Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8332. 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 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exe rcise2_TS_endo_opt_min_pm6_trial1.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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; 1/14=-1,18=20,19=15,26=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; ------------------------------------ exercise2_TS_endo_opt_min_pm6_trial1 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73593 1.1008 2.16494 C 0.65923 1.1008 2.16494 C 1.35677 2.30855 2.16494 C 0.65912 3.51706 2.16374 C -0.73571 3.51698 2.16326 C -1.43331 2.30878 2.16425 H -1.28569 0.14849 2.16539 H 1.20874 0.14829 2.16625 H 2.45645 2.30863 2.16557 H 0.975 4.0654 3.02655 H -1.0522 4.06552 3.02572 H -2.53291 2.30896 2.16407 H 0.9756 4.06403 1.30027 H -1.05161 4.06376 1.29946 C -0.16366 2.70869 0.41267 C 1.29407 2.97911 0.0692 C 1.00498 0.54484 0.2979 H -0.83879 3.15097 -0.36195 H 1.37283 3.46888 -0.93407 H 0.84304 0.41047 -0.7512 H 1.19657 0.52383 1.3504 O 2.0293 1.64651 0.06617 O -0.35484 1.20094 0.49126 Add virtual bond connecting atoms H21 and H8 Dist= 1.70D+00. The following ModRedundant input section has been read: B 6 15 F B 3 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(3,16) 2.2013 Frozen ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,14) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! R16 R(6,15) 2.2 Frozen ! ! R17 R(8,21) 0.8982 estimate D2E/DX2 ! ! R18 R(15,16) 1.5219 estimate D2E/DX2 ! ! R19 R(15,18) 1.1187 estimate D2E/DX2 ! ! R20 R(15,23) 1.5219 estimate D2E/DX2 ! ! R21 R(16,19) 1.1192 estimate D2E/DX2 ! ! R22 R(16,22) 1.522 estimate D2E/DX2 ! ! R23 R(17,20) 1.07 estimate D2E/DX2 ! ! R24 R(17,21) 1.07 estimate D2E/DX2 ! ! R25 R(17,22) 1.522 estimate D2E/DX2 ! ! R26 R(17,23) 1.5222 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A12 A(3,4,13) 107.1891 estimate D2E/DX2 ! ! A13 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A14 A(5,4,13) 107.1891 estimate D2E/DX2 ! ! A15 A(10,4,13) 107.5441 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A18 A(4,5,14) 107.1866 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.1866 estimate D2E/DX2 ! ! A21 A(11,5,14) 107.5423 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! A25 A(2,8,21) 68.2835 estimate D2E/DX2 ! ! A26 A(16,15,18) 110.5822 estimate D2E/DX2 ! ! A27 A(16,15,23) 107.9403 estimate D2E/DX2 ! ! A28 A(18,15,23) 110.5873 estimate D2E/DX2 ! ! A29 A(15,16,19) 110.3329 estimate D2E/DX2 ! ! A30 A(15,16,22) 107.9138 estimate D2E/DX2 ! ! A31 A(19,16,22) 110.3269 estimate D2E/DX2 ! ! A32 A(20,17,22) 92.4916 estimate D2E/DX2 ! ! A33 A(20,17,23) 92.4916 estimate D2E/DX2 ! ! A34 A(21,17,22) 92.4916 estimate D2E/DX2 ! ! A35 A(21,17,23) 92.4916 estimate D2E/DX2 ! ! A36 A(22,17,23) 107.9735 estimate D2E/DX2 ! ! A37 A(8,21,17) 154.6997 estimate D2E/DX2 ! ! A38 A(16,22,17) 107.9592 estimate D2E/DX2 ! ! A39 A(15,23,17) 107.9539 estimate D2E/DX2 ! ! A40 L(20,17,21,22,-1) 184.9832 estimate D2E/DX2 ! ! A41 L(20,17,21,22,-2) 186.8639 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(1,2,8,21) 102.2939 estimate D2E/DX2 ! ! D14 D(3,2,8,21) -77.7852 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -122.3596 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D19 D(9,3,4,10) -57.5909 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 57.6217 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D23 D(3,4,5,14) -122.3828 estimate D2E/DX2 ! ! D24 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D25 D(10,4,5,11) 0.0153 estimate D2E/DX2 ! ! D26 D(10,4,5,14) 115.2235 estimate D2E/DX2 ! ! D27 D(13,4,5,6) 122.4068 estimate D2E/DX2 ! ! D28 D(13,4,5,11) -115.1973 estimate D2E/DX2 ! ! D29 D(13,4,5,14) 0.0109 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 57.5922 estimate D2E/DX2 ! ! D34 D(14,5,6,1) 122.3583 estimate D2E/DX2 ! ! D35 D(14,5,6,12) -57.616 estimate D2E/DX2 ! ! D36 D(2,8,21,17) -124.848 estimate D2E/DX2 ! ! D37 D(18,15,16,19) -5.7618 estimate D2E/DX2 ! ! D38 D(18,15,16,22) -126.3671 estimate D2E/DX2 ! ! D39 D(23,15,16,19) 115.3286 estimate D2E/DX2 ! ! D40 D(23,15,16,22) -5.2768 estimate D2E/DX2 ! ! D41 D(16,15,23,17) 4.1024 estimate D2E/DX2 ! ! D42 D(18,15,23,17) 125.1895 estimate D2E/DX2 ! ! D43 D(15,16,22,17) 4.4355 estimate D2E/DX2 ! ! D44 D(19,16,22,17) -116.1737 estimate D2E/DX2 ! ! D45 D(22,17,21,8) -156.8191 estimate D2E/DX2 ! ! D46 D(23,17,21,8) 95.0581 estimate D2E/DX2 ! ! D47 D(20,17,22,16) 91.5312 estimate D2E/DX2 ! ! D48 D(21,17,22,16) -95.3327 estimate D2E/DX2 ! ! D49 D(23,17,22,16) -1.9007 estimate D2E/DX2 ! ! D50 D(20,17,23,15) -94.7924 estimate D2E/DX2 ! ! D51 D(21,17,23,15) 92.0715 estimate D2E/DX2 ! ! D52 D(22,17,23,15) -1.3604 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 129 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735928 1.100802 2.164936 2 6 0 0.659232 1.100802 2.164936 3 6 0 1.356770 2.308553 2.164936 4 6 0 0.659116 3.517062 2.163737 5 6 0 -0.735709 3.516984 2.163258 6 6 0 -1.433310 2.308778 2.164254 7 1 0 -1.285687 0.148485 2.165386 8 1 0 1.208740 0.148289 2.166251 9 1 0 2.456450 2.308633 2.165570 10 1 0 0.975003 4.065396 3.026550 11 1 0 -1.052204 4.065521 3.025718 12 1 0 -2.532914 2.308961 2.164074 13 1 0 0.975596 4.064026 1.300273 14 1 0 -1.051612 4.063756 1.299461 15 6 0 -0.163657 2.708694 0.412670 16 6 0 1.294069 2.979113 0.069203 17 6 0 1.004980 0.544844 0.297905 18 1 0 -0.838792 3.150972 -0.361945 19 1 0 1.372832 3.468885 -0.934071 20 1 0 0.843044 0.410469 -0.751200 21 1 0 1.196565 0.523833 1.350404 22 8 0 2.029300 1.646506 0.066174 23 8 0 -0.354837 1.200938 0.491256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.529540 3.102970 1.993645 1.070000 1.993129 14 H 3.102869 3.529183 3.103238 1.993097 1.070000 15 C 2.446068 2.516525 2.354198 2.096820 2.011253 16 C 3.470020 2.884990 2.201290 2.253803 2.965531 17 C 2.612596 1.978494 2.592341 3.526334 3.917034 18 H 3.255596 3.582234 3.451853 2.959193 2.553673 19 H 4.433794 3.964957 3.309150 3.179328 3.747226 20 H 3.387265 3.002365 3.517170 4.263990 4.542792 21 H 2.175060 1.133616 1.968339 3.147981 3.654227 22 O 3.514126 2.565089 2.301175 3.126685 3.942300 23 O 1.719437 1.959482 2.637729 3.031456 2.881792 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.103100 4.603750 4.017272 2.454015 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.027207 12 H 1.099604 2.494641 4.320704 4.989364 4.016766 13 H 3.103254 4.603616 4.017122 2.454195 1.726278 14 H 1.993366 4.016710 4.603411 4.017101 2.662706 15 C 2.200000 3.299338 3.393257 3.177683 3.157461 16 C 3.503881 4.365957 3.523983 2.489062 3.166657 17 C 3.541184 2.981902 1.920805 2.950575 4.454289 18 H 2.728447 3.949942 4.427219 4.237510 3.950686 19 H 4.338190 5.263023 4.545908 3.482555 4.024998 20 H 4.157552 3.620305 2.951947 3.835838 5.258070 21 H 3.280949 2.639443 0.898214 2.331806 3.924440 22 O 4.102465 4.199988 2.707083 2.242395 3.965653 23 O 2.278012 2.185601 2.521597 3.454512 4.049853 11 12 13 14 15 11 H 0.000000 12 H 2.453657 0.000000 13 H 2.662544 4.016969 0.000000 14 H 1.726259 2.453797 2.027207 0.000000 15 C 3.075471 2.973312 1.980571 1.846905 0.000000 16 C 3.927629 4.413999 1.671524 2.862203 1.521861 17 C 4.905929 4.371658 3.659268 4.197073 2.461936 18 H 3.515425 3.155916 2.624621 1.907547 1.118680 19 H 4.681528 5.118474 2.346120 3.349696 2.179999 20 H 5.587171 4.847699 4.192205 4.597982 2.765841 21 H 4.517433 4.213996 3.547437 4.193799 2.739191 22 O 4.909808 5.064961 2.911649 4.105620 2.461171 23 O 3.887886 2.961428 3.259115 3.055228 1.521858 16 17 18 19 20 16 C 0.000000 17 C 2.462020 0.000000 18 H 2.182778 3.259877 0.000000 19 H 1.119213 3.194228 2.306442 0.000000 20 H 2.733938 1.070000 3.238896 3.109344 0.000000 21 H 2.771170 1.070000 3.738539 3.731384 2.134143 22 O 1.521977 1.522035 3.266903 2.180024 1.898180 23 O 2.461488 1.522152 2.182841 3.187472 1.898277 21 22 23 21 H 0.000000 22 O 1.898180 0.000000 23 O 1.898277 2.462384 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821985 1.473732 0.307906 2 6 0 -0.119169 0.822461 1.105744 3 6 0 -0.063736 -0.562549 1.260327 4 6 0 0.932489 -1.297073 0.615946 5 6 0 1.873098 -0.645945 -0.182066 6 6 0 1.818102 0.739606 -0.335801 7 1 0 0.778374 2.565751 0.186519 8 1 0 -0.903899 1.401604 1.613714 9 1 0 -0.805151 -1.075886 1.889680 10 1 0 1.472474 -1.828367 1.371620 11 1 0 2.839557 -0.882255 0.211651 12 1 0 2.559851 1.252728 -0.964803 13 1 0 0.442538 -2.021801 -0.000186 14 1 0 1.809461 -1.075341 -1.160059 15 6 0 0.091755 -0.401076 -1.083174 16 6 0 -0.978558 -1.357426 -0.577321 17 6 0 -1.707363 0.938523 -0.068396 18 1 0 0.278100 -0.561081 -2.174558 19 1 0 -1.416388 -1.936759 -1.428976 20 1 0 -2.281958 1.013867 -0.967876 21 1 0 -1.218418 0.986020 0.882170 22 8 0 -2.056697 -0.532064 0.110291 23 8 0 -0.389073 1.019563 -0.825026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0916824 1.4952168 1.2605280 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 406.5672358156 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.596055261220 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 1.0157 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.27579 -1.16246 -1.04436 -1.03835 -0.97395 Alpha occ. eigenvalues -- -0.92326 -0.89398 -0.82146 -0.77838 -0.74433 Alpha occ. eigenvalues -- -0.70126 -0.66636 -0.63840 -0.59443 -0.57356 Alpha occ. eigenvalues -- -0.56322 -0.54916 -0.54164 -0.53063 -0.51451 Alpha occ. eigenvalues -- -0.47977 -0.47147 -0.46020 -0.43901 -0.43543 Alpha occ. eigenvalues -- -0.41794 -0.36541 -0.33751 -0.30116 -0.28510 Alpha virt. eigenvalues -- -0.03320 0.00236 0.04605 0.06940 0.08437 Alpha virt. eigenvalues -- 0.09255 0.13345 0.13894 0.14468 0.14994 Alpha virt. eigenvalues -- 0.16400 0.16687 0.17271 0.18009 0.18456 Alpha virt. eigenvalues -- 0.19000 0.20033 0.20525 0.20817 0.21268 Alpha virt. eigenvalues -- 0.21475 0.22559 0.23757 0.23876 0.24688 Alpha virt. eigenvalues -- 0.25211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.802965 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.434004 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904535 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.392473 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201812 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.507656 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875864 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.772613 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833805 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.836468 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833082 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.784175 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860686 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.758314 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.220407 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.064289 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853281 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817350 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.844146 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.665835 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.482573 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.412308 Mulliken charges: 1 1 C 0.197035 2 C -0.434004 3 C 0.095465 4 C -0.392473 5 C -0.201812 6 C -0.507656 7 H 0.124136 8 H 0.227387 9 H 0.158641 10 H 0.166195 11 H 0.163532 12 H 0.166918 13 H 0.215825 14 H 0.139314 15 C 0.241686 16 C -0.220407 17 C -0.064289 18 H 0.146719 19 H 0.182650 20 H 0.155854 21 H 0.334165 22 O -0.482573 23 O -0.412308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321170 2 C -0.206618 3 C 0.254106 4 C -0.010453 5 C 0.101035 6 C -0.340738 15 C 0.388405 16 C -0.037757 17 C 0.425730 22 O -0.482573 23 O -0.412308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2652 Y= -0.5822 Z= -0.7058 Tot= 1.5614 N-N= 4.065672358156D+02 E-N=-7.349345765549D+02 KE=-3.796281227180D+01 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 -0.103458677 -0.002940805 0.026227349 2 6 0.027379472 0.109691794 0.235267183 3 6 0.056675927 -0.085795930 0.055980599 4 6 0.091807936 0.074622121 0.076143578 5 6 -0.090428243 0.059818656 0.025908298 6 6 -0.064069285 -0.100309308 0.021785891 7 1 -0.000068605 0.000853134 0.006891074 8 1 0.017323935 -0.070328246 0.136377243 9 1 0.001057361 0.000857611 0.004592526 10 1 0.017663140 0.022531956 0.028343568 11 1 -0.016909512 0.024831339 0.025042981 12 1 0.008416441 -0.000152382 0.001385305 13 1 0.031281123 0.064246366 0.000201407 14 1 -0.030850002 0.045192272 -0.018324189 15 6 0.062047492 -0.068267915 -0.190310155 16 6 -0.063959323 -0.109158826 -0.075062123 17 6 -0.003896154 0.060277760 -0.198740122 18 1 -0.008042474 -0.004064556 0.028814946 19 1 0.015946760 0.000926737 0.028785614 20 1 0.005542337 -0.041218810 -0.012678363 21 1 0.095433612 -0.093021071 -0.122089216 22 8 -0.035484429 0.055538445 -0.005064769 23 8 -0.013408831 0.055869658 -0.079478623 ------------------------------------------------------------------- Cartesian Forces: Max 0.235267183 RMS 0.069754773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.573571411 RMS 0.101130912 Search for a local minimum. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00312 0.00370 0.00972 0.01990 Eigenvalues --- 0.02056 0.02153 0.02153 0.02154 0.02155 Eigenvalues --- 0.02156 0.03783 0.03845 0.04267 0.04411 Eigenvalues --- 0.04607 0.05155 0.06580 0.06792 0.07704 Eigenvalues --- 0.09635 0.10371 0.11021 0.11026 0.11056 Eigenvalues --- 0.12007 0.12303 0.13253 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.20586 0.21860 0.22004 Eigenvalues --- 0.22120 0.23405 0.23706 0.28723 0.29195 Eigenvalues --- 0.30025 0.30138 0.30171 0.31644 0.31698 Eigenvalues --- 0.33585 0.33718 0.33725 0.33726 0.36635 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42126 0.42211 0.46218 0.46425 0.46446 Eigenvalues --- 0.464751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01020098D+00 EMin= 2.30464810D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.12663963 RMS(Int)= 0.02653899 Iteration 2 RMS(Cart)= 0.11484113 RMS(Int)= 0.01669104 Iteration 3 RMS(Cart)= 0.09473589 RMS(Int)= 0.00884261 Iteration 4 RMS(Cart)= 0.01117929 RMS(Int)= 0.00731140 Iteration 5 RMS(Cart)= 0.00120754 RMS(Int)= 0.00731030 Iteration 6 RMS(Cart)= 0.00013431 RMS(Int)= 0.00731029 Iteration 7 RMS(Cart)= 0.00001568 RMS(Int)= 0.00731029 Iteration 8 RMS(Cart)= 0.00000180 RMS(Int)= 0.00731029 Iteration 9 RMS(Cart)= 0.00000021 RMS(Int)= 0.00731029 Iteration 1 RMS(Cart)= 0.00252339 RMS(Int)= 0.00029972 Iteration 2 RMS(Cart)= 0.00017077 RMS(Int)= 0.00030954 Iteration 3 RMS(Cart)= 0.00001303 RMS(Int)= 0.00031104 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00031116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.07719 0.00000 0.02543 0.02144 2.65791 R2 2.63584 0.04172 0.00000 0.01293 0.00944 2.64528 R3 2.07796 -0.00070 0.00000 -0.00025 -0.00025 2.07772 R4 2.63562 0.14538 0.00000 0.04745 0.04728 2.68290 R5 2.07805 0.26923 0.00000 0.09617 0.08982 2.16786 R6 2.63697 0.13239 0.00000 0.04341 0.04232 2.67929 R7 2.07809 0.00106 0.00000 0.00037 0.00038 2.07847 R8 4.15984 0.23867 0.00000 0.00000 0.00000 4.15984 R9 2.63584 0.14272 0.00000 0.04683 0.04598 2.68182 R10 2.02201 0.03962 0.00000 0.01358 0.01359 2.03559 R11 2.02201 0.04193 0.00000 0.01438 0.01438 2.03639 R12 2.63643 0.12296 0.00000 0.03966 0.03993 2.67635 R13 2.02201 0.03792 0.00000 0.01300 0.01300 2.03501 R14 2.02201 0.04699 0.00000 0.01611 0.01612 2.03812 R15 2.07795 -0.00842 0.00000 -0.00296 -0.00296 2.07499 R16 4.15740 0.13423 0.00000 0.00000 0.00000 4.15740 R17 1.69738 0.16476 0.00000 0.06112 0.05499 1.75237 R18 2.87590 -0.05081 0.00000 -0.01966 -0.01869 2.85721 R19 2.11400 -0.01671 0.00000 -0.00597 -0.00596 2.10803 R20 2.87589 -0.17700 0.00000 -0.06324 -0.06111 2.81479 R21 2.11501 -0.02428 0.00000 -0.00868 -0.00867 2.10633 R22 2.87612 -0.08136 0.00000 -0.03102 -0.02717 2.84895 R23 2.02201 0.01677 0.00000 0.00575 0.00575 2.02776 R24 2.02201 0.18401 0.00000 0.06159 0.05406 2.07607 R25 2.87623 -0.08924 0.00000 -0.03269 -0.03213 2.84410 R26 2.87645 -0.00658 0.00000 -0.00290 0.00009 2.87654 A1 2.09437 -0.01179 0.00000 -0.00424 -0.00686 2.08751 A2 2.09435 0.00640 0.00000 0.00232 0.00364 2.09798 A3 2.09447 0.00539 0.00000 0.00192 0.00322 2.09769 A4 2.09455 -0.04640 0.00000 -0.01853 -0.01595 2.07860 A5 2.09406 0.13326 0.00000 0.04933 0.05146 2.14552 A6 2.09458 -0.08688 0.00000 -0.03082 -0.03551 2.05907 A7 2.09429 0.07581 0.00000 0.02918 0.02848 2.12277 A8 2.09462 -0.03701 0.00000 -0.01423 -0.01409 2.08053 A9 2.09427 -0.03878 0.00000 -0.01495 -0.01465 2.07962 A10 2.09429 -0.06230 0.00000 -0.02245 -0.02395 2.07034 A11 1.87080 0.01257 0.00000 0.00414 0.00485 1.87565 A12 1.87080 0.03119 0.00000 0.01205 0.01234 1.88315 A13 1.87080 0.03224 0.00000 0.01228 0.01390 1.88471 A14 1.87080 0.01270 0.00000 0.00449 0.00379 1.87459 A15 1.87700 -0.02598 0.00000 -0.01054 -0.01076 1.86624 A16 2.09448 -0.03950 0.00000 -0.01464 -0.01467 2.07980 A17 1.87076 0.02482 0.00000 0.00972 0.01037 1.88113 A18 1.87076 0.00910 0.00000 0.00344 0.00283 1.87359 A19 1.87076 0.00184 0.00000 0.00032 0.00012 1.87088 A20 1.87076 0.02129 0.00000 0.00824 0.00851 1.87927 A21 1.87697 -0.01744 0.00000 -0.00714 -0.00716 1.86980 A22 2.09440 0.08424 0.00000 0.03070 0.03255 2.12695 A23 2.09453 -0.04227 0.00000 -0.01541 -0.01641 2.07813 A24 2.09426 -0.04195 0.00000 -0.01528 -0.01627 2.07798 A25 1.19177 0.37969 0.00000 0.15874 0.09554 1.28731 A26 1.93002 0.05559 0.00000 0.02333 0.02277 1.95279 A27 1.88391 -0.04353 0.00000 -0.01522 -0.01920 1.86471 A28 1.93011 0.03355 0.00000 0.01463 0.01426 1.94437 A29 1.92567 -0.03021 0.00000 -0.01218 -0.01009 1.91558 A30 1.88345 0.10342 0.00000 0.03895 0.04092 1.92437 A31 1.92557 -0.04954 0.00000 -0.02015 -0.01909 1.90648 A32 1.61428 0.08891 0.00000 0.03853 0.03828 1.65257 A33 1.61428 -0.02190 0.00000 -0.00876 -0.00229 1.61199 A34 1.61428 -0.20629 0.00000 -0.09421 -0.09362 1.52067 A35 1.61428 0.08191 0.00000 0.03641 0.02058 1.63486 A36 1.88449 0.06011 0.00000 0.02396 0.02125 1.90574 A37 2.70002 0.09500 0.00000 0.04976 0.06520 2.76522 A38 1.88424 -0.11142 0.00000 -0.04188 -0.04175 1.84250 A39 1.88415 -0.00252 0.00000 -0.00287 0.00084 1.88499 A40 3.22857 -0.11738 0.00000 -0.05567 -0.05534 3.17323 A41 3.26139 0.03234 0.00000 0.01390 0.00297 3.26436 D1 0.00056 -0.01103 0.00000 -0.00634 -0.00368 -0.00311 D2 3.14078 -0.03108 0.00000 -0.01632 -0.00527 3.13550 D3 -3.14112 -0.00544 0.00000 -0.00243 -0.00467 3.13739 D4 -0.00091 -0.02549 0.00000 -0.01241 -0.00627 -0.00718 D5 0.00026 -0.03432 0.00000 -0.01454 -0.01813 -0.01787 D6 3.14140 0.00217 0.00000 0.00183 -0.00050 3.14090 D7 -3.14124 -0.03991 0.00000 -0.01845 -0.01713 3.12481 D8 -0.00010 -0.00342 0.00000 -0.00208 0.00049 0.00039 D9 -0.00099 0.05395 0.00000 0.02530 0.02552 0.02452 D10 3.14093 -0.00215 0.00000 -0.00087 0.00058 3.14150 D11 -3.14120 0.07383 0.00000 0.03523 0.02696 -3.11424 D12 0.00072 0.01773 0.00000 0.00905 0.00203 0.00274 D13 1.78537 -0.01357 0.00000 0.00301 -0.01992 1.76544 D14 -1.35761 -0.03358 0.00000 -0.00696 -0.02149 -1.37910 D15 0.00060 -0.05158 0.00000 -0.02341 -0.02522 -0.02462 D16 2.13677 -0.04208 0.00000 -0.01942 -0.01958 2.11719 D17 -2.13558 -0.05075 0.00000 -0.02371 -0.02357 -2.15915 D18 -3.14132 0.00451 0.00000 0.00276 -0.00029 3.14157 D19 -1.00515 0.01401 0.00000 0.00675 0.00535 -0.99980 D20 1.00569 0.00534 0.00000 0.00247 0.00136 1.00704 D21 0.00023 0.00625 0.00000 0.00254 0.00340 0.00363 D22 2.13644 0.00167 0.00000 0.00080 0.00185 2.13829 D23 -2.13598 -0.00193 0.00000 -0.00104 0.00005 -2.13593 D24 -2.13594 0.00634 0.00000 0.00252 0.00229 -2.13365 D25 0.00027 0.00176 0.00000 0.00078 0.00075 0.00101 D26 2.01103 -0.00184 0.00000 -0.00105 -0.00106 2.00997 D27 2.13640 0.01443 0.00000 0.00652 0.00604 2.14244 D28 -2.01057 0.00985 0.00000 0.00478 0.00449 -2.00608 D29 0.00019 0.00624 0.00000 0.00295 0.00269 0.00288 D30 -0.00066 0.03668 0.00000 0.01643 0.01823 0.01758 D31 3.14138 0.00021 0.00000 0.00006 0.00061 -3.14119 D32 -2.13687 0.03006 0.00000 0.01359 0.01471 -2.12216 D33 1.00517 -0.00642 0.00000 -0.00277 -0.00291 1.00226 D34 2.13556 0.03893 0.00000 0.01766 0.01877 2.15433 D35 -1.00559 0.00245 0.00000 0.00130 0.00115 -1.00444 D36 -2.17901 -0.57357 0.00000 -0.26313 -0.25523 -2.43423 D37 -0.10056 -0.00297 0.00000 -0.00150 0.00024 -0.10032 D38 -2.20552 0.01119 0.00000 0.00613 0.00429 -2.20124 D39 2.01286 0.04423 0.00000 0.02091 0.01918 2.03205 D40 -0.09210 0.05839 0.00000 0.02855 0.02323 -0.06887 D41 0.07160 -0.05243 0.00000 -0.02423 -0.02025 0.05135 D42 2.18497 0.00850 0.00000 0.00361 0.00402 2.18899 D43 0.07741 -0.05067 0.00000 -0.02528 -0.01959 0.05783 D44 -2.02761 -0.04861 0.00000 -0.02264 -0.02094 -2.04855 D45 -2.73701 -0.24378 0.00000 -0.11062 -0.11940 -2.85641 D46 1.65908 -0.29659 0.00000 -0.13118 -0.13579 1.52329 D47 1.59752 0.03158 0.00000 0.01653 0.02064 1.61817 D48 -1.66387 -0.00075 0.00000 0.00263 0.01767 -1.64620 D49 -0.03317 0.02173 0.00000 0.01162 0.00820 -0.02497 D50 -1.65444 -0.07264 0.00000 -0.03191 -0.03410 -1.68854 D51 1.60695 -0.16902 0.00000 -0.07847 -0.08367 1.52328 D52 -0.02374 0.01762 0.00000 0.00732 0.00707 -0.01667 Item Value Threshold Converged? Maximum Force 0.571639 0.000450 NO RMS Force 0.098726 0.000300 NO Maximum Displacement 1.213506 0.001800 NO RMS Displacement 0.316696 0.001200 NO Predicted change in Energy=-4.397936D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780506 1.247172 2.098759 2 6 0 0.620767 1.137999 2.151451 3 6 0 1.402065 2.319373 2.249226 4 6 0 0.803525 3.602457 2.324471 5 6 0 -0.611442 3.696798 2.269935 6 6 0 -1.377899 2.512195 2.147181 7 1 0 -1.403055 0.344441 2.018973 8 1 0 1.169356 0.130922 2.121858 9 1 0 2.498006 2.236110 2.290639 10 1 0 1.132173 4.059173 3.243024 11 1 0 -0.942229 4.198818 3.163373 12 1 0 -2.472550 2.587208 2.104754 13 1 0 1.197710 4.199515 1.518628 14 1 0 -0.859329 4.335024 1.436602 15 6 0 -0.548509 2.167871 0.138810 16 6 0 0.790078 2.867571 0.207015 17 6 0 1.237731 0.510873 0.169245 18 1 0 -1.151881 2.508812 -0.735315 19 1 0 0.929048 3.503959 -0.697466 20 1 0 1.344684 0.446045 -0.896485 21 1 0 1.232698 0.485988 1.267559 22 8 0 1.905137 1.855428 0.278204 23 8 0 -0.268526 0.706553 0.069299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406506 0.000000 3 C 2.436364 1.419730 0.000000 4 C 2.847361 2.477275 1.417821 0.000000 5 C 2.461412 2.842504 2.439660 1.419158 0.000000 6 C 1.399823 2.425509 2.788511 2.445141 1.416266 7 H 1.099480 2.177875 3.438324 3.946770 3.453683 8 H 2.246889 1.147183 2.204471 3.496632 3.988564 9 H 3.429790 2.179278 1.099879 2.176996 3.435507 10 H 3.588179 3.160115 2.021727 1.077190 2.029387 11 H 3.141937 3.582674 3.140652 2.026589 1.076881 12 H 2.158413 3.416284 3.886548 3.436812 2.173061 13 H 3.600864 3.179027 2.027430 1.077610 2.022429 14 H 3.159034 3.594811 3.136417 2.022387 1.078529 15 C 2.177822 2.545303 2.877769 2.943323 2.623600 16 C 2.944677 2.607857 2.201290 2.241397 2.628216 17 C 2.887636 2.168657 2.761159 3.793603 4.240573 18 H 3.124361 3.654426 3.932686 3.792356 3.276418 19 H 3.979263 3.716064 3.210917 3.026146 3.348995 20 H 3.758952 3.208235 3.661714 4.542064 4.941664 21 H 2.307225 1.257316 2.086542 3.318679 3.836003 22 O 3.301071 2.381882 2.086445 2.907380 3.700109 23 O 2.161735 2.304852 3.184988 3.823788 3.728533 6 7 8 9 10 6 C 0.000000 7 H 2.171687 0.000000 8 H 3.487063 2.583307 0.000000 9 H 3.888372 4.344018 2.495118 0.000000 10 H 3.145548 4.660999 4.085285 2.469027 0.000000 11 H 2.016718 4.047003 4.700141 4.055749 2.080622 12 H 1.098039 2.486198 4.392848 4.986407 4.056645 13 H 3.142593 4.677171 4.113167 2.478252 1.731338 14 H 2.023992 4.069342 4.718010 4.050496 2.702838 15 C 2.200000 2.755025 3.321551 3.730453 4.004730 16 C 2.930983 3.802527 3.361506 2.767174 3.279374 17 C 3.841750 3.228460 1.990411 3.010822 4.695710 18 H 2.891346 3.511936 4.382459 4.748941 4.842283 19 H 3.794419 4.774966 4.402694 3.605252 3.984593 20 H 4.576607 4.007530 3.039809 3.833047 5.498671 21 H 3.419717 2.744423 0.927314 2.389691 4.084142 22 O 3.834415 4.032058 2.629516 2.132207 3.774138 23 O 2.967936 2.284625 2.571353 3.863625 4.824370 11 12 13 14 15 11 H 0.000000 12 H 2.461674 0.000000 13 H 2.698986 4.051405 0.000000 14 H 1.734117 2.470580 2.063129 0.000000 15 C 3.664388 2.782573 3.013430 2.545079 0.000000 16 C 3.676025 3.784806 1.913261 2.527024 1.511968 17 C 5.226659 4.671568 3.927915 4.541804 2.436642 18 H 4.254391 3.133098 3.668694 2.852694 1.115524 19 H 4.346330 4.501526 2.338172 2.905720 2.160477 20 H 5.982953 5.306910 4.465749 5.042334 2.760562 21 H 4.702077 4.341070 3.722169 4.384089 2.697314 22 O 4.682218 4.799575 2.744785 3.890058 2.477384 23 O 4.714137 3.540856 4.056007 3.922292 1.489521 16 17 18 19 20 16 C 0.000000 17 C 2.399134 0.000000 18 H 2.188127 3.243491 0.000000 19 H 1.114624 3.131299 2.306949 0.000000 20 H 2.718288 1.073043 3.242503 3.092442 0.000000 21 H 2.644353 1.098608 3.713427 3.614094 2.167308 22 O 1.507599 1.505035 3.286258 2.149961 1.918428 23 O 2.410313 1.522200 2.162373 3.138087 1.898170 21 22 23 21 H 0.000000 22 O 1.818340 0.000000 23 O 1.933430 2.467462 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408844 1.288403 0.870878 2 6 0 -0.176624 0.092488 1.323947 3 6 0 0.372592 -1.147468 0.903826 4 6 0 1.512991 -1.208930 0.063630 5 6 0 2.092689 0.006037 -0.385607 6 6 0 1.519744 1.235826 0.020793 7 1 0 -0.004096 2.258849 1.181638 8 1 0 -1.083772 0.069053 2.025776 9 1 0 -0.083755 -2.083783 1.257089 10 1 0 2.271549 -1.765368 0.588324 11 1 0 3.122495 0.015194 -0.070825 12 1 0 1.969420 2.174837 -0.328116 13 1 0 1.250348 -1.783058 -0.809663 14 1 0 2.090262 -0.015855 -1.463911 15 6 0 -0.303110 0.779956 -1.123492 16 6 0 -0.312341 -0.731810 -1.146485 17 6 0 -2.089737 -0.047047 0.312215 18 1 0 -0.392112 1.211974 -2.148105 19 1 0 -0.511591 -1.091624 -2.182448 20 1 0 -2.848308 -0.047486 -0.446727 21 1 0 -1.410377 -0.097881 1.174087 22 8 0 -1.379758 -1.261419 -0.222910 23 8 0 -1.435285 1.205222 -0.254008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9861096 1.3899121 1.1919250 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 398.5299106027 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945777 -0.260750 -0.032562 -0.190935 Ang= -37.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.366945927615 A.U. after 20 cycles NFock= 19 Conv=0.94D-08 -V/T= 1.0097 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 -0.045731014 0.015047463 0.032366253 2 6 -0.009710245 0.073631301 0.159481064 3 6 0.016039725 -0.080109967 0.008156243 4 6 0.065422840 0.039343615 0.041475340 5 6 -0.068765228 0.049777350 0.014987858 6 6 -0.031786234 -0.088462665 -0.022496796 7 1 0.002037727 0.002014731 0.001899006 8 1 -0.012700725 -0.035422327 0.107353636 9 1 -0.000069246 0.001209582 0.005632705 10 1 0.014394992 0.015921972 0.023486812 11 1 -0.013936338 0.018646324 0.021311318 12 1 0.004355824 0.000381463 0.000755966 13 1 0.022860198 0.031659516 -0.010098037 14 1 -0.013889121 0.023522884 -0.017080069 15 6 0.102306753 -0.009980317 -0.061785910 16 6 -0.042932791 -0.083092351 -0.089551502 17 6 -0.016399344 0.053237741 -0.131586648 18 1 -0.014085481 -0.009106805 0.032830604 19 1 0.007732666 0.002135515 0.027759658 20 1 0.020718525 -0.034487637 -0.009694378 21 1 0.064466558 -0.075576800 -0.083178480 22 8 -0.037935982 0.039015504 -0.028265249 23 8 -0.012394059 0.050693907 -0.023759393 ------------------------------------------------------------------- Cartesian Forces: Max 0.159481064 RMS 0.048509320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.176014120 RMS 0.040209937 Search for a local minimum. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.29D-01 DEPred=-4.40D-01 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 5.0454D-01 1.2898D+00 Trust test= 5.21D-01 RLast= 4.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00368 0.00463 0.00635 0.01978 Eigenvalues --- 0.02099 0.02153 0.02154 0.02155 0.02156 Eigenvalues --- 0.02289 0.03700 0.03759 0.04177 0.04433 Eigenvalues --- 0.04657 0.05765 0.06587 0.06815 0.09487 Eigenvalues --- 0.10460 0.10854 0.10906 0.10927 0.11121 Eigenvalues --- 0.12291 0.12696 0.13220 0.15995 0.15998 Eigenvalues --- 0.16000 0.17736 0.20392 0.21867 0.22080 Eigenvalues --- 0.22353 0.23302 0.26359 0.28762 0.29219 Eigenvalues --- 0.29990 0.30147 0.31461 0.31676 0.31795 Eigenvalues --- 0.33717 0.33725 0.33725 0.35393 0.37135 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.41174 Eigenvalues --- 0.42032 0.43519 0.46256 0.46403 0.46444 Eigenvalues --- 2.136131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.45665097D-01 EMin= 3.04436123D-03 Quartic linear search produced a step of 0.36713. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.16956492 RMS(Int)= 0.01305551 Iteration 2 RMS(Cart)= 0.01889768 RMS(Int)= 0.00400873 Iteration 3 RMS(Cart)= 0.00088497 RMS(Int)= 0.00394505 Iteration 4 RMS(Cart)= 0.00001874 RMS(Int)= 0.00394505 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00394505 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00394505 Iteration 1 RMS(Cart)= 0.00081373 RMS(Int)= 0.00006385 Iteration 2 RMS(Cart)= 0.00002587 RMS(Int)= 0.00006501 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00006516 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00006517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65791 0.02176 0.00787 0.02939 0.03516 2.69307 R2 2.64528 -0.02750 0.00347 -0.02135 -0.01981 2.62547 R3 2.07772 -0.00295 -0.00009 -0.00320 -0.00329 2.07442 R4 2.68290 0.01808 0.01736 0.04255 0.05941 2.74231 R5 2.16786 0.11853 0.03297 0.16407 0.19502 2.36288 R6 2.67929 0.09127 0.01554 0.10775 0.12319 2.80248 R7 2.07847 0.00005 0.00014 0.00022 0.00036 2.07883 R8 4.15984 0.07415 0.00000 0.00000 0.00000 4.15984 R9 2.68182 0.11406 0.01688 0.13151 0.14861 2.83043 R10 2.03559 0.03117 0.00499 0.03792 0.04291 2.07850 R11 2.03639 0.03345 0.00528 0.04060 0.04588 2.08227 R12 2.67635 0.08343 0.01466 0.09908 0.11402 2.79038 R13 2.03501 0.03065 0.00477 0.03712 0.04189 2.07690 R14 2.03812 0.03031 0.00592 0.03828 0.04420 2.08232 R15 2.07499 -0.00435 -0.00109 -0.00589 -0.00698 2.06802 R16 4.15740 0.08977 0.00000 0.00000 0.00000 4.15740 R17 1.75237 0.17601 0.02019 0.23078 0.24529 1.99766 R18 2.85721 -0.06038 -0.00686 -0.07633 -0.08242 2.77479 R19 2.10803 -0.02089 -0.00219 -0.02506 -0.02725 2.08078 R20 2.81479 -0.04511 -0.02243 -0.07407 -0.09538 2.71941 R21 2.10633 -0.02034 -0.00318 -0.02564 -0.02882 2.07751 R22 2.84895 -0.06344 -0.00998 -0.08115 -0.09008 2.75887 R23 2.02776 0.01378 0.00211 0.01664 0.01875 2.04650 R24 2.07607 0.13334 0.01985 0.16035 0.17426 2.25033 R25 2.84410 -0.02057 -0.01179 -0.03489 -0.04633 2.79777 R26 2.87654 0.00362 0.00003 0.00552 0.00682 2.88336 A1 2.08751 0.01484 -0.00252 0.01147 0.00666 2.09417 A2 2.09798 -0.00799 0.00133 -0.00646 -0.00437 2.09361 A3 2.09769 -0.00688 0.00118 -0.00504 -0.00313 2.09456 A4 2.07860 -0.00449 -0.00585 -0.01428 -0.02093 2.05767 A5 2.14552 -0.03554 0.01889 -0.03637 -0.01871 2.12681 A6 2.05907 0.04011 -0.01304 0.05076 0.03867 2.09773 A7 2.12277 0.02541 0.01046 0.03972 0.04974 2.17251 A8 2.08053 -0.01146 -0.00517 -0.01817 -0.02346 2.05707 A9 2.07962 -0.01429 -0.00538 -0.02210 -0.02749 2.05213 A10 2.07034 -0.03613 -0.00879 -0.04654 -0.05496 2.01539 A11 1.87565 0.01060 0.00178 0.01397 0.01625 1.89190 A12 1.88315 0.01138 0.00453 0.01451 0.01880 1.90194 A13 1.88471 0.02218 0.00510 0.03205 0.03769 1.92240 A14 1.87459 0.00576 0.00139 0.00574 0.00670 1.88129 A15 1.86624 -0.01288 -0.00395 -0.01886 -0.02306 1.84317 A16 2.07980 -0.03101 -0.00539 -0.03805 -0.04270 2.03710 A17 1.88113 0.01890 0.00381 0.02654 0.03013 1.91125 A18 1.87359 0.00558 0.00104 0.00562 0.00659 1.88018 A19 1.87088 0.00394 0.00004 0.00318 0.00335 1.87423 A20 1.87927 0.01267 0.00313 0.01639 0.01933 1.89860 A21 1.86980 -0.00909 -0.00263 -0.01268 -0.01542 1.85439 A22 2.12695 0.03047 0.01195 0.04620 0.05814 2.18509 A23 2.07813 -0.01461 -0.00602 -0.02231 -0.02864 2.04948 A24 2.07798 -0.01615 -0.00597 -0.02437 -0.03070 2.04728 A25 1.28731 0.10459 0.03508 0.16875 0.17044 1.45775 A26 1.95279 0.02109 0.00836 0.03526 0.04413 1.99692 A27 1.86471 -0.00766 -0.00705 -0.01719 -0.02523 1.83948 A28 1.94437 -0.00178 0.00524 0.00056 0.00613 1.95050 A29 1.91558 0.01448 -0.00370 0.02149 0.01726 1.93284 A30 1.92437 0.03263 0.01502 0.05228 0.06799 1.99236 A31 1.90648 -0.00199 -0.00701 -0.00198 -0.01087 1.89561 A32 1.65257 0.01735 0.01405 0.03401 0.04958 1.70214 A33 1.61199 0.04034 -0.00084 0.05527 0.05673 1.66873 A34 1.52067 -0.01266 -0.03437 -0.02463 -0.06326 1.45741 A35 1.63486 -0.06693 0.00755 -0.09773 -0.09626 1.53860 A36 1.90574 -0.00787 0.00780 -0.00318 0.00121 1.90694 A37 2.76522 0.07271 0.02394 0.10980 0.15109 2.91630 A38 1.84250 -0.01449 -0.01533 -0.03142 -0.04475 1.79774 A39 1.88499 -0.00384 0.00031 -0.00258 -0.00094 1.88405 A40 3.17323 0.00469 -0.02032 0.00937 -0.01368 3.15955 A41 3.26436 -0.02678 0.00109 -0.04140 -0.04574 3.21862 D1 -0.00311 0.01228 -0.00135 0.02151 0.02037 0.01726 D2 3.13550 0.04013 -0.00194 0.06856 0.07073 -3.07696 D3 3.13739 -0.01165 -0.00172 -0.01915 -0.02252 3.11487 D4 -0.00718 0.01620 -0.00230 0.02789 0.02783 0.02065 D5 -0.01787 -0.03321 -0.00665 -0.05517 -0.06365 -0.08152 D6 3.14090 -0.01316 -0.00019 -0.02209 -0.02364 3.11726 D7 3.12481 -0.00927 -0.00629 -0.01451 -0.02073 3.10408 D8 0.00039 0.01077 0.00018 0.01857 0.01928 0.01968 D9 0.02452 0.01852 0.00937 0.02909 0.03990 0.06443 D10 3.14150 0.00195 0.00021 0.00269 0.00474 -3.13694 D11 -3.11424 -0.00783 0.00990 -0.01548 -0.00948 -3.12372 D12 0.00274 -0.02439 0.00074 -0.04187 -0.04464 -0.04190 D13 1.76544 -0.09062 -0.00731 -0.15770 -0.17015 1.59529 D14 -1.37910 -0.06313 -0.00789 -0.11126 -0.11876 -1.49785 D15 -0.02462 -0.02794 -0.00926 -0.04554 -0.05524 -0.07986 D16 2.11719 -0.01515 -0.00719 -0.02411 -0.03127 2.08592 D17 -2.15915 -0.01913 -0.00865 -0.03179 -0.04031 -2.19946 D18 3.14157 -0.01142 -0.00011 -0.01921 -0.02022 3.12135 D19 -0.99980 0.00137 0.00196 0.00222 0.00375 -0.99606 D20 1.00704 -0.00261 0.00050 -0.00546 -0.00529 1.00175 D21 0.00363 0.00769 0.00125 0.01276 0.01414 0.01777 D22 2.13829 0.00666 0.00068 0.01212 0.01263 2.15092 D23 -2.13593 0.00825 0.00002 0.01336 0.01329 -2.12264 D24 -2.13365 0.00086 0.00084 0.00055 0.00168 -2.13197 D25 0.00101 -0.00018 0.00027 -0.00009 0.00016 0.00118 D26 2.00997 0.00142 -0.00039 0.00115 0.00083 2.01080 D27 2.14244 0.00190 0.00222 0.00366 0.00601 2.14845 D28 -2.00608 0.00086 0.00165 0.00302 0.00450 -2.00158 D29 0.00288 0.00246 0.00099 0.00426 0.00516 0.00804 D30 0.01758 0.02256 0.00669 0.03722 0.04414 0.06172 D31 -3.14119 0.00253 0.00023 0.00416 0.00419 -3.13700 D32 -2.12216 0.01601 0.00540 0.02608 0.03154 -2.09062 D33 1.00226 -0.00402 -0.00107 -0.00698 -0.00841 0.99385 D34 2.15433 0.01838 0.00689 0.03116 0.03821 2.19254 D35 -1.00444 -0.00165 0.00042 -0.00190 -0.00174 -1.00617 D36 -2.43423 0.05973 -0.09370 0.15287 0.06227 -2.37196 D37 -0.10032 0.00375 0.00009 0.00297 0.00412 -0.09619 D38 -2.20124 -0.02366 0.00157 -0.04137 -0.04077 -2.24200 D39 2.03205 0.00933 0.00704 0.01375 0.02155 2.05360 D40 -0.06887 -0.01809 0.00853 -0.03059 -0.02334 -0.09221 D41 0.05135 0.01247 -0.00744 0.02327 0.01545 0.06680 D42 2.18899 0.03238 0.00148 0.05583 0.05693 2.24591 D43 0.05783 0.01474 -0.00719 0.02282 0.01740 0.07523 D44 -2.04855 -0.02227 -0.00769 -0.03513 -0.04213 -2.09068 D45 -2.85641 -0.00536 -0.04384 0.01864 -0.02359 -2.88000 D46 1.52329 0.00111 -0.04985 0.02005 -0.03338 1.48990 D47 1.61817 0.04282 0.00758 0.06455 0.07468 1.69285 D48 -1.64620 0.06960 0.00649 0.10595 0.12042 -1.52578 D49 -0.02497 -0.00542 0.00301 -0.00600 -0.00418 -0.02915 D50 -1.68854 -0.03661 -0.01252 -0.06658 -0.08124 -1.76978 D51 1.52328 -0.04153 -0.03072 -0.07127 -0.10840 1.41488 D52 -0.01667 -0.00452 0.00260 -0.01115 -0.00770 -0.02437 Item Value Threshold Converged? Maximum Force 0.174095 0.000450 NO RMS Force 0.039078 0.000300 NO Maximum Displacement 0.563481 0.001800 NO RMS Displacement 0.173058 0.001200 NO Predicted change in Energy=-2.494581D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783661 1.297661 2.109227 2 6 0 0.635736 1.201185 2.192542 3 6 0 1.393490 2.432037 2.321741 4 6 0 0.789248 3.780119 2.451663 5 6 0 -0.703237 3.830934 2.336275 6 6 0 -1.397487 2.543840 2.131917 7 1 0 -1.388428 0.389925 1.985521 8 1 0 1.228776 0.103711 2.107001 9 1 0 2.489386 2.357220 2.381498 10 1 0 1.110036 4.213389 3.410381 11 1 0 -1.125708 4.292058 3.240041 12 1 0 -2.487801 2.570407 2.041894 13 1 0 1.209634 4.437628 1.673771 14 1 0 -0.952408 4.504986 1.500935 15 6 0 -0.435089 2.039015 0.219080 16 6 0 0.917853 2.608277 0.179689 17 6 0 1.232358 0.347484 -0.113397 18 1 0 -1.140724 2.492740 -0.494112 19 1 0 1.010479 3.335849 -0.639261 20 1 0 1.264967 0.296459 -1.194667 21 1 0 1.263967 0.338877 1.076975 22 8 0 1.979836 1.615784 0.043501 23 8 0 -0.264171 0.630718 -0.022481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425109 0.000000 3 C 2.464135 1.451166 0.000000 4 C 2.958700 2.596462 1.483009 0.000000 5 C 2.544699 2.954504 2.520594 1.497801 0.000000 6 C 1.389338 2.437292 2.799659 2.532278 1.476603 7 H 1.097738 2.190488 3.467324 4.056227 3.526054 8 H 2.339962 1.250385 2.344002 3.718595 4.204454 9 H 3.451034 2.192748 1.100071 2.218116 3.516635 10 H 3.712219 3.283515 2.106822 1.099895 2.141947 11 H 3.219029 3.708563 3.263329 2.133232 1.099049 12 H 2.128029 3.413788 3.893826 3.517152 2.204599 13 H 3.744628 3.327619 2.115671 1.101888 2.113307 14 H 3.268858 3.730365 3.236368 2.112505 1.101919 15 C 2.060040 2.396493 2.814135 3.084618 2.786645 16 C 2.887211 2.472059 2.201290 2.559613 2.962042 17 C 3.147575 2.530241 3.209553 4.308000 4.677804 18 H 2.886708 3.470164 3.788794 3.749630 3.161211 19 H 3.863591 3.565996 3.119472 3.130516 3.469258 20 H 4.014349 3.561972 4.116107 5.065365 5.369721 21 H 2.485476 1.543612 2.438758 3.735944 4.201214 22 O 3.464873 2.568439 2.490071 3.449796 4.166844 23 O 2.293221 2.457965 3.389391 4.141232 3.999737 6 7 8 9 10 6 C 0.000000 7 H 2.158903 0.000000 8 H 3.584983 2.635608 0.000000 9 H 3.899346 4.366290 2.596688 0.000000 10 H 3.272544 4.784499 4.313044 2.531120 0.000000 11 H 2.087599 4.107247 4.936560 4.189225 2.243604 12 H 1.094346 2.442601 4.461140 4.993313 4.185282 13 H 3.254752 4.819856 4.355558 2.542978 1.753858 14 H 2.107683 