000041751 -0.000018919 -0.000051702 13 1 0.000019449 -0.000001751 0.000020562 14 1 -0.000008088 -0.000023901 0.000016648 15 6 -0.000046830 0.000088353 -0.000001441 16 1 0.000044427 -0.000008359 0.000035378 17 6 0.000111127 -0.000018433 0.000177409 18 1 -0.000048446 -0.000024419 -0.000011430 19 6 -0.000006796 0.000115909 -0.000025916 20 6 -0.000029417 -0.000042686 0.000006212 21 8 -0.000007366 0.000002748 -0.000014909 22 8 -0.000025921 -0.000024222 -0.000036911 23 8 0.000033092 0.000010753 0.000049880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361676 RMS 0.000075279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143915 RMS 0.000040381 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 32 33 34 36 37 38 39 40 42 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 --- -0.17066 0.00150 0.00520 0.00885 0.01105 Eigenvalues --- 0.01239 0.01345 0.01473 0.02187 0.02303 Eigenvalues --- 0.02783 0.03033 0.03370 0.03587 0.03717 Eigenvalues --- 0.03893 0.04229 0.04467 0.04983 0.05247 Eigenvalues --- 0.05668 0.06366 0.06970 0.07793 0.08375 Eigenvalues --- 0.08825 0.09705 0.10160 0.10587 0.10890 Eigenvalues --- 0.11882 0.13104 0.14386 0.16658 0.17076 Eigenvalues --- 0.18521 0.20788 0.25500 0.26360 0.28471 Eigenvalues --- 0.29989 0.30594 0.31345 0.31602 0.32228 Eigenvalues --- 0.32631 0.32696 0.35587 0.36033 0.36753 Eigenvalues --- 0.37560 0.39744 0.40686 0.42224 0.43657 Eigenvalues --- 0.47051 0.50201 0.54837 0.60547 0.68103 Eigenvalues --- 0.81538 1.19046 1.20400 Eigenvectors required to have negative eigenvalues: R5 D34 D38 D45 D1 1 0.60660 0.18353 -0.17830 0.17224 -0.16528 D56 D55 D44 D27 D35 1 -0.15690 -0.15667 -0.15653 0.15612 0.15305 RFO step: Lambda0=4.721510914D-08 Lambda=-2.53622381D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01290484 RMS(Int)= 0.00009900 Iteration 2 RMS(Cart)= 0.00012417 RMS(Int)= 0.00002253 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81703 -0.00013 0.00000 -0.00079 -0.00080 2.81623 R2 2.87791 -0.00002 0.00000 -0.00008 -0.00011 2.87780 R3 2.12134 0.00001 0.00000 -0.00032 -0.00032 2.12102 R4 2.12782 0.00000 0.00000 0.00032 0.00032 2.12814 R5 4.08863 -0.00009 0.00000 -0.00574 -0.00574 4.08289 R6 2.08324 -0.00002 0.00000 0.00003 0.00003 2.08326 R7 2.63228 0.00011 0.00000 0.00021 0.00022 2.63251 R8 2.81693 -0.00003 0.00000 -0.00033 -0.00033 2.81660 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.63301 0.00001 0.00000 -0.00039 -0.00037 2.63264 R11 2.12097 -0.00004 0.00000 -0.00001 -0.00001 2.12095 R12 2.12821 -0.00004 0.00000 -0.00059 -0.00059 2.12762 R13 2.06529 0.00000 0.00000 0.00032 0.00032 2.06561 R14 2.66205 0.00008 0.00000 0.00073 0.00073 2.66278 R15 2.81427 0.00000 0.00000 -0.00031 -0.00031 2.81396 R16 2.06534 0.00003 0.00000 0.00004 0.00004 2.06539 R17 2.81415 0.00004 0.00000 -0.00001 0.00000 2.81415 R18 2.07982 0.00001 0.00000 0.00003 0.00003 2.07985 R19 2.64019 -0.00010 0.00000 -0.00003 -0.00001 2.64019 R20 2.07993 0.00000 0.00000 -0.00006 -0.00006 2.07987 R21 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R22 2.66252 0.00004 0.00000 0.00005 0.00005 2.66258 R23 2.30658 0.00002 0.00000 -0.00006 -0.00006 2.30653 R24 2.66236 0.00005 0.00000 0.00049 0.00050 2.66286 A1 1.98236 -0.00002 0.00000 -0.00054 -0.00068 1.98168 A2 1.92014 -0.00001 0.00000 0.00172 0.00176 1.92190 A3 1.87716 -0.00002 0.00000 -0.00217 -0.00213 1.87503 A4 1.91806 0.00003 0.00000 0.00094 0.00099 1.91904 A5 1.90395 0.00002 0.00000 -0.00042 -0.00038 1.90357 A6 1.85751 -0.00001 0.00000 0.00043 0.00042 1.85793 A7 1.65205 0.00002 0.00000 0.00592 0.00592 1.65797 A8 2.02810 0.00000 0.00000 0.00228 0.00229 2.03040 A9 2.09558 0.00000 0.00000 -0.00332 -0.00338 2.09221 A10 1.71250 -0.00003 0.00000 -0.00164 -0.00165 1.71085 A11 1.68658 0.00006 0.00000 0.00158 0.00159 1.68818 A12 2.09380 -0.00002 0.00000 -0.00119 -0.00117 2.09263 A13 2.02979 -0.00001 0.00000 -0.00107 -0.00104 2.02874 A14 2.09064 0.00001 0.00000 0.00291 0.00285 2.09349 A15 2.09417 0.00000 0.00000 -0.00023 -0.00021 2.09397 A16 1.98149 0.00001 0.00000 0.00075 0.00064 1.98214 A17 1.90405 -0.00001 0.00000 -0.00049 -0.00047 1.90358 A18 1.92139 0.00004 0.00000 -0.00012 -0.00007 1.92132 A19 1.87397 0.00002 0.00000 0.00221 0.00224 1.87621 A20 1.85903 -0.00002 0.00000 -0.00109 -0.00111 1.85792 A21 1.54561 -0.00002 0.00000 0.00148 0.00149 1.54710 A22 1.87447 0.00014 0.00000 0.00451 0.00452 1.87899 A23 1.75179 -0.00010 0.00000 -0.00598 -0.00597 1.74582 A24 2.20255 -0.00005 0.00000 -0.00299 -0.00299 2.19955 A25 2.10213 0.00000 0.00000 0.00228 0.00228 2.10441 A26 1.86710 0.00003 0.00000 0.00050 0.00050 1.86761 A27 2.20087 0.00000 0.00000 0.00076 0.00077 2.20163 A28 1.86760 -0.00002 0.00000 -0.00033 -0.00033 1.86727 A29 2.10403 0.00001 0.00000 -0.00062 -0.00062 2.10341 A30 2.10742 0.00001 0.00000 -0.00048 -0.00047 2.10695 A31 2.06278 -0.00003 0.00000 0.00026 0.00024 2.06302 A32 2.10028 0.00002 0.00000 0.00045 0.00046 2.10074 A33 2.06385 -0.00001 0.00000 -0.00061 -0.00064 2.06321 A34 2.10660 0.00002 0.00000 0.00077 0.00079 2.10739 A35 2.10028 -0.00002 0.00000 -0.00035 -0.00034 2.09994 A36 2.35197 0.00001 0.00000 0.00024 0.00024 2.35221 A37 1.90299 -0.00003 0.00000 -0.00043 -0.00044 1.90256 A38 2.02818 0.00002 0.00000 0.00019 0.00020 2.02838 A39 2.35193 0.00000 0.00000 0.00038 0.00038 2.35232 A40 1.90278 -0.00002 0.00000 -0.00017 -0.00017 1.90261 A41 2.02844 0.00002 0.00000 -0.00022 -0.00022 2.02822 A42 1.88427 0.00004 0.00000 0.00042 0.00042 1.88468 A43 3.90288 0.00005 0.00000 0.00063 0.00057 3.90345 A44 2.16015 -0.00002 0.00000 -0.00125 -0.00125 2.15890 D1 -1.20942 -0.00002 0.00000 0.01950 0.01950 -1.18992 D2 -2.97954 0.00000 0.00000 0.01787 0.01786 -2.96167 D3 0.54346 0.00006 0.00000 0.02428 0.02428 0.56774 D4 0.94878 0.00001 0.00000 0.02166 0.02165 0.97044 D5 -0.82134 0.00003 0.00000 0.02003 0.02002 -0.80132 D6 2.70166 0.00009 0.00000 0.02645 0.02643 2.72809 D7 2.96508 -0.00002 0.00000 0.02187 0.02189 2.98697 D8 1.19497 0.00000 0.00000 0.02024 0.02025 1.21522 D9 -1.56522 0.00006 0.00000 0.02666 0.02666 -1.53856 D10 0.02424 -0.00005 0.00000 -0.03039 -0.03039 -0.00614 D11 -2.06476 -0.00007 0.00000 -0.03333 -0.03331 -2.09808 D12 -2.13509 -0.00005 0.00000 -0.03297 -0.03296 -2.16805 D13 2.05909 -0.00007 0.00000 -0.03591 -0.03589 2.02320 D14 2.11780 -0.00007 0.00000 -0.03378 -0.03380 2.08399 D15 0.02879 -0.00009 0.00000 -0.03672 -0.03673 -0.00794 D16 -1.12999 0.00002 0.00000 0.00761 0.00759 -1.12240 D17 1.09835 -0.00001 0.00000 0.00592 0.00591 1.10426 D18 3.04645 0.00003 0.00000 0.00547 0.00545 3.05190 D19 0.91778 0.00002 0.00000 0.01087 0.01086 0.92865 D20 -3.13706 -0.00001 0.00000 0.00918 0.00918 -3.12787 D21 -1.18896 0.00003 0.00000 0.00873 0.00872 -1.18024 D22 3.04076 0.00000 0.00000 0.00964 0.00966 3.05041 D23 -1.01409 -0.00003 0.00000 0.00795 0.00798 -1.00611 D24 0.93401 0.00002 0.00000 0.00750 0.00752 0.94153 D25 -0.58408 -0.00004 0.00000 -0.00580 -0.00578 -0.58986 D26 2.72588 -0.00003 0.00000 -0.00448 -0.00447 2.72141 D27 1.14918 0.00002 0.00000 0.00140 0.00141 1.15058 D28 -1.82405 0.00003 0.00000 0.00272 0.00272 -1.82133 D29 2.95327 0.00001 0.00000 0.00013 0.00014 2.95340 D30 -0.01996 0.00003 0.00000 0.00145 0.00145 -0.01851 D31 2.95057 0.00001 0.00000 0.01772 0.01772 2.96829 D32 0.79042 0.00003 0.00000 0.01897 0.01897 0.80939 D33 -1.22657 0.00002 0.00000 0.01910 0.01909 -1.20748 D34 -0.58020 -0.00001 0.00000 0.02200 0.02201 -0.55818 D35 -2.74035 0.00000 0.00000 0.02325 0.02326 -2.71709 D36 1.52585 -0.00001 0.00000 0.02338 0.02338 1.54923 D37 -2.72101 0.00003 0.00000 -0.00187 -0.00189 -2.72289 D38 0.59069 0.00003 0.00000 -0.00344 -0.00346 0.58723 D39 0.01699 0.00001 0.00000 0.00241 0.00241 0.01940 D40 -2.95449 0.00000 0.00000 0.00085 0.00083 -2.95366 D41 -1.76463 -0.00007 0.00000 -0.00846 -0.00846 -1.77309 D42 1.86999 -0.00004 0.00000 -0.00783 -0.00783 1.86216 D43 0.00407 0.00000 0.00000 -0.00424 -0.00424 -0.00017 D44 -2.64450 0.00003 0.00000 -0.00361 -0.00362 -2.64812 D45 2.65050 -0.00003 0.00000 -0.00381 -0.00381 2.64669 D46 0.00193 0.00000 0.00000 -0.00318 -0.00318 -0.00125 D47 1.20111 -0.00008 0.00000 0.00050 0.00050 1.20162 D48 -1.95083 -0.00010 0.00000 0.00099 0.00099 -1.94984 D49 -0.44761 0.00000 0.00000 0.00184 0.00184 -0.44577 D50 2.68362 -0.00002 0.00000 0.00233 0.00233 2.68595 D51 -3.12827 0.00005 0.00000 0.00319 0.00319 -3.12507 D52 0.00297 0.00003 0.00000 0.00368 0.00368 0.00665 D53 3.12664 -0.00004 0.00000 0.00036 0.00036 3.12700 D54 -0.00623 -0.00002 0.00000 0.00170 0.00170 -0.00453 D55 0.44518 0.00000 0.00000 0.00047 0.00047 0.44565 D56 -2.68770 0.00001 0.00000 0.00182 0.00182 -2.68588 D57 0.00402 -0.00001 0.00000 -0.00447 -0.00447 -0.00045 D58 2.97788 -0.00003 0.00000 -0.00568 -0.00567 2.97221 D59 -2.96818 -0.00002 0.00000 -0.00594 -0.00595 -2.97414 D60 0.00567 -0.00003 0.00000 -0.00714 -0.00715 -0.00147 D61 -0.00688 -0.00004 0.00000 -0.00261 -0.00261 -0.00949 D62 3.12652 -0.00006 0.00000 -0.00222 -0.00222 3.12430 D63 0.00808 0.00004 0.00000 0.00062 0.00062 0.00870 D64 -3.12661 0.00005 0.00000 0.00168 0.00168 -3.12493 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.061324 0.001800 NO RMS Displacement 0.012915 0.001200 NO Predicted change in Energy=-1.285310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394986 0.940155 -0.528055 2 6 0 1.248421 1.498709 0.242886 3 6 0 1.495653 -1.194828 0.466333 4 6 0 2.530862 -0.571751 -0.406390 5 1 0 2.312002 1.231525 -1.608788 6 1 0 3.332790 1.426393 -0.137746 7 1 0 2.508391 -1.040510 -1.425926 8 1 0 3.537418 -0.816251 0.034841 9 6 0 -0.271266 0.598829 -1.001641 10 1 0 0.084120 1.211886 -1.833913 11 6 0 -0.143129 -0.799869 -0.888782 12 1 0 0.328534 -1.464829 -1.616732 13 1 0 1.445137 -2.295952 0.452611 14 1 0 0.998590 2.555194 0.051205 15 6 0 0.984910 -0.488100 1.552836 16 1 0 0.545084 -1.017785 2.411516 17 6 0 0.857413 0.898418 1.437620 18 1 0 0.314693 1.472056 2.204274 19 6 0 -1.491817 0.987048 -0.242093 20 6 0 -1.283727 -1.275612 -0.057896 21 8 0 -2.069508 2.039720 -0.023165 22 8 0 -1.664117 -2.366358 0.336241 23 8 0 -2.070362 -0.168812 0.318699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490283 0.000000 3 C 2.521064 2.714074 0.000000 4 C 1.522868 2.520520 1.490479 0.000000 5 H 1.122394 2.152043 3.295413 2.178409 0.000000 6 H 1.126164 2.120072 3.257420 2.169756 1.801096 7 H 2.177628 3.289390 2.151765 1.122360 2.287826 8 H 2.169554 3.262182 2.120922 1.125886 2.897679 9 C 2.729411 2.160574 2.914473 3.094592 2.728041 10 H 2.668183 2.398116 3.616051 3.347495 2.239314 11 C 3.098360 2.915569 2.162853 2.726714 3.266901 12 H 3.352519 3.617586 2.402962 2.666976 3.347317 13 H 3.512308 3.805540 1.102367 2.211232 4.176591 14 H 2.212197 1.102414 3.805531 3.512127 2.496544 15 C 2.891078 2.394330 1.393130 2.497105 3.835903 16 H 3.987072 3.395642 2.172248 3.476040 4.933989 17 C 2.495947 1.393064 2.394249 2.891747 3.392255 18 H 3.475076 2.172464 3.395199 3.987997 4.311211 19 C 3.897590 2.829471 3.766620 4.317267 4.049280 20 C 4.320139 3.768169 2.829539 3.894606 4.649760 21 O 4.625545 3.372259 4.838624 5.303777 4.729166 22 O 5.306256 4.840489 3.372469 4.622766 5.704159 23 O 4.678261 3.714928 3.713619 4.675401 4.988112 6 7 8 9 10 6 H 0.000000 7 H 2.902524 0.000000 8 H 2.258564 1.800840 0.000000 9 C 3.797419 3.254834 4.193187 0.000000 10 H 3.671083 3.334190 4.419371 1.093076 0.000000 11 C 4.195511 2.716062 3.794703 1.409082 2.234294 12 H 4.424038 2.228952 3.666780 2.235348 2.696610 13 H 4.215163 2.497107 2.596475 3.666148 4.402895 14 H 2.599689 4.170192 4.220492 2.558980 2.488856 15 C 3.469278 3.391043 2.987857 3.047088 3.895054 16 H 4.499339 4.310574 3.826652 3.863872 4.817425 17 C 2.981279 3.832109 3.477111 2.704379 3.376267 18 H 3.820478 4.929873 4.508741 3.373984 4.053124 19 C 4.845694 4.638331 5.349933 1.489085 2.251227 20 C 5.349713 4.038185 4.843867 2.330078 3.348565 21 O 5.438210 5.693216 6.292659 2.503449 2.932956 22 O 6.291161 4.719420 5.435958 3.538686 4.535387 23 O 5.652174 4.976801 5.652163 2.359940 3.343929 11 12 13 14 15 11 C 0.000000 12 H 1.092955 0.000000 13 H 2.561286 2.493942 0.000000 14 H 3.666544 4.403586 4.888163 0.000000 15 C 2.707613 3.380975 2.165786 3.393629 0.000000 16 H 3.378326 4.058759 2.506215 4.306148 1.100611 17 C 3.049165 3.897912 3.394062 2.164944 1.397126 18 H 3.865002 4.819292 4.306287 2.505316 2.171583 19 C 2.330287 3.348882 4.459417 2.957572 3.395881 20 C 1.489183 2.250591 2.957771 4.460487 2.891599 21 O 3.538854 4.535628 5.601530 3.111988 4.266512 22 O 2.503592 2.932153 3.112227 5.602939 3.467751 23 O 2.360184 3.343689 4.111130 4.112204 3.310547 16 17 18 19 20 16 H 0.000000 17 C 2.172063 0.000000 18 H 2.509052 1.100620 0.000000 19 C 3.899995 2.889321 3.079517 0.000000 20 C 3.083670 3.398155 3.901544 2.279662 0.000000 21 O 4.702351 3.464583 3.311819 1.220563 3.407357 22 O 3.317526 4.269650 4.705174 3.407270 1.220561 23 O 3.455603 3.311016 3.454899 1.408976 1.409122 21 22 23 21 O 0.000000 22 O 4.439261 0.000000 23 O 2.234834 2.234850 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 2.404094 0.758708 -0.514131 2 6 0 1.304090 1.356605 0.294234 3 6 0 1.301206 -1.357463 0.299024 4 6 0 2.399636 -0.764153 -0.515202 5 1 0 2.361305 1.142594 -1.567965 6 1 0 3.377601 1.123436 -0.081116 7 1 0 2.346838 -1.145186 -1.569582 8 1 0 3.374152 -1.135105 -0.090545 9 6 0 -0.276218 0.703773 -1.026567 10 1 0 0.143878 1.346520 -1.804519 11 6 0 -0.277922 -0.705308 -1.027242 12 1 0 0.139804 -1.350087 -1.804619 13 1 0 1.150372 -2.444548 0.195544 14 1 0 1.154284 2.443608 0.187937 15 6 0 0.844011 -0.696513 1.436973 16 1 0 0.347137 -1.250862 2.247626 17 6 0 0.845266 0.700610 1.434313 18 1 0 0.347964 1.258184 2.242499 19 6 0 -1.465332 1.140350 -0.243763 20 6 0 -1.467306 -1.139311 -0.243232 21 8 0 -1.946961 2.220702 0.057316 22 8 0 -1.950637 -2.218558 0.059069 23 8 0 -2.153962 0.001313 0.218401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578479 0.8585515 0.6511954 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 468.6564226728 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001025 0.000038 0.001101 Ang= -0.17 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) = -0.515022451888E-01 A.U. after 14 cycles NFock= 13 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 0.000084767 0.000082750 -0.000056588 2 6 -0.000277597 0.000200330 -0.000162754 3 6 -0.000172827 -0.000112540 -0.000364624 4 6 -0.000011775 0.000040864 -0.000089222 5 1 -0.000053802 -0.000000080 0.000006917 6 1 0.000009279 0.000024551 -0.000042038 7 1 0.000031687 -0.000117244 -0.000037412 8 1 0.000093283 -0.000062979 0.000071062 9 6 0.000370484 -0.000226478 -0.000219955 10 1 -0.000098218 0.000031313 0.000057410 11 6 0.000074325 0.000270182 0.000422412 12 1 0.000029891 0.000043889 0.000097728 13 1 -0.000016729 -0.000004321 0.000010226 14 1 0.000091602 0.000005599 -0.000093934 15 6 0.000079729 0.000119916 0.000074647 16 1 -0.000033732 0.000026691 0.000000594 17 6 -0.000143342 -0.000348118 0.000400417 18 1 -0.000000735 0.000031262 0.000004630 19 6 -0.000013383 -0.000160560 0.000021151 20 6 -0.000046469 0.000168671 -0.000108605 21 8 -0.000007364 0.000023476 -0.000002704 22 8 0.000001042 -0.000008409 0.000001877 23 8 0.000009881 -0.000028768 0.000008765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422412 