4.166373 4.949353 4.151414 2.825719 15 C 2.200000 2.597819 3.174602 3.651008 4.159293 16 C 3.029215 3.674377 3.175540 2.716746 3.612574 17 C 4.096523 3.357942 2.233743 3.441463 5.232323 18 H 2.639046 3.260639 4.252973 4.633055 4.824068 19 H 3.755663 4.617651 4.246919 3.502837 4.144827 20 H 4.817213 4.142805 3.307487 4.305217 6.047546 21 H 3.613600 2.804150 1.057116 2.697618 4.525519 22 O 4.077877 4.076687 2.666176 2.505115 4.340506 23 O 3.096105 2.313872 2.653549 4.042524 5.148643 11 12 13 14 15 11 H 0.000000 12 H 2.500987 0.000000 13 H 2.815709 4.158492 0.000000 14 H 1.760643 2.528372 2.169985 0.000000 15 C 3.831365 2.796185 3.251858 2.826974 0.000000 16 C 4.046853 3.881716 2.379904 2.973394 1.468354 17 C 5.689085 4.840067 4.463605 4.966295 2.398374 18 H 4.145078 2.872625 3.742525 2.839861 1.101104 19 H 4.530631 4.473528 2.569766 3.130534 2.123251 20 H 6.430146 5.452470 5.037884 5.467606 2.815204 21 H 5.100690 4.470633 4.142328 4.737987 2.552107 22 O 5.198530 4.986448 3.348700 4.366882 2.458011 23 O 4.979127 3.601189 4.420626 4.219528 1.439050 16 17 18 19 20 16 C 0.000000 17 C 2.301304 0.000000 18 H 2.169124 3.221581 0.000000 19 H 1.099372 3.042382 2.315076 0.000000 20 H 2.711797 1.082963 3.331933 3.100183 0.000000 21 H 2.464771 1.190824 3.590262 3.462884 2.272038 22 O 1.459930 1.480516 3.285723 2.089124 1.945435 23 O 2.312746 1.525807 2.111375 3.053339 1.955508 21 22 23 21 H 0.000000 22 O 1.791935 0.000000 23 O 1.905041 2.451587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465282 1.259683 0.870631 2 6 0 -0.043582 0.008266 1.324447 3 6 0 0.599597 -1.200645 0.844097 4 6 0 1.800324 -1.223793 -0.025981 5 6 0 2.283296 0.114852 -0.493071 6 6 0 1.530976 1.294112 -0.020083 7 1 0 -0.011498 2.194553 1.192701 8 1 0 -1.043397 -0.065760 2.071676 9 1 0 0.203502 -2.166440 1.191236 10 1 0 2.604763 -1.752064 0.506538 11 1 0 3.331605 0.252017 -0.192832 12 1 0 1.872986 2.276789 -0.359156 13 1 0 1.584760 -1.833908 -0.917861 14 1 0 2.276495 0.108227 -1.594949 15 6 0 -0.395987 0.745066 -0.928577 16 6 0 -0.515536 -0.717073 -0.991200 17 6 0 -2.332850 -0.040260 0.247869 18 1 0 -0.310232 1.237155 -1.909864 19 1 0 -0.595833 -1.056900 -2.033644 20 1 0 -3.085378 0.015101 -0.528949 21 1 0 -1.571524 -0.135342 1.158585 22 8 0 -1.642854 -1.257133 -0.236955 23 8 0 -1.557816 1.192797 -0.207080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0548824 1.2081964 1.0286027 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.3000671691 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.014305 -0.018888 -0.011059 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.206994115165 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 1.0055 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 0.001186169 0.003356056 0.028303554 2 6 0.035857478 0.035554931 0.087834092 3 6 -0.024152843 -0.063750135 -0.024076141 4 6 0.018614139 0.000304497 0.017483767 5 6 -0.021969167 0.007389347 0.004159561 6 6 -0.001096865 -0.031308148 -0.013500138 7 1 0.002052463 0.000593370 0.002958324 8 1 -0.025769574 0.037758164 0.044089698 9 1 -0.006045930 0.001584383 -0.001519618 10 1 0.002738906 0.004266181 0.007267124 11 1 -0.004461520 0.005949474 0.007038795 12 1 0.001442497 0.003652790 -0.000480894 13 1 0.008261305 0.006467397 -0.002474425 14 1 -0.005689766 0.006028215 -0.004723432 15 6 0.055948961 -0.000335240 -0.078943686 16 6 -0.013940475 -0.022028210 -0.031687572 17 6 -0.020396622 0.042366551 -0.027561004 18 1 -0.011114955 -0.007453515 0.022147508 19 1 0.011487100 0.007378197 0.022107335 20 1 0.012800247 -0.034613606 -0.002216538 21 1 0.028757445 -0.062358200 -0.034678398 22 8 -0.035650906 0.031880588 -0.011741714 23 8 -0.008858088 0.027316913 -0.009786199 ------------------------------------------------------------------- Cartesian Forces: Max 0.087834092 RMS 0.026692773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088746121 RMS 0.018332694 Search for a local minimum. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.60D-01 DEPred=-2.49D-01 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 8.4853D-01 2.0019D+00 Trust test= 6.41D-01 RLast= 6.67D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00377 0.00503 0.00878 0.01973 Eigenvalues --- 0.02154 0.02156 0.02157 0.02158 0.02188 Eigenvalues --- 0.02431 0.03369 0.03650 0.03866 0.04588 Eigenvalues --- 0.04782 0.06388 0.06601 0.06853 0.09515 Eigenvalues --- 0.10465 0.10612 0.10649 0.10747 0.12057 Eigenvalues --- 0.12743 0.13080 0.14338 0.15970 0.15976 Eigenvalues --- 0.15988 0.18973 0.21201 0.21730 0.21973 Eigenvalues --- 0.22642 0.25326 0.28215 0.29032 0.29766 Eigenvalues --- 0.30092 0.30621 0.31513 0.31671 0.33530 Eigenvalues --- 0.33719 0.33725 0.33798 0.37093 0.37221 Eigenvalues --- 0.37229 0.37230 0.37230 0.40075 0.40461 Eigenvalues --- 0.42932 0.45658 0.46290 0.46432 0.64485 Eigenvalues --- 1.439261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43961650D-01 EMin= 3.35286667D-03 Quartic linear search produced a step of 0.31222. Iteration 1 RMS(Cart)= 0.16234752 RMS(Int)= 0.02092118 Iteration 2 RMS(Cart)= 0.00039541 RMS(Int)= 0.02073637 Iteration 3 RMS(Cart)= 0.00038712 RMS(Int)= 0.02055546 Iteration 4 RMS(Cart)= 0.00037912 RMS(Int)= 0.02037834 Iteration 5 RMS(Cart)= 0.00037140 RMS(Int)= 0.02020486 Iteration 6 RMS(Cart)= 0.00036393 RMS(Int)= 0.02003490 Iteration 7 RMS(Cart)= 0.00035671 RMS(Int)= 0.01986835 Iteration 8 RMS(Cart)= 0.00034973 RMS(Int)= 0.01970510 Iteration 9 RMS(Cart)= 0.00034296 RMS(Int)= 0.01954503 Iteration 10 RMS(Cart)= 0.00033642 RMS(Int)= 0.01938806 Iteration 11 RMS(Cart)= 0.00033008 RMS(Int)= 0.01923407 Iteration 12 RMS(Cart)= 0.00032393 RMS(Int)= 0.01908298 Iteration 13 RMS(Cart)= 0.00031798 RMS(Int)= 0.01893470 Iteration 14 RMS(Cart)= 0.00031220 RMS(Int)= 0.01878915 Iteration 15 RMS(Cart)= 0.00030659 RMS(Int)= 0.01864624 Iteration 16 RMS(Cart)= 0.00030115 RMS(Int)= 0.01850590 Iteration 17 RMS(Cart)= 0.00029587 RMS(Int)= 0.01836805 Iteration 18 RMS(Cart)= 0.00029073 RMS(Int)= 0.01823261 Iteration 19 RMS(Cart)= 0.00028574 RMS(Int)= 0.01809953 Iteration 20 RMS(Cart)= 0.00028090 RMS(Int)= 0.01796874 Iteration 21 RMS(Cart)= 0.00027618 RMS(Int)= 0.01784017 Iteration 22 RMS(Cart)= 0.00027159 RMS(Int)= 0.01771376 Iteration 23 RMS(Cart)= 0.00026713 RMS(Int)= 0.01758945 Iteration 24 RMS(Cart)= 0.00026279 RMS(Int)= 0.01746719 Iteration 25 RMS(Cart)= 0.00025856 RMS(Int)= 0.01734692 Iteration 26 RMS(Cart)= 0.00025444 RMS(Int)= 0.01722860 Iteration 27 RMS(Cart)= 0.00025042 RMS(Int)= 0.01711216 Iteration 28 RMS(Cart)= 0.00024651 RMS(Int)= 0.01699757 Iteration 29 RMS(Cart)= 0.00024270 RMS(Int)= 0.01688477 Iteration 30 RMS(Cart)= 0.00023899 RMS(Int)= 0.01677373 Iteration 31 RMS(Cart)= 0.00023536 RMS(Int)= 0.01666439 Iteration 32 RMS(Cart)= 0.00023183 RMS(Int)= 0.01655671 Iteration 33 RMS(Cart)= 0.00022837 RMS(Int)= 0.01645067 Iteration 34 RMS(Cart)= 0.00022501 RMS(Int)= 0.01634620 Iteration 35 RMS(Cart)= 0.00022172 RMS(Int)= 0.01624329 Iteration 36 RMS(Cart)= 0.00021851 RMS(Int)= 0.01614189 Iteration 37 RMS(Cart)= 0.00021537 RMS(Int)= 0.01604196 Iteration 38 RMS(Cart)= 0.00021231 RMS(Int)= 0.01594348 Iteration 39 RMS(Cart)= 0.00020932 RMS(Int)= 0.01584640 Iteration 40 RMS(Cart)= 0.00020639 RMS(Int)= 0.01575070 Iteration 41 RMS(Cart)= 0.00020353 RMS(Int)= 0.01565635 Iteration 42 RMS(Cart)= 0.00020074 RMS(Int)= 0.01556332 Iteration 43 RMS(Cart)= 0.00019800 RMS(Int)= 0.01547157 Iteration 44 RMS(Cart)= 0.00019533 RMS(Int)= 0.01538108 Iteration 45 RMS(Cart)= 0.00019271 RMS(Int)= 0.01529182 Iteration 46 RMS(Cart)= 0.00019015 RMS(Int)= 0.01520377 Iteration 47 RMS(Cart)= 0.00018764 RMS(Int)= 0.01511689 Iteration 48 RMS(Cart)= 0.00018519 RMS(Int)= 0.01503118 Iteration 49 RMS(Cart)= 0.00018279 RMS(Int)= 0.01494659 Iteration 50 RMS(Cart)= 0.00018044 RMS(Int)= 0.01486311 Iteration 51 RMS(Cart)= 0.00017813 RMS(Int)= 0.01478071 Iteration 52 RMS(Cart)= 0.00017588 RMS(Int)= 0.01469937 Iteration 53 RMS(Cart)= 0.00017366 RMS(Int)= 0.01461908 Iteration 54 RMS(Cart)= 0.00017150 RMS(Int)= 0.01453980 Iteration 55 RMS(Cart)= 0.00016937 RMS(Int)= 0.01446152 Iteration 56 RMS(Cart)= 0.00016729 RMS(Int)= 0.01438422 Iteration 57 RMS(Cart)= 0.00016525 RMS(Int)= 0.01430789 Iteration 58 RMS(Cart)= 0.00016325 RMS(Int)= 0.01423249 Iteration 59 RMS(Cart)= 0.00016129 RMS(Int)= 0.01415801 Iteration 60 RMS(Cart)= 0.00015936 RMS(Int)= 0.01408445 Iteration 61 RMS(Cart)= 0.00015747 RMS(Int)= 0.01401177 Iteration 62 RMS(Cart)= 0.00015562 RMS(Int)= 0.01393996 Iteration 63 RMS(Cart)= 0.00015380 RMS(Int)= 0.01386900 Iteration 64 RMS(Cart)= 0.00015202 RMS(Int)= 0.01379889 Iteration 65 RMS(Cart)= 0.00015026 RMS(Int)= 0.01372960 Iteration 66 RMS(Cart)= 0.00014854 RMS(Int)= 0.01366111 Iteration 67 RMS(Cart)= 0.00014686 RMS(Int)= 0.01359343 Iteration 68 RMS(Cart)= 0.00014520 RMS(Int)= 0.01352652 Iteration 69 RMS(Cart)= 0.00014357 RMS(Int)= 0.01346037 Iteration 70 RMS(Cart)= 0.00014197 RMS(Int)= 0.01339498 Iteration 71 RMS(Cart)= 0.00014040 RMS(Int)= 0.01333032 Iteration 72 RMS(Cart)= 0.00013886 RMS(Int)= 0.01326640 Iteration 73 RMS(Cart)= 0.00013734 RMS(Int)= 0.01320318 Iteration 74 RMS(Cart)= 0.00013585 RMS(Int)= 0.01314066 Iteration 75 RMS(Cart)= 0.00013438 RMS(Int)= 0.01307884 Iteration 76 RMS(Cart)= 0.00013294 RMS(Int)= 0.01301769 Iteration 77 RMS(Cart)= 0.00013153 RMS(Int)= 0.01295720 Iteration 78 RMS(Cart)= 0.00013014 RMS(Int)= 0.01289737 Iteration 79 RMS(Cart)= 0.00012877 RMS(Int)= 0.01283818 Iteration 80 RMS(Cart)= 0.00012742 RMS(Int)= 0.01277962 Iteration 81 RMS(Cart)= 0.00012610 RMS(Int)= 0.01272169 Iteration 82 RMS(Cart)= 0.00012480 RMS(Int)= 0.01266436 Iteration 83 RMS(Cart)= 0.00012352 RMS(Int)= 0.01260764 Iteration 84 RMS(Cart)= 0.00012226 RMS(Int)= 0.01255151 Iteration 85 RMS(Cart)= 0.00012102 RMS(Int)= 0.01249596 Iteration 86 RMS(Cart)= 0.00011980 RMS(Int)= 0.01244098 Iteration 87 RMS(Cart)= 0.00011860 RMS(Int)= 0.01238657 Iteration 88 RMS(Cart)= 0.00011742 RMS(Int)= 0.01233271 Iteration 89 RMS(Cart)= 0.00011626 RMS(Int)= 0.01227940 Iteration 90 RMS(Cart)= 0.00011511 RMS(Int)= 0.01222663 Iteration 91 RMS(Cart)= 0.00011399 RMS(Int)= 0.01217438 Iteration 92 RMS(Cart)= 0.00011288 RMS(Int)= 0.01212266 Iteration 93 RMS(Cart)= 0.00011178 RMS(Int)= 0.01207145 Iteration 94 RMS(Cart)= 0.00011071 RMS(Int)= 0.01202074 Iteration 95 RMS(Cart)= 0.00010965 RMS(Int)= 0.01197053 Iteration 96 RMS(Cart)= 0.00010861 RMS(Int)= 0.01192081 Iteration 97 RMS(Cart)= 0.00010758 RMS(Int)= 0.01187157 Iteration 98 RMS(Cart)= 0.00010657 RMS(Int)= 0.01182281 Iteration 99 RMS(Cart)= 0.00010557 RMS(Int)= 0.01177452 Iteration100 RMS(Cart)= 0.00010458 RMS(Int)= 0.01172669 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 6.32D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.15055114 RMS(Int)= 0.01676818 Iteration 2 RMS(Cart)= 0.00364992 RMS(Int)= 0.01495478 Iteration 3 RMS(Cart)= 0.00360690 RMS(Int)= 0.01316868 Iteration 4 RMS(Cart)= 0.00364305 RMS(Int)= 0.01137311 Iteration 5 RMS(Cart)= 0.00377836 RMS(Int)= 0.00952447 Iteration 6 RMS(Cart)= 0.00405953 RMS(Int)= 0.00756490 Iteration 7 RMS(Cart)= 0.00459629 RMS(Int)= 0.00541747 Iteration 8 RMS(Cart)= 0.00559790 RMS(Int)= 0.00315005 Iteration 9 RMS(Cart)= 0.00427842 RMS(Int)= 0.00226099 Iteration 10 RMS(Cart)= 0.00004281 RMS(Int)= 0.00226036 Iteration 11 RMS(Cart)= 0.00000050 RMS(Int)= 0.00226036 Iteration 1 RMS(Cart)= 0.00042600 RMS(Int)= 0.00004681 Iteration 2 RMS(Cart)= 0.00002852 RMS(Int)= 0.00004827 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00004847 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004849 ITry= 2 IFail=0 DXMaxC= 6.51D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69307 -0.02128 0.01098 -0.04583 -0.02997 2.66310 R2 2.62547 -0.02831 -0.00619 -0.06158 -0.06181 2.56366 R3 2.07442 -0.00195 -0.00103 -0.00502 -0.00554 2.06888 R4 2.74231 -0.05943 0.01855 -0.11767 -0.08712 2.65519 R5 2.36288 -0.03362 0.06089 -0.07902 -0.00957 2.35331 R6 2.80248 0.01335 0.03846 0.03698 0.07177 2.87425 R7 2.07883 -0.00621 0.00011 -0.01558 -0.01391 2.06493 R8 4.15984 0.01850 0.00000 0.00000 0.00000 4.15984 R9 2.83043 0.02904 0.04640 0.07434 0.11334 2.94378 R10 2.07850 0.00881 0.01340 0.02310 0.03419 2.11269 R11 2.08227 0.00876 0.01432 0.02314 0.03515 2.11742 R12 2.79038 0.01467 0.03560 0.04239 0.07367 2.86405 R13 2.07690 0.01000 0.01308 0.02582 0.03631 2.11322 R14 2.08232 0.00855 0.01380 0.02259 0.03413 2.11645 R15 2.06802 -0.00131 -0.00218 -0.00362 -0.00543 2.06258 R16 4.15740 0.04766 0.00000 0.00000 0.00000 4.15740 R17 1.99766 0.08875 0.07659 0.26769 0.31643 2.31409 R18 2.77479 -0.02187 -0.02573 -0.06580 -0.08461 2.69018 R19 2.08078 -0.01029 -0.00851 -0.02773 -0.03347 2.04732 R20 2.71941 -0.00406 -0.02978 -0.01632 -0.04421 2.67520 R21 2.07751 -0.01062 -0.00900 -0.02879 -0.03491 2.04260 R22 2.75887 -0.02354 -0.02813 -0.06563 -0.08798 2.67089 R23 2.04650 0.00423 0.00585 0.01098 0.01573 2.06224 R24 2.25033 0.05932 0.05441 0.14347 0.18246 2.43279 R25 2.79777 0.01060 -0.01447 0.03229 0.01446 2.81223 R26 2.88336 0.00945 0.00213 0.03351 0.03197 2.91532 A1 2.09417 -0.00025 0.00208 -0.01287 -0.01074 2.08343 A2 2.09361 -0.00149 -0.00136 -0.00010 -0.00282 2.09079 A3 2.09456 0.00120 -0.00098 0.00991 0.00721 2.10177 A4 2.05767 0.01652 -0.00654 0.04217 0.02733 2.08499 A5 2.12681 -0.03513 -0.00584 -0.11258 -0.10963 2.01718 A6 2.09773 0.01762 0.01207 0.06399 0.06543 2.16316 A7 2.17251 0.00492 0.01553 0.01105 0.02574 2.19825 A8 2.05707 -0.00192 -0.00732 -0.00415 -0.01155 2.04552 A9 2.05213 -0.00316 -0.00858 -0.00803 -0.01605 2.03608 A10 2.01539 -0.01215 -0.01716 -0.03419 -0.04821 1.96718 A11 1.89190 0.00501 0.00507 0.01941 0.02320 1.91510 A12 1.90194 0.00103 0.00587 -0.00504 0.00078 1.90272 A13 1.92240 0.00910 0.01177 0.03745 0.04646 1.96886 A14 1.88129 0.00104 0.00209 -0.00501 -0.00344 1.87785 A15 1.84317 -0.00352 -0.00720 -0.01173 -0.01787 1.82530 A16 2.03710 -0.01434 -0.01333 -0.03404 -0.04414 1.99296 A17 1.91125 0.00751 0.00941 0.02576 0.03227 1.94352 A18 1.88018 0.00329 0.00206 0.00455 0.00666 1.88685 A19 1.87423 0.00347 0.00104 0.00720 0.00822 1.88244 A20 1.89860 0.00430 0.00604 0.00918 0.01419 1.91279 A21 1.85439 -0.00354 -0.00481 -0.01134 -0.01532 1.83907 A22 2.18509 0.00375 0.01815 0.01825 0.03292 2.21801 A23 2.04948 0.00171 -0.00894 0.00436 -0.00489 2.04459 A24 2.04728 -0.00585 -0.00959 -0.02507 -0.03228 2.01500 A25 1.45775 0.01075 0.05321 -0.01605 0.03694 1.49469 A26 1.99692 0.01733 0.01378 0.10144 0.10251 2.09943 A27 1.83948 0.00735 -0.00788 0.02139 0.00928 1.84876 A28 1.95050 0.00125 0.00191 0.03432 0.02705 1.97755 A29 1.93284 0.01522 0.00539 0.07203 0.06857 2.00141 A30 1.99236 -0.00653 0.02123 -0.02162 0.00077 1.99313 A31 1.89561 0.00094 -0.00339 0.00523 -0.00026 1.89536 A32 1.70214 0.01299 0.01548 0.07197 0.08197 1.78412 A33 1.66873 0.00467 0.01771 0.03012 0.04999 1.71871 A34 1.45741 0.00802 -0.01975 0.04213 0.01972 1.47713 A35 1.53860 0.02205 -0.03005 0.17409 0.13112 1.66972 A36 1.90694 -0.02862 0.00038 -0.09692 -0.08740 1.81954 A37 2.91630 0.04532 0.04717 0.18852 0.22239 3.13869 A38 1.79774 0.02264 -0.01397 0.07678 0.05557 1.85332 A39 1.88405 0.00589 -0.00029 0.02765 0.02502 1.90908 A40 3.15955 0.02101 -0.00427 0.11410 0.10169 3.26125 A41 3.21862 0.03497 -0.01428 0.25589 0.21373 3.43236 D1 0.01726 0.00673 0.00636 0.03201 0.03548 0.05274 D2 -3.07696 0.03020 0.02208 0.18579 0.18201 -2.89494 D3 3.11487 -0.00743 -0.00703 -0.04799 -0.04854 3.06633 D4 0.02065 0.01604 0.00869 0.10578 0.09799 0.11865 D5 -0.08152 -0.01666 -0.01987 -0.09638 -0.10854 -0.19006 D6 3.11726 -0.00809 -0.00738 -0.04282 -0.04659 3.07067 D7 3.10408 -0.00243 -0.00647 -0.01608 -0.02373 3.08036 D8 0.01968 0.00614 0.00602 0.03748 0.03823 0.05791 D9 0.06443 0.00889 0.01246 0.06013 0.06879 0.13322 D10 -3.13694 0.00542 0.00148 0.03692 0.03768 -3.09926 D11 -3.12372 -0.01566 -0.00296 -0.09597 -0.09573 3.06373 D12 -0.04190 -0.01914 -0.01394 -0.11917 -0.12684 -0.16874 D13 1.59529 -0.01562 -0.05312 -0.04054 -0.08489 1.51040 D14 -1.49785 0.00845 -0.03708 0.11743 0.07030 -1.42755 D15 -0.07986 -0.01336 -0.01725 -0.08423 -0.09337 -0.17323 D16 2.08592 -0.00611 -0.00976 -0.04389 -0.04922 2.03670 D17 -2.19946 -0.00707 -0.01259 -0.05007 -0.05761 -2.25707 D18 3.12135 -0.00993 -0.00631 -0.06120 -0.06254 3.05881 D19 -0.99606 -0.00268 0.00117 -0.02086 -0.01839 -1.01445 D20 1.00175 -0.00365 -0.00165 -0.02705 -0.02678 0.97497 D21 0.01777 0.00419 0.00441 0.02383 0.02594 0.04371 D22 2.15092 0.00443 0.00394 0.02950 0.02992 2.18084 D23 -2.12264 0.00594 0.00415 0.03194 0.03261 -2.09004 D24 -2.13197 -0.00077 0.00052 -0.00680 -0.00521 -2.13718 D25 0.00118 -0.00052 0.00005 -0.00113 -0.00123 -0.00005 D26 2.01080 0.00098 0.00026 0.00131 0.00146 2.01226 D27 2.14845 -0.00191 0.00188 -0.00970 -0.00653 2.14192 D28 -2.00158 -0.00167 0.00140 -0.00402 -0.00255 -2.00413 D29 0.00804 -0.00017 0.00161 -0.00158 0.00013 0.00817 D30 0.06172 0.00996 0.01378 0.06418 0.07098 0.13270 D31 -3.13700 0.00163 0.00131 0.01155 0.01070 -3.12630 D32 -2.09062 0.00733 0.00985 0.04829 0.05318 -2.03744 D33 0.99385 -0.00100 -0.00263 -0.00434 -0.00710 0.98675 D34 2.19254 0.00753 0.01193 0.05323 0.05965 2.25219 D35 -1.00617 -0.00081 -0.00054 0.00060 -0.00064 -1.00681 D36 -2.37196 0.02585 0.01944 -0.12476 -0.09005 -2.46202 D37 -0.09619 -0.00154 0.00129 0.00434 0.00347 -0.09272 D38 -2.24200 -0.00980 -0.01273 -0.04273 -0.05401 -2.29602 D39 2.05360 0.01619 0.00673 0.12664 0.12305 2.17665 D40 -0.09221 0.00793 -0.00729 0.07958 0.06557 -0.02665 D41 0.06680 -0.00118 0.00483 -0.03306 -0.02655 0.04025 D42 2.24591 0.02605 0.01777 0.12820 0.13216 2.37807 D43 0.07523 -0.01012 0.00543 -0.08602 -0.07419 0.00104 D44 -2.09068 -0.02608 -0.01315 -0.16877 -0.16585 -2.25653 D45 -2.88000 -0.00464 -0.00737 -0.09220 -0.08518 -2.96518 D46 1.48990 0.02776 -0.01042 0.03181 0.01580 1.50570 D47 1.69285 0.01323 0.02332 0.10120 0.11287 1.80572 D48 -1.52578 -0.02175 0.03760 -0.15469 -0.10086 -1.62664 D49 -0.02915 0.00870 -0.00131 0.06003 0.05188 0.02272 D50 -1.76978 -0.01573 -0.02537 -0.08972 -0.10249 -1.87227 D51 1.41488 0.01394 -0.03385 0.09744 0.04428 1.45916 D52 -0.02437 -0.00469 -0.00240 -0.01704 -0.01544 -0.03981 Item Value Threshold Converged? Maximum Force 0.088241 0.000450 NO RMS Force 0.017861 0.000300 NO Maximum Displacement 0.651057 0.001800 NO RMS Displacement 0.172511 0.001200 NO Predicted change in Energy=-1.113208D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717134 1.223368 2.295369 2 6 0 0.687010 1.163373 2.399142 3 6 0 1.433744 2.353168 2.367743 4 6 0 0.866615 3.764262 2.391898 5 6 0 -0.680148 3.794005 2.209366 6 6 0 -1.319580 2.423885 2.104949 7 1 0 -1.299157 0.297302 2.247952 8 1 0 1.185522 0.026723 2.297493 9 1 0 2.521762 2.261267 2.410032 10 1 0 1.203814 4.290670 3.318767 11 1 0 -1.178586 4.342079 3.047038 12 1 0 -2.401591 2.420931 1.961582 13 1 0 1.318068 4.353637 1.552657 14 1 0 -0.910572 4.387258 1.287786 15 6 0 -0.544583 2.133069 0.066615 16 6 0 0.749729 2.677615 0.300731 17 6 0 1.165980 0.445706 -0.179182 18 1 0 -1.237533 2.636789 -0.596581 19 1 0 0.987603 3.547774 -0.294736 20 1 0 1.376007 0.368736 -1.247300 21 1 0 1.176475 0.232707 1.090410 22 8 0 1.802802 1.743426 0.174412 23 8 0 -0.339197 0.772557 -0.266405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409252 0.000000 3 C 2.430630 1.405065 0.000000 4 C 2.995617 2.607093 1.520988 0.000000 5 C 2.572342 2.970751 2.563130 1.557780 0.000000 6 C 1.356629 2.387853 2.766740 2.580387 1.515588 7 H 1.094804 2.172049 3.421941 4.090367 3.551281 8 H 2.247680 1.245320 2.340704 3.752308 4.204867 9 H 3.403062 2.138178 1.092711 2.235807 3.555528 10 H 3.761081 3.300422 2.170537 1.117987 2.242044 11 H 3.241034 3.742244 3.352831 2.223944 1.118266 12 H 2.093554 3.363387 3.857376 3.559618 2.215873 13 H 3.806869 3.360439 2.163243 1.120490 2.176539 14 H 3.326085 3.765742 3.286282 2.183022 1.119980 15 C 2.413436 2.810305 3.042598 3.171626 2.714492 16 C 2.871428 2.588472 2.201290 2.359543 2.633204 17 C 3.205351 2.718862 3.193263 4.208668 4.508265 18 H 3.260667 3.853463 4.000422 3.824872 3.085963 19 H 3.875259 3.610083 2.952104 2.698057 3.018700 20 H 4.202635 3.795089 4.124299 5.003283 5.282877 21 H 2.453384 1.678837 2.488799 3.776476 4.169168 22 O 3.334516 2.555557 2.306228 3.142844 3.809324 23 O 2.628450 2.882876 3.546883 4.179815 3.921076 6 7 8 9 10 6 C 0.000000 7 H 2.131484 0.000000 8 H 3.472607 2.499859 0.000000 9 H 3.856867 4.299168 2.606030 0.000000 10 H 3.365376 4.833063 4.384585 2.584814 0.000000 11 H 2.141700 4.124718 4.977261 4.292800 2.398397 12 H 1.091472 2.409808 4.325789 4.946312 4.282152 13 H 3.314537 4.877208 4.392554 2.561636 1.770922 14 H 2.165613 4.219083 4.942407 4.190488 2.933402 15 C 2.200000 2.949179 3.522325 3.861412 4.276520 16 C 2.757103 3.695334 3.347268 2.786144 3.452055 17 C 3.912602 3.462644 2.511941 3.440702 5.198156 18 H 2.711148 3.683526 4.589042 4.828358 4.901577 19 H 3.513504 4.718061 4.376828 3.365191 3.695409 20 H 4.767327 4.402090 3.566345 4.274401 6.021644 21 H 3.472873 2.733648 1.224566 2.768800 4.629621 22 O 3.733533 4.001624 2.799210 2.404799 4.090747 23 O 3.051451 2.733017 3.074835 4.191021 5.254661 11 12 13 14 15 11 H 0.000000 12 H 2.522849 0.000000 13 H 2.909740 4.211702 0.000000 14 H 1.780124 2.558042 2.244577 0.000000 15 C 3.763589 2.668753 3.257101 2.589705 0.000000 16 C 3.745803 3.571432 2.167805 2.579488 1.423580 17 C 5.575590 4.605643 4.277186 4.690404 2.415292 18 H 4.023363 2.818833 3.754716 2.592660 1.083394 19 H 4.060880 4.224616 2.042421 2.610015 2.116496 20 H 6.383944 5.364576 4.870580 5.272914 2.920259 21 H 5.124612 4.283670 4.149191 4.653496 2.760720 22 O 4.888113 4.618432 2.991275 3.948652 2.381944 23 O 4.942162 3.454639 4.345072 3.975933 1.415656 16 17 18 19 20 16 C 0.000000 17 C 2.320560 0.000000 18 H 2.180836 3.279015 0.000000 19 H 1.080899 3.109340 2.423269 0.000000 20 H 2.849482 1.091290 3.521093 3.341335 0.000000 21 H 2.604473 1.287378 3.801708 3.597773 2.350150 22 O 1.413375 1.488169 3.261314 2.034778 2.023164 23 O 2.266417 1.542723 2.095564 3.076204 2.016718 21 22 23 21 H 0.000000 22 O 1.874462 0.000000 23 O 2.104672 2.392711 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450822 1.103942 1.210604 2 6 0 0.115901 -0.231489 1.511339 3 6 0 0.695037 -1.273475 0.767650 4 6 0 1.804274 -1.125827 -0.262495 5 6 0 2.101436 0.361608 -0.617334 6 6 0 1.279111 1.363600 0.168032 7 1 0 -0.049719 1.922327 1.738146 8 1 0 -0.845672 -0.382739 2.288077 9 1 0 0.378612 -2.292125 1.004814 10 1 0 2.713180 -1.679654 0.079647 11 1 0 3.181178 0.608946 -0.464042 12 1 0 1.460179 2.412155 -0.074987 13 1 0 1.496828 -1.644405 -1.206980 14 1 0 1.917510 0.501492 -1.713216 15 6 0 -0.536030 0.890421 -0.981473 16 6 0 -0.347052 -0.520062 -1.018994 17 6 0 -2.283150 -0.253383 0.232166 18 1 0 -0.479237 1.473754 -1.892648 19 1 0 -0.241211 -0.934866 -2.011505 20 1 0 -3.132599 -0.334821 -0.448067 21 1 0 -1.545205 -0.320645 1.284903 22 8 0 -1.335245 -1.255603 -0.326115 23 8 0 -1.731748 1.102925 -0.254024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9070684 1.2272740 1.0989785 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7530144316 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997047 -0.062598 -0.011943 -0.042857 Ang= -8.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.136705163385 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0037 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 -0.009449017 -0.009105530 0.016214513 2 6 0.038106208 0.000369621 0.030574848 3 6 -0.019821444 -0.024253084 0.009961431 4 6 -0.005167676 -0.004022931 0.017963812 5 6 -0.000042151 -0.000555124 0.011282795 6 6 -0.013653254 0.012600316 -0.006091406 7 1 0.001378366 0.000982864 0.001800815 8 1 -0.015158276 0.049961545 0.016657747 9 1 -0.001073909 0.004463487 -0.002721726 10 1 -0.006125693 -0.004342043 -0.003115958 11 1 0.005219631 -0.002434258 -0.002635697 12 1 -0.001305966 0.005439821 0.000342746 13 1 0.003060277 0.002542835 0.009155169 14 1 -0.001623874 -0.001768325 0.006372242 15 6 0.061577967 -0.008981929 -0.038425589 16 6 -0.011060044 -0.016769477 -0.065502539 17 6 -0.036732319 0.050785654 0.030746858 18 1 -0.014336801 -0.007361070 0.018006716 19 1 0.008903182 0.012576147 0.017895731 20 1 0.009800120 -0.024808903 0.009386343 21 1 0.010827157 -0.039856010 -0.057912822 22 8 -0.009038557 0.001322504 -0.026520303 23 8 0.005716074 0.003213890 0.006564274 ------------------------------------------------------------------- Cartesian Forces: Max 0.065502539 RMS 0.021158598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.099358550 RMS 0.019015308 Search for a local minimum. Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.03D-02 DEPred=-1.11D-01 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 1.4270D+00 2.4233D+00 Trust test= 6.31D-01 RLast= 8.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00395 0.00427 0.00877 0.02063 Eigenvalues --- 0.02100 0.02158 0.02162 0.02167 0.02176 Eigenvalues --- 0.02677 0.02849 0.03007 0.04598 0.04747 Eigenvalues --- 0.04898 0.06285 0.06614 0.06883 0.10058 Eigenvalues --- 0.10327 0.10432 0.11228 0.11304 0.11964 Eigenvalues --- 0.12628 0.13049 0.15595 0.15894 0.15942 Eigenvalues --- 0.16116 0.20391 0.21345 0.21594 0.21793 Eigenvalues --- 0.23092 0.25194 0.28041 0.28742 0.29694 Eigenvalues --- 0.30056 0.30298 0.31666 0.31772 0.33703 Eigenvalues --- 0.33723 0.33727 0.37078 0.37205 0.37222 Eigenvalues --- 0.37229 0.37230 0.38740 0.39642 0.42506 Eigenvalues --- 0.43303 0.45856 0.46429 0.47634 0.74192 Eigenvalues --- 1.418121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03596267D-01 EMin= 3.45548415D-03 Quartic linear search produced a step of 0.10389. Iteration 1 RMS(Cart)= 0.02270981 RMS(Int)= 0.48581296 Iteration 2 RMS(Cart)= 0.20345500 RMS(Int)= 0.46146883 Iteration 3 RMS(Cart)= 0.18047602 RMS(Int)= 0.44411127 Iteration 4 RMS(Cart)= 0.10722883 RMS(Int)= 0.43333238 Iteration 5 RMS(Cart)= 0.04053284 RMS(Int)= 0.42769912 Iteration 6 RMS(Cart)= 0.01853614 RMS(Int)= 0.42401315 Iteration 7 RMS(Cart)= 0.01062193 RMS(Int)= 0.42129848 Iteration 8 RMS(Cart)= 0.00931048 RMS(Int)= 0.41911884 Iteration 9 RMS(Cart)= 0.00902997 RMS(Int)= 0.41558343 Iteration 10 RMS(Cart)= 0.13598064 RMS(Int)= 0.38817636 Iteration 11 RMS(Cart)= 0.09756443 RMS(Int)= 0.36013603 Iteration 12 RMS(Cart)= 0.06328776 RMS(Int)= 0.33752924 Iteration 13 RMS(Cart)= 0.03688210 RMS(Int)= 0.32325693 Iteration 14 RMS(Cart)= 0.01963964 RMS(Int)= 0.31578857 Iteration 15 RMS(Cart)= 0.01564787 RMS(Int)= 0.30964497 Iteration 16 RMS(Cart)= 0.01236846 RMS(Int)= 0.30469205 Iteration 17 RMS(Cart)= 0.01005226 RMS(Int)= 0.30060165 Iteration 18 RMS(Cart)= 0.00855003 RMS(Int)= 0.29706313 Iteration 19 RMS(Cart)= 0.00758486 RMS(Int)= 0.29386434 Iteration 20 RMS(Cart)= 0.00693893 RMS(Int)= 0.29087661 Iteration 21 RMS(Cart)= 0.00648298 RMS(Int)= 0.28802144 Iteration 22 RMS(Cart)= 0.00614398 RMS(Int)= 0.28524791 Iteration 23 RMS(Cart)= 0.00588030 RMS(Int)= 0.28251954 Iteration 24 RMS(Cart)= 0.00566753 RMS(Int)= 0.27980626 Iteration 25 RMS(Cart)= 0.00549063 RMS(Int)= 0.27707852 Iteration 26 RMS(Cart)= 0.00533995 RMS(Int)= 0.27430042 Iteration 27 RMS(Cart)= 0.00520906 RMS(Int)= 0.27141853 Iteration 28 RMS(Cart)= 0.00509283 RMS(Int)= 0.26833069 Iteration 29 RMS(Cart)= 0.00498978 RMS(Int)= 0.26477634 Iteration 30 RMS(Cart)= 0.00489780 RMS(Int)= 0.25953990 Iteration 31 RMS(Cart)= 0.00051380 RMS(Int)= 0.25927400 Iteration 32 RMS(Cart)= 0.00051709 RMS(Int)= 0.25899826 Iteration 33 RMS(Cart)= 0.00052070 RMS(Int)= 0.25870853 Iteration 34 RMS(Cart)= 0.00052417 RMS(Int)= 0.25839775 Iteration 35 RMS(Cart)= 0.00052770 RMS(Int)= 0.25804944 Iteration 36 RMS(Cart)= 0.00053165 RMS(Int)= 0.25760940 Iteration 37 RMS(Cart)= 0.00053455 RMS(Int)= 0.25656897 Iteration 38 RMS(Cart)= 0.00053788 RMS(Int)= 0.24525336 New curvilinear step failed, DQL= 5.38D+00 SP=-4.36D-01. ITry= 1 IFail=1 DXMaxC= 5.92D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02074619 RMS(Int)= 0.48689687 Iteration 2 RMS(Cart)= 0.19472575 RMS(Int)= 0.46329445 Iteration 3 RMS(Cart)= 0.17515945 RMS(Int)= 0.44616531 Iteration 4 RMS(Cart)= 0.10857958 RMS(Int)= 0.43514721 Iteration 5 RMS(Cart)= 0.03922872 RMS(Int)= 0.42951878 Iteration 6 RMS(Cart)= 0.01773789 RMS(Int)= 0.42583467 Iteration 7 RMS(Cart)= 0.00991413 RMS(Int)= 0.42310572 Iteration 8 RMS(Cart)= 0.00856869 RMS(Int)= 0.42089905 Iteration 9 RMS(Cart)= 0.00823887 RMS(Int)= 0.41546072 Iteration 10 RMS(Cart)= 0.12982513 RMS(Int)= 0.38849581 Iteration 11 RMS(Cart)= 0.09036486 RMS(Int)= 0.36201313 Iteration 12 RMS(Cart)= 0.05653788 RMS(Int)= 0.34184473 Iteration 13 RMS(Cart)= 0.03114392 RMS(Int)= 0.33016878 Iteration 14 RMS(Cart)= 0.02471399 RMS(Int)= 0.32028474 Iteration 15 RMS(Cart)= 0.01912526 RMS(Int)= 0.31232250 Iteration 16 RMS(Cart)= 0.01420171 RMS(Int)= 0.30630493 Iteration 17 RMS(Cart)= 0.01073235 RMS(Int)= 0.30171174 Iteration 18 RMS(Cart)= 0.00866248 RMS(Int)= 0.29795779 Iteration 19 RMS(Cart)= 0.00746588 RMS(Int)= 0.29466822 Iteration 20 RMS(Cart)= 0.00673142 RMS(Int)= 0.29164308 Iteration 21 RMS(Cart)= 0.00624343 RMS(Int)= 0.28877439 Iteration 22 RMS(Cart)= 0.00589436 RMS(Int)= 0.28599845 Iteration 23 RMS(Cart)= 0.00562977 RMS(Int)= 0.28327276 Iteration 24 RMS(Cart)= 0.00541949 RMS(Int)= 0.28056418 Iteration 25 RMS(Cart)= 0.00524622 RMS(Int)= 0.27784114 Iteration 26 RMS(Cart)= 0.00509925 RMS(Int)= 0.27506605 Iteration 27 RMS(Cart)= 0.00497157 RMS(Int)= 0.27218229 Iteration 28 RMS(Cart)= 0.00485917 RMS(Int)= 0.26908102 Iteration 29 RMS(Cart)= 0.00475819 RMS(Int)= 0.26547395 Iteration 30 RMS(Cart)= 0.00466757 RMS(Int)= 0.25987679 Iteration 31 RMS(Cart)= 0.00053516 RMS(Int)= 0.25957413 Iteration 32 RMS(Cart)= 0.00053885 RMS(Int)= 0.25925390 Iteration 33 RMS(Cart)= 0.00054229 RMS(Int)= 0.25890573 Iteration 34 RMS(Cart)= 0.00054573 RMS(Int)= 0.25850284 Iteration 35 RMS(Cart)= 0.00054899 RMS(Int)= 0.25793339 Iteration 36 RMS(Cart)= 0.00055248 RMS(Int)= 0.23919443 New curvilinear step failed, DQL= 5.38D+00 SP=-4.36D-01. ITry= 2 IFail=1 DXMaxC= 5.08D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01848904 RMS(Int)= 0.48804321 Iteration 2 RMS(Cart)= 0.18514385 RMS(Int)= 0.46523569 Iteration 3 RMS(Cart)= 0.16884787 RMS(Int)= 0.44842474 Iteration 4 RMS(Cart)= 0.11535863 RMS(Int)= 0.43682174 Iteration 5 RMS(Cart)= 0.03708522 RMS(Int)= 0.43120423 Iteration 6 RMS(Cart)= 0.01653544 RMS(Int)= 0.42752860 Iteration 7 RMS(Cart)= 0.00885158 RMS(Int)= 0.42480671 Iteration 8 RMS(Cart)= 0.00773037 RMS(Int)= 0.42259273 Iteration 9 RMS(Cart)= 0.00744677 RMS(Int)= 0.41513016 Iteration 10 RMS(Cart)= 0.12298150 RMS(Int)= 0.38883223 Iteration 11 RMS(Cart)= 0.08281832 RMS(Int)= 0.36425925 Iteration 12 RMS(Cart)= 0.04971579 RMS(Int)= 0.34678219 Iteration 13 RMS(Cart)= 0.03540712 RMS(Int)= 0.33304836 Iteration 14 RMS(Cart)= 0.02871729 RMS(Int)= 0.32091265 Iteration 15 RMS(Cart)= 0.02143334 RMS(Int)= 0.31141829 Iteration 16 RMS(Cart)= 0.01496825 RMS(Int)= 0.30468858 Iteration 17 RMS(Cart)= 0.01063456 RMS(Int)= 0.29988637 Iteration 18 RMS(Cart)= 0.00829728 RMS(Int)= 0.29610298 Iteration 19 RMS(Cart)= 0.00706406 RMS(Int)= 0.29282986 Iteration 20 RMS(Cart)= 0.00634692 RMS(Int)= 0.28982959 Iteration 21 RMS(Cart)= 0.00588319 RMS(Int)= 0.28698410 Iteration 22 RMS(Cart)= 0.00555630 RMS(Int)= 0.28422698 Iteration 23 RMS(Cart)= 0.00530953 RMS(Int)= 0.28151482 Iteration 24 RMS(Cart)= 0.00511344 RMS(Int)= 0.27881365 Iteration 25 RMS(Cart)= 0.00495154 RMS(Int)= 0.27609027 Iteration 26 RMS(Cart)= 0.00481346 RMS(Int)= 0.27330334 Iteration 27 RMS(Cart)= 0.00469314 RMS(Int)= 0.27038703 Iteration 28 RMS(Cart)= 0.00458536 RMS(Int)= 0.26720503 Iteration 29 RMS(Cart)= 0.00448942 RMS(Int)= 0.26334948 Iteration 30 RMS(Cart)= 0.00440179 RMS(Int)= 0.25562966 Iteration 31 RMS(Cart)= 0.00055909 RMS(Int)= 0.25521697 Iteration 32 RMS(Cart)= 0.00056393 RMS(Int)= 0.25467804 Iteration 33 RMS(Cart)= 0.00056652 RMS(Int)= 0.25287230 Iteration 34 RMS(Cart)= 0.00059154 RMS(Int)= 0.24843454 New curvilinear step failed, DQL= 5.37D+00 SP=-4.45D-01. ITry= 3 IFail=1 DXMaxC= 4.27D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01611563 RMS(Int)= 0.48926116 Iteration 2 RMS(Cart)= 0.17496573 RMS(Int)= 0.46740134 Iteration 3 RMS(Cart)= 0.16174050 RMS(Int)= 0.45099280 Iteration 4 RMS(Cart)= 0.12389383 RMS(Int)= 0.43862244 Iteration 5 RMS(Cart)= 0.03589468 RMS(Int)= 0.43294461 Iteration 6 RMS(Cart)= 0.01537369 RMS(Int)= 0.42926358 Iteration 7 RMS(Cart)= 0.00781778 RMS(Int)= 0.42654223 Iteration 8 RMS(Cart)= 0.00689440 RMS(Int)= 0.42432076 Iteration 9 RMS(Cart)= 0.00669094 RMS(Int)= 0.41492534 Iteration 10 RMS(Cart)= 0.11517323 RMS(Int)= 0.38960369 Iteration 11 RMS(Cart)= 0.07474008 RMS(Int)= 0.36735696 Iteration 12 RMS(Cart)= 0.04795102 RMS(Int)= 0.35053313 Iteration 13 RMS(Cart)= 0.04085292 RMS(Int)= 0.33403759 Iteration 14 RMS(Cart)= 0.03217608 RMS(Int)= 0.31964337 Iteration 15 RMS(Cart)= 0.02291604 RMS(Int)= 0.30881302 Iteration 16 RMS(Cart)= 0.01500271 RMS(Int)= 0.30163801 Iteration 17 RMS(Cart)= 0.01010985 RMS(Int)= 0.29680455 Iteration 18 RMS(Cart)= 0.00773589 RMS(Int)= 0.29307401 Iteration 19 RMS(Cart)= 0.00656792 RMS(Int)= 0.28985393 Iteration 20 RMS(Cart)= 0.00590937 RMS(Int)= 0.28689557 Iteration 21 RMS(Cart)= 0.00548820 RMS(Int)= 0.28408138 Iteration 22 RMS(Cart)= 0.00519098 RMS(Int)= 0.28134706 Iteration 23 RMS(Cart)= 0.00496578 RMS(Int)= 0.27865035 Iteration 24 RMS(Cart)= 0.00478578 RMS(Int)= 0.27595735 Iteration 25 RMS(Cart)= 0.00463609 RMS(Int)= 0.27323351 Iteration 26 RMS(Cart)= 0.00450780 RMS(Int)= 0.27043351 Iteration 27 RMS(Cart)= 0.00439529 RMS(Int)= 0.26748067 Iteration 28 RMS(Cart)= 0.00429460 RMS(Int)= 0.26420318 Iteration 29 RMS(Cart)= 0.00419973 RMS(Int)= 0.26000557 Iteration 30 RMS(Cart)= 0.00411817 RMS(Int)= 0.24417106 Iteration 31 RMS(Cart)= 0.00057921 RMS(Int)= 0.23842459 Iteration 32 RMS(Cart)= 0.00058591 RMS(Int)= 0.26265621 New curvilinear step failed, DQL= 5.37D+00 SP=-4.54D-01. ITry= 4 IFail=1 DXMaxC= 3.46D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.26D+00 SP=-5.14D-03. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.29D+00 SP=-1.79D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.32D+00 SP=-2.97D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.35D+00 SP=-3.99D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.38D+00 SP=-4.64D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-4.28D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.04648631 RMS(Int)= 0.50297438 XScale= 0.15022272 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00929726 RMS(Int)= 0.50821825 XScale= 0.14912666 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00185945 RMS(Int)= 0.07337462 XScale=125.52333598 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00185945 RMS(Int)= 0.07283452 XScale= 58.47126009 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00185942 RMS(Int)= 0.07311917 XScale= 11.22668253 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00185920 RMS(Int)= 0.50735624 XScale= 0.14941392 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00181458 RMS(Int)= 0.50728388 XScale= 0.14943659 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00036292 RMS(Int)= 0.08276025 XScale= 2.17388764 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00036273 RMS(Int)= 0.49824499 XScale= 0.15226099 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00036215 RMS(Int)= 0.49821801 XScale= 0.15226955 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00007243 RMS(Int)= 0.14188380 XScale= 0.64248525 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.08583081 XScale= 1.85491033 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00001448 RMS(Int)= 0.09056750 XScale= 1.54008228 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00001448 RMS(Int)= 0.09840603 XScale= 1.23080357 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00001448 RMS(Int)= 0.11259534 XScale= 0.93029839 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.11259161 XScale= 0.93035499 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.10057148 XScale= 1.16998961 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.10301599 XScale= 1.10954712 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.10578711 XScale= 1.04952365 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000289 RMS(Int)= 0.10894219 XScale= 0.98997720 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000289 RMS(Int)= 0.10894206 XScale= 0.98997948 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.10638502 XScale= 1.03758119 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.10699875 XScale= 1.02565823 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.10762882 XScale= 1.01375531 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.10827578 XScale= 1.00187300 RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.10894022 XScale= 0.99001189 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.10894021 XScale= 0.99001201 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.10840724 XScale= 0.99949937 RedQX1 iteration 14 Try 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.10853940 XScale= 0.99712658 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.10853940 XScale= 0.99712658 RedQX1 iteration 16 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.10843361 XScale= 0.99902475 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00486763 XScale= 0.00136034 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00092916 XScale= 0.00712665 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018426 XScale= 0.03595988 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003735 XScale= 0.18012635 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000989 XScale= 0.90095860 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 XScale= 4.50512120 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66310 0.01397 -0.00311 0.00067 -0.00006 2.66304 R2 2.56366 0.00994 -0.00642 0.02063 0.00037 2.56403 R3 2.06888 -0.00164 -0.00058 -0.00333 -0.00010 2.06878 R4 2.65519 -0.02999 -0.00905 -0.08541 -0.00243 2.65276 R5 2.35331 -0.01667 -0.00099 -0.09443 -0.00246 2.35085 R6 2.87425 -0.00306 0.00746 -0.02429 -0.00042 2.87383 R7 2.06493 -0.00155 -0.00144 -0.01297 -0.00037 2.06456 R8 4.15984 0.03602 0.00000 0.00000 0.00007 4.15991 R9 2.94378 -0.01022 0.01178 -0.03039 -0.00048 2.94330 R10 2.11269 -0.00648 0.00355 -0.01362 -0.00026 2.11243 R11 2.11742 -0.00429 0.00365 -0.01124 -0.00019 