RMS 0.000138574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444429 RMS 0.000117301 Search for a saddle point. Step number 47 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 32 33 34 35 36 37 38 39 40 42 43 44 45 46 47 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 0 Eigenvalues --- -0.17172 0.00169 0.00586 0.00885 0.01085 Eigenvalues --- 0.01137 0.01324 0.01431 0.02168 0.02302 Eigenvalues --- 0.02762 0.03049 0.03387 0.03636 0.03700 Eigenvalues --- 0.03889 0.04238 0.04466 0.04958 0.05230 Eigenvalues --- 0.05929 0.06375 0.07049 0.07812 0.08382 Eigenvalues --- 0.08830 0.09712 0.10162 0.10613 0.10899 Eigenvalues --- 0.11872 0.13106 0.14399 0.16675 0.17096 Eigenvalues --- 0.18553 0.20795 0.25609 0.26367 0.28492 Eigenvalues --- 0.30028 0.30606 0.31348 0.31602 0.32238 Eigenvalues --- 0.32632 0.32701 0.35587 0.36049 0.36761 Eigenvalues --- 0.37608 0.39755 0.40720 0.42235 0.43677 Eigenvalues --- 0.47088 0.50269 0.54985 0.60763 0.68130 Eigenvalues --- 0.81639 1.19047 1.20401 Eigenvectors required to have negative eigenvalues: R5 D34 D38 D1 D45 1 0.60071 0.17900 -0.17825 -0.17386 0.17024 D27 D55 R7 D56 D35 1 0.15581 -0.15451 -0.15370 -0.15280 0.15069 RFO step: Lambda0=2.794909616D-06 Lambda=-8.30060201D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242829 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81623 0.00014 0.00000 0.00041 0.00041 2.81663 R2 2.87780 0.00012 0.00000 0.00025 0.00024 2.87805 R3 2.12102 0.00000 0.00000 0.00005 0.00005 2.12107 R4 2.12814 0.00000 0.00000 -0.00009 -0.00009 2.12806 R5 4.08289 -0.00043 0.00000 0.00357 0.00357 4.08646 R6 2.08326 0.00000 0.00000 -0.00009 -0.00009 2.08317 R7 2.63251 0.00036 0.00000 0.00011 0.00011 2.63262 R8 2.81660 0.00004 0.00000 0.00009 0.00009 2.81669 R9 2.08317 0.00000 0.00000 0.00002 0.00002 2.08319 R10 2.63264 0.00025 0.00000 0.00000 0.00000 2.63263 R11 2.12095 0.00008 0.00000 0.00023 0.00023 2.12118 R12 2.12762 0.00012 0.00000 0.00052 0.00052 2.12814 R13 2.06561 -0.00006 0.00000 -0.00033 -0.00033 2.06529 R14 2.66278 -0.00029 0.00000 -0.00122 -0.00122 2.66156 R15 2.81396 0.00003 0.00000 0.00035 0.00035 2.81431 R16 2.06539 -0.00008 0.00000 -0.00004 -0.00004 2.06535 R17 2.81415 -0.00004 0.00000 0.00016 0.00016 2.81431 R18 2.07985 0.00000 0.00000 0.00003 0.00003 2.07989 R19 2.64019 -0.00004 0.00000 0.00015 0.00015 2.64033 R20 2.07987 0.00002 0.00000 0.00002 0.00002 2.07989 R21 2.30653 0.00002 0.00000 0.00002 0.00002 2.30655 R22 2.66258 -0.00009 0.00000 -0.00002 -0.00002 2.66256 R23 2.30653 0.00001 0.00000 0.00002 0.00002 2.30654 R24 2.66286 -0.00012 0.00000 -0.00036 -0.00036 2.66249 A1 1.98168 0.00001 0.00000 0.00033 0.00032 1.98200 A2 1.92190 0.00000 0.00000 -0.00062 -0.00062 1.92128 A3 1.87503 -0.00003 0.00000 0.00040 0.00040 1.87544 A4 1.91904 -0.00008 0.00000 -0.00012 -0.00012 1.91892 A5 1.90357 0.00010 0.00000 0.00011 0.00011 1.90368 A6 1.85793 0.00000 0.00000 -0.00010 -0.00010 1.85783 A7 1.65797 -0.00019 0.00000 -0.00294 -0.00294 1.65503 A8 2.03040 -0.00012 0.00000 -0.00160 -0.00160 2.02880 A9 2.09221 0.00006 0.00000 0.00084 0.00084 2.09304 A10 1.71085 0.00024 0.00000 0.00033 0.00032 1.71117 A11 1.68818 -0.00015 0.00000 0.00051 0.00051 1.68869 A12 2.09263 0.00009 0.00000 0.00155 0.00155 2.09418 A13 2.02874 0.00000 0.00000 0.00038 0.00038 2.02912 A14 2.09349 0.00002 0.00000 -0.00029 -0.00029 2.09320 A15 2.09397 -0.00004 0.00000 -0.00017 -0.00017 2.09380 A16 1.98214 -0.00005 0.00000 -0.00015 -0.00015 1.98198 A17 1.90358 0.00005 0.00000 0.00020 0.00020 1.90378 A18 1.92132 -0.00003 0.00000 -0.00015 -0.00015 1.92117 A19 1.87621 0.00003 0.00000 -0.00078 -0.00078 1.87543 A20 1.85792 -0.00006 0.00000 -0.00018 -0.00018 1.85774 A21 1.54710 0.00011 0.00000 -0.00061 -0.00061 1.54648 A22 1.87899 -0.00044 0.00000 -0.00135 -0.00135 1.87763 A23 1.74582 0.00023 0.00000 -0.00040 -0.00040 1.74542 A24 2.19955 0.00016 0.00000 0.00265 0.00265 2.20220 A25 2.10441 -0.00008 0.00000 -0.00132 -0.00132 2.10309 A26 1.86761 -0.00003 0.00000 -0.00020 -0.00020 1.86740 A27 2.20163 0.00000 0.00000 0.00002 0.00002 2.20166 A28 1.86727 0.00002 0.00000 0.00025 0.00025 1.86752 A29 2.10341 -0.00004 0.00000 -0.00009 -0.00009 2.10331 A30 2.10695 -0.00002 0.00000 0.00020 0.00020 2.10714 A31 2.06302 0.00009 0.00000 0.00029 0.00029 2.06331 A32 2.10074 -0.00008 0.00000 -0.00065 -0.00065 2.10008 A33 2.06321 -0.00016 0.00000 -0.00001 -0.00001 2.06320 A34 2.10739 0.00006 0.00000 -0.00019 -0.00019 2.10720 A35 2.09994 0.00009 0.00000 0.00028 0.00028 2.10022 A36 2.35221 -0.00004 0.00000 -0.00021 -0.00021 2.35200 A37 1.90256 0.00006 0.00000 0.00024 0.00024 1.90280 A38 2.02838 -0.00002 0.00000 -0.00003 -0.00003 2.02835 A39 2.35232 -0.00004 0.00000 -0.00036 -0.00036 2.35196 A40 1.90261 0.00007 0.00000 0.00013 0.00013 1.90274 A41 2.02822 -0.00003 0.00000 0.00023 0.00023 2.02845 A42 1.88468 -0.00011 0.00000 -0.00041 -0.00041 1.88427 A43 3.90345 -0.00007 0.00000 -0.00030 -0.00030 3.90315 A44 2.15890 0.00002 0.00000 0.00111 0.00111 2.16001 D1 -1.18992 0.00027 0.00000 -0.00398 -0.00398 -1.19390 D2 -2.96167 0.00012 0.00000 -0.00251 -0.00251 -2.96418 D3 0.56774 0.00000 0.00000 -0.00498 -0.00498 0.56275 D4 0.97044 0.00018 0.00000 -0.00438 -0.00438 0.96605 D5 -0.80132 0.00002 0.00000 -0.00291 -0.00291 -0.80423 D6 2.72809 -0.00010 0.00000 -0.00539 -0.00539 2.72270 D7 2.98697 0.00016 0.00000 -0.00460 -0.00460 2.98237 D8 1.21522 0.00001 0.00000 -0.00313 -0.00313 1.21208 D9 -1.53856 -0.00011 0.00000 -0.00561 -0.00561 -1.54417 D10 -0.00614 0.00004 0.00000 0.00529 0.00529 -0.00086 D11 -2.09808 0.00001 0.00000 0.00624 0.00624 -2.09184 D12 -2.16805 0.00010 0.00000 0.00596 0.00596 -2.16209 D13 2.02320 0.00007 0.00000 0.00691 0.00692 2.03011 D14 2.08399 0.00009 0.00000 0.00609 0.00609 2.09008 D15 -0.00794 0.00005 0.00000 0.00704 0.00704 -0.00090 D16 -1.12240 0.00005 0.00000 0.00061 0.00060 -1.12180 D17 1.10426 0.00017 0.00000 0.00291 0.00291 1.10718 D18 3.05190 0.00009 0.00000 0.00210 0.00210 3.05400 D19 0.92865 -0.00007 0.00000 -0.00158 -0.00158 0.92707 D20 -3.12787 0.00005 0.00000 0.00073 0.00073 -3.12714 D21 -1.18024 -0.00003 0.00000 -0.00008 -0.00008 -1.18032 D22 3.05041 0.00005 0.00000 0.00022 0.00022 3.05063 D23 -1.00611 0.00017 0.00000 0.00253 0.00253 -1.00358 D24 0.94153 0.00009 0.00000 0.00171 0.00171 0.94324 D25 -0.58986 0.00003 0.00000 0.00205 0.00205 -0.58782 D26 2.72141 0.00008 0.00000 0.00149 0.00149 2.72290 D27 1.15058 -0.00027 0.00000 -0.00091 -0.00091 1.14967 D28 -1.82133 -0.00021 0.00000 -0.00147 -0.00147 -1.82280 D29 2.95340 -0.00005 0.00000 0.00019 0.00019 2.95359 D30 -0.01851 0.00001 0.00000 -0.00037 -0.00037 -0.01888 D31 2.96829 -0.00001 0.00000 -0.00294 -0.00294 2.96535 D32 0.80939 -0.00003 0.00000 -0.00405 -0.00405 0.80534 D33 -1.20748 0.00003 0.00000 -0.00333 -0.00333 -1.21081 D34 -0.55818 -0.00005 0.00000 -0.00321 -0.00321 -0.56139 D35 -2.71709 -0.00007 0.00000 -0.00432 -0.00432 -2.72140 D36 1.54923 -0.00001 0.00000 -0.00360 -0.00360 1.54563 D37 -2.72289 -0.00001 0.00000 -0.00096 -0.00096 -2.72385 D38 0.58723 0.00007 0.00000 0.00022 0.00022 0.58745 D39 0.01940 -0.00004 0.00000 -0.00112 -0.00112 0.01829 D40 -2.95366 0.00004 0.00000 0.00006 0.00006 -2.95360 D41 -1.77309 0.00011 0.00000 0.00051 0.00051 -1.77257 D42 1.86216 0.00017 0.00000 0.00016 0.00016 1.86232 D43 -0.00017 -0.00003 0.00000 -0.00014 -0.00014 -0.00031 D44 -2.64812 0.00004 0.00000 -0.00049 -0.00049 -2.64861 D45 2.64669 0.00005 0.00000 0.00161 0.00161 2.64830 D46 -0.00125 0.00011 0.00000 0.00126 0.00126 0.00000 D47 1.20162 0.00025 0.00000 0.00126 0.00126 1.20288 D48 -1.94984 0.00028 0.00000 0.00073 0.00073 -1.94912 D49 -0.44577 0.00000 0.00000 0.00252 0.00252 -0.44326 D50 2.68595 0.00003 0.00000 0.00199 0.00199 2.68794 D51 -3.12507 -0.00015 0.00000 -0.00044 -0.00044 -3.12551 D52 0.00665 -0.00012 0.00000 -0.00097 -0.00097 0.00568 D53 3.12700 -0.00004 0.00000 -0.00103 -0.00103 3.12597 D54 -0.00453 -0.00007 0.00000 -0.00115 -0.00115 -0.00568 D55 0.44565 0.00001 0.00000 -0.00139 -0.00139 0.44426 D56 -2.68588 -0.00002 0.00000 -0.00151 -0.00151 -2.68739 D57 -0.00045 -0.00004 0.00000 0.00039 0.00039 -0.00006 D58 2.97221 -0.00010 0.00000 0.00090 0.00090 2.97311 D59 -2.97414 0.00003 0.00000 0.00148 0.00148 -2.97266 D60 -0.00147 -0.00003 0.00000 0.00199 0.00199 0.00052 D61 -0.00949 0.00008 0.00000 0.00025 0.00025 -0.00924 D62 3.12430 0.00011 0.00000 -0.00017 -0.00017 3.12412 D63 0.00870 -0.00001 0.00000 0.00054 0.00054 0.00924 D64 -3.12493 -0.00003 0.00000 0.00044 0.00044 -3.12448 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.012487 0.001800 NO RMS Displacement 0.002429 0.001200 NO Predicted change in Energy=-2.753214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393402 0.940210 -0.529266 2 6 0 1.248791 1.498731 0.245010 3 6 0 1.496266 -1.195466 0.465674 4 6 0 2.531875 -0.571461 -0.405995 5 1 0 2.305394 1.229777 -1.610116 6 1 0 3.332173 1.428375 -0.143849 7 1 0 2.512545 -1.042225 -1.424802 8 1 0 3.537957 -0.813943 0.038124 9 6 0 -0.271127 0.598667 -1.002379 10 1 0 0.084828 1.212942 -1.833281 11 6 0 -0.142962 -0.799202 -0.887387 12 1 0 0.330295 -1.465066 -1.613444 13 1 0 1.445442 -2.296575 0.451060 14 1 0 0.999928 2.555371 0.053199 15 6 0 0.985542 -0.489673 1.552792 16 1 0 0.544514 -1.019876 2.410558 17 6 0 0.858116 0.897067 1.439232 18 1 0 0.316166 1.470183 2.206837 19 6 0 -1.492224 0.987684 -0.243753 20 6 0 -1.284783 -1.274374 -0.057702 21 8 0 -2.069893 2.040695 -0.026357 22 8 0 -1.665539 -2.365063 0.336270 23 8 0 -2.071632 -0.167502 0.317512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490498 0.000000 3 C 2.521086 2.714523 0.000000 4 C 1.522997 2.521072 1.490529 0.000000 5 H 1.122422 2.151799 3.293235 2.178453 0.000000 6 H 1.126118 2.120529 3.259850 2.169918 1.801015 7 H 2.178584 3.292689 2.151791 1.122479 2.288939 8 H 2.170021 3.260604 2.120580 1.126162 2.900465 9 C 2.727673 2.162463 2.915093 3.095430 2.721416 10 H 2.665399 2.399120 3.616322 3.348026 2.231815 11 C 3.096280 2.915441 2.162144 2.727335 3.260911 12 H 3.349210 3.616846 2.398938 2.665223 3.341138 13 H 3.512328 3.805979 1.102378 2.211538 4.174102 14 H 2.211285 1.102367 3.805952 3.512094 2.495608 15 C 2.891644 2.394440 1.393129 2.496935 3.834385 16 H 3.987843 3.395436 2.172381 3.476155 4.932288 17 C 2.496788 1.393123 2.394524 2.891869 3.391730 18 H 3.475923 2.172411 3.395581 3.988053 4.310911 19 C 3.896391 2.830763 3.768355 4.318637 4.043199 20 C 4.319236 3.768387 2.830968 3.896443 4.644366 21 O 4.624391 3.373579 4.840695 5.305069 4.723243 22 O 5.305562 4.840511 3.373679 4.624527 5.699088 23 O 4.677669 3.715750 3.715987 4.677491 4.982620 6 7 8 9 10 6 H 0.000000 7 H 2.901120 0.000000 8 H 2.259083 1.801038 0.000000 9 C 3.795953 3.258802 4.193713 0.000000 10 H 3.666857 3.338629 4.419787 1.092903 0.000000 11 C 4.194224 2.720219 3.795517 1.408434 2.235023 12 H 4.420745 2.230828 3.666161 2.234748 2.698205 13 H 4.217693 2.496190 2.597563 3.666268 4.402976 14 H 2.597752 4.173152 4.218305 2.560960 2.489645 15 C 3.473353 3.391625 2.985664 3.048377 3.895597 16 H 4.504440 4.310874 3.825121 3.864336 4.817361 17 C 2.984861 3.834146 3.474508 2.706602 3.377438 18 H 3.824104 4.932046 4.505605 3.376910 4.054903 19 C 4.845513 4.642583 5.350517 1.489270 2.250429 20 C 5.350566 4.042592 4.845616 2.329848 3.348919 21 O 5.437928 5.697261 6.292941 2.503523 2.931377 22 O 6.292680 4.723099 5.437944 3.538370 4.535731 23 O 5.653387 4.981513 5.653621 2.360285 3.343928 11 12 13 14 15 11 C 0.000000 12 H 1.092934 0.000000 13 H 2.560584 2.489405 0.000000 14 H 3.666615 4.403410 4.888575 0.000000 15 C 2.706253 3.377246 2.165691 3.394302 0.000000 16 H 3.376058 4.054218 2.506245 4.306616 1.100629 17 C 3.048383 3.895779 3.394228 2.165911 1.397205 18 H 3.864600 4.817720 4.306563 2.506655 2.171837 19 C 2.329750 3.348673 4.460830 2.959163 3.398454 20 C 1.489268 2.250594 2.959368 4.460846 2.892027 21 O 3.538284 4.535428 5.603340 3.113683 4.269914 22 O 2.503497 2.931678 3.113851 5.603170 3.467744 23 O 2.360211 3.343877 4.113465 4.113196 3.313009 16 17 18 19 20 16 H 0.000000 17 C 2.171749 0.000000 18 H 2.508793 1.100631 0.000000 19 C 3.901791 2.892187 3.083581 0.000000 20 C 3.082759 3.398232 3.901764 2.279156 0.000000 21 O 4.705399 3.468296 3.317517 1.220572 3.406914 22 O 3.316102 4.269292 4.704816 3.406960 1.220571 23 O 3.457109 3.312851 3.457331 1.408967 1.408930 21 22 23 21 O 0.000000 22 O 4.439111 0.000000 23 O 2.234812 2.234846 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 2.401748 0.761616 -0.515364 2 6 0 1.303416 1.357124 0.297422 3 6 0 1.303390 -1.357399 0.296585 4 6 0 2.401360 -0.761381 -0.516373 5 1 0 2.352964 1.145226 -1.569069 6 1 0 3.376281 1.129070 -0.087106 7 1 0 2.351414 -1.143713 -1.570549 8 1 0 3.376097 -1.130012 -0.089477 9 6 0 -0.277041 0.704189 -1.026238 10 1 0 0.142754 1.349193 -1.802240 11 6 0 -0.277295 -0.704246 -1.026173 12 1 0 0.142204 -1.349012 -1.802576 13 1 0 1.153274 -2.444407 0.191159 14 1 0 1.153485 2.444167 0.192199 15 6 0 0.845972 -0.699048 1.435950 16 1 0 0.348755 -1.255047 2.245286 17 6 0 0.845937 0.698157 1.436398 18 1 0 0.349150 1.253746 2.246282 19 6 0 -1.466701 1.139718 -0.243327 20 6 0 -1.467069 -1.139438 -0.243252 21 8 0 -1.949181 2.219748 0.057576 22 8 0 -1.949577 -2.219362 0.057981 23 8 0 -2.154826 0.000244 0.218483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577728 0.8581694 0.6510081 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 468.6275074391 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000463 -0.000118 -0.000371 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) = -0.515046915726E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000024139 -0.000057523 0.000002283 2 6 -0.000029093 -0.000022319 0.000041871 3 6 -0.000056440 0.000031797 0.000047064 4 6 0.000030792 -0.000011486 0.000023413 5 1 0.000009771 -0.000002363 -0.000002582 6 1 0.000001028 0.000006143 -0.000008633 7 1 0.000014346 0.000027159 0.000024567 8 1 -0.000022217 0.000011070 -0.000019544 9 6 -0.000058609 0.000079200 0.000080514 10 1 0.000004211 -0.000023163 -0.000029924 11 6 0.000005221 -0.000052363 -0.000015504 12 1 -0.000018232 -0.000008435 -0.000010047 13 1 0.000010504 0.000006524 0.000001232 14 1 -0.000020061 -0.000002700 0.000029147 15 6 0.000028075 -0.000042236 -0.000052836 16 1 0.000010897 -0.000006495 0.000003738 17 6 0.000050244 0.000060863 -0.000063038 18 1 -0.000012535 -0.000005602 -0.000013736 19 6 -0.000015453 0.000021029 -0.000027273 20 6 0.000026601 -0.000016297 -0.000000377 21 8 0.000009194 0.000000461 0.000005664 22 8 -0.000005220 0.000002537 -0.000006009 23 8 0.000012837 0.000004199 -0.000009988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080514 RMS 0.000029329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088188 RMS 0.000018166 Search for a saddle point. Step number 48 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 32 33 34 35 36 37 38 39 40 42 44 45 46 47 48 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 0 0 Eigenvalues --- -0.16753 0.00138 0.00576 0.00889 0.01049 Eigenvalues --- 0.01237 0.01338 0.01477 0.02172 0.02270 Eigenvalues --- 0.02718 0.03044 0.03433 0.03638 0.03818 Eigenvalues --- 0.03932 0.04234 0.04447 0.04926 0.05288 Eigenvalues --- 0.06074 0.06350 0.07055 0.07856 0.08383 Eigenvalues --- 0.08835 0.09735 0.10172 0.10674 0.10892 Eigenvalues --- 0.11869 0.13096 0.14382 0.16701 0.17094 Eigenvalues --- 0.18586 0.20815 0.25573 0.26379 0.28537 Eigenvalues --- 0.30063 0.30640 0.31349 0.31603 0.32239 Eigenvalues --- 0.32630 0.32719 0.35598 0.35961 0.36748 Eigenvalues --- 0.37588 0.39744 0.40717 0.42232 0.43700 Eigenvalues --- 0.47024 0.50337 0.55068 0.60764 0.68153 Eigenvalues --- 0.81712 1.19046 1.20400 Eigenvectors required to have negative eigenvalues: R5 D1 D38 D34 D45 1 0.60473 -0.17751 -0.17367 0.17352 0.16860 D55 R7 D27 D56 D44 1 -0.16113 -0.16098 0.15935 -0.15420 -0.15103 RFO step: Lambda0=1.416903886D-08 Lambda=-2.47174660D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057898 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81663 0.00004 0.00000 0.00009 0.00009 2.81672 R2 2.87805 -0.00003 0.00000 -0.00007 -0.00007 2.87797 R3 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 R4 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R5 4.08646 0.00003 0.00000 -0.00012 -0.00012 4.08634 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.63262 -0.00009 0.00000 -0.00014 -0.00014 2.63248 R8 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R9 2.08319 -0.00001 0.00000 -0.00003 -0.00003 2.08317 R10 2.63263 -0.00007 0.00000 -0.00015 -0.00015 2.63248 R11 2.12118 -0.00003 0.00000 -0.00012 -0.00012 2.12106 R12 2.12814 -0.00003 0.00000 -0.00011 -0.00011 2.12803 R13 2.06529 0.00001 0.00000 0.00005 0.00005 2.06534 R14 2.66156 0.00005 0.00000 0.00014 0.00014 2.66170 R15 2.81431 -0.00002 0.00000 -0.00009 -0.00009 2.81422 R16 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R17 2.81431 -0.00002 0.00000 -0.00009 -0.00009 2.81422 R18 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R19 2.64033 0.00002 0.00000 0.00005 0.00005 2.64039 R20 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07989 R21 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R22 2.66256 0.00000 0.00000 -0.00002 -0.00002 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66249 0.00001 0.00000 0.00005 0.00005 2.66254 A1 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A2 1.92128 0.00001 0.00000 0.00003 0.00003 1.92131 A3 1.87544 0.00000 0.00000 0.00004 0.00004 1.87547 A4 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A5 1.90368 -0.00001 0.00000 0.00009 0.00009 1.90377 A6 1.85783 -0.00001 0.00000 -0.00013 -0.00013 1.85770 A7 1.65503 0.00005 0.00000 0.00012 0.00012 1.65515 A8 2.02880 0.00002 0.00000 0.00031 0.00031 2.02911 A9 2.09304 -0.00002 0.00000 0.00001 0.00001 2.09305 A10 1.71117 -0.00003 0.00000 -0.00007 -0.00007 1.71110 A11 1.68869 0.00000 0.00000 -0.00010 -0.00010 1.68859 A12 2.09418 0.00000 0.00000 -0.00030 -0.00030 2.09388 A13 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A14 2.09320 -0.00001 0.00000 -0.00021 -0.00021 2.09299 A15 2.09380 0.00001 0.00000 0.00014 0.00014 2.09394 A16 1.98198 0.00000 0.00000 0.00002 0.00002 1.98200 A17 1.90378 0.00000 0.00000 -0.00004 -0.00004 1.90374 A18 1.92117 0.00002 0.00000 0.00015 0.00015 1.92132 A19 1.87543 0.00001 0.00000 0.00006 0.00006 1.87548 A20 1.85774 -0.00001 0.00000 -0.00002 -0.00002 1.85772 A21 1.54648 0.00000 0.00000 0.00018 0.00018 1.54666 A22 1.87763 0.00003 0.00000 -0.00008 -0.00008 1.87755 A23 1.74542 -0.00002 0.00000 0.00039 0.00039 1.74581 A24 2.20220 -0.00002 0.00000 -0.00049 -0.00049 2.20171 A25 2.10309 0.00001 0.00000 0.00020 0.00020 2.10328 A26 1.86740 0.00001 0.00000 0.00007 0.00007 1.86747 A27 2.20166 0.00001 0.00000 0.00004 0.00004 2.20170 A28 1.86752 -0.00001 0.00000 -0.00005 -0.00005 1.86747 A29 2.10331 0.00000 0.00000 -0.00002 -0.00002 2.10329 A30 2.10714 -0.00001 0.00000 0.00001 0.00001 2.10715 A31 2.06331 0.00001 0.00000 -0.00005 -0.00005 2.06326 A32 2.10008 0.00000 0.00000 0.00005 0.00005 2.10014 A33 2.06320 0.00001 0.00000 0.00008 0.00008 2.06328 A34 2.10720 -0.00001 0.00000 -0.00003 -0.00003 2.10716 A35 2.10022 0.00000 0.00000 -0.00008 -0.00008 2.10014 A36 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A37 1.90280 -0.00002 0.00000 -0.00007 -0.00007 1.90272 A38 2.02835 0.00001 0.00000 0.00005 0.00005 2.02839 A39 2.35196 0.00001 0.00000 0.00008 0.00008 2.35203 A40 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A41 2.02845 0.00000 0.00000 -0.00006 -0.00006 2.02839 A42 1.88427 0.00002 0.00000 0.00007 0.00007 1.88434 A43 3.90315 0.00002 0.00000 0.00017 0.00017 3.90332 A44 2.16001 -0.00001 0.00000 -0.00009 -0.00009 2.15993 D1 -1.19390 -0.00002 0.00000 -0.00078 -0.00078 -1.19468 D2 -2.96418 -0.00002 0.00000 -0.00082 -0.00082 -2.96500 D3 0.56275 0.00000 0.00000 -0.00082 -0.00082 0.56193 D4 0.96605 -0.00001 0.00000 -0.00080 -0.00080 0.96526 D5 -0.80423 -0.00001 0.00000 -0.00083 -0.00083 -0.80506 D6 2.72270 0.00001 0.00000 -0.00084 -0.00084 2.72187 D7 2.98237 -0.00002 0.00000 -0.00092 -0.00092 2.98145 D8 1.21208 -0.00001 0.00000 -0.00095 -0.00095 1.21113 D9 -1.54417 0.00001 0.00000 -0.00096 -0.00096 -1.54512 D10 -0.00086 0.00001 0.00000 0.00124 0.00124 0.00038 D11 -2.09184 0.00000 0.00000 0.00119 0.00119 -2.09065 D12 -2.16209 0.00000 0.00000 0.00123 0.00123 -2.16086 D13 2.03011 -0.00001 0.00000 0.00117 0.00117 2.03129 D14 2.09008 0.00000 0.00000 0.00135 0.00135 2.09143 D15 -0.00090 0.00000 0.00000 0.00129 0.00129 0.00039 D16 -1.12180 0.00000 0.00000 -0.00010 -0.00010 -1.12190 D17 1.10718 -0.00002 0.00000 -0.00057 -0.00057 1.10661 D18 3.05400 -0.00001 0.00000 -0.00036 -0.00036 3.05364 D19 0.92707 0.00002 0.00000 0.00023 0.00023 0.92730 D20 -3.12714 0.00000 0.00000 -0.00024 -0.00024 -3.12738 D21 -1.18032 0.00002 0.00000 -0.00003 -0.00003 -1.18035 D22 3.05063 0.00001 0.00000 -0.00012 -0.00012 3.05051 D23 -1.00358 -0.00001 0.00000 -0.00059 -0.00059 -1.00417 D24 0.94324 0.00000 0.00000 -0.00038 -0.00038 0.94286 D25 -0.58782 -0.00001 0.00000 0.00004 0.00004 -0.58777 D26 2.72290 -0.00001 0.00000 0.00028 0.00028 2.72318 D27 1.14967 0.00004 0.00000 0.00013 0.00013 1.14980 D28 -1.82280 0.00005 0.00000 0.00037 0.00037 -1.82243 D29 2.95359 0.00000 0.00000 -0.00010 -0.00010 2.95349 D30 -0.01888 0.00000 0.00000 0.00014 0.00014 -0.01874 D31 2.96535 0.00000 0.00000 -0.00079 -0.00079 2.96457 D32 0.80534 0.00001 0.00000 -0.00070 -0.00070 0.80464 D33 -1.21081 0.00000 0.00000 -0.00078 -0.00078 -1.21160 D34 -0.56139 -0.00001 0.00000 -0.00110 -0.00110 -0.56249 D35 -2.72140 0.00000 0.00000 -0.00101 -0.00101 -2.72241 D36 1.54563 -0.00001 0.00000 -0.00110 -0.00110 1.54453 D37 -2.72385 0.00002 0.00000 0.00044 0.00044 -2.72341 D38 0.58745 0.00001 0.00000 0.00035 0.00035 0.58779 D39 0.01829 0.00000 0.00000 0.00007 0.00007 0.01836 D40 -2.95360 -0.00001 0.00000 -0.00003 -0.00003 -2.95362 D41 -1.77257 -0.00002 0.00000 0.00032 0.00032 -1.77225 D42 1.86232 -0.00001 0.00000 0.00039 0.00039 1.86270 D43 -0.00031 0.00000 0.00000 0.00027 0.00027 -0.00005 D44 -2.64861 0.00001 0.00000 0.00033 0.00033 -2.64828 D45 2.64830 -0.00002 0.00000 -0.00011 -0.00011 2.64819 D46 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 D47 1.20288 -0.00002 0.00000 -0.00018 -0.00018 1.20269 D48 -1.94912 -0.00002 0.00000 -0.00003 -0.00003 -1.94915 D49 -0.44326 -0.00001 0.00000 -0.00067 -0.00067 -0.44393 D50 2.68794 -0.00001 0.00000 -0.00052 -0.00052 2.68742 D51 -3.12551 0.00001 0.00000 -0.00009 -0.00009 -3.12561 D52 0.00568 0.00001 0.00000 0.00006 0.00006 0.00574 D53 3.12597 0.00000 0.00000 -0.00018 -0.00018 3.12579 D54 -0.00568 0.00001 0.00000 0.00001 0.00001 -0.00567 D55 0.44426 0.00000 0.00000 -0.00014 -0.00014 0.44412 D56 -2.68739 0.00001 0.00000 0.00005 0.00005 -2.68734 D57 -0.00006 0.00001 0.00000 0.00018 0.00018 0.00012 D58 2.97311 0.00001 0.00000 -0.00005 -0.00005 2.97306 D59 -2.97266 0.00000 0.00000 0.00009 0.00009 -2.97257 D60 0.00052 0.00000 0.00000 -0.00015 -0.00015 0.00037 D61 -0.00924 -0.00001 0.00000 -0.00005 -0.00005 -0.00929 D62 3.12412 -0.00001 0.00000 0.00007 0.00007 3.12419 D63 0.00924 0.00000 0.00000 0.00003 0.00003 0.00926 D64 -3.12448 0.00001 0.00000 0.00018 0.00018 -3.12431 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002615 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.165017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393418 0.939906 -0.529597 2 6 0 1.249005 1.498699 0.244868 3 6 0 1.496104 -1.195511 0.465707 4 6 0 2.532219 -0.571625 -0.405457 5 1 0 2.304897 1.228768 -1.610602 6 1 0 3.332272 1.428569 -0.145018 7 1 0 2.513900 -1.042705 -1.424065 8 1 0 3.538001 -0.813545 0.039508 9 6 0 -0.271432 0.599080 -1.002101 10 1 0 0.084296 1.213259 -1.833207 11 6 0 -0.143057 -0.798890 -0.887639 12 1 0 0.330157 -1.464457 -1.613991 13 1 0 1.445151 -2.296598 0.450976 14 1 0 1.000106 2.555380 0.053336 15 6 0 0.985472 -0.489644 1.552718 16 1 0 0.544353 -1.019743 2.410506 17 6 0 0.858356 0.897146 1.439065 18 1 0 0.316411 1.470341 2.206612 19 6 0 -1.492485 0.987722 -0.243311 20 6 0 -1.284719 -1.274447 -0.058040 21 8 0 -2.070212 2.040601 -0.025445 22 8 0 -1.665489 -2.365286 0.335502 23 8 0 -2.071648 -0.167745 0.317610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490546 0.000000 3 C 2.521072 2.714515 0.000000 4 C 1.522958 2.521072 1.490535 0.000000 5 H 1.122430 2.151869 3.292769 2.178408 0.000000 6 H 1.126117 2.120597 3.260412 2.169950 1.800932 7 H 2.178379 3.293027 2.151859 1.122415 2.288682 8 H 2.169917 3.260084 2.120586 1.126106 2.900767 9 C 2.727791 2.162399 2.915338 3.096287 2.721075 10 H 2.665738 2.399253 3.616680 3.349120 2.231784 11 C 3.096016 2.915360 2.162337 2.727866 3.259840 12 H 3.348719 3.616618 2.399355 2.665855 3.339621 13 H 3.512220 3.805946 1.102364 2.211499 4.173424 14 H 2.211535 1.102366 3.805949 3.512267 2.496211 15 C 2.891705 2.394457 1.393049 2.496717 3.834112 16 H 3.987915 3.395449 2.172319 3.475927 4.932000 17 C 2.496772 1.393047 2.394444 2.891603 3.391596 18 H 3.475940 2.172321 3.395466 3.987773 4.310865 19 C 3.896728 2.831110 3.768405 4.319271 4.043229 20 C 4.319076 3.768534 2.830815 3.896624 4.643477 21 O 4.624899 3.374007 4.840687 5.305705 4.723704 22 O 5.305414 4.840750 3.373573 4.624608 5.698115 23 O 4.677762 3.716054 3.715789 4.677771 4.982208 6 7 8 9 10 6 H 0.000000 7 H 2.900498 0.000000 8 H 2.259081 1.800929 0.000000 9 C 3.795961 3.260611 4.194309 0.000000 10 H 3.666835 3.340620 4.420754 1.092930 0.000000 11 C 4.194159 2.721510 3.796051 1.408511 2.234845 12 H 4.420426 2.232191 3.667152 2.234839 2.697901 13 H 4.218210 2.496047 2.597840 3.666474 4.403238 14 H 2.597700 4.173788 4.217909 2.560833 2.489788 15 C 3.474092 3.391637 2.984982 3.048315 3.895700 16 H 4.505266 4.310868 3.824406 3.864191 4.817369 17 C 2.985295 3.834236 3.473574 2.706391 3.377404 18 H 3.824569 4.932157 4.504566 3.376462 4.054640 19 C 4.845852 4.644129 5.350733 1.489220 2.250528 20 C 5.350744 4.043418 4.845675 2.329830 3.348746 21 O 5.438356 5.698859 6.293045 2.503488 2.931621 22 O 6.293000 4.723620 5.437998 3.538367 4.535530 23 O 5.653723 4.982593 5.653544 2.360177 3.343842 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 H 2.560746 2.489931 0.000000 14 H 3.666523 4.403170 4.888545 0.000000 15 C 2.706391 3.377535 2.165692 3.394191 0.000000 16 H 3.376251 4.054655 2.506303 4.306445 1.100633 17 C 3.048429 3.895807 3.394208 2.165659 1.397234 18 H 3.864571 4.817700 4.306523 2.506262 2.171810 19 C 2.329828 3.348727 4.460773 2.959487 3.398323 20 C 1.489221 2.250536 2.959067 4.460988 2.892097 21 O 3.538363 4.535491 5.603217 3.114171 4.269653 22 O 2.503491 2.931658 3.113540 5.603389 3.468031 23 O 2.360176 3.343832 4.113110 4.113505 3.312868 16 17 18 19 20 16 H 0.000000 17 C 2.171810 0.000000 18 H 2.508794 1.100629 0.000000 19 C 3.901457 2.892239 3.083367 0.000000 20 C 3.082871 3.398516 3.902067 2.279233 0.000000 21 O 4.704839 3.468254 3.317114 1.220568 3.406994 22 O 3.316554 4.269790 4.705424 3.406995 1.220570 23 O 3.456815 3.313092 3.457525 1.408959 1.408957 21 22 23 21 O 0.000000 22 O 4.439135 0.000000 23 O 2.234833 2.234831 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 2.401696 0.761432 -0.515954 2 6 0 1.303532 1.357312 0.296874 3 6 0 1.303370 -1.357203 0.296985 4 6 0 2.401773 -0.761526 -0.515649 5 1 0 2.352305 1.144096 -1.569983 6 1 0 3.376336 1.129648 -0.088597 7 1 0 2.352835 -1.144586 -1.569540 8 1 0 3.376285 -1.129433 -0.087762 9 6 0 -0.277350 0.704314 -1.026144 10 1 0 0.142155 1.349075 -1.802542 11 6 0 -0.277274 -0.704197 -1.026212 12 1 0 0.142270 -1.348826 -1.802701 13 1 0 1.153225 -2.444212 0.191754 14 1 0 1.153471 2.444333 0.191622 15 6 0 0.845994 -0.698494 1.436061 16 1 0 0.348745 -1.254196 2.245587 17 6 0 0.846150 0.698740 1.436024 18 1 0 0.349328 1.254598 2.245699 19 6 0 -1.467039 1.139572 -0.243222 20 6 0 -1.466883 -1.139661 -0.243283 21 8 0 -1.949689 2.219481 0.057830 22 8 0 -1.949318 -2.219654 0.057820 23 8 0 -2.154840 -0.000105 0.218548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578038 0.8581049 0.6509575 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 468.6230176680 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 endo before 3 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000009 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047950179E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-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 -0.000009283 0.000012184 0.000007587 2 6 -0.000000359 -0.000003077 -0.000018875 3 6 0.000003466 -0.000005178 -0.000017491 4 6 -0.000004449 0.000002815 0.000001744 5 1 -0.000000681 0.000001309 0.000000315 6 1 -0.000001061 0.000000531 0.000001033 7 1 -0.000001823 -0.000006418 -0.000007141 8 1 0.000005123 -0.000005989 0.000003698 9 6 0.000010674 -0.000011119 -0.000000653 10 1 -0.000002556 -0.000002177 -0.000002002 11 6 0.000007894 0.000014556 0.000001571 12 1 0.000002218 0.000002347 0.000002032 13 1 -0.000000150 -0.000001476 0.000001244 14 1 0.000005161 0.000000204 -0.000002273 15 6 -0.000006572 0.000001798 0.000008548 16 1 0.000003238 0.000001349 0.000002137 17 6 0.000010028 -0.000000082 0.000017748 18 1 -0.000009266 -0.000001434 -0.000003588 19 6 -0.000003082 0.000001587 -0.000002882 20 6 -0.000003603 -0.000002957 0.000001786 21 8 0.000001597 0.000001135 0.000003578 22 8 0.000000161 0.000000003 -0.000000364 23 8 -0.000006675 0.000000089 0.000002250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018875 RMS 0.000006084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014067 RMS 0.000003673 Search for a saddle point. Step number 49 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 32 33 34 35 36 37 38 39 40 42 44 45 46 47 48 49 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 0 0 0 Eigenvalues --- -0.16761 0.00150 0.00660 0.00924 0.01065 Eigenvalues --- 0.01258 0.01353 0.01464 0.02191 0.02250 Eigenvalues --- 0.02695 0.03004 0.03428 0.03621 0.03810 Eigenvalues --- 0.03923 0.04244 0.04459 0.04906 0.05281 Eigenvalues --- 0.06044 0.06424 0.07089 0.07883 0.08384 Eigenvalues --- 0.08837 0.09738 0.10160 0.10700 0.10895 Eigenvalues --- 0.11863 0.13102 0.14388 0.16694 0.17095 Eigenvalues --- 0.18645 0.20799 0.25577 0.26389 0.28544 Eigenvalues --- 0.30077 0.30665 0.31352 0.31603 0.32236 Eigenvalues --- 0.32629 0.32727 0.35611 0.35971 0.36752 Eigenvalues --- 0.37649 0.39744 0.40712 0.42228 0.43716 Eigenvalues --- 0.47048 0.50389 0.55177 0.60861 0.68167 Eigenvalues --- 0.81835 1.19046 1.20400 Eigenvectors required