2.11723 R12 2.86405 -0.00897 0.00765 -0.02335 -0.00039 2.86365 R13 2.11322 -0.00549 0.00377 -0.01022 -0.00016 2.11306 R14 2.11645 -0.00585 0.00355 -0.00836 -0.00012 2.11633 R15 2.06258 0.00123 -0.00056 0.00103 0.00001 2.06260 R16 4.15740 0.04855 0.00000 0.00000 0.00002 4.15742 R17 2.31409 0.02158 0.03288 0.07170 0.00275 2.31684 R18 2.69018 -0.01323 -0.00879 -0.01885 -0.00066 2.68952 R19 2.04732 -0.00528 -0.00348 -0.01192 -0.00036 2.04696 R20 2.67520 -0.00202 -0.00459 -0.04814 -0.00130 2.67390 R21 2.04260 0.00222 -0.00363 -0.00198 -0.00013 2.04248 R22 2.67089 -0.02932 -0.00914 -0.06994 -0.00199 2.66890 R23 2.06224 -0.00555 0.00163 -0.01067 -0.00017 2.06206 R24 2.43279 -0.02878 0.01896 -0.03271 -0.00034 2.43246 R25 2.81223 -0.01347 0.00150 -0.03092 -0.00069 2.81154 R26 2.91532 -0.02088 0.00332 -0.03140 -0.00068 2.91465 A1 2.08343 0.00208 -0.00112 -0.02440 -0.00066 2.08277 A2 2.09079 -0.00275 -0.00029 0.00444 0.00010 2.09089 A3 2.10177 -0.00003 0.00075 0.01576 0.00042 2.10220 A4 2.08499 -0.00577 0.00284 -0.00931 -0.00018 2.08482 A5 2.01718 -0.03261 -0.01139 -0.03699 -0.00125 2.01592 A6 2.16316 0.03792 0.00680 0.04041 0.00121 2.16437 A7 2.19825 0.00401 0.00267 0.02342 0.00067 2.19893 A8 2.04552 0.00179 -0.00120 -0.00229 -0.00009 2.04543 A9 2.03608 -0.00657 -0.00167 -0.02914 -0.00080 2.03529 A10 1.96718 0.00473 -0.00501 -0.00846 -0.00035 1.96683 A11 1.91510 -0.00092 0.00241 0.00869 0.00029 1.91539 A12 1.90272 -0.00099 0.00008 0.00416 0.00011 1.90283 A13 1.96886 0.00117 0.00483 0.01943 0.00063 1.96949 A14 1.87785 -0.00383 -0.00036 -0.01047 -0.00028 1.87757 A15 1.82530 -0.00076 -0.00186 -0.01462 -0.00043 1.82488 A16 1.99296 -0.00089 -0.00459 -0.01452 -0.00049 1.99246 A17 1.94352 0.00127 0.00335 0.01244 0.00041 1.94393 A18 1.88685 -0.00135 0.00069 -0.00221 -0.00004 1.88681 A19 1.88244 -0.00006 0.00085 0.00137 0.00006 1.88250 A20 1.91279 0.00155 0.00147 0.01254 0.00036 1.91315 A21 1.83907 -0.00045 -0.00159 -0.00906 -0.00027 1.83880 A22 2.21801 -0.00802 0.00342 0.00052 0.00009 2.21810 A23 2.04459 0.00913 -0.00051 0.02049 0.00052 2.04511 A24 2.01500 -0.00232 -0.00335 -0.03105 -0.00089 2.01412 A25 1.49469 0.03786 0.00384 0.14011 0.00371 1.49840 A26 2.09943 0.00951 0.01065 0.10724 0.00305 2.10248 A27 1.84876 0.01160 0.00096 0.02658 0.00071 1.84947 A28 1.97755 -0.00822 0.00281 0.02565 0.00068 1.97823 A29 2.00141 0.02207 0.00712 0.09114 0.00252 2.00393 A30 1.99313 -0.00706 0.00008 -0.01026 -0.00027 1.99286 A31 1.89536 0.00757 -0.00003 0.01863 0.00049 1.89585 A32 1.78412 0.00089 0.00852 0.10217 0.00285 1.78697 A33 1.71871 0.02646 0.00519 0.04340 0.00130 1.72001 A34 1.47713 0.02702 0.00205 -0.02440 -0.00058 1.47655 A35 1.66972 -0.04622 0.01362 0.02521 0.00099 1.67072 A36 1.81954 0.00840 -0.00908 0.01684 0.00020 1.81975 A37 3.13869 -0.01439 0.02311 0.08859 0.00288 3.14157 A38 1.85332 0.00370 0.00577 -0.00158 0.00010 1.85342 A39 1.90908 -0.01697 0.00260 -0.03246 -0.00077 1.90830 A40 3.26125 0.02791 0.01057 0.07778 0.00227 3.26352 A41 3.43236 -0.01089 0.02221 0.10112 0.00319 3.43555 D1 0.05274 0.00474 0.00369 0.00775 0.00030 0.05304 D2 -2.89494 0.00286 0.01891 0.03465 0.00136 -2.89358 D3 3.06633 -0.00144 -0.00504 -0.02831 -0.00086 3.06547 D4 0.11865 -0.00331 0.01018 -0.00141 0.00021 0.11886 D5 -0.19006 -0.01678 -0.01128 -0.12735 -0.00358 -0.19364 D6 3.07067 -0.00385 -0.00484 -0.01864 -0.00061 3.07007 D7 3.08036 -0.01036 -0.00247 -0.09018 -0.00240 3.07796 D8 0.05791 0.00256 0.00397 0.01852 0.00058 0.05849 D9 0.13322 0.01191 0.00715 0.12982 0.00354 0.13676 D10 -3.09926 0.00103 0.00391 0.01916 0.00060 -3.09865 D11 3.06373 0.00515 -0.00995 0.09084 0.00207 3.06581 D12 -0.16874 -0.00574 -0.01318 -0.01981 -0.00087 -0.16961 D13 1.51040 -0.04242 -0.00882 -0.21938 -0.00587 1.50453 D14 -1.42755 -0.03845 0.00730 -0.18439 -0.00456 -1.43211 D15 -0.17323 -0.01601 -0.00970 -0.14038 -0.00388 -0.17710 D16 2.03670 -0.01160 -0.00511 -0.11426 -0.00309 2.03361 D17 -2.25707 -0.01353 -0.00599 -0.12472 -0.00338 -2.26045 D18 3.05881 -0.00556 -0.00650 -0.03148 -0.00098 3.05783 D19 -1.01445 -0.00115 -0.00191 -0.00535 -0.00019 -1.01465 D20 0.97497 -0.00308 -0.00278 -0.01581 -0.00049 0.97448 D21 0.04371 0.00275 0.00270 0.02232 0.00064 0.04436 D22 2.18084 0.00299 0.00311 0.02298 0.00067 2.18151 D23 -2.09004 0.00235 0.00339 0.01756 0.00054 -2.08950 D24 -2.13718 -0.00077 -0.00054 0.00177 0.00003 -2.13715 D25 -0.00005 -0.00053 -0.00013 0.00243 0.00006 0.00001 D26 2.01226 -0.00117 0.00015 -0.00299 -0.00007 2.01219 D27 2.14192 0.00185 -0.00068 0.01532 0.00038 2.14230 D28 -2.00413 0.00209 -0.00026 0.01598 0.00041 -2.00373 D29 0.00817 0.00145 0.00001 0.01057 0.00027 0.00845 D30 0.13270 0.01179 0.00737 0.10539 0.00291 0.13561 D31 -3.12630 -0.00026 0.00111 0.00126 0.00006 -3.12624 D32 -2.03744 0.01081 0.00553 0.09830 0.00268 -2.03476 D33 0.98675 -0.00124 -0.00074 -0.00582 -0.00017 0.98658 D34 2.25219 0.01058 0.00620 0.10181 0.00278 2.25497 D35 -1.00681 -0.00147 -0.00007 -0.00231 -0.00007 -1.00688 D36 -2.46202 0.09936 -0.00936 0.13180 0.47047 -1.99154 D37 -0.09272 0.00297 0.00036 -0.00804 -0.00017 -0.09290 D38 -2.29602 -0.02114 -0.00561 -0.10669 -0.00289 -2.29891 D39 2.17665 0.01094 0.01278 0.14823 0.00418 2.18082 D40 -0.02665 -0.01318 0.00681 0.04957 0.00146 -0.02519 D41 0.04025 0.00933 -0.00276 -0.00126 -0.00011 0.04014 D42 2.37807 0.02571 0.01373 0.18841 0.00522 2.38330 D43 0.00104 0.01099 -0.00771 -0.07786 -0.00221 -0.00118 D44 -2.25653 -0.01982 -0.01723 -0.20947 -0.00585 -2.26238 D45 -2.96518 0.05651 -0.00885 0.14081 -0.46389 2.85412 D46 1.50570 0.04257 0.00164 0.12760 -0.46397 1.04173 D47 1.80572 0.02671 0.01173 0.15207 0.00426 1.80998 D48 -1.62664 0.03760 -0.01048 0.05095 0.00107 -1.62557 D49 0.02272 -0.00415 0.00539 0.06974 0.00194 0.02466 D50 -1.87227 -0.01380 -0.01065 -0.16743 -0.00459 -1.87686 D51 1.45916 0.01422 0.00460 -0.06035 -0.00147 1.45769 D52 -0.03981 -0.00298 -0.00160 -0.04271 -0.00114 -0.04095 Item Value Threshold Converged? Maximum Force 0.099515 0.000450 NO RMS Force 0.018334 0.000300 NO Maximum Displacement 0.024152 0.001800 NO RMS Displacement 0.005996 0.001200 NO Predicted change in Energy=-1.137452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714875 1.223113 2.295501 2 6 0 0.689338 1.166230 2.399698 3 6 0 1.432614 2.356655 2.367652 4 6 0 0.863402 3.766610 2.394936 5 6 0 -0.683004 3.793919 2.211147 6 6 0 -1.319125 2.422722 2.103685 7 1 0 -1.294890 0.295864 2.247777 8 1 0 1.188482 0.031311 2.297735 9 1 0 2.520652 2.267217 2.409704 10 1 0 1.199476 4.291632 3.322836 11 1 0 -1.183516 4.339424 3.049148 12 1 0 -2.401006 2.418530 1.959317 13 1 0 1.314176 4.358714 1.557384 14 1 0 -0.913643 4.388558 1.290593 15 6 0 -0.539114 2.137097 0.066518 16 6 0 0.758457 2.674737 0.296377 17 6 0 1.160146 0.440852 -0.181730 18 1 0 -1.234664 2.643417 -0.591644 19 1 0 1.000383 3.545309 -0.296729 20 1 0 1.367042 0.356194 -1.249784 21 1 0 1.174668 0.231107 1.088184 22 8 0 1.805191 1.735498 0.166641 23 8 0 -0.343140 0.775594 -0.265204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409222 0.000000 3 C 2.429369 1.403780 0.000000 4 C 2.995033 2.606204 1.520763 0.000000 5 C 2.572386 2.970458 2.562433 1.557528 0.000000 6 C 1.356825 2.387535 2.765161 2.579590 1.515380 7 H 1.094754 2.172044 3.420600 4.089738 3.551356 8 H 2.245699 1.244018 2.339169 3.750678 4.203233 9 H 3.401739 2.136816 1.092517 2.234922 3.554385 10 H 3.759782 3.298570 2.170453 1.117852 2.242164 11 H 3.240216 3.741461 3.352603 2.223956 1.118183 12 H 2.094058 3.363394 3.855803 3.558574 2.215095 13 H 3.807079 3.360338 2.163054 1.120391 2.176034 14 H 3.327069 3.766041 3.285363 2.182723 1.119915 15 C 2.415496 2.809876 3.038278 3.169210 2.713890 16 C 2.876528 2.589272 2.201327 2.367941 2.645131 17 C 3.203796 2.722426 3.200607 4.217574 4.512884 18 H 3.259301 3.851232 3.994250 3.818782 3.079548 19 H 3.879995 3.609361 2.949347 2.704218 3.030683 20 H 4.201782 3.799231 4.134245 5.016829 5.291378 21 H 2.451951 1.682281 2.494299 3.782099 4.172004 22 O 3.338460 2.560417 2.317131 3.158746 3.822069 23 O 2.625961 2.884495 3.547532 4.180701 3.918942 6 7 8 9 10 6 C 0.000000 7 H 2.131871 0.000000 8 H 3.470532 2.497922 0.000000 9 H 3.855090 4.297768 2.605090 0.000000 10 H 3.364893 4.831539 4.381927 2.584100 0.000000 11 H 2.141503 4.123709 4.975021 4.292294 2.399133 12 H 1.091479 2.410894 4.324091 4.944539 4.281492 13 H 3.313726 4.877562 4.392076 2.560546 1.770445 14 H 2.165651 4.220390 4.941545 4.188900 2.933373 15 C 2.200011 2.952833 3.520973 3.856115 4.274146 16 C 2.765180 3.699085 3.343360 2.781646 3.459522 17 C 3.911230 3.456982 2.513220 3.449945 5.206922 18 H 2.705667 3.684690 4.587291 4.822034 4.895386 19 H 3.521691 4.722465 4.372048 3.357010 3.701065 20 H 4.767786 4.395731 3.566837 4.286570 6.035280 21 H 3.471805 2.729023 1.226019 2.775578 4.634884 22 O 3.739754 4.001771 2.797525 2.413699 4.106370 23 O 3.045852 2.729659 3.077090 4.193016 5.255113 11 12 13 14 15 11 H 0.000000 12 H 2.521875 0.000000 13 H 2.909328 4.210516 0.000000 14 H 1.779820 2.557431 2.243935 0.000000 15 C 3.763187 2.669932 3.254681 2.589925 0.000000 16 C 3.757683 3.579556 2.175945 2.592598 1.423230 17 C 5.579444 4.601858 4.289276 4.696033 2.413785 18 H 4.016767 2.813952 3.749286 2.586772 1.083202 19 H 4.073687 4.234244 2.048860 2.625673 2.117797 20 H 6.391579 5.361879 4.889085 5.283465 2.921934 21 H 5.126859 4.281255 4.156531 4.656868 2.759284 22 O 4.901187 4.623020 3.009405 3.961572 2.380561 23 O 4.938830 3.447106 4.348249 3.974857 1.414968 16 17 18 19 20 16 C 0.000000 17 C 2.319523 0.000000 18 H 2.182222 3.279396 0.000000 19 H 1.080832 3.110692 2.428131 0.000000 20 H 2.852479 1.091198 3.526104 3.348613 0.000000 21 H 2.602214 1.287200 3.800782 3.596150 2.349202 22 O 1.412322 1.487802 3.261906 2.034169 2.025023 23 O 2.266194 1.542365 2.095266 3.078534 2.017428 21 22 23 21 H 0.000000 22 O 1.873498 0.000000 23 O 2.105200 2.392328 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452131 1.103709 1.209448 2 6 0 0.119184 -0.232064 1.510723 3 6 0 0.698262 -1.272312 0.766983 4 6 0 1.808854 -1.124782 -0.261386 5 6 0 2.103832 0.362403 -0.617987 6 6 0 1.278746 1.363431 0.165310 7 1 0 -0.049244 1.921601 1.736858 8 1 0 -0.841175 -0.382702 2.286996 9 1 0 0.383027 -2.291126 1.004133 10 1 0 2.717827 -1.677080 0.082598 11 1 0 3.182835 0.612191 -0.464069 12 1 0 1.458550 2.411827 -0.079359 13 1 0 1.503747 -1.645017 -1.205601 14 1 0 1.920952 0.500323 -1.714227 15 6 0 -0.534377 0.882835 -0.984325 16 6 0 -0.354465 -0.528587 -1.017529 17 6 0 -2.285888 -0.244743 0.235157 18 1 0 -0.472000 1.465973 -1.895031 19 1 0 -0.248590 -0.949241 -2.007498 20 1 0 -3.140090 -0.321774 -0.439467 21 1 0 -1.545941 -0.315413 1.286047 22 8 0 -1.346622 -1.254799 -0.322623 23 8 0 -1.726824 1.106186 -0.256096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9083502 1.2248029 1.0970933 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.6541965444 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000894 -0.000394 0.000511 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.134142723662 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0036 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 -0.009397994 -0.008955587 0.016150682 2 6 0.037232341 -0.000298144 0.030179391 3 6 -0.018970220 -0.023354817 0.009353880 4 6 -0.005193986 -0.004060183 0.017416776 5 6 0.000119444 -0.000583275 0.011053614 6 6 -0.013574285 0.012526353 -0.006284582 7 1 0.001334536 0.001019194 0.001787118 8 1 -0.014936941 0.049676372 0.016558642 9 1 -0.000921731 0.004439318 -0.002769793 10 1 -0.006129365 -0.004336805 -0.003070826 11 1 0.005221864 -0.002398260 -0.002585769 12 1 -0.001309943 0.005331455 0.000287076 13 1 0.002971822 0.002378528 0.008998556 14 1 -0.001584531 -0.001835547 0.006291285 15 6 0.060350958 -0.008940106 -0.038134939 16 6 -0.011177848 -0.015868340 -0.063894039 17 6 -0.036256007 0.050619208 0.031153744 18 1 -0.014051845 -0.007210644 0.017845059 19 1 0.008912441 0.012446297 0.017931335 20 1 0.009657978 -0.024607128 0.009511818 21 1 0.010415513 -0.039986731 -0.057890869 22 8 -0.008747000 0.001212268 -0.026176451 23 8 0.006034799 0.002786574 0.006288292 ------------------------------------------------------------------- Cartesian Forces: Max 0.063894039 RMS 0.020902457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102692869 RMS 0.018865853 Search for a local minimum. Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.56D-03 DEPred=-1.14D-03 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 2.4000D+00 2.4228D+00 Trust test= 2.25D+00 RLast= 8.08D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00367 0.00439 0.01285 0.02063 Eigenvalues --- 0.02115 0.02158 0.02163 0.02168 0.02177 Eigenvalues --- 0.02743 0.02931 0.03225 0.04730 0.04768 Eigenvalues --- 0.04897 0.06457 0.06618 0.06882 0.10051 Eigenvalues --- 0.10331 0.10431 0.10729 0.11385 0.12395 Eigenvalues --- 0.12738 0.14764 0.15859 0.15880 0.15959 Eigenvalues --- 0.17345 0.21198 0.21405 0.21774 0.22546 Eigenvalues --- 0.24838 0.27684 0.28655 0.29643 0.29966 Eigenvalues --- 0.30272 0.31548 0.31668 0.32143 0.33721 Eigenvalues --- 0.33723 0.33733 0.37056 0.37221 0.37224 Eigenvalues --- 0.37229 0.37230 0.39567 0.40997 0.42566 Eigenvalues --- 0.45313 0.46222 0.46428 0.59085 1.16177 Eigenvalues --- 3.347021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01733926D-01 EMin= 9.00117158D-06 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10814113 RMS(Int)= 0.16710587 Iteration 2 RMS(Cart)= 0.05310469 RMS(Int)= 0.14279766 Iteration 3 RMS(Cart)= 0.02764099 RMS(Int)= 0.11755378 Iteration 4 RMS(Cart)= 0.02546894 RMS(Int)= 0.09269126 Iteration 5 RMS(Cart)= 0.02292025 RMS(Int)= 0.06717780 Iteration 6 RMS(Cart)= 0.02056728 RMS(Int)= 0.04115717 Iteration 7 RMS(Cart)= 0.01945158 RMS(Int)= 0.01617276 Iteration 8 RMS(Cart)= 0.09968683 RMS(Int)= 0.00895459 Iteration 9 RMS(Cart)= 0.00771863 RMS(Int)= 0.00193108 Iteration 10 RMS(Cart)= 0.00007541 RMS(Int)= 0.00192084 Iteration 11 RMS(Cart)= 0.00000185 RMS(Int)= 0.00192084 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00192084 Iteration 1 RMS(Cart)= 0.00026803 RMS(Int)= 0.00002876 Iteration 2 RMS(Cart)= 0.00001719 RMS(Int)= 0.00002967 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00002981 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66304 0.01487 -0.00011 0.00840 0.00808 2.67112 R2 2.56403 0.01020 0.00074 0.00714 0.00756 2.57159 R3 2.06878 -0.00165 -0.00019 -0.00411 -0.00430 2.06448 R4 2.65276 -0.02877 -0.00486 -0.06668 -0.07140 2.58136 R5 2.35085 -0.01488 -0.00492 -0.03753 -0.04263 2.30822 R6 2.87383 -0.00290 -0.00085 0.00834 0.00737 2.88120 R7 2.06456 -0.00139 -0.00073 -0.00995 -0.01068 2.05387 R8 4.15991 0.04016 0.00014 0.00000 -0.00007 4.15984 R9 2.94330 -0.01021 -0.00095 0.01005 0.00929 2.95259 R10 2.11243 -0.00643 -0.00051 -0.00135 -0.00186 2.11057 R11 2.11723 -0.00427 -0.00037 0.00162 0.00124 2.11848 R12 2.86365 -0.00915 -0.00078 0.00524 0.00464 2.86829 R13 2.11306 -0.00545 -0.00031 0.00139 0.00107 2.11413 R14 2.11633 -0.00582 -0.00024 0.00222 0.00198 2.11831 R15 2.06260 0.00124 0.00003 -0.00032 -0.00029 2.06231 R16 4.15742 0.04415 0.00004 0.00000 -0.00002 4.15740 R17 2.31684 0.01929 0.00549 0.12179 0.12583 2.44267 R18 2.68952 -0.01210 -0.00132 -0.03724 -0.03744 2.65208 R19 2.04696 -0.00519 -0.00073 -0.01801 -0.01874 2.02822 R20 2.67390 -0.00199 -0.00260 -0.04818 -0.04977 2.62413 R21 2.04248 0.00218 -0.00025 -0.00858 -0.00883 2.03365 R22 2.66890 -0.02982 -0.00398 -0.08443 -0.08833 2.58057 R23 2.06206 -0.00557 -0.00035 -0.00478 -0.00512 2.05694 R24 2.43246 -0.03119 -0.00067 0.00204 -0.00007 2.43239 R25 2.81154 -0.01275 -0.00139 -0.02810 -0.03064 2.78090 R26 2.91465 -0.02199 -0.00135 -0.02957 -0.03133 2.88332 A1 2.08277 0.00311 -0.00132 -0.01171 -0.01529 2.06749 A2 2.09089 -0.00317 0.00021 -0.00158 -0.00073 2.09017 A3 2.10220 -0.00048 0.00085 0.00833 0.00987 2.11207 A4 2.08482 -0.00685 -0.00036 -0.01579 -0.01812 2.06670 A5 2.01592 -0.03187 -0.00251 -0.06362 -0.06508 1.95085 A6 2.16437 0.03837 0.00241 0.06804 0.06955 2.23392 A7 2.19893 0.00396 0.00135 0.02668 0.02457 2.22350 A8 2.04543 0.00182 -0.00019 -0.00467 -0.00577 2.03966 A9 2.03529 -0.00659 -0.00159 -0.02967 -0.03144 2.00385 A10 1.96683 0.00528 -0.00070 -0.01579 -0.01845 1.94838 A11 1.91539 -0.00123 0.00058 0.01074 0.01118 1.92657 A12 1.90283 -0.00103 0.00022 0.00492 0.00631 1.90914 A13 1.96949 0.00073 0.00125 0.02526 0.02815 1.99764 A14 1.87757 -0.00375 -0.00056 -0.00937 -0.01046 1.86711 A15 1.82488 -0.00061 -0.00085 -0.01678 -0.01774 1.80714 A16 1.99246 -0.00089 -0.00099 -0.02252 -0.02477 1.96769 A17 1.94393 0.00107 0.00082 0.01803 0.01901 1.96294 A18 1.88681 -0.00118 -0.00008 -0.00060 -0.00002 1.88678 A19 1.88250 0.00015 0.00012 0.00355 0.00498 1.88748 A20 1.91315 0.00134 0.00073 0.01340 0.01369 1.92684 A21 1.83880 -0.00042 -0.00055 -0.01088 -0.01165 1.82715 A22 2.21810 -0.00834 0.00019 0.00629 0.00359 2.22169 A23 2.04511 0.00918 0.00103 0.01403 0.01413 2.05924 A24 2.01412 -0.00202 -0.00177 -0.03008 -0.03254 1.98158 A25 1.49840 0.03548 0.00742 0.10066 0.10198 1.60038 A26 2.10248 0.00967 0.00611 0.10435 0.10429 2.20678 A27 1.84947 0.01316 0.00142 0.02955 0.02726 1.87673 A28 1.97823 -0.00818 0.00136 0.02359 0.01410 1.99233 A29 2.00393 0.02162 0.00504 0.08746 0.09043 2.09436 A30 1.99286 -0.00862 -0.00053 -0.00698 -0.00712 1.98574 A31 1.89585 0.00740 0.00099 0.01751 0.01506 1.91091 A32 1.78697 0.00311 0.00570 0.10279 0.10810 1.89507 A33 1.72001 0.02510 0.00260 0.06780 0.06711 1.78712 A34 1.47655 0.02098 -0.00116 -0.05339 -0.05624 1.42031 A35 1.67072 -0.04347 0.00199 -0.02435 -0.02360 1.64712 A36 1.81975 0.00913 0.00041 0.01001 0.00791 1.82766 A37 3.14157 -0.03873 0.00575 -0.08282 -0.07906 3.06251 A38 1.85342 0.00415 0.00021 0.00170 0.00135 1.85477 A39 1.90830 -0.01803 -0.00155 -0.03521 -0.03408 1.87423 A40 3.26352 0.02408 0.00455 0.04941 0.05186 3.31538 A41 3.43555 -0.01011 0.00638 0.06781 0.07424 3.50979 D1 0.05304 0.00349 0.00059 0.00644 0.00806 0.06109 D2 -2.89358 0.00093 0.00272 0.05914 0.05956 -2.83402 D3 3.06547 -0.00132 -0.00171 -0.03638 -0.03657 3.02891 D4 0.11886 -0.00388 0.00042 0.01632 0.01493 0.13379 D5 -0.19364 -0.01532 -0.00716 -0.12525 -0.13280 -0.32644 D6 3.07007 -0.00305 -0.00121 -0.02200 -0.02261 3.04745 D7 3.07796 -0.01028 -0.00479 -0.08139 -0.08676 2.99120 D8 0.05849 0.00200 0.00116 0.02187 0.02342 0.08191 D9 0.13676 0.01216 0.00708 0.12950 0.13673 0.27349 D10 -3.09865 0.00120 0.00120 0.02658 0.02703 -3.07162 D11 3.06581 0.00609 0.00414 0.05545 0.05764 3.12345 D12 -0.16961 -0.00487 -0.00173 -0.04746 -0.05205 -0.22165 D13 1.50453 -0.03115 -0.01174 -0.14283 -0.15427 1.35026 D14 -1.43211 -0.02766 -0.00912 -0.07596 -0.08343 -1.51554 D15 -0.17710 -0.01548 -0.00775 -0.13819 -0.14732 -0.32442 D16 2.03361 -0.01148 -0.00617 -0.10828 -0.11530 1.91831 D17 -2.26045 -0.01342 -0.00675 -0.11980 -0.12696 -2.38741 D18 3.05783 -0.00498 -0.00197 -0.03697 -0.04068 3.01714 D19 -1.01465 -0.00097 -0.00039 -0.00706 -0.00867 -1.02332 D20 0.97448 -0.00292 -0.00097 -0.01858 -0.02033 0.95415 D21 0.04436 0.00228 0.00129 0.02160 0.02151 0.06587 D22 2.18151 0.00265 0.00135 0.02353 0.02410 2.20561 D23 -2.08950 0.00204 0.00108 0.01991 0.02045 -2.06905 D24 -2.13715 -0.00091 