to have negative eigenvalues: R5 D34 D38 D1 D45 1 0.60235 0.17658 -0.17625 -0.17453 0.17069 R7 D55 D27 D56 D44 1 -0.16392 -0.15989 0.15672 -0.15455 -0.15423 RFO step: Lambda0=1.245028594D-09 Lambda=-1.60507029D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013081 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 2.81672 -0.00001 0.00000 -0.00004 -0.00004 2.81669 R2 2.87797 0.00001 0.00000 0.00002 0.00002 2.87799 R3 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 4.08634 -0.00001 0.00000 0.00002 0.00002 4.08636 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.63248 0.00001 0.00000 0.00001 0.00001 2.63248 R8 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81669 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R11 2.12106 0.00001 0.00000 0.00003 0.00003 2.12109 R12 2.12803 0.00001 0.00000 0.00003 0.00003 2.12806 R13 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R14 2.66170 -0.00001 0.00000 -0.00005 -0.00005 2.66165 R15 2.81422 0.00001 0.00000 0.00002 0.00002 2.81424 R16 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R17 2.81422 0.00001 0.00000 0.00001 0.00001 2.81423 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 2.64039 0.00000 0.00000 0.00002 0.00002 2.64040 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66254 0.00000 0.00000 0.00000 0.00000 2.66255 A1 1.98199 0.00000 0.00000 0.00001 0.00001 1.98200 A2 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A3 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87547 A4 1.91890 0.00000 0.00000 0.00001 0.00001 1.91891 A5 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90377 A6 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A7 1.65515 0.00000 0.00000 0.00003 0.00003 1.65518 A8 2.02911 0.00000 0.00000 -0.00005 -0.00005 2.02906 A9 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A10 1.71110 0.00000 0.00000 -0.00002 -0.00002 1.71107 A11 1.68859 0.00000 0.00000 0.00000 0.00000 1.68859 A12 2.09388 0.00000 0.00000 0.00004 0.00004 2.09393 A13 2.02907 0.00000 0.00000 0.00001 0.00001 2.02907 A14 2.09299 0.00000 0.00000 0.00003 0.00003 2.09301 A15 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A16 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A17 1.90374 0.00000 0.00000 0.00005 0.00005 1.90379 A18 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A19 1.87548 0.00000 0.00000 -0.00004 -0.00004 1.87544 A20 1.85772 0.00000 0.00000 -0.00002 -0.00002 1.85770 A21 1.54666 0.00000 0.00000 0.00003 0.00003 1.54670 A22 1.87755 -0.00001 0.00000 -0.00001 -0.00001 1.87755 A23 1.74581 0.00000 0.00000 -0.00004 -0.00004 1.74576 A24 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A25 2.10328 0.00000 0.00000 0.00002 0.00002 2.10330 A26 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A27 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A28 1.86747 0.00000 0.00000 0.00001 0.00001 1.86749 A29 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A30 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A31 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A32 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A33 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A34 2.10716 0.00000 0.00000 0.00000 0.00000 2.10717 A35 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10012 A36 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A37 1.90272 0.00000 0.00000 0.00000 0.00000 1.90273 A38 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A39 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A40 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A41 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A42 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A43 3.90332 0.00000 0.00000 -0.00003 -0.00003 3.90329 A44 2.15993 0.00000 0.00000 0.00003 0.00003 2.15995 D1 -1.19468 0.00001 0.00000 0.00014 0.00014 -1.19454 D2 -2.96500 0.00000 0.00000 0.00016 0.00016 -2.96484 D3 0.56193 0.00000 0.00000 0.00017 0.00017 0.56210 D4 0.96526 0.00000 0.00000 0.00016 0.00016 0.96542 D5 -0.80506 0.00000 0.00000 0.00018 0.00018 -0.80489 D6 2.72187 0.00000 0.00000 0.00018 0.00018 2.72205 D7 2.98145 0.00000 0.00000 0.00015 0.00015 2.98161 D8 1.21113 0.00000 0.00000 0.00017 0.00017 1.21131 D9 -1.54512 0.00000 0.00000 0.00018 0.00018 -1.54494 D10 0.00038 0.00000 0.00000 -0.00026 -0.00026 0.00012 D11 -2.09065 0.00000 0.00000 -0.00024 -0.00024 -2.09089 D12 -2.16086 0.00000 0.00000 -0.00027 -0.00027 -2.16113 D13 2.03129 0.00000 0.00000 -0.00025 -0.00025 2.03103 D14 2.09143 0.00000 0.00000 -0.00027 -0.00027 2.09116 D15 0.00039 0.00000 0.00000 -0.00025 -0.00025 0.00014 D16 -1.12190 0.00000 0.00000 0.00008 0.00008 -1.12182 D17 1.10661 0.00000 0.00000 0.00008 0.00008 1.10669 D18 3.05364 0.00000 0.00000 0.00006 0.00006 3.05369 D19 0.92730 0.00000 0.00000 0.00003 0.00003 0.92733 D20 -3.12738 0.00000 0.00000 0.00003 0.00003 -3.12735 D21 -1.18035 0.00000 0.00000 0.00001 0.00001 -1.18034 D22 3.05051 0.00000 0.00000 0.00007 0.00007 3.05058 D23 -1.00417 0.00000 0.00000 0.00007 0.00007 -1.00409 D24 0.94286 0.00000 0.00000 0.00005 0.00005 0.94291 D25 -0.58777 0.00000 0.00000 0.00004 0.00004 -0.58773 D26 2.72318 0.00000 0.00000 0.00028 0.00028 2.72346 D27 1.14980 -0.00001 0.00000 0.00008 0.00008 1.14988 D28 -1.82243 0.00000 0.00000 0.00032 0.00032 -1.82212 D29 2.95349 0.00000 0.00000 0.00007 0.00007 2.95356 D30 -0.01874 0.00000 0.00000 0.00030 0.00030 -0.01844 D31 2.96457 0.00000 0.00000 0.00015 0.00015 2.96472 D32 0.80464 0.00000 0.00000 0.00013 0.00013 0.80477 D33 -1.21160 0.00000 0.00000 0.00018 0.00018 -1.21141 D34 -0.56249 0.00000 0.00000 0.00020 0.00020 -0.56229 D35 -2.72241 0.00000 0.00000 0.00017 0.00017 -2.72224 D36 1.54453 0.00000 0.00000 0.00023 0.00023 1.54476 D37 -2.72341 0.00000 0.00000 0.00006 0.00006 -2.72335 D38 0.58779 0.00000 0.00000 0.00001 0.00001 0.58780 D39 0.01836 0.00000 0.00000 0.00011 0.00011 0.01847 D40 -2.95362 0.00000 0.00000 0.00006 0.00006 -2.95356 D41 -1.77225 0.00000 0.00000 0.00004 0.00004 -1.77221 D42 1.86270 0.00000 0.00000 0.00000 0.00000 1.86271 D43 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D44 -2.64828 0.00000 0.00000 0.00003 0.00003 -2.64824 D45 2.64819 0.00000 0.00000 0.00010 0.00010 2.64829 D46 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00001 D47 1.20269 0.00000 0.00000 -0.00014 -0.00014 1.20256 D48 -1.94915 0.00001 0.00000 -0.00005 -0.00005 -1.94919 D49 -0.44393 0.00000 0.00000 -0.00015 -0.00015 -0.44408 D50 2.68742 0.00000 0.00000 -0.00006 -0.00006 2.68736 D51 -3.12561 0.00000 0.00000 -0.00016 -0.00016 -3.12577 D52 0.00574 0.00000 0.00000 -0.00007 -0.00007 0.00567 D53 3.12579 0.00000 0.00000 -0.00005 -0.00005 3.12574 D54 -0.00567 0.00000 0.00000 -0.00002 -0.00002 -0.00569 D55 0.44412 0.00000 0.00000 -0.00009 -0.00009 0.44403 D56 -2.68734 0.00000 0.00000 -0.00006 -0.00006 -2.68740 D57 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D58 2.97306 -0.00001 0.00000 -0.00035 -0.00035 2.97270 D59 -2.97257 0.00000 0.00000 -0.00018 -0.00018 -2.97275 D60 0.00037 -0.00001 0.00000 -0.00041 -0.00041 -0.00004 D61 -0.00929 0.00000 0.00000 0.00006 0.00006 -0.00923 D62 3.12419 0.00000 0.00000 0.00013 0.00013 3.12432 D63 0.00926 0.00000 0.00000 -0.00003 -0.00003 0.00924 D64 -3.12431 0.00000 0.00000 0.00000 0.00000 -3.12431 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-7.402829D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,17) 1.393 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 1.393 -DE/DX = 0.0 ! ! R11 R(4,7) 1.1224 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R15 R(9,19) 1.4892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R17 R(11,20) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1006 -DE/DX = 0.0 ! ! R19 R(15,17) 1.3972 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1006 -DE/DX = 0.0 ! ! R21 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R22 R(19,23) 1.409 -DE/DX = 0.0 ! ! R23 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5595 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0828 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.4567 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9448 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.0782 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4382 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.8333 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2592 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.9231 -DE/DX = 0.0 ! ! A10 A(9,2,14) 98.0386 -DE/DX = 0.0 ! ! A11 A(9,2,17) 96.7489 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.9707 -DE/DX = 0.0 ! ! A13 A(4,3,13) 116.2571 -DE/DX = 0.0 ! ! A14 A(4,3,15) 119.9192 -DE/DX = 0.0 ! ! A15 A(13,3,15) 119.9738 -DE/DX = 0.0 ! ! A16 A(1,4,3) 113.5601 -DE/DX = 0.0 ! ! A17 A(1,4,8) 109.0763 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.0836 -DE/DX = 0.0 ! ! A19 A(3,4,8) 107.4572 -DE/DX = 0.0 ! ! A20 A(7,4,8) 106.4397 -DE/DX = 0.0 ! ! A21 A(2,9,10) 88.6174 -DE/DX = 0.0 ! ! A22 A(2,9,11) 107.5759 -DE/DX = 0.0 ! ! A23 A(2,9,19) 100.0275 -DE/DX = 0.0 ! ! A24 A(10,9,11) 126.1487 -DE/DX = 0.0 ! ! A25 A(10,9,19) 120.5092 -DE/DX = 0.0 ! ! A26 A(11,9,19) 106.9982 -DE/DX = 0.0 ! ! A27 A(9,11,12) 126.1479 -DE/DX = 0.0 ! ! A28 A(9,11,20) 106.9982 -DE/DX = 0.0 ! ! A29 A(12,11,20) 120.5098 -DE/DX = 0.0 ! ! A30 A(3,15,16) 120.731 -DE/DX = 0.0 ! ! A31 A(3,15,17) 118.2159 -DE/DX = 0.0 ! ! A32 A(16,15,17) 120.3289 -DE/DX = 0.0 ! ! A33 A(2,17,15) 118.2172 -DE/DX = 0.0 ! ! A34 A(2,17,18) 120.7316 -DE/DX = 0.0 ! ! A35 A(15,17,18) 120.3292 -DE/DX = 0.0 ! ! A36 A(9,19,21) 134.7615 -DE/DX = 0.0 ! ! A37 A(9,19,23) 109.018 -DE/DX = 0.0 ! ! A38 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A39 A(11,20,22) 134.7617 -DE/DX = 0.0 ! ! A40 A(11,20,23) 109.018 -DE/DX = 0.0 ! ! A41 A(22,20,23) 116.2182 -DE/DX = 0.0 ! ! A42 A(19,23,20) 107.9648 -DE/DX = 0.0 ! ! A43 L(1,4,7,3,-1) 223.6437 -DE/DX = 0.0 ! ! A44 L(1,4,7,3,-2) 123.7546 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -68.4501 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.8821 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.1962 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.3052 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -46.1268 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 155.9515 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 170.8247 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.3927 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -88.529 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0221 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -119.7855 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -123.8084 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) 116.3841 -DE/DX = 0.0 ! ! D14 D(6,1,4,3) 119.83 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) 0.0224 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) -64.28 -DE/DX = 0.0 ! ! D17 D(1,2,9,11) 63.4038 -DE/DX = 0.0 ! ! D18 D(1,2,9,19) 174.9606 -DE/DX = 0.0 ! ! D19 D(14,2,9,10) 53.1304 -DE/DX = 0.0 ! ! D20 D(14,2,9,11) -179.1858 -DE/DX = 0.0 ! ! D21 D(14,2,9,19) -67.6291 -DE/DX = 0.0 ! ! D22 D(17,2,9,10) 174.7816 -DE/DX = 0.0 ! ! D23 D(17,2,9,11) -57.5346 -DE/DX = 0.0 ! ! D24 D(17,2,9,19) 54.0222 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -33.6769 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 156.0267 -DE/DX = 0.0 ! ! D27 D(9,2,17,15) 65.8787 -DE/DX = 0.0 ! ! D28 D(9,2,17,18) -104.4176 -DE/DX = 0.0 ! ! D29 D(14,2,17,15) 169.2225 -DE/DX = 0.0 ! ! D30 D(14,2,17,18) -1.0738 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) 169.8572 -DE/DX = 0.0 ! ! D32 D(13,3,4,7) 46.1026 -DE/DX = 0.0 ! ! D33 D(13,3,4,8) -69.4194 -DE/DX = 0.0 ! ! D34 D(15,3,4,1) -32.2283 -DE/DX = 0.0 ! ! D35 D(15,3,4,7) -155.9829 -DE/DX = 0.0 ! ! D36 D(15,3,4,8) 88.4951 -DE/DX = 0.0 ! ! D37 D(4,3,15,16) -156.0399 -DE/DX = 0.0 ! ! D38 D(4,3,15,17) 33.6781 -DE/DX = 0.0 ! ! D39 D(13,3,15,16) 1.0519 -DE/DX = 0.0 ! ! D40 D(13,3,15,17) -169.2301 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -101.5425 -DE/DX = 0.0 ! ! D42 D(2,9,11,20) 106.7251 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -0.0026 -DE/DX = 0.0 ! ! D44 D(10,9,11,20) -151.735 -DE/DX = 0.0 ! ! D45 D(19,9,11,12) 151.73 -DE/DX = 0.0 ! ! D46 D(19,9,11,20) -0.0024 -DE/DX = 0.0 ! ! D47 D(2,9,19,21) 68.9093 -DE/DX = 0.0 ! ! D48 D(2,9,19,23) -111.6778 -DE/DX = 0.0 ! ! D49 D(10,9,19,21) -25.4352 -DE/DX = 0.0 ! ! D50 D(10,9,19,23) 153.9777 -DE/DX = 0.0 ! ! D51 D(11,9,19,21) -179.084 -DE/DX = 0.0 ! ! D52 D(11,9,19,23) 0.3289 -DE/DX = 0.0 ! ! D53 D(9,11,20,22) 179.0946 -DE/DX = 0.0 ! ! D54 D(9,11,20,23) -0.3248 -DE/DX = 0.0 ! ! D55 D(12,11,20,22) 25.4463 -DE/DX = 0.0 ! ! D56 D(12,11,20,23) -153.973 -DE/DX = 0.0 ! ! D57 D(3,15,17,2) 0.0068 -DE/DX = 0.0 ! ! D58 D(3,15,17,18) 170.3436 -DE/DX = 0.0 ! ! D59 D(16,15,17,2) -170.3157 -DE/DX = 0.0 ! ! D60 D(16,15,17,18) 0.0211 -DE/DX = 0.0 ! ! D61 D(9,19,23,20) -0.5323 -DE/DX = 0.0 ! ! D62 D(21,19,23,20) 179.003 -DE/DX = 0.0 ! ! D63 D(11,20,23,19) 0.5308 -DE/DX = 0.0 ! ! D64 D(22,20,23,19) -179.0096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393418 0.939906 -0.529597 2 6 0 1.249005 1.498699 0.244868 3 6 0 1.496104 -1.195511 0.465707 4 6 0 2.532219 -0.571625 -0.405457 5 1 0 2.304897 1.228768 -1.610602 6 1 0 3.332272 1.428569 -0.145018 7 1 0 2.513900 -1.042705 -1.424065 8 1 0 3.538001 -0.813545 0.039508 9 6 0 -0.271432 0.599080 -1.002101 10 1 0 0.084296 1.213259 -1.833207 11 6 0 -0.143057 -0.798890 -0.887639 12 1 0 0.330157 -1.464457 -1.613991 13 1 0 1.445151 -2.296598 0.450976 14 1 0 1.000106 2.555380 0.053336 15 6 0 0.985472 -0.489644 1.552718 16 1 0 0.544353 -1.019743 2.410506 17 6 0 0.858356 0.897146 1.439065 18 1 0 0.316411 1.470341 2.206612 19 6 0 -1.492485 0.987722 -0.243311 20 6 0 -1.284719 -1.274447 -0.058040 21 8 0 -2.070212 2.040601 -0.025445 22 8 0 -1.665489 -2.365286 0.335502 23 8 0 -2.071648 -0.167745 0.317610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490546 0.000000 3 C 2.521072 2.714515 0.000000 4 C 1.522958 2.521072 1.490535 0.000000 5 H 1.122430 2.151869 3.292769 2.178408 0.000000 6 H 1.126117 2.120597 3.260412 2.169950 1.800932 7 H 2.178379 3.293027 2.151859 1.122415 2.288682 8 H 2.169917 3.260084 2.120586 1.126106 2.900767 9 C 2.727791 2.162399 2.915338 3.096287 2.721075 10 H 2.665738 2.399253 3.616680 3.349120 2.231784 11 C 3.096016 2.915360 2.162337 2.727866 3.259840 12 H 3.348719 3.616618 2.399355 2.665855 3.339621 13 H 3.512220 3.805946 1.102364 2.211499 4.173424 14 H 2.211535 1.102366 3.805949 3.512267 2.496211 15 C 2.891705 2.394457 1.393049 2.496717 3.834112 16 H 3.987915 3.395449 2.172319 3.475927 4.932000 17 C 2.496772 1.393047 2.394444 2.891603 3.391596 18 H 3.475940 2.172321 3.395466 3.987773 4.310865 19 C 3.896728 2.831110 3.768405 4.319271 4.043229 20 C 4.319076 3.768534 2.830815 3.896624 4.643477 21 O 4.624899 3.374007 4.840687 5.305705 4.723704 22 O 5.305414 4.840750 3.373573 4.624608 5.698115 23 O 4.677762 3.716054 3.715789 4.677771 4.982208 6 7 8 9 10 6 H 0.000000 7 H 2.900498 0.000000 8 H 2.259081 1.800929 0.000000 9 C 3.795961 3.260611 4.194309 0.000000 10 H 3.666835 3.340620 4.420754 1.092930 0.000000 11 C 4.194159 2.721510 3.796051 1.408511 2.234845 12 H 4.420426 2.232191 3.667152 2.234839 2.697901 13 H 4.218210 2.496047 2.597840 3.666474 4.403238 14 H 2.597700 4.173788 4.217909 2.560833 2.489788 15 C 3.474092 3.391637 2.984982 3.048315 3.895700 16 H 4.505266 4.310868 3.824406 3.864191 4.817369 17 C 2.985295 3.834236 3.473574 2.706391 3.377404 18 H 3.824569 4.932157 4.504566 3.376462 4.054640 19 C 4.845852 4.644129 5.350733 1.489220 2.250528 20 C 5.350744 4.043418 4.845675 2.329830 3.348746 21 O 5.438356 5.698859 6.293045 2.503488 2.931621 22 O 6.293000 4.723620 5.437998 3.538367 4.535530 23 O 5.653723 4.982593 5.653544 2.360177 3.343842 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 H 2.560746 2.489931 0.000000 14 H 3.666523 4.403170 4.888545 0.000000 15 C 2.706391 3.377535 2.165692 3.394191 0.000000 16 H 3.376251 4.054655 2.506303 4.306445 1.100633 17 C 3.048429 3.895807 3.394208 2.165659 1.397234 18 H 3.864571 4.817700 4.306523 2.506262 2.171810 19 C 2.329828 3.348727 4.460773 2.959487 3.398323 20 C 1.489221 2.250536 2.959067 4.460988 2.892097 21 O 3.538363 4.535491 5.603217 3.114171 4.269653 22 O 2.503491 2.931658 3.113540 5.603389 3.468031 23 O 2.360176 3.343832 4.113110 4.113505 3.312868 16 17 18 19 20 16 H 0.000000 17 C 2.171810 0.000000 18 H 2.508794 1.100629 0.000000 19 C 3.901457 2.892239 3.083367 0.000000 20 C 3.082871 3.398516 3.902067 2.279233 0.000000 21 O 4.704839 3.468254 3.317114 1.220568 3.406994 22 O 3.316554 4.269790 4.705424 3.406995 1.220570 23 O 3.456815 3.313092 3.457525 1.408959 1.408957 21 22 23 21 O 0.000000 22 O 4.439135 0.000000 23 O 2.234833 2.234831 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 2.401696 0.761432 -0.515954 2 6 0 1.303532 1.357312 0.296874 3 6 0 1.303370 -1.357203 0.296985 4 6 0 2.401773 -0.761526 -0.515649 5 1 0 2.352305 1.144096 -1.569983 6 1 0 3.376336 1.129648 -0.088597 7 1 0 2.352835 -1.144586 -1.569540 8 1 0 3.376285 -1.129433 -0.087762 9 6 0 -0.277350 0.704314 -1.026144 10 1 0 0.142155 1.349075 -1.802542 11 6 0 -0.277274 -0.704197 -1.026212 12 1 0 0.142270 -1.348826 -1.802701 13 1 0 1.153225 -2.444212 0.191754 14 1 0 1.153471 2.444333 0.191622 15 6 0 0.845994 -0.698494 1.436061 16 1 0 0.348745 -1.254196 2.245587 17 6 0 0.846150 0.698740 1.436024 18 1 0 0.349328 1.254598 2.245699 19 6 0 -1.467039 1.139572 -0.243222 20 6 0 -1.466883 -1.139661 -0.243283 21 8 0 -1.949689 2.219481 0.057830 22 8 0 -1.949318 -2.219654 0.057820 23 8 0 -2.154840 -0.000105 0.218548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578038 0.8581049 0.6509575 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083403 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083419 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140041 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909894 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900623 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206915 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861272 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861279 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150355 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847281 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150357 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847287 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678881 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678884 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265265 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265272 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258665 Mulliken charges: 1 1 C -0.140037 2 C -0.083403 3 C -0.083419 4 C -0.140041 5 H 0.090102 6 H 0.099378 7 H 0.090106 8 H 0.099377 9 C -0.206915 10 H 0.173267 11 C -0.206885 12 H 0.173267 13 H 0.138728 14 H 0.138721 15 C -0.150355 16 H 0.152719 17 C -0.150357 18 H 0.152713 19 C 0.321119 20 C 0.321116 21 O -0.265265 22 O -0.265272 23 O -0.258665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.055319 3 C 0.055309 4 C 0.049442 9 C -0.033648 11 C -0.033617 15 C 0.002364 17 C 0.002356 19 C 0.321119 20 C 0.321116 21 O -0.265265 22 O -0.265272 23 O -0.258665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8574 Y= 0.0005 Z= -1.9276 Tot= 6.1664 N-N= 4.686230176680D+02 E-N=-8.394493872103D+02 KE=-4.711709516659D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RAM1|ZDO|C10H10O3|YLC11|19-Mar-2014 |0||# opt=(calcfc,ts,noeigen) freq ram1 scrf=check guess=tcheck geom=c onnectivity||Title Card Required||0,1|C,2.3934176823,0.939905976,-0.52 9596881|C,1.2490045531,1.4986986432,0.2448676666|C,1.4961037713,-1.195 5105146,0.4657066394|C,2.5322194315,-0.5716247471,-0.4054570267|H,2.30 48970737,1.2287677655,-1.6106020943|H,3.3322716881,1.428568534,-0.1450 184612|H,2.5138995916,-1.0427050791,-1.4240652798|H,3.5380007439,-0.81 35447455,0.0395080535|C,-0.2714315505,0.5990798959,-1.0021005592|H,0.0 842964455,1.2132589447,-1.8332065979|C,-0.1430573073,-0.7988903902,-0. 8876388255|H,0.330157144,-1.4644573088,-1.6139907329|H,1.4451510758,-2 .2965977526,0.4509755852|H,1.0001064526,2.5553804143,0.0533363251|C,0. 985472214,-0.4896438062,1.5527175801|H,0.5443527584,-1.0197427532,2.41 05060732|C,0.8583559411,0.8971462967,1.4390649446|H,0.316411198,1.4703 407596,2.206612425|C,-1.4924852605,0.9877222103,-0.243310583|C,-1.2847 187259,-1.2744474313,-0.0580399477|O,-2.0702119664,2.0406007475,-0.025 4448558|O,-1.6654889535,-2.365285906,0.3355023233|O,-2.0716477308,-0.1 677448729,0.3176099188||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05150 48|RMSD=8.758e-009|RMSF=6.084e-006|Dipole=2.2916344,0.1463653,-0.78277 68|PG=C01 [X(C10H10O3)]||@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 16:40:36 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 endo before 3 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3934176823,0.939905976,-0.529596881 C,0,1.2490045531,1.4986986432,0.2448676666 C,0,1.4961037713,-1.1955105146,0.4657066394 C,0,2.5322194315,-0.5716247471,-0.4054570267 H,0,2.3048970737,1.2287677655,-1.6106020943 H,0,3.3322716881,1.428568534,-0.1450184612 H,0,2.5138995916,-1.0427050791,-1.4240652798 H,0,3.5380007439,-0.8135447455,0.0395080535 C,0,-0.2714315505,0.5990798959,-1.0021005592 H,0,0.0842964455,1.2132589447,-1.8332065979 C,0,-0.1430573073,-0.7988903902,-0.8876388255 H,0,0.330157144,-1.4644573088,-1.6139907329 H,0,1.4451510758,-2.2965977526,0.4509755852 H,0,1.0001064526,2.5553804143,0.0533363251 C,0,0.985472214,-0.4896438062,1.5527175801 H,0,0.5443527584,-1.0197427532,2.4105060732 C,0,0.8583559411,0.8971462967,1.4390649446 H,0,0.316411198,1.4703407596,2.206612425 C,0,-1.4924852605,0.9877222103,-0.243310583 C,0,-1.2847187259,-1.2744474313,-0.0580399477 O,0,-2.0702119664,2.0406007475,-0.0254448558 O,0,-1.6654889535,-2.365285906,0.3355023233 O,0,-2.0716477308,-0.1677448729,0.3176099188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1624 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.393 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.4892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(11,20) 1.4892 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.3972 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R23 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5595 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.0828 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.4567 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.9448 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0782 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.4382 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.8333 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.2592 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 119.9231 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.0386 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 96.7489 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.9707 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 116.2571 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 119.9192 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 119.9738 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 113.5601 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 109.0763 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 110.0836 calculate D2E/DX2 analytically ! ! A19 A(3,4,8) 107.4572 calculate D2E/DX2 analytically ! ! A20 A(7,4,8) 106.4397 calculate D2E/DX2 analytically ! ! A21 A(2,9,10) 88.6174 calculate D2E/DX2 analytically ! ! A22 A(2,9,11) 107.5759 calculate D2E/DX2 analytically ! ! A23 A(2,9,19) 100.0275 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 126.1487 calculate D2E/DX2 analytically ! ! A25 A(10,9,19) 120.5092 calculate D2E/DX2 analytically ! ! A26 A(11,9,19) 106.9982 calculate D2E/DX2 analytically ! ! A27 A(9,11,12) 126.1479 calculate D2E/DX2 analytically ! ! A28 A(9,11,20) 106.9982 calculate D2E/DX2 analytically ! ! A29 A(12,11,20) 120.5098 calculate D2E/DX2 analytically ! ! A30 A(3,15,16) 120.731 calculate D2E/DX2 analytically ! ! A31 A(3,15,17) 118.2159 calculate D2E/DX2 analytically ! ! A32 A(16,15,17) 120.3289 calculate D2E/DX2 analytically ! ! A33 A(2,17,15) 118.2172 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 120.7316 calculate D2E/DX2 analytically ! ! A35 A(15,17,18) 120.3292 calculate D2E/DX2 analytically ! ! A36 A(9,19,21) 134.7615 calculate D2E/DX2 analytically ! ! A37 A(9,19,23) 109.018 calculate D2E/DX2 analytically ! ! A38 A(21,19,23) 116.2183 calculate D2E/DX2 analytically ! ! A39 A(11,20,22) 134.7617 calculate D2E/DX2 analytically ! ! A40 A(11,20,23) 109.018 calculate D2E/DX2 analytically ! ! A41 A(22,20,23) 116.2182 calculate D2E/DX2 analytically ! ! A42 A(19,23,20) 107.9648 calculate D2E/DX2 analytically ! ! A43 L(1,4,7,3,-1) 223.6437 calculate D2E/DX2 analytically ! ! A44 L(1,4,7,3,-2) 123.7546 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -68.4501 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.8821 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.1962 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.3052 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -46.1268 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 155.9515 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 170.8247 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.3927 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -88.529 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0221 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -119.7855 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -123.8084 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) 116.3841 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,3) 119.83 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,8) 0.0224 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) -64.28 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,11) 63.4038 calculate D2E/DX2 analytically ! ! D18 D(1,2,9,19) 174.9606 calculate D2E/DX2 analytically ! ! D19 D(14,2,9,10) 53.1304 calculate D2E/DX2 analytically ! ! D20 D(14,2,9,11) -179.1858 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,19) -67.6291 calculate D2E/DX2 analytically ! ! D22 D(17,2,9,10) 174.7816 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,11) -57.5346 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,19) 54.0222 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -33.6769 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 156.0267 calculate D2E/DX2 analytically ! ! D27 D(9,2,17,15) 65.8787 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,18) -104.4176 calculate D2E/DX2 analytically ! ! D29 D(14,2,17,15) 169.2225 calculate D2E/DX2 analytically ! ! D30 D(14,2,17,18) -1.0738 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 169.8572 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,7) 46.1026 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,8) -69.4194 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,1) -32.2283 calculate D2E/DX2 analytically ! ! D35 D(15,3,4,7) -155.9829 calculate D2E/DX2 analytically ! ! D36 D(15,3,4,8) 88.4951 calculate D2E/DX2 analytically ! ! D37 D(4,3,15,16) -156.0399 calculate D2E/DX2 analytically ! ! D38 D(4,3,15,17) 33.6781 calculate D2E/DX2 analytically ! ! D39 D(13,3,15,16) 1.0519 calculate D2E/DX2 analytically ! ! D40 D(13,3,15,17) -169.2301 calculate D2E/DX2 analytically ! ! D41 D(2,9,11,12) -101.5425 calculate D2E/DX2 analytically ! ! D42 D(2,9,11,20) 106.7251 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -0.0026 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,20) -151.735 calculate D2E/DX2 analytically ! ! D45 D(19,9,11,12) 151.73 calculate D2E/DX2 analytically ! ! D46 D(19,9,11,20) -0.0024 calculate D2E/DX2 analytically ! ! D47 D(2,9,19,21) 68.9093 calculate D2E/DX2 analytically ! ! D48 D(2,9,19,23) -111.6778 calculate D2E/DX2 analytically ! ! D49 D(10,9,19,21) -25.4352 calculate D2E/DX2 analytically ! ! D50 D(10,9,19,23) 153.9777 calculate D2E/DX2 analytically ! ! D51 D(11,9,19,21) -179.084 calculate D2E/DX2 analytically ! ! D52 D(11,9,19,23) 0.3289 calculate D2E/DX2 analytically ! ! D53 D(9,11,20,22) 179.0946 calculate D2E/DX2 analytically ! ! D54 D(9,11,20,23) -0.3248 calculate D2E/DX2 analytically ! ! D55 D(12,11,20,22) 25.4463 calculate D2E/DX2 analytically ! ! D56 D(12,11,20,23) -153.973 calculate D2E/DX2 analytically ! ! D57 D(3,15,17,2) 0.0068 calculate D2E/DX2 analytically ! ! D58 D(3,15,17,18) 170.3436 calculate D2E/DX2 analytically ! ! D59 D(16,15,17,2) -170.3157 calculate D2E/DX2 analytically ! ! D60 D(16,15,17,18) 0.0211 calculate D2E/DX2 analytically ! ! D61 D(9,19,23,20) -0.5323 calculate D2E/DX2 analytically ! ! D62 D(21,19,23,20) 179.003 calculate D2E/DX2 analytically ! ! D63 D(11,20,23,19) 0.5308 calculate D2E/DX2 analytically ! ! D64 D(22,20,23,19) -179.0096 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 2.393418 0.939906 -0.529597 2 6 0 1.249005 1.498699 0.244868 3 6 0 1.496104 -1.195511 0.465707 4 6 0 2.532219 -0.571625 -0.405457 5 1 0 2.304897 1.228768 -1.610602 6 1 0 3.332272 1.428569 -0.145018 7 1 0 2.513900 -1.042705 -1.424065 8 1 0 3.538001 -0.813545 0.039508 9 6 0 -0.271432 0.599080 -1.002101 10 1 0 0.084296 1.213259 -1.833207 11 6 0 -0.143057 -0.798890 -0.887639 12 1 0 0.330157 -1.464457 -1.613991 13 1 0 1.445151 -2.296598 0.450976 14 1 0 1.000106 2.555380 0.053336 15 6 0 0.985472 -0.489644 1.552718 16 1 0 0.544353 -1.019743 2.410506 17 6 0 0.858356 0.897146 1.439065 18 1 0 0.316411 1.470341 2.206612 19 6 0 -1.492485 0.987722 -0.243311 20 6 0 -1.284719 -1.274447 -0.058040 21 8 0 -2.070212 2.040601 -0.025445 22 8 0 -1.665489 -2.365286 0.335502 23 8 0 -2.071648 -0.167745 0.317610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490546 0.000000 3 C 2.521072 2.714515 0.000000 4 C 1.522958 2.521072 1.490535 0.000000 5 H 1.122430 2.151869 3.292769 2.178408 0.000000 6 H 1.126117 2.120597 3.260412 2.169950 1.800932 7 H 2.178379 3.293027 2.151859 1.122415 2.288682 8 H 2.169917 3.260084 2.120586 1.126106 2.900767 9 C 2.727791 2.162399 2.915338 3.096287 2.721075 10 H 2.665738 2.399253 3.616680 3.349120 2.231784 11 C 3.096016 2.915360 2.162337 2.727866 3.259840 12 H 3.348719 3.616618 2.399355 2.665855 