0.00006 -0.00052 -0.00135 -2.13849 D25 0.00001 -0.00054 0.00012 0.00141 0.00124 0.00125 D26 2.01219 -0.00115 -0.00015 -0.00220 -0.00241 2.00978 D27 2.14230 0.00172 0.00076 0.01183 0.01155 2.15385 D28 -2.00373 0.00208 0.00081 0.01376 0.01414 -1.98959 D29 0.00845 0.00147 0.00055 0.01015 0.01049 0.01894 D30 0.13561 0.01120 0.00581 0.10319 0.10821 0.24382 D31 -3.12624 -0.00020 0.00012 0.00412 0.00486 -3.12138 D32 -2.03476 0.01031 0.00535 0.09274 0.09710 -1.93766 D33 0.98658 -0.00109 -0.00034 -0.00633 -0.00625 0.98033 D34 2.25497 0.01004 0.00556 0.09679 0.10108 2.35605 D35 -1.00688 -0.00136 -0.00013 -0.00227 -0.00227 -1.00914 D36 -1.99154 0.10269 0.94095 0.19935 1.13944 -0.85210 D37 -0.09290 0.00203 -0.00035 -0.00464 -0.00704 -0.09994 D38 -2.29891 -0.02013 -0.00579 -0.10182 -0.11309 -2.41200 D39 2.18082 0.01193 0.00835 0.15069 0.16350 2.34432 D40 -0.02519 -0.01023 0.00292 0.05351 0.05745 0.03226 D41 0.04014 0.00688 -0.00021 -0.00476 -0.00579 0.03435 D42 2.38330 0.02495 0.01045 0.18288 0.19078 2.57407 D43 -0.00118 0.00883 -0.00443 -0.08052 -0.08448 -0.08566 D44 -2.26238 -0.02003 -0.01171 -0.20906 -0.22034 -2.48272 D45 2.85412 0.05836 -0.92777 0.11426 -0.81451 2.03960 D46 1.04173 0.04433 -0.92794 0.10667 -0.82158 0.22015 D47 1.80998 0.02674 0.00852 0.17707 0.18800 1.99798 D48 -1.62557 0.03685 0.00214 0.10926 0.11376 -1.51181 D49 0.02466 -0.00361 0.00388 0.07011 0.07424 0.09890 D50 -1.87686 -0.01469 -0.00918 -0.17189 -0.18246 -2.05932 D51 1.45769 0.00998 -0.00295 -0.10093 -0.10511 1.35257 D52 -0.04095 -0.00172 -0.00228 -0.04046 -0.04149 -0.08244 Item Value Threshold Converged? Maximum Force 0.103496 0.000450 NO RMS Force 0.018196 0.000300 NO Maximum Displacement 1.216117 0.001800 NO RMS Displacement 0.294068 0.001200 NO Predicted change in Energy=-8.241055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638010 1.201527 2.287780 2 6 0 0.769609 1.273568 2.394534 3 6 0 1.364550 2.501363 2.327419 4 6 0 0.696006 3.863616 2.475458 5 6 0 -0.849182 3.773176 2.262267 6 6 0 -1.329935 2.349103 2.050816 7 1 0 -1.128405 0.226888 2.232136 8 1 0 1.290905 0.177101 2.260483 9 1 0 2.451075 2.522231 2.344773 10 1 0 1.002935 4.345344 3.435209 11 1 0 -1.424883 4.212230 3.115146 12 1 0 -2.405204 2.272893 1.880573 13 1 0 1.094193 4.560548 1.692844 14 1 0 -1.117059 4.411035 1.380259 15 6 0 -0.175541 2.330432 0.178110 16 6 0 1.217583 2.493458 0.131055 17 6 0 0.886462 0.285446 -0.283039 18 1 0 -0.910737 3.017088 -0.195972 19 1 0 1.643925 3.330322 -0.394311 20 1 0 0.827996 -0.057373 -1.314474 21 1 0 1.136768 0.218044 0.977754 22 8 0 1.894231 1.354651 -0.200722 23 8 0 -0.450229 0.997612 -0.098359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413498 0.000000 3 C 2.387759 1.365995 0.000000 4 C 2.983545 2.592357 1.524664 0.000000 5 C 2.580431 2.980943 2.553891 1.562445 0.000000 6 C 1.360824 2.383904 2.712921 2.564860 1.517834 7 H 1.092477 2.173561 3.375965 4.075963 3.557392 8 H 2.184240 1.221458 2.326392 3.740389 4.184702 9 H 3.360052 2.094986 1.086864 2.212839 3.530348 10 H 3.727315 3.251655 2.181337 1.116867 2.265724 11 H 3.219944 3.737755 3.365786 2.242521 1.118751 12 H 2.106328 3.367824 3.803014 3.535787 2.194936 13 H 3.825898 3.376679 2.171640 1.121049 2.172763 14 H 3.369573 3.798943 3.271443 2.187769 1.120964 15 C 2.437009 2.631122 2.649647 2.896213 2.622786 16 C 3.124704 2.610010 2.201290 2.765068 3.232841 17 C 3.126073 2.856472 3.457362 4.522044 4.653526 18 H 3.088635 3.546004 3.436627 3.230289 2.572624 19 H 4.114925 3.573839 2.858852 3.068961 3.670028 20 H 4.087816 3.941009 4.483125 5.454829 5.502646 21 H 2.415211 1.804495 2.662147 3.965802 4.270004 22 O 3.553637 2.829612 2.826130 3.859091 4.409296 23 O 2.402187 2.789027 3.382173 4.019001 3.665443 6 7 8 9 10 6 C 0.000000 7 H 2.139460 0.000000 8 H 3.410330 2.419988 0.000000 9 H 3.796369 4.253700 2.617773 0.000000 10 H 3.368057 4.790791 4.340180 2.570973 0.000000 11 H 2.147803 4.092745 4.938443 4.297978 2.452439 12 H 1.091326 2.437201 4.265899 4.884781 4.281046 13 H 3.300762 4.900141 4.424423 2.533945 1.757976 14 H 2.178653 4.270001 4.949674 4.150836 2.953220 15 C 2.200000 3.090610 3.335202 3.410326 4.007165 16 C 3.193144 3.880147 3.147277 2.534340 3.793810 17 C 3.823346 3.223231 2.577754 3.789013 5.506515 18 H 2.381173 3.705173 4.352806 4.242882 4.314149 19 H 3.973069 4.920908 4.137071 2.967673 4.013273 20 H 4.666151 4.060388 3.612420 4.762230 6.478736 21 H 3.431836 2.589317 1.292605 2.984195 4.805372 22 O 4.056304 4.040665 2.794308 2.855322 4.791519 23 O 2.686887 2.546594 3.044490 4.087899 5.079872 11 12 13 14 15 11 H 0.000000 12 H 2.499246 0.000000 13 H 2.913762 4.185019 0.000000 14 H 1.773164 2.545836 2.238235 0.000000 15 C 3.705158 2.805901 2.979942 2.580799 0.000000 16 C 4.340691 4.029149 2.593698 3.269276 1.403419 17 C 5.684154 4.412054 4.714208 4.878641 2.349996 18 H 3.557557 2.664450 3.157473 2.114275 1.073288 19 H 4.744642 4.763265 2.484325 3.455440 2.153579 20 H 6.551832 5.108037 5.517247 5.568796 2.989400 21 H 5.204231 4.193215 4.401194 4.777334 2.612235 22 O 5.493382 4.864164 3.808336 4.572619 2.319401 23 O 4.648691 3.060136 4.276465 3.779210 1.388632 16 17 18 19 20 16 C 0.000000 17 C 2.270778 0.000000 18 H 2.216050 3.270990 0.000000 19 H 1.076159 3.139650 2.581424 0.000000 20 H 2.957714 1.088486 3.704936 3.604015 0.000000 21 H 2.429185 1.287166 3.661223 3.438902 2.329272 22 O 1.365580 1.471589 3.260608 2.000851 2.090721 23 O 2.252062 1.525789 2.073615 3.148747 2.055673 21 22 23 21 H 0.000000 22 O 1.804004 0.000000 23 O 2.069857 2.373699 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526990 1.221508 1.028194 2 6 0 0.181697 -0.068990 1.490109 3 6 0 0.723906 -1.152060 0.858517 4 6 0 1.919197 -1.169683 -0.087828 5 6 0 2.224361 0.253067 -0.656941 6 6 0 1.325553 1.325458 -0.068771 7 1 0 0.027001 2.098602 1.445593 8 1 0 -0.785160 -0.039636 2.235954 9 1 0 0.390023 -2.131857 1.189868 10 1 0 2.791779 -1.670732 0.396880 11 1 0 3.287346 0.560509 -0.492185 12 1 0 1.514233 2.321731 -0.472298 13 1 0 1.690421 -1.830568 -0.963981 14 1 0 2.109075 0.214590 -1.771296 15 6 0 -0.367399 0.322917 -1.053059 16 6 0 -0.756404 -0.993949 -0.763015 17 6 0 -2.346819 0.299762 0.213370 18 1 0 0.055460 0.674383 -1.974801 19 1 0 -0.726486 -1.745678 -1.532512 20 1 0 -3.262424 0.517193 -0.333615 21 1 0 -1.597962 0.093195 1.239693 22 8 0 -1.938901 -1.082165 -0.085720 23 8 0 -1.321075 1.170926 -0.505625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109644 1.1486871 1.0267391 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.7621787158 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994004 0.097739 -0.003483 0.048907 Ang= 12.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.973991478492E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-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 -0.014715359 -0.000877100 0.015561050 2 6 0.015478790 -0.030838835 0.021466357 3 6 0.017429585 0.001938959 0.006472475 4 6 -0.007308709 -0.009337010 -0.003176873 5 6 0.007244304 -0.002004258 0.008801144 6 6 -0.012574172 0.014374957 0.011331524 7 1 -0.000240227 0.001570457 0.001843676 8 1 -0.008403893 0.047019951 0.013621452 9 1 0.004892914 0.004740473 -0.000215431 10 1 -0.007209538 -0.006626449 -0.003441027 11 1 0.007084157 -0.002605274 -0.002392722 12 1 -0.000380707 0.002244715 -0.003374682 13 1 0.000924538 -0.003882695 0.005237600 14 1 -0.000624272 -0.003869327 0.005950923 15 6 0.015749421 -0.003658290 -0.058071797 16 6 -0.028023414 0.033354865 -0.022062866 17 6 -0.015235699 0.039461841 0.045458636 18 1 -0.005842735 0.000333765 0.007668834 19 1 0.011466897 0.009158343 0.016319906 20 1 0.006248024 -0.015660346 0.012538057 21 1 -0.009754907 -0.049116993 -0.045041028 22 8 0.012895617 -0.007515010 -0.019888150 23 8 0.010899385 -0.018206739 -0.014607060 ------------------------------------------------------------------- Cartesian Forces: Max 0.058071797 RMS 0.018156915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097210703 RMS 0.017951674 Search for a local minimum. Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.67D-02 DEPred=-8.24D-02 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.78D+00 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00376 0.00533 0.01410 0.01835 Eigenvalues --- 0.02125 0.02171 0.02186 0.02195 0.02203 Eigenvalues --- 0.02390 0.02413 0.03181 0.04229 0.04832 Eigenvalues --- 0.04932 0.06602 0.06660 0.06902 0.09863 Eigenvalues --- 0.10173 0.10360 0.11908 0.12455 0.12769 Eigenvalues --- 0.13189 0.15093 0.15713 0.15771 0.15828 Eigenvalues --- 0.19958 0.20953 0.21128 0.21428 0.22395 Eigenvalues --- 0.24370 0.28133 0.28621 0.29554 0.30152 Eigenvalues --- 0.30918 0.31401 0.31667 0.32660 0.33722 Eigenvalues --- 0.33725 0.33730 0.37029 0.37219 0.37224 Eigenvalues --- 0.37230 0.37230 0.39756 0.40698 0.42667 Eigenvalues --- 0.45322 0.46069 0.46409 0.73481 1.36878 Eigenvalues --- 2.769371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.56683594D-02 EMin= 1.53324195D-04 Quartic linear search produced a step of -0.20760. Iteration 1 RMS(Cart)= 0.10243976 RMS(Int)= 0.01051713 Iteration 2 RMS(Cart)= 0.06509983 RMS(Int)= 0.00329966 Iteration 3 RMS(Cart)= 0.00628530 RMS(Int)= 0.00135658 Iteration 4 RMS(Cart)= 0.00011509 RMS(Int)= 0.00135622 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00135622 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135622 Iteration 1 RMS(Cart)= 0.00043304 RMS(Int)= 0.00004798 Iteration 2 RMS(Cart)= 0.00002754 RMS(Int)= 0.00004942 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00004962 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67112 0.01319 -0.00168 0.01904 0.01728 2.68840 R2 2.57159 0.00670 -0.00157 0.01056 0.00887 2.58045 R3 2.06448 -0.00139 0.00089 -0.00399 -0.00310 2.06138 R4 2.58136 0.00043 0.01482 -0.04463 -0.02966 2.55169 R5 2.30822 -0.04151 0.00885 -0.11705 -0.10808 2.20014 R6 2.88120 -0.01614 -0.00153 -0.04147 -0.04281 2.83839 R7 2.05387 0.00498 0.00222 0.00661 0.00883 2.06270 R8 4.15984 0.03544 0.00001 0.00000 0.00000 4.15984 R9 2.95259 -0.01641 -0.00193 -0.04790 -0.04973 2.90286 R10 2.11057 -0.00780 0.00039 -0.02220 -0.02181 2.08876 R11 2.11848 -0.00574 -0.00026 -0.01755 -0.01781 2.10067 R12 2.86829 -0.00971 -0.00096 -0.03551 -0.03657 2.83172 R13 2.11413 -0.00649 -0.00022 -0.01908 -0.01930 2.09483 R14 2.11831 -0.00673 -0.00041 -0.02143 -0.02184 2.09648 R15 2.06231 0.00074 0.00006 0.00360 0.00366 2.06597 R16 4.15740 0.02991 0.00000 0.00000 0.00000 4.15740 R17 2.44267 0.01816 -0.02612 0.04815 0.01978 2.46245 R18 2.65208 0.00257 0.00777 -0.00495 0.00394 2.65602 R19 2.02822 0.00154 0.00389 -0.00138 0.00251 2.03073 R20 2.62413 -0.00089 0.01033 0.02154 0.03288 2.65702 R21 2.03365 0.00370 0.00183 0.01111 0.01294 2.04659 R22 2.58057 0.04334 0.01834 0.05178 0.06996 2.65053 R23 2.05694 -0.00728 0.00106 -0.01795 -0.01688 2.04006 R24 2.43239 -0.02462 0.00001 -0.08969 -0.09195 2.34044 R25 2.78090 0.01904 0.00636 0.03905 0.04436 2.82526 R26 2.88332 -0.01730 0.00650 -0.05443 -0.04844 2.83488 A1 2.06749 -0.00785 0.00317 -0.00490 -0.00192 2.06557 A2 2.09017 0.00469 0.00015 -0.00050 -0.00015 2.09001 A3 2.11207 0.00297 -0.00205 0.00079 -0.00120 2.11087 A4 2.06670 0.00558 0.00376 0.00514 0.00829 2.07499 A5 1.95085 0.03959 0.01351 0.03034 0.04377 1.99462 A6 2.23392 -0.04611 -0.01444 -0.04555 -0.05944 2.17448 A7 2.22350 -0.00947 -0.00510 -0.03686 -0.04238 2.18112 A8 2.03966 0.00902 0.00120 0.03279 0.03345 2.07311 A9 2.00385 -0.00051 0.00653 -0.01048 -0.00419 1.99966 A10 1.94838 0.00933 0.00383 0.02529 0.02919 1.97757 A11 1.92657 -0.00248 -0.00232 -0.00427 -0.00646 1.92010 A12 1.90914 -0.00376 -0.00131 -0.01053 -0.01189 1.89725 A13 1.99764 -0.00598 -0.00584 -0.01552 -0.02118 1.97645 A14 1.86711 -0.00026 0.00217 -0.00248 -0.00045 1.86666 A15 1.80714 0.00255 0.00368 0.00554 0.00915 1.81629 A16 1.96769 0.00477 0.00514 0.00471 0.00959 1.97728 A17 1.96294 -0.00203 -0.00395 -0.00447 -0.00815 1.95479 A18 1.88678 -0.00218 0.00000 -0.00685 -0.00701 1.87977 A19 1.88748 -0.00034 -0.00103 0.00628 0.00531 1.89280 A20 1.92684 -0.00175 -0.00284 -0.00356 -0.00627 1.92058 A21 1.82715 0.00120 0.00242 0.00363 0.00600 1.83315 A22 2.22169 -0.00432 -0.00074 -0.03958 -0.04081 2.18088 A23 2.05924 0.00367 -0.00293 0.02796 0.02483 2.08408 A24 1.98158 0.00009 0.00675 -0.00293 0.00393 1.98551 A25 1.60038 0.01382 -0.02117 0.04409 0.01483 1.61521 A26 2.20678 0.00544 -0.02165 0.06895 0.04317 2.24994 A27 1.87673 0.00597 -0.00566 0.04749 0.03968 1.91641 A28 1.99233 0.00088 -0.00293 0.02117 0.01310 2.00543 A29 2.09436 0.01049 -0.01877 0.10619 0.08702 2.18137 A30 1.98574 -0.01651 0.00148 -0.06661 -0.06521 1.92053 A31 1.91091 0.00517 -0.00313 0.06109 0.05680 1.96771 A32 1.89507 0.00732 -0.02244 0.04812 0.02761 1.92268 A33 1.78712 -0.00839 -0.01393 0.05885 0.04570 1.83282 A34 1.42031 -0.00581 0.01168 0.05501 0.06311 1.48343 A35 1.64712 0.04202 0.00490 0.04425 0.04907 1.69619 A36 1.82766 -0.00382 -0.00164 -0.00251 -0.00696 1.82070 A37 3.06251 0.05871 0.01641 0.00327 0.02017 3.08268 A38 1.85477 -0.00136 -0.00028 0.01628 0.01376 1.86853 A39 1.87423 0.01428 0.00707 -0.00953 -0.00236 1.87187 A40 3.31538 0.00151 -0.01077 0.10313 0.09072 3.40611 A41 3.50979 0.03463 -0.01541 0.14465 0.12740 3.63719 D1 0.06109 -0.00272 -0.00167 -0.00148 -0.00412 0.05697 D2 -2.83402 0.00786 -0.01236 0.04372 0.03241 -2.80162 D3 3.02891 -0.00369 0.00759 -0.03086 -0.02400 3.00490 D4 0.13379 0.00690 -0.00310 0.01434 0.01252 0.14632 D5 -0.32644 -0.00211 0.02757 -0.09483 -0.06668 -0.39312 D6 3.04745 0.00086 0.00469 -0.01475 -0.00941 3.03804 D7 2.99120 -0.00129 0.01801 -0.06492 -0.04665 2.94454 D8 0.08191 0.00168 -0.00486 0.01515 0.01061 0.09252 D9 0.27349 0.00427 -0.02838 0.09784 0.06944 0.34293 D10 -3.07162 -0.00153 -0.00561 0.00703 0.00066 -3.07096 D11 3.12345 0.00720 -0.01197 0.05823 0.04673 -3.11300 D12 -0.22165 0.00140 0.01081 -0.03257 -0.02205 -0.24370 D13 1.35026 0.01618 0.03203 0.00212 0.03642 1.38668 D14 -1.51554 0.01705 0.01732 0.04211 0.06217 -1.45337 D15 -0.32442 -0.00293 0.03058 -0.09612 -0.06564 -0.39006 D16 1.91831 -0.00554 0.02394 -0.10027 -0.07618 1.84213 D17 -2.38741 -0.00592 0.02636 -0.10181 -0.07526 -2.46268 D18 3.01714 0.00179 0.00845 -0.01129 -0.00342 3.01372 D19 -1.02332 -0.00081 0.00180 -0.01544 -0.01396 -1.03728 D20 0.95415 -0.00120 0.00422 -0.01698 -0.01304 0.94110 D21 0.06587 -0.00082 -0.00447 0.00227 -0.00226 0.06360 D22 2.20561 0.00081 -0.00500 0.01076 0.00580 2.21142 D23 -2.06905 -0.00018 -0.00425 0.00852 0.00439 -2.06466 D24 -2.13849 -0.00045 0.00028 -0.00068 -0.00048 -2.13898 D25 0.00125 0.00118 -0.00026 0.00781 0.00758 0.00884 D26 2.00978 0.00019 0.00050 0.00556 0.00617 2.01595 D27 2.15385 -0.00019 -0.00240 0.00245 -0.00007 2.15379 D28 -1.98959 0.00144 -0.00294 0.01094 0.00800 -1.98159 D29 0.01894 0.00045 -0.00218 0.00870 0.00659 0.02552 D30 0.24382 0.00566 -0.02246 0.09067 0.06855 0.31237 D31 -3.12138 0.00324 -0.00101 0.01737 0.01691 -3.10447 D32 -1.93766 0.00521 -0.02016 0.08850 0.06838 -1.86928 D33 0.98033 0.00279 0.00130 0.01520 0.01674 0.99707 D34 2.35605 0.00489 -0.02098 0.08258 0.06162 2.41767 D35 -1.00914 0.00247 0.00047 0.00928 0.00998 -0.99917 D36 -0.85210 -0.09721 -0.23655 -0.06323 -0.29851 -1.15060 D37 -0.09994 -0.00169 0.00146 0.00126 0.00207 -0.09786 D38 -2.41200 -0.00224 0.02348 -0.13779 -0.11607 -2.52806 D39 2.34432 0.01653 -0.03394 0.20765 0.17542 2.51974 D40 0.03226 0.01597 -0.01193 0.06860 0.05728 0.08954 D41 0.03435 -0.00644 0.00120 0.02045 0.01983 0.05419 D42 2.57407 0.01099 -0.03960 0.21812 0.17807 2.75214 D43 -0.08566 -0.01765 0.01754 -0.12722 -0.10891 -0.19456 D44 -2.48272 -0.02201 0.04574 -0.28108 -0.23469 -2.71741 D45 2.03960 -0.05536 0.16909 -0.01809 0.15171 2.19132 D46 0.22015 -0.04550 0.17056 -0.01171 0.15885 0.37899 D47 1.99798 0.00429 -0.03903 0.21592 0.17806 2.17604 D48 -1.51181 -0.03034 -0.02362 0.07128 0.05066 -1.46115 D49 0.09890 0.01256 -0.01541 0.13194 0.11816 0.21706 D50 -2.05932 -0.00747 0.03788 -0.16627 -0.12839 -2.18770 D51 1.35257 0.00052 0.02182 -0.02411 -0.00534 1.34723 D52 -0.08244 -0.00401 0.00861 -0.09220 -0.08250 -0.16493 Item Value Threshold Converged? Maximum Force 0.097161 0.000450 NO RMS Force 0.017578 0.000300 NO Maximum Displacement 0.556660 0.001800 NO RMS Displacement 0.160896 0.001200 NO Predicted change in Energy=-4.482818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676199 1.257322 2.280887 2 6 0 0.741322 1.267477 2.401048 3 6 0 1.396121 2.444071 2.300224 4 6 0 0.769532 3.796561 2.485131 5 6 0 -0.751085 3.796805 2.267389 6 6 0 -1.311569 2.432997 2.000307 7 1 0 -1.208424 0.306417 2.231446 8 1 0 1.239332 0.221720 2.283189 9 1 0 2.487358 2.442067 2.325673 10 1 0 1.070728 4.223017 3.459380 11 1 0 -1.293788 4.236740 3.128078 12 1 0 -2.387739 2.428971 1.807772 13 1 0 1.204018 4.495860 1.738193 14 1 0 -0.969595 4.471420 1.414198 15 6 0 -0.348550 2.191818 0.037038 16 6 0 0.992333 2.599835 0.141898 17 6 0 1.002357 0.301343 -0.244960 18 1 0 -1.202438 2.756714 -0.289401 19 1 0 1.377205 3.557942 -0.184926 20 1 0 1.122568 -0.181922 -1.202790 21 1 0 1.155058 0.263645 0.983522 22 8 0 1.845540 1.534261 -0.180411 23 8 0 -0.407034 0.815225 -0.243144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422641 0.000000 3 C 2.388150 1.350297 0.000000 4 C 2.929094 2.530639 1.502009 0.000000 5 C 2.540623 2.939837 2.538003 1.536127 0.000000 6 C 1.365515 2.394451 2.724273 2.534826 1.498482 7 H 1.090838 2.180346 3.370156 4.019673 3.520406 8 H 2.177553 1.164264 2.227940 3.611229 4.091850 9 H 3.378420 2.105703 1.091536 2.193401 3.510872 10 H 3.638125 3.156548 2.148062 1.105326 2.218446 11 H 3.158494 3.672434 3.336857 2.205545 1.108538 12 H 2.127432 3.389995 3.815800 3.506776 2.181938 13 H 3.783896 3.328051 2.136029 1.111627 2.142698 14 H 3.341804 3.763823 3.239105 2.151022 1.109408 15 C 2.452651 2.762385 2.868714 3.133444 2.777136 16 C 3.026816 2.634757 2.201290 2.640556 2.998325 17 C 3.179835 2.828941 3.350268 4.441188 4.648086 18 H 3.021834 3.637931 3.681904 3.559210 2.796906 19 H 3.948361 3.512525 2.723423 2.748710 3.255843 20 H 4.176481 3.903044 4.386546 5.436334 5.602052 21 H 2.454394 1.785563 2.558530 3.858103 4.214844 22 O 3.534664 2.820355 2.680165 3.657992 4.225315 23 O 2.576555 2.918048 3.517561 4.209057 3.912923 6 7 8 9 10 6 C 0.000000 7 H 2.141590 0.000000 8 H 3.387752 2.449767 0.000000 9 H 3.812846 4.269506 2.547413 0.000000 10 H 3.317892 4.694903 4.173995 2.542424 0.000000 11 H 2.127363 4.032205 4.821921 4.261663 2.387652 12 H 1.093264 2.464857 4.272426 4.902546 4.231714 13 H 3.263785 4.859486 4.308891 2.492019 1.747768 14 H 2.148403 4.251139 4.867695 4.110911 2.899550 15 C 2.200000 3.018202 3.383467 3.652786 4.225227 16 C 2.964706 3.803854 3.209605 2.651200 3.694124 17 C 3.865155 3.319663 2.540479 3.660065 5.395029 18 H 2.315051 3.515488 4.359662 4.533454 4.622844 19 H 3.642835 4.805906 4.152225 2.963228 3.717152 20 H 4.798193 4.179231 3.511212 4.604131 6.414204 21 H 3.438632 2.673048 1.303070 2.884773 4.670505 22 O 3.940887 4.080606 2.856497 2.741623 4.591059 23 O 2.910059 2.650416 3.073293 4.197969 5.244570 11 12 13 14 15 11 H 0.000000 12 H 2.491579 0.000000 13 H 2.870184 4.144585 0.000000 14 H 1.759988 2.517464 2.197764 0.000000 15 C 3.824881 2.711094 3.257761 2.734749 0.000000 16 C 4.101594 3.772163 2.487545 2.995119 1.405503 17 C 5.668952 4.498139 4.644086 4.902137 2.340591 18 H 3.725317 2.431149 3.595386 2.428309 1.074614 19 H 4.309404 4.406837 2.146642 2.983138 2.212191 20 H 6.642272 5.310603 5.526089 5.734054 3.055487 21 H 5.136288 4.233135 4.299252 4.733392 2.621930 22 O 5.301403 4.761725 3.586594 4.369744 2.300802 23 O 4.884490 3.276221 4.479762 4.053520 1.406034 16 17 18 19 20 16 C 0.000000 17 C 2.330842 0.000000 18 H 2.242242 3.300294 0.000000 19 H 1.083009 3.278651 2.703228 0.000000 20 H 3.092462 1.079553 3.856879 3.884259 0.000000 21 H 2.488493 1.238510 3.659715 3.502429 2.231490 22 O 1.402602 1.495062 3.285793 2.077171 2.124437 23 O 2.300287 1.500154 2.098615 3.272521 2.062742 21 22 23 21 H 0.000000 22 O 1.856333 0.000000 23 O 2.061330 2.365383 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.531131 1.148640 1.105251 2 6 0 0.232090 -0.187304 1.492208 3 6 0 0.747738 -1.206135 0.771518 4 6 0 1.932927 -1.098940 -0.144925 5 6 0 2.198231 0.334138 -0.630297 6 6 0 1.274665 1.345883 -0.022971 7 1 0 0.022754 1.980556 1.594532 8 1 0 -0.670298 -0.283941 2.221501 9 1 0 0.463765 -2.228239 1.028639 10 1 0 2.816152 -1.571861 0.321985 11 1 0 3.242536 0.651569 -0.436594 12 1 0 1.432541 2.363231 -0.390809 13 1 0 1.741676 -1.717093 -1.048819 14 1 0 2.095741 0.340585 -1.734942 15 6 0 -0.534582 0.613472 -1.037958 16 6 0 -0.563869 -0.788738 -0.946372 17 6 0 -2.338720 0.019857 0.329913 18 1 0 -0.161526 1.230201 -1.834996 19 1 0 -0.275955 -1.468878 -1.738472 20 1 0 -3.363493 0.117314 0.004679 21 1 0 -1.537696 -0.163268 1.256591 22 8 0 -1.721441 -1.202160 -0.270797 23 8 0 -1.614041 1.160231 -0.321891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852482 1.1483503 1.0311153 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4128606735 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997967 -0.055609 -0.006301 -0.030484 Ang= -7.