3.339621 13 H 3.512220 3.805946 1.102364 2.211499 4.173424 14 H 2.211535 1.102366 3.805949 3.512267 2.496211 15 C 2.891705 2.394457 1.393049 2.496717 3.834112 16 H 3.987915 3.395449 2.172319 3.475927 4.932000 17 C 2.496772 1.393047 2.394444 2.891603 3.391596 18 H 3.475940 2.172321 3.395466 3.987773 4.310865 19 C 3.896728 2.831110 3.768405 4.319271 4.043229 20 C 4.319076 3.768534 2.830815 3.896624 4.643477 21 O 4.624899 3.374007 4.840687 5.305705 4.723704 22 O 5.305414 4.840750 3.373573 4.624608 5.698115 23 O 4.677762 3.716054 3.715789 4.677771 4.982208 6 7 8 9 10 6 H 0.000000 7 H 2.900498 0.000000 8 H 2.259081 1.800929 0.000000 9 C 3.795961 3.260611 4.194309 0.000000 10 H 3.666835 3.340620 4.420754 1.092930 0.000000 11 C 4.194159 2.721510 3.796051 1.408511 2.234845 12 H 4.420426 2.232191 3.667152 2.234839 2.697901 13 H 4.218210 2.496047 2.597840 3.666474 4.403238 14 H 2.597700 4.173788 4.217909 2.560833 2.489788 15 C 3.474092 3.391637 2.984982 3.048315 3.895700 16 H 4.505266 4.310868 3.824406 3.864191 4.817369 17 C 2.985295 3.834236 3.473574 2.706391 3.377404 18 H 3.824569 4.932157 4.504566 3.376462 4.054640 19 C 4.845852 4.644129 5.350733 1.489220 2.250528 20 C 5.350744 4.043418 4.845675 2.329830 3.348746 21 O 5.438356 5.698859 6.293045 2.503488 2.931621 22 O 6.293000 4.723620 5.437998 3.538367 4.535530 23 O 5.653723 4.982593 5.653544 2.360177 3.343842 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 H 2.560746 2.489931 0.000000 14 H 3.666523 4.403170 4.888545 0.000000 15 C 2.706391 3.377535 2.165692 3.394191 0.000000 16 H 3.376251 4.054655 2.506303 4.306445 1.100633 17 C 3.048429 3.895807 3.394208 2.165659 1.397234 18 H 3.864571 4.817700 4.306523 2.506262 2.171810 19 C 2.329828 3.348727 4.460773 2.959487 3.398323 20 C 1.489221 2.250536 2.959067 4.460988 2.892097 21 O 3.538363 4.535491 5.603217 3.114171 4.269653 22 O 2.503491 2.931658 3.113540 5.603389 3.468031 23 O 2.360176 3.343832 4.113110 4.113505 3.312868 16 17 18 19 20 16 H 0.000000 17 C 2.171810 0.000000 18 H 2.508794 1.100629 0.000000 19 C 3.901457 2.892239 3.083367 0.000000 20 C 3.082871 3.398516 3.902067 2.279233 0.000000 21 O 4.704839 3.468254 3.317114 1.220568 3.406994 22 O 3.316554 4.269790 4.705424 3.406995 1.220570 23 O 3.456815 3.313092 3.457525 1.408959 1.408957 21 22 23 21 O 0.000000 22 O 4.439135 0.000000 23 O 2.234833 2.234831 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 2.401696 0.761432 -0.515954 2 6 0 1.303532 1.357312 0.296874 3 6 0 1.303370 -1.357203 0.296985 4 6 0 2.401773 -0.761526 -0.515649 5 1 0 2.352305 1.144096 -1.569983 6 1 0 3.376336 1.129648 -0.088597 7 1 0 2.352835 -1.144586 -1.569540 8 1 0 3.376285 -1.129433 -0.087762 9 6 0 -0.277350 0.704314 -1.026144 10 1 0 0.142155 1.349075 -1.802542 11 6 0 -0.277274 -0.704197 -1.026212 12 1 0 0.142270 -1.348826 -1.802701 13 1 0 1.153225 -2.444212 0.191754 14 1 0 1.153471 2.444333 0.191622 15 6 0 0.845994 -0.698494 1.436061 16 1 0 0.348745 -1.254196 2.245587 17 6 0 0.846150 0.698740 1.436024 18 1 0 0.349328 1.254598 2.245699 19 6 0 -1.467039 1.139572 -0.243222 20 6 0 -1.466883 -1.139661 -0.243283 21 8 0 -1.949689 2.219481 0.057830 22 8 0 -1.949318 -2.219654 0.057820 23 8 0 -2.154840 -0.000105 0.218548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578038 0.8581049 0.6509575 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 468.6230176680 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 endo before 3 2.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) = -0.515047950198E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083403 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083419 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140041 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909898 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909894 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900623 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206915 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861272 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861279 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150355 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847281 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150357 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847287 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678881 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678884 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265265 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265272 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258665 Mulliken charges: 1 1 C -0.140037 2 C -0.083403 3 C -0.083419 4 C -0.140041 5 H 0.090102 6 H 0.099378 7 H 0.090106 8 H 0.099377 9 C -0.206915 10 H 0.173267 11 C -0.206885 12 H 0.173267 13 H 0.138728 14 H 0.138721 15 C -0.150355 16 H 0.152719 17 C -0.150357 18 H 0.152713 19 C 0.321119 20 C 0.321116 21 O -0.265265 22 O -0.265272 23 O -0.258665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049442 2 C 0.055319 3 C 0.055309 4 C 0.049442 9 C -0.033648 11 C -0.033617 15 C 0.002364 17 C 0.002356 19 C 0.321119 20 C 0.321116 21 O -0.265265 22 O -0.265272 23 O -0.258665 APT charges: 1 1 C -0.041901 2 C -0.066456 3 C -0.066524 4 C -0.041901 5 H 0.036080 6 H 0.050503 7 H 0.036092 8 H 0.050497 9 C -0.150747 10 H 0.116792 11 C -0.150684 12 H 0.116797 13 H 0.098180 14 H 0.098159 15 C -0.188985 16 H 0.147453 17 C -0.189013 18 H 0.147451 19 C 1.115026 20 C 1.114991 21 O -0.711038 22 O -0.711025 23 O -0.809750 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044682 2 C 0.031703 3 C 0.031656 4 C 0.044688 9 C -0.033955 11 C -0.033886 15 C -0.041532 17 C -0.041562 19 C 1.115026 20 C 1.114991 21 O -0.711038 22 O -0.711025 23 O -0.809750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8574 Y= 0.0005 Z= -1.9276 Tot= 6.1664 N-N= 4.686230176680D+02 E-N=-8.394493871839D+02 KE=-4.711709516700D+01 Exact polarizability: 98.591 0.000 121.594 0.851 -0.001 82.627 Approx polarizability: 66.327 0.000 116.028 0.817 -0.001 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4446 -1.7388 -1.5094 -0.5274 -0.0104 0.4641 Low frequencies --- 1.1853 62.4098 111.7366 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5131303 23.5796125 8.9847901 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4446 62.4098 111.7366 Red. masses -- 6.7021 4.3322 6.8010 Frc consts -- 2.5681 0.0099 0.0500 IR Inten -- 71.5520 1.5329 3.4375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 2 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 3 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 5 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 6 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 7 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 8 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 12 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 13 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 14 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 15 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 16 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 17 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 18 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 19 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 4 5 6 A A A Frequencies -- 113.6083 166.3745 187.9999 Red. masses -- 7.1830 15.5206 2.2249 Frc consts -- 0.0546 0.2531 0.0463 IR Inten -- 0.2327 0.9930 0.4179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 2 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 3 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.02 4 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 5 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 6 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 7 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 8 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 11 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 12 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 13 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 14 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 15 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 16 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 17 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 18 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 19 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 20 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7799 241.4263 340.3315 Red. masses -- 4.0735 3.2226 3.0426 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6958 0.6167 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 2 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 3 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 4 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 5 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 6 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.34 7 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 8 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 9 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 10 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 11 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 12 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 13 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 14 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 15 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 16 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 17 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 18 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 19 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 20 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 21 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2925 447.5303 492.3637 Red. masses -- 10.8461 7.7053 2.1133 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4973 0.2210 0.3119 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 2 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 3 6 -0.03 0.01 -0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 4 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 5 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 6 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 7 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 8 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 9 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 10 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 11 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 12 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 13 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 14 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 15 6 0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 16 1 0.07 0.00 -0.01 -0.11 0.06 -0.02 0.53 -0.06 0.26 17 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 18 1 0.07 0.00 -0.01 0.11 0.06 0.02 -0.53 -0.06 -0.26 19 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 22 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 23 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6637 583.2015 600.5795 Red. masses -- 6.4142 5.5391 5.4331 Frc consts -- 1.1418 1.1100 1.1546 IR Inten -- 11.8661 0.8284 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.06 0.18 0.20 -0.12 -0.15 0.03 0.11 2 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 3 6 -0.04 -0.02 0.04 -0.09 -0.06 0.12 -0.05 -0.31 -0.02 4 6 -0.06 0.09 0.06 -0.18 0.20 0.12 -0.15 -0.03 0.11 5 1 0.05 0.05 -0.07 0.28 0.17 -0.12 0.11 -0.03 0.08 6 1 0.08 0.10 -0.12 0.19 0.14 -0.08 -0.16 -0.13 0.28 7 1 -0.05 0.05 0.07 -0.28 0.17 0.12 0.11 0.03 0.08 8 1 -0.08 0.10 0.12 -0.19 0.14 0.09 -0.16 0.13 0.28 9 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 10 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 11 6 -0.19 -0.13 0.01 0.06 0.05 0.02 0.04 0.01 0.05 12 1 -0.32 -0.33 0.11 0.12 0.09 0.01 0.06 0.00 0.06 13 1 0.03 -0.02 -0.02 0.06 -0.06 -0.06 -0.07 -0.30 0.00 14 1 -0.03 -0.02 0.02 -0.06 -0.06 0.06 -0.07 0.30 0.00 15 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.19 16 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 0.15 0.19 -0.01 17 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 18 1 -0.05 -0.02 -0.12 0.09 -0.04 -0.26 0.15 -0.19 -0.01 19 6 0.23 0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 0.08 20 6 -0.23 0.13 0.04 0.09 -0.04 0.00 0.07 0.00 0.08 21 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 -0.02 -0.01 -0.02 22 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 23 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8473 698.3462 732.3183 Red. masses -- 7.2715 12.1319 5.9001 Frc consts -- 1.9685 3.4860 1.8643 IR Inten -- 6.6267 1.4001 5.9350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 2 6 0.03 0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 3 6 0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 4 6 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 6 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 7 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 8 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 9 6 0.05 0.03 0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 10 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 11 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 12 1 0.31 0.09 0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 13 1 0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 14 1 0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 15 6 0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 16 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 17 6 0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 18 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 19 6 -0.26 0.04 -0.36 0.06 0.39 0.06 0.09 0.05 0.31 20 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 21 8 0.05 0.06 0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 22 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 23 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3471 800.3057 801.8237 Red. masses -- 6.3593 1.2579 1.1393 Frc consts -- 2.2408 0.4747 0.4316 IR Inten -- 2.2959 0.8981 62.5843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 2 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 5 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 6 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 7 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 8 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 11 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 12 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 13 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 14 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 15 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 16 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 17 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 18 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 19 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6805 895.8261 973.9999 Red. masses -- 1.5251 1.1396 1.5954 Frc consts -- 0.6954 0.5388 0.8918 IR Inten -- 1.6596 15.7500 0.1909 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 2 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 3 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 4 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 5 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 6 1 0.15 0.02 -0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 7 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 8 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 9 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 12 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 13 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 14 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 15 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 16 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 17 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 18 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 19 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7570 982.9008 995.1514 Red. masses -- 1.3121 1.4263 1.9001 Frc consts -- 0.7436 0.8119 1.1087 IR Inten -- 1.7850 6.1686 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 2 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 3 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 4 6 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.08 5 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 6 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 7 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 8 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 9 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 11 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 12 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 13 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 14 1 0.38 0.05 0.23 -0.19 -0.03 -0.14 -0.26 0.06 -0.14 15 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 16 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 17 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 18 1 -0.19 -0.01 -0.15 0.49 0.03 0.26 0.10 -0.08 -0.02 19 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7421 1060.3903 1071.3848 Red. masses -- 2.1777 1.6517 1.9844 Frc consts -- 1.4382 1.0942 1.3421 IR Inten -- 1.7688 2.3118 7.1422 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 2 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 3 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 4 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 5 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 6 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 7 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 8 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 9 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 10 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 11 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 12 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 13 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 14 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 15 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 16 1 -0.09 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 17 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 18 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 19 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 20 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 21 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 31 32 33 A A A Frequencies -- 1094.0720 1099.5564 1099.6910 Red. masses -- 1.5966 2.3371 1.7801 Frc consts -- 1.1260 1.6648 1.2684 IR Inten -- 5.1824 7.7842 13.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 4 6 -0.03 0.03 0.02 -0.01 0.02 0.01 -0.10 -0.01 0.02 5 1 -0.06 0.05 0.05 0.01 -0.04 -0.01 0.08 -0.25 -0.10 6 1 0.05 -0.19 -0.01 0.01 -0.03 -0.04 0.23 -0.18 -0.22 7 1 -0.06 -0.05 0.05 0.01 0.03 0.00 -0.08 -0.25 0.10 8 1 0.05 0.19 -0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 9 6 0.11 0.03 -0.06 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 10 1 -0.27 0.55 0.16 0.43 -0.42 -0.28 0.01 0.13 0.14 11 6 0.11 -0.03 -0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 12 1 -0.27 -0.55 0.16 0.42 0.43 -0.29 -0.02 0.12 -0.14 13 1 -0.03 0.03 -0.16 0.03 0.00 -0.06 -0.05 0.11 -0.16 14 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 0.05 0.11 0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 16 1 0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.14 -0.34 -0.19 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 18 1 0.02 0.03 -0.01 -0.01 0.01 0.00 -0.14 -0.34 0.19 19 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 20 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 21 8 -0.02 0.05 0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 22 8 -0.02 -0.05 0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 23 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4572 1170.7261 1182.0098 Red. masses -- 1.2127 1.1503 1.2223 Frc consts -- 0.9705 0.9289 1.0062 IR Inten -- 1.6767 1.5615 0.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 2 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 3 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 4 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 5 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 6 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 7 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 8 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 13 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 14 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 15 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 16 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 17 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 18 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5399 1204.1013 1208.9412 Red. masses -- 1.4138 1.1483 3.0755 Frc consts -- 1.2026 0.9810 2.6484 IR Inten -- 1.1215 32.7945 234.3273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 2 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 3 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 5 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 6 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 7 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 8 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.02 10 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 11 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 12 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 13 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 14 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 15 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 16 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 17 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 18 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 19 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 20 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4237 1306.5676 1335.6716 Red. masses -- 1.1164 2.8474 1.3215 Frc consts -- 1.0121 2.8639 1.3891 IR Inten -- 2.6936 10.9747 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 2 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 5 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 6 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 7 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 8 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 9 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 11 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 12 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 13 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 14 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 15 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 16 1 0.02 -0.04 -0.04 0.01 -0.08 -0.05 -0.07 0.39 0.22 17 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 18 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 19 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4243 1391.5070 1403.8475 Red. masses -- 1.1131 8.0451 1.4330 Frc consts -- 1.2697 9.1781 1.6639 IR Inten -- 2.6366 207.5798 10.5843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.02 0.02 -0.01 -0.01 -0.08 0.08 0.05 2 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 3 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 4 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 5 1 0.44 0.24 0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 6 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 7 1 -0.44 0.24 -0.08 -0.16 0.06 -0.02 0.48 -0.12 0.03 8 1 -0.07 0.25 0.41 -0.02 0.08 0.14 0.11 -0.17 -0.41 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 10 1 -0.03 0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 11 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 12 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 13 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 14 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 15 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 16 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 17 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 18 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 19 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 20 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1408.2390 1441.3816 1479.9988 Red. masses -- 2.1031 2.3166 5.6587 Frc consts -- 2.4573 2.8357 7.3027 IR Inten -- 1.5201 3.1187 98.1911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 2 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 3 6 0.03 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 4 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 5 1 -0.21 -0.38 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 6 1 0.05 -0.34 0.25 -0.17 0.30 0.19 -0.13 0.16 0.09 7 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 8 1 0.05 0.34 0.24 0.17 0.30 -0.19 -0.13 -0.16 0.09 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 12 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 13 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 14 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 15 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 16 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 17 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 18 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9573 1672.5004 1695.3928 Red. masses -- 4.5389 9.5411 8.4342 Frc consts -- 6.3831 15.7247 14.2836 IR Inten -- 2.8033 13.5674 18.2380 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 2 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 3 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 4 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 5 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 6 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 7 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 8 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 12 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 13 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 14 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 15 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 16 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 17 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 18 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3521 2175.7811 2985.5963 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1667 35.9181 5.7044 IR Inten -- 616.7894 199.8343 0.5080 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 -0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 9 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 20 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.1153 3078.4303 3079.3230 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8250 5.8570 5.8772 IR Inten -- 11.2912 6.3269 2.0406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 5 1 0.00 -0.14 0.36 0.04 -0.20 0.58 -0.04 0.17 -0.50 6 1 0.51 0.20 0.21 -0.36 -0.12 -0.18 0.34 0.12 0.17 7 1 0.00 0.14 0.36 0.04 0.18 0.52 0.04 0.19 0.56 8 1 0.51 -0.20 0.21 -0.32 0.11 -0.16 -0.38 0.13 -0.18 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4682 3165.4356 3179.5184 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6779 10.5025 46.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 3 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.01 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 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.09 0.67 0.07 0.10 0.67 0.07 -0.02 -0.16 -0.02 14 1 -0.10 0.68 -0.07 0.09 -0.66 0.07 0.02 -0.16 0.02 15 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 16 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 17 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 18 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3189.8888 3220.1668 3226.9763 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6718 IR Inten -- 73.8768 52.8109 86.2477 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 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 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 -0.01 -0.02 0.02 -0.27 -0.42 0.50 -0.27 -0.42 0.50 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 -0.27 0.42 0.50 13 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 14 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 17 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.835232103.170842772.44088 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08863 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.79 160.76 163.46 239.38 270.49 (Kelvin) 319.09 347.36 489.66 564.42 643.90 708.40 790.84 839.10 864.10 975.27 1004.76 1053.64 1112.67 1151.46 1153.64 1265.66 1288.89 1401.37 1411.09 1414.17 1431.80 1523.29 1525.66 1541.48 1574.12 1582.01 1582.21 1676.83 1684.41 1700.65 1728.75 1732.43 1739.39 1784.69 1879.86 1921.73 2001.95 2002.07 2019.82 2026.14 2073.82 2129.39 2222.85 2406.35 2439.29 3020.50 3130.46 4295.60 4328.00 4429.17 4430.45 4552.96 4554.35 4574.61 4589.53 4633.10 4642.89 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.446 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.563 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340214D-68 -68.468248 -157.653967 Total V=0 0.421897D+17 16.625207 38.280953 Vib (Bot) 0.351820D-82 -82.453680 -189.856614 Vib (Bot) 1 0.330788D+01 0.519549 1.196306 Vib (Bot) 2 0.183231D+01 0.262998 0.605575 Vib (Bot) 3 0.180139D+01 0.255607 0.588556 Vib (Bot) 4 0.121270D+01 0.083753 0.192848 Vib (Bot) 5 0.106535D+01 0.027491 0.063301 Vib (Bot) 6 0.891224D+00 -0.050013 -0.115159 Vib (Bot) 7 0.811648D+00 -0.090632 -0.208689 Vib (Bot) 8 0.545486D+00 -0.263216 -0.606078 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383953D+00 -0.415722 -0.957235 Vib (Bot) 11 0.336060D+00 -0.473583 -1.090466 Vib (Bot) 12 0.285599D+00 -0.544244 -1.253168 Vib (Bot) 13 0.260447D+00 -0.584280 -1.345355 Vib (Bot) 14 0.248478D+00 -0.604712 -1.392401 Vib (V=0) 0.436290D+03 2.639775 6.078306 Vib (V=0) 1 0.384545D+01 0.584947 1.346891 Vib (V=0) 2 0.239930D+01 0.380085 0.875178 Vib (V=0) 3 0.236949D+01 0.374655 0.862674 Vib (V=0) 4 0.181173D+01 0.258094 0.594282 Vib (V=0) 5 0.167685D+01 0.224493 0.516914 Vib (V=0) 6 0.152190D+01 0.182386 0.419960 Vib (V=0) 7 0.145330D+01 0.162354 0.373834 Vib (V=0) 8 0.123997D+01 0.093411 0.215087 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053237 0.122583 Vib (V=0) 11 0.110244D+01 0.042356 0.097528 Vib (V=0) 12 0.107582D+01 0.031739 0.073081 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015116 13.850316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009284 0.000012184 0.000007587 2 6 -0.000000356 -0.000003076 -0.000018866 3 6 0.000003469 -0.000005176 -0.000017483 4 6 -0.000004450 0.000002816 0.000001742 5 1 -0.000000681 0.000001309 0.000000315 6 1 -0.000001061 0.000000531 0.000001032 7 1 -0.000001822 -0.000006418 -0.000007141 8 1 0.000005123 -0.000005989 0.000003698 9 6 0.000010669 -0.000011127 -0.000000657 10 1 -0.000002555 -0.000002176 -0.000002001 11 6 0.000007888 0.000014562 0.000001566 12 1 0.000002220 0.000002347 0.000002033 13 1 -0.000000150 -0.000001476 0.000001244 14 1 0.000005161 0.000000204 -0.000002273 15 6 -0.000006571 0.000001789 0.000008542 16 1 0.000003237 0.000001349 0.000002137 17 6 0.000010030 -0.000000073 0.000017743 18 1 -0.000009266 -0.000001435 -0.000003589 19 6 -0.000003082 0.000001588 -0.000002882 20 6 -0.000003602 -0.000002957 0.000001788 21 8 0.000001599 0.000001136 0.000003577 22 8 0.000000159 0.000000004 -0.000000362 23 8 -0.000006675 0.000000086 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018866 RMS 0.000006083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014062 RMS 0.000003673 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 --- -0.15255 0.00180 0.00653 0.00896 0.01181 Eigenvalues --- 0.01215 0.01362 0.01425 0.02052 0.02155 Eigenvalues --- 0.02554 0.02804 0.03475 0.03665 0.03904 Eigenvalues --- 0.04033 0.04250 0.04591 0.04822 0.05162 Eigenvalues --- 0.06099 0.06533 0.07128 0.08026 0.08320 Eigenvalues --- 0.08716 0.10137 0.10349 0.10847 0.11120 Eigenvalues --- 0.11244 0.12522 0.14659 0.16745 0.16982 Eigenvalues --- 0.18562 0.19487 0.21424 0.27534 0.29993 Eigenvalues --- 0.31611 0.31679 0.32278 0.32784 0.33691 Eigenvalues --- 0.35287 0.35399 0.35794 0.35964 0.36594 Eigenvalues --- 0.37561 0.39266 0.40853 0.42011 0.42798 Eigenvalues --- 0.45770 0.49041 0.59159 0.61527 0.69474 Eigenvalues --- 0.75504 1.17466 1.18558 Eigenvectors required to have negative eigenvalues: R5 R14 R10 R19 R7 1 0.60881 -0.23580 -0.20738 0.19991 -0.17001 D1 D38 D27 D34 D45 1 -0.16278 -0.15764 0.15657 0.15453 0.15226 Angle between quadratic step and forces= 77.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017991 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81672 -0.00001 0.00000 -0.00003 -0.00003 2.81670 R2 2.87797 0.00001 0.00000 0.00001 0.00001 2.87799 R3 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 4.08634 -0.00001 0.00000 -0.00002 -0.00002 4.08632 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R8 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R11 2.12106 0.00001 0.00000 0.00003 0.00003 2.12109 R12 2.12803 0.00001 0.00000 0.00002 0.00002 2.12805 R13 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R14 2.66170 -0.00001 0.00000 -0.00004 -0.00004 2.66166 R15 2.81422 0.00001 0.00000 0.00002 0.00002 2.81424 R16 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R17 2.81422 0.00001 0.00000 0.00002 0.00002 2.81424 R18 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R19 2.64039 0.00000 0.00000 0.00002 0.00002 2.64040 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 A1 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A2 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A3 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A4 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A5 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A6 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A7 1.65515 0.00000 0.00000 0.00005 0.00005 1.65520 A8 2.02911 0.00000 0.00000 -0.00004 -0.00004 2.02907 A9 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A10 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A11 1.68859 0.00000 0.00000 0.00002 0.00002 1.68861 A12 2.09388 0.00000 0.00000 0.00003 0.00003 2.09392 A13 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A14 2.09299 0.00000 0.00000 0.00004 0.00004 2.09302 A15 2.09394 0.00000 0.00000 -0.00002 -0.00002 2.09392 A16 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A17 1.90374 0.00000 0.00000 0.00003 0.00003 1.90377 A18 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A19 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A20 1.85772 0.00000 0.00000 -0.00002 -0.00002 1.85771 A21 1.54666 0.00000 0.00000 0.00005 0.00005 1.54671 A22 1.87755 -0.00001 0.00000 0.00002 0.00002 1.87757 A23 1.74581 0.00000 0.00000 -0.00009 -0.00009 1.74572 A24 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A25 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A26 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A27 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A28 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A29 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A30 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A31 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A32 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A33 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 A34 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A35 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A36 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A37 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A38 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A39 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A40 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A41 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A42 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A43 3.90332 0.00000 0.00000 -0.00002 -0.00002 3.90330 A44 2.15993 0.00000 0.00000 0.00001 0.00001 2.15994 D1 -1.19468 0.00001 0.00000 0.00022 0.00022 -1.19446 D2 -2.96500 0.00000 0.00000 0.00021 0.00021 -2.96480 D3 0.56193 0.00000 0.00000 0.00028 0.00028 0.56220 D4 0.96526 0.00000 0.00000 0.00022 0.00022 0.96548 D5 -0.80506 0.00000 0.00000 0.00021 0.00021 -0.80486 D6 2.72187 0.00000 0.00000 0.00028 0.00028 2.72214 D7 2.98145 0.00000 0.00000 0.00023 0.00023 2.98168 D8 1.21113 0.00000 0.00000 0.00021 0.00021 1.21134 D9 -1.54512 0.00000 0.00000 0.00028 0.00028 -1.54484 D10 0.00038 0.00000 0.00000 -0.00039 -0.00039 0.00000 D11 -2.09065 0.00000 0.00000 -0.00038 -0.00038 -2.09103 D12 -2.16086 0.00000 0.00000 -0.00038 -0.00038 -2.16125 D13 2.03129 0.00000 0.00000 -0.00038 -0.00038 2.03091 D14 2.09143 0.00000 0.00000 -0.00040 -0.00040 2.09103 D15 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D16 -1.12190 0.00000 0.00000 0.00011 0.00011 -1.12178 D17 1.10661 0.00000 0.00000 0.00013 0.00013 1.10674 D18 3.05364 0.00000 0.00000 0.00011 0.00011 3.05374 D19 0.92730 0.00000 0.00000 0.00009 0.00009 0.92739 D20 -3.12738 0.00000 0.00000 0.00010 0.00010 -3.12728 D21 -1.18035 0.00000 0.00000 0.00008 0.00008 -1.18027 D22 3.05051 0.00000 0.00000 0.00013 0.00013 3.05064 D23 -1.00417 0.00000 0.00000 0.00015 0.00015 -1.00402 D24 0.94286 0.00000 0.00000 0.00012 0.00012 0.94299 D25 -0.58777 0.00000 0.00000 0.00000 0.00000 -0.58778 D26 2.72318 0.00000 0.00000 0.00021 0.00021 2.72339 D27 1.14980 -0.00001 0.00000 0.00006 0.00006 1.14986 D28 -1.82243 0.00000 0.00000 0.00027 0.00027 -1.82216 D29 2.95349 0.00000 0.00000 0.00008 0.00008 2.95357 D30 -0.01874 0.00000 0.00000 0.00029 0.00029 -0.01845 D31 2.96457 0.00000 0.00000 0.00023 0.00023 2.96480 D32 0.80464 0.00000 0.00000 0.00022 0.00022 0.80486 D33 -1.21160 0.00000 0.00000 0.00025 0.00025 -1.21134 D34 -0.56249 0.00000 0.00000 0.00029 0.00029 -0.56220 D35 -2.72241 0.00000 0.00000 0.00027 0.00027 -2.72214 D36 1.54453 0.00000 0.00000 0.00031 0.00031 1.54484 D37 -2.72341 0.00000 0.00000 0.00003 0.00003 -2.72339 D38 0.58779 0.00000 0.00000 -0.00002 -0.00002 0.58778 D39 0.01836 0.00000 0.00000 0.00009 0.00009 0.01845 D40 -2.95362 0.00000 0.00000 0.00005 0.00005 -2.95357 D41 -1.77225 0.00000 0.00000 -0.00003 -0.00003 -1.77228 D42 1.86270 0.00000 0.00000 -0.00005 -0.00005 1.86265 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D44 -2.64828 0.00000 0.00000 0.00003 0.00003 -2.64825 D45 2.64819 0.00000 0.00000 0.00006 0.00006 2.64825 D46 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D47 1.20269 0.00000 0.00000 -0.00016 -0.00016 1.20254 D48 -1.94915 0.00001 0.00000 -0.00007 -0.00007 -1.94921 D49 -0.44393 0.00000 0.00000 -0.00016 -0.00016 -0.44409 D50 2.68742 0.00000 0.00000 -0.00007 -0.00007 2.68735 D51 -3.12561 0.00000 0.00000 -0.00017 -0.00017 -3.12578 D52 0.00574 0.00000 0.00000 -0.00008 -0.00008 0.00566 D53 3.12579 0.00000 0.00000 -0.00001 -0.00001 3.12578 D54 -0.00567 0.00000 0.00000 0.00001 0.00001 -0.00566 D55 0.44412 0.00000 0.00000 -0.00004 -0.00004 0.44409 D56 -2.68734 0.00000 0.00000 -0.00001 -0.00001 -2.68735 D57 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D58 2.97306 -0.00001 0.00000 -0.00032 -0.00032 2.97273 D59 -2.97257 0.00000 0.00000 -0.00016 -0.00016 -2.97273 D60 0.00037 -0.00001 0.00000 -0.00037 -0.00037 0.00000 D61 -0.00929 0.00000 0.00000 0.00008 0.00008 -0.00921 D62 3.12419 0.00000 0.00000 0.00016 0.00016 3.12435 D63 0.00926 0.00000 0.00000 -0.00006 -0.00006 0.00921 D64 -3.12431 0.00000 0.00000 -0.00004 -0.00004 -3.12435 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-7.463069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1624 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,17) 1.393 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 1.393 -DE/DX = 0.0 ! ! R11 R(4,7) 1.1224 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R15 R(9,19) 1.4892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R17 R(11,20) 1.4892 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1006 -DE/DX = 0.0 ! ! R19 R(15,17) 1.3972 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1006 -DE/DX = 0.0 ! ! R21 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R22 R(19,23) 1.409 -DE/DX = 0.0 ! ! R23 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5595 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0828 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.4567 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9448 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.0782 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4382 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.8333 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2592 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.9231 -DE/DX = 0.0 ! ! A10 A(9,2,14) 98.0386 -DE/DX = 0.0 ! ! A11 A(9,2,17) 96.7489 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.9707 -DE/DX = 0.0 ! ! A13 A(4,3,13) 116.2571 -DE/DX = 0.0 ! ! A14 A(4,3,15) 119.9192 -DE/DX = 0.0 ! ! A15 A(13,3,15) 119.9738 -DE/DX = 0.0 ! ! A16 A(1,4,3) 113.5601 -DE/DX = 0.0 ! ! A17 A(1,4,8) 109.0763 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.0836 -DE/DX = 0.0 ! ! A19 A(3,4,8) 107.4572 -DE/DX = 0.0 ! ! A20 A(7,4,8) 106.4397 -DE/DX = 0.0 ! ! A21 A(2,9,10) 88.6174 -DE/DX = 0.0 ! ! A22 A(2,9,11) 107.5759 -DE/DX = 0.0 ! ! A23 A(2,9,19) 100.0275 -DE/DX = 0.0 ! ! A24 A(10,9,11) 126.1487 -DE/DX = 0.0 ! ! A25 A(10,9,19) 120.5092 -DE/DX = 0.0 ! ! A26 A(11,9,19) 106.9982 -DE/DX = 0.0 ! ! A27 A(9,11,12) 126.1479 -DE/DX = 0.0 ! ! A28 A(9,11,20) 106.9982 -DE/DX = 0.0 ! ! A29 A(12,11,20) 120.5098 -DE/DX = 0.0 ! ! A30 A(3,15,16) 120.731 -DE/DX = 0.0 ! ! A31 A(3,15,17) 118.2159 -DE/DX = 0.0 ! ! A32 A(16,15,17) 120.3289 -DE/DX = 0.0 ! ! A33 A(2,17,15) 118.2172 -DE/DX = 0.0 ! ! A34 A(2,17,18) 120.7316 -DE/DX = 0.0 ! ! A35 A(15,17,18) 120.3292 -DE/DX = 0.0 ! ! A36 A(9,19,21) 134.7615 -DE/DX = 0.0 ! ! A37 A(9,19,23) 109.018 -DE/DX = 0.0 ! ! A38 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A39 A(11,20,22) 134.7617 -DE/DX = 0.0 ! ! A40 A(11,20,23) 109.018 -DE/DX = 0.0 ! ! A41 A(22,20,23) 116.2182 -DE/DX = 0.0 ! ! A42 A(19,23,20) 107.9648 -DE/DX = 0.0 ! ! A43 L(1,4,7,3,-1) 223.6437 -DE/DX = 0.0 ! ! A44 L(1,4,7,3,-2) 123.7546 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -68.4501 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.8821 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.1962 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.3052 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -46.1268 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 155.9515 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 170.8247 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.3927 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -88.529 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0221 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -119.7855 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -123.8084 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) 116.3841 -DE/DX = 0.0 ! ! D14 D(6,1,4,3) 119.83 -DE/DX = 0.0 ! ! D15 D(6,1,4,8) 0.0224 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) -64.28 -DE/DX = 0.0 ! ! D17 D(1,2,9,11) 63.4038 -DE/DX = 0.0 ! ! D18 D(1,2,9,19) 174.9606 -DE/DX = 0.0 ! ! D19 D(14,2,9,10) 53.1304 -DE/DX = 0.0 ! ! D20 D(14,2,9,11) -179.1858 -DE/DX = 0.0 ! ! D21 D(14,2,9,19) -67.6291 -DE/DX = 0.0 ! ! D22 D(17,2,9,10) 174.7816 -DE/DX = 0.0 ! ! D23 D(17,2,9,11) -57.5346 -DE/DX = 0.0 ! ! D24 D(17,2,9,19) 54.0222 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -33.6769 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 156.0267 -DE/DX = 0.0 ! ! D27 D(9,2,17,15) 65.8787 -DE/DX = 0.0 ! ! D28 D(9,2,17,18) -104.4176 -DE/DX = 0.0 ! ! D29 D(14,2,17,15) 169.2225 -DE/DX = 0.0 ! ! D30 D(14,2,17,18) -1.0738 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) 169.8572 -DE/DX = 0.0 ! ! D32 D(13,3,4,7) 46.1026 -DE/DX = 0.0 ! ! D33 D(13,3,4,8) -69.4194 -DE/DX = 0.0 ! ! D34 D(15,3,4,1) -32.2283 -DE/DX = 0.0 ! ! D35 D(15,3,4,7) -155.9829 -DE/DX = 0.0 ! ! D36 D(15,3,4,8) 88.4951 -DE/DX = 0.0 ! ! D37 D(4,3,15,16) -156.0399 -DE/DX = 0.0 ! ! D38 D(4,3,15,17) 33.6781 -DE/DX = 0.0 ! ! D39 D(13,3,15,16) 1.0519 -DE/DX = 0.0 ! ! D40 D(13,3,15,17) -169.2301 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -101.5425 -DE/DX = 0.0 ! ! D42 D(2,9,11,20) 106.7251 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -0.0026 -DE/DX = 0.0 ! ! D44 D(10,9,11,20) -151.735 -DE/DX = 0.0 ! ! D45 D(19,9,11,12) 151.73 -DE/DX = 0.0 ! ! D46 D(19,9,11,20) -0.0024 -DE/DX = 0.0 ! ! D47 D(2,9,19,21) 68.9093 -DE/DX = 0.0 ! ! D48 D(2,9,19,23) -111.6778 -DE/DX = 0.0 ! ! D49 D(10,9,19,21) -25.4352 -DE/DX = 0.0 ! ! D50 D(10,9,19,23) 153.9777 -DE/DX = 0.0 ! ! D51 D(11,9,19,21) -179.084 -DE/DX = 0.0 ! ! D52 D(11,9,19,23) 0.3289 -DE/DX = 0.0 ! ! D53 D(9,11,20,22) 179.0946 -DE/DX = 0.0 ! ! D54 D(9,11,20,23) -0.3248 -DE/DX = 0.0 ! ! D55 D(12,11,20,22) 25.4463 -DE/DX = 0.0 ! ! D56 D(12,11,20,23) -153.973 -DE/DX = 0.0 ! ! D57 D(3,15,17,2) 0.0068 -DE/DX = 0.0 ! ! D58 D(3,15,17,18) 170.3436 -DE/DX = 0.0 ! ! D59 D(16,15,17,2) -170.3157 -DE/DX = 0.0 ! ! D60 D(16,15,17,18) 0.0211 -DE/DX = 0.0 ! ! D61 D(9,19,23,20) -0.5323 -DE/DX = 0.0 ! ! D62 D(21,19,23,20) 179.003 -DE/DX = 0.0 ! ! D63 D(11,20,23,19) 0.5308 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 16:40:39 2014.