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.561208373369E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0015 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 -0.012399228 0.000563657 0.010300318 2 6 -0.002103766 -0.028704978 0.019713685 3 6 0.020013288 0.010310593 0.011834452 4 6 0.000956528 0.004155541 0.000411981 5 6 0.000269716 0.002448885 0.001168308 6 6 -0.013951699 -0.004638384 0.013579470 7 1 0.000550808 0.000920896 0.001666111 8 1 -0.004134519 0.025393833 0.015051818 9 1 0.002544184 0.002274137 -0.003891156 10 1 -0.003672650 -0.002076146 0.002850180 11 1 0.002298871 -0.000338763 0.002036145 12 1 0.000364725 -0.000015049 -0.002142078 13 1 0.003761514 0.002658531 0.002149781 14 1 -0.003195981 0.000949444 0.000128883 15 6 0.024777363 0.006295544 -0.032613674 16 6 -0.023624653 -0.006468535 -0.035981527 17 6 -0.013234097 0.051095931 0.038644245 18 1 -0.002257472 -0.004691497 0.003140036 19 1 0.004480714 -0.004102151 0.012229016 20 1 0.006660794 -0.008855207 0.009525312 21 1 0.001290574 -0.048719985 -0.044775416 22 8 0.001363298 -0.000235946 -0.019236853 23 8 0.009241688 0.001779650 -0.005789039 ------------------------------------------------------------------- Cartesian Forces: Max 0.051095931 RMS 0.015580130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031492846 RMS 0.006888388 Search for a local minimum. Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.13D-02 DEPred=-4.48D-02 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 4.0363D+00 2.1484D+00 Trust test= 9.21D-01 RLast= 7.16D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00380 0.00669 0.01164 0.01533 Eigenvalues --- 0.01945 0.02166 0.02185 0.02189 0.02227 Eigenvalues --- 0.02252 0.02483 0.03169 0.03912 0.04828 Eigenvalues --- 0.04902 0.06605 0.06675 0.06890 0.10008 Eigenvalues --- 0.10240 0.10460 0.12124 0.12786 0.12913 Eigenvalues --- 0.13899 0.15124 0.15480 0.15701 0.15753 Eigenvalues --- 0.20222 0.20852 0.21078 0.21507 0.23092 Eigenvalues --- 0.24582 0.26849 0.28403 0.28691 0.29879 Eigenvalues --- 0.30405 0.31060 0.31698 0.31798 0.33718 Eigenvalues --- 0.33723 0.33730 0.37166 0.37211 0.37227 Eigenvalues --- 0.37229 0.37250 0.39342 0.40932 0.42303 Eigenvalues --- 0.45661 0.46128 0.46445 0.73240 1.35960 Eigenvalues --- 3.036301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.26381124D-02 EMin= 7.97352818D-05 Quartic linear search produced a step of 0.42216. Iteration 1 RMS(Cart)= 0.07849877 RMS(Int)= 0.01469859 Iteration 2 RMS(Cart)= 0.01120644 RMS(Int)= 0.00199174 Iteration 3 RMS(Cart)= 0.00026302 RMS(Int)= 0.00191309 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00191309 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00191309 Iteration 1 RMS(Cart)= 0.00014846 RMS(Int)= 0.00001607 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00001653 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68840 0.00765 0.00729 0.02854 0.03566 2.72406 R2 2.58045 -0.00153 0.00374 0.00343 0.00727 2.58772 R3 2.06138 -0.00115 -0.00131 -0.00315 -0.00446 2.05693 R4 2.55169 0.02229 -0.01252 0.08037 0.06776 2.61946 R5 2.20014 -0.01304 -0.04563 0.00348 -0.04238 2.15776 R6 2.83839 0.00387 -0.01807 0.02454 0.00665 2.84504 R7 2.06270 0.00245 0.00373 0.00775 0.01147 2.07418 R8 4.15984 0.02623 0.00000 0.00000 0.00000 4.15984 R9 2.90286 0.00475 -0.02099 0.02205 0.00098 2.90384 R10 2.08876 0.00071 -0.00921 0.00593 -0.00327 2.08549 R11 2.10067 0.00170 -0.00752 0.00884 0.00133 2.10200 R12 2.83172 0.00752 -0.01544 0.02780 0.01216 2.84388 R13 2.09483 0.00032 -0.00815 0.00407 -0.00408 2.09075 R14 2.09648 0.00111 -0.00922 0.00804 -0.00118 2.09530 R15 2.06597 0.00002 0.00155 -0.00074 0.00081 2.06678 R16 4.15740 0.03149 0.00000 0.00000 0.00000 4.15740 R17 2.46245 0.02060 0.00835 0.07206 0.08045 2.54290 R18 2.65602 -0.01221 0.00166 -0.04640 -0.04371 2.61231 R19 2.03073 -0.00163 0.00106 -0.00607 -0.00502 2.02571 R20 2.65702 -0.00383 0.01388 -0.03402 -0.01913 2.63789 R21 2.04659 -0.00573 0.00546 -0.02138 -0.01591 2.03068 R22 2.65053 0.00028 0.02953 -0.02123 0.00815 2.65868 R23 2.04006 -0.00375 -0.00713 -0.00912 -0.01624 2.02382 R24 2.34044 -0.02225 -0.03882 -0.06258 -0.10133 2.23911 R25 2.82526 -0.00593 0.01873 -0.04652 -0.02900 2.79626 R26 2.83488 -0.00785 -0.02045 -0.02686 -0.04756 2.78732 A1 2.06557 -0.00051 -0.00081 -0.01013 -0.01273 2.05284 A2 2.09001 -0.00016 -0.00006 0.00004 0.00038 2.09039 A3 2.11087 0.00023 -0.00051 0.00217 0.00164 2.11251 A4 2.07499 0.00214 0.00350 -0.00546 -0.00455 2.07043 A5 1.99462 -0.00134 0.01848 -0.00362 0.01370 2.00832 A6 2.17448 -0.00212 -0.02509 -0.01236 -0.03791 2.13657 A7 2.18112 -0.00684 -0.01789 -0.01907 -0.03889 2.14222 A8 2.07311 0.00478 0.01412 0.01365 0.02726 2.10037 A9 1.99966 0.00170 -0.00177 -0.00104 -0.00290 1.99676 A10 1.97757 -0.00048 0.01232 -0.01557 -0.00487 1.97270 A11 1.92010 0.00117 -0.00273 0.00448 0.00249 1.92259 A12 1.89725 -0.00062 -0.00502 0.01047 0.00564 1.90288 A13 1.97645 -0.00113 -0.00894 -0.00357 -0.01204 1.96441 A14 1.86666 0.00118 -0.00019 0.01073 0.01099 1.87765 A15 1.81629 -0.00008 0.00386 -0.00453 -0.00087 1.81542 A16 1.97728 0.00504 0.00405 0.01193 0.01396 1.99124 A17 1.95479 -0.00189 -0.00344 -0.01169 -0.01410 1.94070 A18 1.87977 -0.00100 -0.00296 0.00718 0.00425 1.88402 A19 1.89280 -0.00209 0.00224 -0.00860 -0.00586 1.88693 A20 1.92058 -0.00101 -0.00264 0.00356 0.00164 1.92222 A21 1.83315 0.00063 0.00253 -0.00315 -0.00087 1.83228 A22 2.18088 -0.00198 -0.01723 -0.00817 -0.02808 2.15280 A23 2.08408 0.00023 0.01048 -0.00605 0.00348 2.08756 A24 1.98551 0.00093 0.00166 0.00031 0.00173 1.98724 A25 1.61521 -0.00619 0.00626 -0.04116 -0.03605 1.57917 A26 2.24994 0.00603 0.01822 0.05013 0.06388 2.31382 A27 1.91641 -0.00332 0.01675 -0.02981 -0.01646 1.89995 A28 2.00543 -0.00101 0.00553 0.00255 0.00225 2.00768 A29 2.18137 0.00518 0.03673 0.05056 0.08351 2.26488 A30 1.92053 0.00408 -0.02753 0.04566 0.01319 1.93371 A31 1.96771 -0.00508 0.02398 -0.02091 -0.00436 1.96335 A32 1.92268 -0.00297 0.01166 0.01171 0.02224 1.94492 A33 1.83282 0.00206 0.01929 0.04964 0.06938 1.90219 A34 1.48343 0.01295 0.02664 0.10548 0.13254 1.61597 A35 1.69619 0.01072 0.02072 0.07322 0.09219 1.78838 A36 1.82070 -0.00024 -0.00294 0.02110 0.00916 1.82987 A37 3.08268 0.00409 0.00852 -0.00316 0.00331 3.08600 A38 1.86853 -0.00453 0.00581 -0.05743 -0.05342 1.81511 A39 1.87187 0.00237 -0.00100 -0.00710 -0.00816 1.86371 A40 3.40611 0.00999 0.03830 0.11719 0.15478 3.56089 A41 3.63719 0.01527 0.05378 0.17301 0.22655 3.86374 D1 0.05697 0.00120 -0.00174 0.02138 0.01935 0.07632 D2 -2.80162 0.00623 0.01368 0.09900 0.11393 -2.68768 D3 3.00490 -0.00128 -0.01013 -0.02369 -0.03388 2.97102 D4 0.14632 0.00375 0.00529 0.05393 0.06070 0.20702 D5 -0.39312 -0.00443 -0.02815 -0.08758 -0.11477 -0.50789 D6 3.03804 -0.00105 -0.00397 -0.02742 -0.03041 3.00763 D7 2.94454 -0.00188 -0.01970 -0.04167 -0.06066 2.88388 D8 0.09252 0.00151 0.00448 0.01848 0.02371 0.11622 D9 0.34293 0.00298 0.02932 0.06302 0.09173 0.43466 D10 -3.07096 0.00172 0.00028 0.03376 0.03259 -3.03837 D11 -3.11300 -0.00236 0.01973 -0.02152 -0.00065 -3.11365 D12 -0.24370 -0.00362 -0.00931 -0.05078 -0.05980 -0.30350 D13 1.38668 0.00238 0.01538 0.00808 0.02225 1.40893 D14 -1.45337 0.00694 0.02625 0.08938 0.11413 -1.33924 D15 -0.39006 -0.00309 -0.02771 -0.07596 -0.10328 -0.49334 D16 1.84213 -0.00403 -0.03216 -0.08948 -0.12124 1.72089 D17 -2.46268 -0.00385 -0.03177 -0.08682 -0.11787 -2.58055 D18 3.01372 -0.00237 -0.00144 -0.04998 -0.05197 2.96175 D19 -1.03728 -0.00331 -0.00589 -0.06350 -0.06993 -1.10721 D20 0.94110 -0.00313 -0.00551 -0.06084 -0.06656 0.87454 D21 0.06360 0.00174 -0.00096 0.01614 0.01555 0.07916 D22 2.21142 0.00134 0.00245 0.00473 0.00734 2.21875 D23 -2.06466 0.00048 0.00185 -0.00112 0.00120 -2.06346 D24 -2.13898 0.00149 -0.00020 0.02619 0.02623 -2.11274 D25 0.00884 0.00109 0.00320 0.01478 0.01802 0.02686 D26 2.01595 0.00023 0.00260 0.00893 0.01188 2.02783 D27 2.15379 0.00147 -0.00003 0.02704 0.02704 2.18082 D28 -1.98159 0.00107 0.00338 0.01563 0.01882 -1.96277 D29 0.02552 0.00021 0.00278 0.00978 0.01268 0.03821 D30 0.31237 0.00416 0.02894 0.06867 0.09814 0.41050 D31 -3.10447 0.00087 0.00714 0.01065 0.01873 -3.08574 D32 -1.86928 0.00463 0.02887 0.08193 0.11109 -1.75819 D33 0.99707 0.00134 0.00707 0.02391 0.03168 1.02875 D34 2.41767 0.00557 0.02601 0.08853 0.11448 2.53215 D35 -0.99917 0.00228 0.00421 0.03051 0.03508 -0.96409 D36 -1.15060 0.00356 -0.12602 0.06782 -0.05930 -1.20990 D37 -0.09786 0.00298 0.00088 0.09116 0.09270 -0.00516 D38 -2.52806 -0.00090 -0.04900 -0.00802 -0.06086 -2.58892 D39 2.51974 0.00580 0.07405 0.13693 0.21639 2.73612 D40 0.08954 0.00192 0.02418 0.03775 0.06283 0.15236 D41 0.05419 0.00273 0.00837 0.03797 0.04618 0.10037 D42 2.75214 0.00758 0.07517 0.09428 0.16754 2.91968 D43 -0.19456 -0.00548 -0.04598 -0.09386 -0.13927 -0.33383 D44 -2.71741 -0.01278 -0.09907 -0.20721 -0.30200 -3.01941 D45 2.19132 0.00082 0.06405 0.01950 0.08761 2.27892 D46 0.37899 0.00030 0.06706 -0.00889 0.05301 0.43200 D47 2.17604 0.00717 0.07517 0.18145 0.25558 2.43162 D48 -1.46115 -0.00811 0.02139 0.00844 0.02903 -1.43212 D49 0.21706 0.00619 0.04988 0.10894 0.15938 0.37644 D50 -2.18770 -0.00350 -0.05420 -0.13744 -0.19377 -2.38148 D51 1.34723 0.01002 -0.00225 0.03509 0.03278 1.38001 D52 -0.16493 -0.00606 -0.03483 -0.09493 -0.13249 -0.29742 Item Value Threshold Converged? Maximum Force 0.023258 0.000450 NO RMS Force 0.005801 0.000300 NO Maximum Displacement 0.379709 0.001800 NO RMS Displacement 0.082228 0.001200 NO Predicted change in Energy=-2.554982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702939 1.225013 2.350111 2 6 0 0.734859 1.221529 2.453439 3 6 0 1.418886 2.408154 2.240232 4 6 0 0.787829 3.759734 2.444225 5 6 0 -0.732869 3.752585 2.223526 6 6 0 -1.308200 2.388126 1.955163 7 1 0 -1.247409 0.282508 2.354731 8 1 0 1.226815 0.199428 2.322751 9 1 0 2.516171 2.418965 2.215916 10 1 0 1.070490 4.166451 3.430431 11 1 0 -1.265044 4.185650 3.091464 12 1 0 -2.381298 2.394180 1.744005 13 1 0 1.229128 4.479086 1.719614 14 1 0 -0.958765 4.434862 1.379210 15 6 0 -0.361064 2.271421 -0.027087 16 6 0 0.958917 2.661069 0.102443 17 6 0 0.981440 0.404494 -0.186514 18 1 0 -1.254978 2.808975 -0.274170 19 1 0 1.405166 3.630314 -0.024703 20 1 0 1.175600 -0.262191 -1.001857 21 1 0 1.131057 0.311775 0.985228 22 8 0 1.826473 1.616582 -0.266073 23 8 0 -0.403216 0.901593 -0.292348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441510 0.000000 3 C 2.431879 1.386156 0.000000 4 C 2.942118 2.538774 1.505528 0.000000 5 C 2.530917 2.934847 2.537287 1.536646 0.000000 6 C 1.369364 2.404853 2.742018 2.552220 1.504917 7 H 1.088479 2.195653 3.411834 4.030050 3.510471 8 H 2.185526 1.141837 2.218597 3.589324 4.058958 9 H 3.436015 2.159477 1.097607 2.199307 3.512102 10 H 3.600583 3.120853 2.151642 1.103593 2.209075 11 H 3.103375 3.632176 3.329800 2.194222 1.106378 12 H 2.133355 3.404238 3.832471 3.521137 2.189183 13 H 3.836587 3.375570 2.143784 1.112328 2.152014 14 H 3.363217 3.787854 3.240698 2.154215 1.108783 15 C 2.619717 2.907976 2.885767 3.105224 2.719806 16 C 3.142616 2.765801 2.201290 2.592351 2.924473 17 C 3.153546 2.774472 3.177280 4.268010 4.467310 18 H 3.114568 3.730855 3.692211 3.530818 2.720566 19 H 3.983632 3.520333 2.573673 2.548227 3.104944 20 H 4.120239 3.786125 4.207264 5.310530 5.492155 21 H 2.461798 1.772080 2.460221 3.759641 4.104482 22 O 3.660010 2.956929 2.659751 3.607991 4.160630 23 O 2.678997 2.989468 3.464642 4.132359 3.816602 6 7 8 9 10 6 C 0.000000 7 H 2.144056 0.000000 8 H 3.369247 2.475825 0.000000 9 H 3.833374 4.329925 2.569085 0.000000 10 H 3.316176 4.649172 4.121731 2.572692 0.000000 11 H 2.127002 3.972103 4.763429 4.264428 2.360083 12 H 1.093692 2.473428 4.262671 4.920214 4.230817 13 H 3.296306 4.914049 4.321950 2.479292 1.746368 14 H 2.154752 4.275161 4.858594 4.103546 2.897831 15 C 2.200000 3.227141 3.512300 3.651206 4.194629 16 C 2.940560 3.949460 3.325840 2.636365 3.654330 17 C 3.709990 3.382392 2.529559 3.490724 5.219438 18 H 2.269333 3.646123 4.439936 4.535879 4.579805 19 H 3.581237 4.889343 4.160929 2.778861 3.512463 20 H 4.683738 4.175446 3.356893 4.397702 6.266505 21 H 3.346936 2.744722 1.345645 2.805955 4.565218 22 O 3.918590 4.254071 3.011631 2.698105 4.553843 23 O 2.842548 2.846569 3.160503 4.137224 5.166255 11 12 13 14 15 11 H 0.000000 12 H 2.504203 0.000000 13 H 2.861638 4.169245 0.000000 14 H 1.757193 2.514172 2.214657 0.000000 15 C 3.769193 2.689457 3.233181 2.648660 0.000000 16 C 4.025494 3.731353 2.448151 2.907573 1.382373 17 C 5.485342 4.358183 4.505215 4.739172 2.305027 18 H 3.636321 2.348123 3.596558 2.337716 1.071960 19 H 4.141125 4.358172 1.947830 2.864688 2.228490 20 H 6.518843 5.219922 5.467081 5.682191 3.119407 21 H 5.018410 4.153166 4.232661 4.639226 2.662971 22 O 5.237428 4.727622 3.534643 4.290363 2.295920 23 O 4.793534 3.207391 4.417125 3.948004 1.395911 16 17 18 19 20 16 C 0.000000 17 C 2.275111 0.000000 18 H 2.250566 3.284932 0.000000 19 H 1.074589 3.257551 2.795210 0.000000 20 H 3.132391 1.070958 3.983628 4.019842 0.000000 21 H 2.515576 1.184888 3.676309 3.479626 2.068798 22 O 1.406915 1.479718 3.304120 2.071444 2.120094 23 O 2.259872 1.474985 2.089003 3.284479 2.085774 21 22 23 21 H 0.000000 22 O 1.936976 0.000000 23 O 2.081844 2.341669 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632884 1.245145 1.094009 2 6 0 0.292117 -0.067946 1.581472 3 6 0 0.677968 -1.172878 0.838725 4 6 0 1.848764 -1.149456 -0.107480 5 6 0 2.121304 0.245239 -0.692142 6 6 0 1.242861 1.329706 -0.129075 7 1 0 0.206787 2.126022 1.570751 8 1 0 -0.580341 -0.099428 2.317418 9 1 0 0.351147 -2.179099 1.131039 10 1 0 2.738559 -1.586311 0.377638 11 1 0 3.175896 0.543420 -0.540497 12 1 0 1.401726 2.310108 -0.587044 13 1 0 1.641437 -1.835676 -0.958004 14 1 0 1.995786 0.185051 -1.792152 15 6 0 -0.545910 0.538600 -1.136273 16 6 0 -0.589181 -0.827275 -0.927789 17 6 0 -2.209543 0.074612 0.390223 18 1 0 -0.134224 1.139470 -1.922763 19 1 0 -0.207410 -1.627700 -1.534677 20 1 0 -3.273837 0.179541 0.333486 21 1 0 -1.456955 -0.039894 1.298220 22 8 0 -1.756869 -1.189511 -0.231586 23 8 0 -1.578900 1.138261 -0.413842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9086007 1.1687061 1.0668442 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8718043817 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999380 0.032276 -0.009498 0.010411 Ang= 4.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.333261031325E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0009 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 0.003789682 0.007325251 0.000341375 2 6 0.002837292 0.013745129 0.005810850 3 6 -0.002012938 -0.016479809 0.025986288 4 6 0.001411163 0.001428187 0.000789578 5 6 -0.001344925 0.002260042 -0.000003079 6 6 -0.010145196 -0.004208948 0.025110589 7 1 0.001527581 0.000865874 0.002114236 8 1 -0.002922462 0.018561342 0.017772435 9 1 -0.003798257 -0.001230607 -0.003839153 10 1 -0.002652357 -0.002186638 0.003623502 11 1 0.001014890 -0.000051541 0.002823133 12 1 0.001476721 -0.000317787 -0.002606231 13 1 0.002904270 0.002597137 0.002617904 14 1 -0.002957785 0.001253504 0.000321799 15 6 0.012154576 0.005014212 -0.020221086 16 6 -0.003292333 0.004239394 -0.028940623 17 6 0.000317064 0.030046157 0.021702428 18 1 -0.001016572 -0.002880480 -0.000749022 19 1 0.002621995 -0.001698481 0.003816108 20 1 0.002677525 -0.004236721 0.000840693 21 1 0.000695953 -0.038300679 -0.037270215 22 8 -0.003767800 -0.004734340 -0.011398948 23 8 0.000481913 -0.011010197 -0.008642560 ------------------------------------------------------------------- Cartesian Forces: Max 0.038300679 RMS 0.011354903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.033431264 RMS 0.006066875 Search for a local minimum. Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.28D-02 DEPred=-2.55D-02 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-01 DXNew= 4.0363D+00 2.4726D+00 Trust test= 8.92D-01 RLast= 8.24D-01 DXMaxT set to 2.47D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00398 0.00669 0.00906 0.01229 Eigenvalues --- 0.01554 0.02110 0.02186 0.02214 0.02280 Eigenvalues --- 0.02301 0.02593 0.03586 0.04138 0.04840 Eigenvalues --- 0.05012 0.06603 0.06811 0.06898 0.10011 Eigenvalues --- 0.10323 0.10379 0.12310 0.12884 0.13227 Eigenvalues --- 0.14391 0.14984 0.15403 0.15512 0.15645 Eigenvalues --- 0.18928 0.20451 0.20918 0.21347 0.22564 Eigenvalues --- 0.25189 0.26598 0.28559 0.29211 0.29667 Eigenvalues --- 0.30312 0.31262 0.31667 0.31838 0.33717 Eigenvalues --- 0.33726 0.33821 0.36998 0.37226 0.37228 Eigenvalues --- 0.37233 0.37257 0.40081 0.41704 0.44524 Eigenvalues --- 0.45615 0.46376 0.49014 0.73488 1.36124 Eigenvalues --- 3.113271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01480951D-02 EMin= 7.22583024D-05 Quartic linear search produced a step of 0.31068. Iteration 1 RMS(Cart)= 0.08681284 RMS(Int)= 0.01163699 Iteration 2 RMS(Cart)= 0.01298440 RMS(Int)= 0.00217159 Iteration 3 RMS(Cart)= 0.00014887 RMS(Int)= 0.00192413 Iteration 4 RMS(Cart)= 0.00000297 RMS(Int)= 0.00192413 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192413 Iteration 1 RMS(Cart)= 0.00014251 RMS(Int)= 0.00001393 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00001431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72406 -0.00742 0.01108 -0.03126 -0.02032 2.70374 R2 2.58772 -0.00422 0.00226 -0.03662 -0.03425 2.55348 R3 2.05693 -0.00150 -0.00139 -0.00716 -0.00855 2.04838 R4 2.61946 -0.01344 0.02105 -0.07270 -0.05165 2.56780 R5 2.15776 0.00687 -0.01317 -0.04070 -0.05414 2.10362 R6 2.84504 0.00359 0.00207 0.00970 0.01150 2.85653 R7 2.07418 -0.00372 0.00356 -0.01200 -0.00844 2.06574 R8 4.15984 0.03343 0.00000 0.00000 0.00000 4.15984 R9 2.90384 0.00017 0.00030 0.01387 0.01403 2.91787 R10 2.08549 0.00175 -0.00102 0.00720 0.00618 2.09167 R11 2.10200 0.00113 0.00041 0.00650 0.00691 2.10891 R12 2.84388 0.00082 0.00378 0.00685 0.01075 2.85463 R13 2.09075 0.00171 -0.00127 0.00772 0.00645 2.09721 R14 2.09530 0.00113 -0.00037 0.00339 0.00302 2.09832 R15 2.06678 -0.00095 0.00025 -0.00228 -0.00203 2.06475 R16 4.15740 0.03269 0.00000 0.00000 0.00000 4.15740 R17 2.54290 0.01642 0.02500 0.14812 0.17262 2.71552 R18 2.61231 0.00433 -0.01358 -0.00595 -0.01758 2.59472 R19 2.02571 -0.00042 -0.00156 -0.00942 -0.01098 2.01473 R20 2.63789 0.00618 -0.00594 0.05654 0.05127 2.68916 R21 2.03068 -0.00089 -0.00494 -0.01101 -0.01596 2.01472 R22 2.65868 -0.00067 0.00253 -0.01024 -0.00657 2.65212 R23 2.02382 0.00248 -0.00505 0.00516 0.00012 2.02393 R24 2.23911 -0.01753 -0.03148 -0.04577 -0.07772 2.16140 R25 2.79626 -0.00659 -0.00901 -0.00537 -0.01644 2.77982 R26 2.78732 -0.00380 -0.01478 -0.01769 -0.03345 2.75387 A1 2.05284 0.00432 -0.00395 0.01890 0.01215 2.06499 A2 2.09039 -0.00402 0.00012 -0.02203 -0.02081 2.06958 A3 2.11251 -0.00022 0.00051 0.00421 0.00577 2.11828 A4 2.07043 -0.00175 -0.00141 0.00330 -0.00063 2.06980 A5 2.00832 -0.00080 0.00426 -0.07333 -0.06842 1.93990 A6 2.13657 0.00310 -0.01178 0.07980 0.06847 2.20504 A7 2.14222 0.00095 -0.01208 -0.02760 -0.04277 2.09946 A8 2.10037 -0.00223 0.00847 0.00281 0.01136 2.11173 A9 1.99676 0.00026 -0.00090 0.01118 0.01049 2.00724 A10 1.97270 -0.00054 -0.00151 -0.00271 -0.00674 1.96596 A11 1.92259 -0.00060 0.00077 -0.00439 -0.00310 1.91948 A12 1.90288 0.00109 0.00175 0.00246 0.00505 1.90793 A13 1.96441 -0.00021 -0.00374 -0.01025 -0.01352 1.95089 A14 1.87765 0.00049 0.00342 0.01063 0.01493 1.89259 A15 1.81542 -0.00010 -0.00027 0.00587 0.00536 1.82078 A16 1.99124 -0.00402 0.00434 -0.01785 -0.01571 1.97553 A17 1.94070 0.00024 -0.00438 -0.00518 -0.00943 1.93127 A18 1.88402 0.00230 0.00132 0.01521 0.01753 1.90154 A19 1.88693 0.00143 -0.00182 0.00080 -0.00037 1.88656 A20 1.92222 0.00100 0.00051 0.00695 0.00799 1.93020 A21 1.83228 -0.00069 -0.00027 0.00178 0.00127 1.83355 A22 2.15280 -0.00208 -0.00872 -0.03608 -0.04766 2.10514 A23 2.08756 0.00059 0.00108 0.01260 0.01337 2.10092 A24 1.98724 0.00065 0.00054 0.00923 0.00929 1.99654 A25 1.57917 0.01700 -0.01120 0.03995 0.02542 1.60459 A26 2.31382 0.00311 0.01985 0.01611 0.03680 2.35062 A27 1.89995 -0.00095 -0.00511 0.00568 -0.00335 1.89660 A28 2.00768 -0.00217 0.00070 -0.03782 -0.03646 1.97122 A29 2.26488 0.00377 0.02594 0.05310 0.07937 2.34425 A30 1.93371 -0.00078 0.00410 -0.03841 -0.03857 1.89514 A31 1.96335 -0.00204 -0.00135 -0.00618 -0.00961 1.95375 A32 1.94492 -0.00018 0.00691 -0.02601 -0.01667 1.92825 A33 1.90219 0.00071 0.02155 0.04541 0.06904 1.97124 A34 1.61597 -0.00292 0.04118 0.08914 0.12922 1.74519 A35 1.78838 -0.00656 0.02864 -0.05087 -0.02038 1.76799 A36 1.82987 0.00590 0.00285 -0.03109 -0.03669 1.79317 A37 3.08600 -0.00524 0.00103 -0.01530 -0.01682 3.06918 A38 1.81511 -0.00095 -0.01660 0.01708 -0.00943 1.80568 A39 1.86371 -0.00431 -0.00254 -0.02366 -0.03397 1.82974 A40 3.56089 -0.00310 0.04809 0.06313 0.11255 3.67344 A41 3.86374 -0.00281 0.07038 -0.00846 0.06059 3.92432 D1 0.07632 -0.00012 0.00601 0.00413 0.01025 0.08657 D2 -2.68768 -0.00231 0.03540 -0.03935 -0.00317 -2.69085 D3 2.97102 0.00024 -0.01053 0.00961 -0.00123 2.96979 D4 0.20702 -0.00194 0.01886 -0.03386 -0.01465 0.19237 D5 -0.50789 -0.00422 -0.03566 -0.07678 -0.11286 -0.62076 D6 3.00763 -0.00165 -0.00945 -0.03290 -0.04285 2.96478 D7 2.88388 -0.00403 -0.01884 -0.07847 -0.09713 2.78675 D8 0.11622 -0.00147 0.00736 -0.03459 -0.02713 0.08910 D9 0.43466 0.00477 0.02850 0.07862 0.10714 0.54180 D10 -3.03837 0.00104 0.01012 0.03083 0.04093 -2.99744 D11 -3.11365 0.00613 -0.00020 0.08924 0.08878 -3.02487 D12 -0.30350 0.00241 -0.01858 0.04144 0.02257 -0.28092 D13 1.40893 -0.00195 0.00691 0.07693 0.08147 1.49041 D14 -1.33924 -0.00302 0.03546 0.05172 0.08679 -1.25245 D15 -0.49334 -0.00462 -0.03209 -0.07995 -0.11136 -0.60470 D16 1.72089 -0.00580 -0.03767 -0.09930 -0.13685 1.58404 D17 -2.58055 -0.00564 -0.03662 -0.09330 -0.12934 -2.70989 D18 2.96175 -0.00065 -0.01615 -0.03381 -0.04983 2.91192 D19 -1.10721 -0.00184 -0.02173 -0.05316 -0.07532 -1.18253 D20 0.87454 -0.00167 -0.02068 -0.04716 -0.06781 0.80673 D21 0.07916 -0.00036 0.00483 0.00941 0.01397 0.09313 D22 2.21875 -0.00128 0.00228 -0.00688 -0.00503 2.21372 D23 -2.06346 -0.00066 0.00037 0.00123 0.00145 -2.06201 D24 -2.11274 0.00107 0.00815 0.02599 0.03429 -2.07845 D25 0.02686 0.00015 0.00560 0.00970 0.01529 0.04214 D26 2.02783 0.00077 0.00369 0.01781 0.02177 2.04960 D27 2.18082 0.00100 0.00840 0.01803 0.02627 2.20709 D28 -1.96277 0.00008 0.00585 0.00174 0.00727 -1.95550 D29 0.03821 0.00071 0.00394 0.00985 0.01375 0.05196 D30 0.41050 0.00229 0.03049 0.05830 0.08792 0.49842 D31 -3.08574 -0.00011 0.00582 0.01803 0.02354 -3.06219 D32 -1.75819 0.00370 0.03451 0.07692 0.11107 -1.64712 D33 1.02875 0.00130 0.00984 0.03664 0.04670 1.07545 D34 2.53215 0.00321 0.03557 0.07073 0.10556 2.63771 D35 -0.96409 0.00081 0.01090 0.03046 0.04118 -0.92291 D36 -1.20990 -0.00333 -0.01842 -0.03617 -0.05565 -1.26555 D37 -0.00516 0.00171 0.02880 0.07196 0.10240 0.09724 D38 -2.58892 0.00064 -0.01891 0.06180 0.04109 -2.54783 D39 2.73612 0.00095 0.06723 0.01286 0.08191 2.81804 D40 0.15236 -0.00013 0.01952 0.00270 0.02060 0.17296 D41 0.10037 0.00108 0.01435 0.10060 0.11492 0.21529 D42 2.91968 0.00177 0.05205 0.06479 0.11633 3.03600 D43 -0.33383 -0.00119 -0.04327 -0.10879 -0.14972 -0.48355 D44 -3.01941 -0.00399 -0.09382 -0.13971 -0.22946 3.03432 D45 2.27892 -0.00079 0.02722 -0.10282 -0.07828 2.20064 D46 0.43200 -0.00544 0.01647 -0.08684 -0.06888 0.36312 D47 2.43162 0.00767 0.07940 0.19080 0.27101 2.70263 D48 -1.43212 0.01048 0.00902 0.19926 0.21042 -1.22170 D49 0.37644 0.00348 0.04952 0.16818 0.21894 0.59538 D50 -2.38148 -0.00620 -0.06020 -0.13380 -0.19107 -2.57254 D51 1.38001 -0.00638 0.01018 -0.08619 -0.07574 1.30428 D52 -0.29742 -0.00284 -0.04116 -0.15851 -0.19767 -0.49509 Item Value Threshold Converged? Maximum Force 0.018870 0.000450 NO RMS Force 0.004285 0.000300 NO Maximum Displacement 0.405579 0.001800 NO RMS Displacement 0.094041 0.001200 NO Predicted change in Energy=-1.563686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707099 1.306169 2.354680 2 6 0 0.720959 1.287665 2.440564 3 6 0 1.402842 2.434287 2.182312 4 6 0 0.783135 3.776935 2.495729 5 6 0 -0.745175 3.791979 2.276206 6 6 0 -1.308544 2.435981 1.921503 7 1 0 -1.241523 0.364201 2.399941 8 1 0 1.115404 0.250744 2.348955 9 1 0 2.493223 2.435436 2.104663 10 1 0 1.053514 4.087680 3.523097 11 1 0 -1.267680 4.155150 3.185457 12 1 0 -2.375323 2.438281 1.685303 13 1 0 1.241316 4.556651 1.841867 14 1 0 -0.988890 4.534612 1.487505 15 6 0 -0.340679 2.195708 -0.039493 16 6 0 0.963410 2.619234 0.033272 17 6 0 1.027478 0.377938 -0.225489 18 1 0 -1.276452 2.676390 -0.212555 19 1 0 1.439000 3.573186 0.012010 20 1 0 1.307358 -0.387467 -0.920403 21 1 0 1.112446 0.324291 0.913852 22 8 0 1.791079 1.609065 -0.480696 23 8 0 -0.352749 0.816190 -0.388541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430759 0.000000 3 C 2.398794 1.358823 0.000000 4 C 2.888837 2.490658 1.511613 0.000000 5 C 2.487340 2.906571 2.542857 1.544068 0.000000 6 C 1.351241 2.388920 2.723902 2.550101 1.510607 7 H 1.083956 2.169279 3.365306 3.969278 3.465738 8 H 2.106057 1.113186 2.208676 3.544851 4.000924 9 H 3.402913 2.138020 1.093143 2.208383 3.515232 10 H 3.493102 3.020357 2.157184 1.106866 2.208497 11 H 3.020121 3.568196 3.331570 2.196500 1.109794 12 H 2.124315 3.388407 3.810717 3.524860 2.199784 13 H 3.824256 3.363849 2.155556 1.115985 2.172445 14 H 3.354735 3.791382 3.257991 2.175008 1.110383 15 C 2.580234 2.846454 2.834291 3.192270 2.841507 16 C 3.147010 2.761687 2.201290 2.726988 3.053742 17 C 3.244633 2.833619 3.188569 4.360953 4.588730 18 H 2.965192 3.599619 3.601753 3.576018 2.778620 19 H 3.902975 3.411314 2.451247 2.576923 3.153581 20 H 4.201501 3.800794 4.195027 5.411748 5.647917 21 H 2.520083 1.847215 2.478993 3.812026 4.163127 22 O 3.791042 3.127653 2.814841 3.817685 4.335690 23 O 2.809076 3.062511 3.508508 4.286638 4.013751 6 7 8 9 10 6 C 0.000000 7 H 2.127361 0.000000 8 H 3.291428 2.360207 0.000000 9 H 3.806177 4.280833 2.594406 0.000000 10 H 3.297353 4.515858 4.013043 2.610484 0.000000 11 H 2.134196 3.871565 4.650077 4.274333 2.346592 12 H 1.092617 2.469417 4.172641 4.886575 4.225509 13 H 3.317435 4.904342 4.337491 2.477072 1.755488 14 H 2.166746 4.276528 4.849915 4.112485 2.918013 15 C 2.200000 3.180688 3.407014 3.561724 4.267948 16 C 2.959860 3.943098 3.315906 2.581622 3.787259 17 C 3.781813 3.470076 2.579083 3.436759 5.273970 18 H 2.147797 3.488922 4.262167 4.431479 4.623373 19 H 3.533893 4.815081 4.074880 2.604814 3.569458 20 H 4.784478 4.252820 3.336594 4.304194 6.311582 21 H 3.366867 2.784102 1.436989 2.789536 4.579818 22 O 4.007744 4.363992 3.210684 2.803565 4.766329 23 O 2.978854 2.961392 3.157386 4.115529 5.289720 11 12 13 14 15 11 H 0.000000 12 H 2.534754 0.000000 13 H 2.874282 4.194292 0.000000 14 H 1.762032 2.521096 2.258290 0.000000 15 C 3.885750 2.678347 3.408266 2.867469 0.000000 16 C 4.156088 3.729488 2.664926 3.097570 1.373068 17 C 5.582977 4.413070 4.667047 4.927274 2.282703 18 H 3.705847 2.205919 3.754356 2.534934 1.066151 19 H 4.211361 4.317057 2.086781 2.999346 2.251079 20 H 6.642611 5.323222 5.663815 5.941182 3.188231 21 H 5.049819 4.150738 4.334823 4.740411 2.553946 22 O 5.411029 4.768444 3.792730 4.490086 2.254596 23 O 4.975864 3.320063 4.637544 4.213181 1.423043 16 17 18 19 20 16 C 0.000000 17 C 2.257093 0.000000 18 H 2.254036 3.254403 0.000000 19 H 1.066144 3.230382 2.868511 0.000000 20 H 3.173019 1.071020 4.069931 4.071056 0.000000 21 H 2.462600 1.143763 3.536665 3.387518 1.977139 22 O 1.403439 1.471017 3.258961 2.055357 2.100826 23 O 2.271821 1.457284 2.084357 3.312376 2.118401 21 22 23 21 H 0.000000 22 O 2.013939 0.000000 23 O 2.021135 2.287606 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741331 1.242455 1.015036 2 6 0 0.387580 -0.040599 1.540112 3 6 0 0.695356 -1.147505 0.814555 4 6 0 1.917223 -1.160422 -0.075303 5 6 0 2.198046 0.214516 -0.719375 6 6 0 1.274095 1.302687 -0.225282 7 1 0 0.357065 2.128223 1.507697 8 1 0 -0.420257 0.045718 2.301120 9 1 0 0.328006 -2.133944 1.109433 10 1 0 2.792191 -1.535887 0.489153 11 1 0 3.242562 0.533293 -0.521865 12 1 0 1.403460 2.265772 -0.724826 13 1 0 1.772491 -1.908977 -0.890251 14 1 0 2.130371 0.116159 -1.823321 15 6 0 -0.604798 0.526930 -1.066687 16 6 0 -0.665538 -0.832951 -0.886828 17 6 0 -2.232432 0.066420 0.466111 18 1 0 -0.176290 1.167261 -1.803596 19 1 0 -0.239434 -1.670609 -1.390244 20 1 0 -3.291937 0.139252 0.604782 21 1 0 -1.441947 0.014490 1.291114 22 8 0 -1.894512 -1.150473 -0.288125 23 8 0 -1.695671 1.126731 -0.377278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9790904 1.1071721 1.0107502 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0224150959 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.008312 -0.011895 0.003797 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.257071043450E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0007 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 -0.001945351 -0.011494511 0.004850006 2 6 -0.005939828 -0.008679654 0.009782845 3 6 0.013625597 0.006587036 0.028780907 4 6 0.000791779 0.003860412 -0.007965047 5 6 0.002238890 0.002254149 -0.006470762 6 6 -0.019487050 0.016108797 0.028698956 7 1 -0.001378894 -0.002774116 0.001123630 8 1 0.009039725 0.009590433 0.012202927 9 1 -0.001015243 0.000213538 -0.003230897 10 1 -0.002134199 -0.003108863 0.001100609 11 1 0.001303975 -0.001259795 0.000648736 12 1 0.000688322 0.000642368 -0.003129502 13 1 0.000021881 -0.000682498 0.003046736 14 1 -0.000827859 -0.000821645 0.000873643 15 6 -0.000873477 0.000417331 -0.027515596 16 6 -0.005751979 0.008619920 -0.022073014 17 6 0.003138908 0.023711423 0.008486727 18 1 -0.002339197 -0.000106816 -0.004421089 19 1 0.000462481 0.002666580 0.000226538 20 1 -0.001184886 -0.002502502 -0.002993331 21 1 0.009755124 -0.031572531 -0.020545093 22 8 0.011164938 -0.014219082 0.001940072 23 8 -0.009353657 0.002550025 -0.003417999 ------------------------------------------------------------------- Cartesian Forces: Max 0.031572531 RMS 0.010355824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030846072 RMS 0.005882466 Search for a local minimum. Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.62D-03 DEPred=-1.56D-02 R= 4.87D-01 Trust test= 4.87D-01 RLast= 8.12D-01 DXMaxT set to 2.47D+00 ITU= 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00415 0.00849 0.01050 0.01454 Eigenvalues --- 0.01686 0.02122 0.02228 0.02281 0.02347 Eigenvalues --- 0.02533 0.03190 0.03804 0.04291 0.04936 Eigenvalues --- 0.05093 0.06611 0.06918 0.07009 0.09922 Eigenvalues --- 0.10203 0.10224 0.11961 0.12490 0.13366 Eigenvalues --- 0.14456 0.14638 0.15065 0.15362 0.15589 Eigenvalues --- 0.17555 0.20086 0.20662 0.21194 0.22194 Eigenvalues --- 0.25369 0.26967 0.28144 0.28830 0.29826 Eigenvalues --- 0.30862 0.31232 0.31664 0.31845 0.33717 Eigenvalues --- 0.33727 0.33807 0.36935 0.37221 0.37226 Eigenvalues --- 0.37229 0.37248 0.40154 0.41284 0.45132 Eigenvalues --- 0.45646 0.46340 0.51650 0.74320 1.34395 Eigenvalues --- 3.077711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09218307D-02 EMin= 1.20378949D-04 Quartic linear search produced a step of -0.22294. Iteration 1 RMS(Cart)= 0.08656937 RMS(Int)= 0.00592277 Iteration 2 RMS(Cart)= 0.00638549 RMS(Int)= 0.00109058 Iteration 3 RMS(Cart)= 0.00015571 RMS(Int)= 0.00108275 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00108275 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108275 Iteration 1 RMS(Cart)= 0.00020006 RMS(Int)= 0.00001678 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00001711 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70374 0.00674 0.00453 -0.00431 0.00014 2.70388 R2 2.55348 0.01548 0.00764 0.01753 0.02532 2.57880 R3 2.04838 0.00314 0.00191 0.00081 0.00272 2.05110 R4 2.56780 0.01121 0.01152 -0.00977 0.00200 2.56980 R5 2.10362 0.00206 0.01207 -0.02095 -0.00908 2.09454 R6 2.85653 -0.00112 -0.00256 -0.00688 -0.00927 2.84727 R7 2.06574 -0.00078 0.00188 -0.01100 -0.00912 2.05662 R8 4.15984 0.02503 0.00000 0.00000 0.00000 4.15984 R9 2.91787 -0.00084 -0.00313 -0.01381 -0.01714 2.90073 R10 2.09167 -0.00037 -0.00138 -0.00075 -0.00213 2.08955 R11 2.10891 -0.00225 -0.00154 -0.00510 -0.00664 2.10227 R12 2.85463 0.00026 -0.00240 -0.00335 -0.00604 2.84859 R13 2.09721 -0.00049 -0.00144 -0.00064 -0.00208 2.09513 R14 2.09832 -0.00099 -0.00067 -0.00228 -0.00295 2.09537 R15 2.06475 0.00001 0.00045 -0.00232 -0.00187 2.06288 R16 4.15740 0.03085 0.00000 0.00000 0.00000 4.15740 R17 2.71552 0.01789 -0.03848 0.12028 0.08018 2.79570 R18 2.59472 0.01144 0.00392 0.04389 0.04798 2.64270 R19 2.01473 0.00272 0.00245 0.00539 0.00784 2.02257 R20 2.68916 0.00112 -0.01143 0.02111 0.00977 2.69893 R21 2.01472 0.00259 0.00356 0.00043 0.00399 2.01871 R22 2.65212 0.01571 0.00146 0.05407 0.05585 2.70797 R23 2.02393 0.00342 -0.00003 0.00703 0.00700 2.03094 R24 2.16140 -0.00012 0.01733 -0.08219 -0.06645 2.09495 R25 2.77982 -0.00389 0.00367 -0.03245 -0.02887 2.75095 R26 2.75387 0.01480 0.00746 0.00877 0.01616 2.77003 A1 2.06499 -0.00573 -0.00271 -0.01454 -0.01711 2.04788 A2 2.06958 0.00284 0.00464 -0.00582 -0.00110 2.06848 A3 2.11828 0.00262 -0.00129 0.01676 0.01507 2.13335 A4 2.06980 0.00026 0.00014 -0.01311 -0.01319 2.05660 A5 1.93990 0.00646 0.01525 0.05158 0.06524 2.00514 A6 2.20504 -0.00772 -0.01526 -0.05906 -0.07442 2.13062 A7 2.09946 0.00159 0.00953 -0.01320 -0.00339 2.09607 A8 2.11173 -0.00103 -0.00253 -0.00342 -0.00581 2.10592 A9 2.00724 0.00028 -0.00234 0.00844 0.00606 2.01331 A10 1.96596 0.00096 0.00150 -0.00765 -0.00605 1.95990 A11 1.91948 -0.00076 0.00069 -0.01189 -0.01154 1.90794 A12 1.90793 -0.00001 -0.00113 0.01472 0.01352 1.92145 A13 1.95089 -0.00096 0.00302 -0.01855 -0.01576 1.93513 A14 1.89259 0.00016 -0.00333 0.01819 0.01475 1.90734 A15 1.82078 0.00063 -0.00119 0.00782 0.00678 1.82755 A16 1.97553 0.00220 0.00350 -0.01044 -0.00726 1.96827 A17 1.93127 -0.00096 0.00210 -0.01533 -0.01311 1.91815 A18 1.90154 -0.00029 -0.00391 0.02045 0.01644 1.91798 A19 1.88656 -0.00159 0.00008 -0.00876 -0.00873 1.87783 A20 1.93020 -0.00015 -0.00178 0.01145 0.00967 1.93987 A21 1.83355 0.00065 -0.00028 0.00333 0.00311 1.83666 A22 2.10514 0.00203 0.01062 -0.01431 -0.00286 2.10228 A23 2.10092 -0.00049 -0.00298 0.00676 0.00358 2.10450 A24 1.99654 -0.00069 -0.00207 0.00180 -0.00018 1.99636 A25 1.60459 -0.00491 -0.00567 0.01647 0.00347 1.60806 A26 2.35062 0.00386 -0.00820 0.03235 0.02351 2.37412 A27 1.89660 -0.00517 0.00075 -0.02583 -0.02499 1.87162 A28 1.97122 0.00104 0.00813 -0.02277 -0.01499 1.95623 A29 2.34425 -0.00170 -0.01770 0.02373 0.00502 2.34928 A30 1.89514 0.00036 0.00860 -0.01325 -0.00450 1.89064 A31 1.95375 0.00013 0.00214 -0.02928 -0.02749 1.92626 A32 1.92825 0.00172 0.00372 0.01827 0.02204 1.95029 A33 1.97124 -0.00524 -0.01539 -0.01811 -0.03389 1.93734 A34 1.74519 -0.00206 -0.02881 -0.05685 -0.08753 1.65766 A35 1.76799 0.01506 0.00454 0.13611 0.13901 1.90701 A36 1.79317 -0.00188 0.00818 0.00504 0.01630 1.80947 A37 3.06918 0.00827 0.00375 -0.00462 -0.00363 3.06555 A38 1.80568 0.00061 0.00210 -0.02387 -0.02163 1.78405 A39 1.82974 0.00571 0.00757 0.00571 0.01364 1.84338 A40 3.67344 -0.00034 -0.02509 -0.03858 -0.06549 3.60795 A41 3.92432 0.00845 -0.01351 0.11921 0.10454 4.02887 D1 0.08657 0.00054 -0.00229 -0.00287 -0.00540 0.08117 D2 -2.69085 0.00477 0.00071 0.06194 0.06529 -2.62556 D3 2.96979 -0.00018 0.00027 -0.01533 -0.01575 2.95403 D4 0.19237 0.00405 0.00327 0.04947 0.05494 0.24731 D5 -0.62076 0.00164 0.02516 -0.06350 -0.03801 -0.65876 D6 2.96478 -0.00039 0.00955 -0.04896 -0.03937 2.92541 D7 2.78675 0.00239 0.02166 -0.04702 -0.02450 2.76225 D8 0.08910 0.00036 0.00605 -0.03247 -0.02587 0.06323 D9 0.54180 -0.00226 -0.02389 0.07773 0.05366 0.59546 D10 -2.99744 0.00027 -0.00913 0.05552 0.04591 -2.95152 D11 -3.02487 -0.00358 -0.01979 0.02946 0.01083 -3.01404 D12 -0.28092 -0.00106 -0.00503 0.00725 0.00308 -0.27784 D13 1.49041 -0.00186 -0.01816 -0.11935 -0.13820 1.35220 D14 -1.25245 0.00037 -0.01935 -0.06301 -0.08172 -1.33417 D15 -0.60470 0.00031 0.02483 -0.08597 -0.06139 -0.66609 D16 1.58404 -0.00084 0.03051 -0.12519 -0.09480 1.48924 D17 -2.70989 -0.00051 0.02884 -0.11418 -0.08560 -2.79549 D18 2.91192 -0.00176 0.01111 -0.06280 -0.05158 2.86034 D19 -1.18253 -0.00291 0.01679 -0.10201 -0.08499 -1.26751 D20 0.80673 -0.00258 0.01512 -0.09100 -0.07579 0.73094 D21 0.09313 0.00086 -0.00312 0.01725 0.01401 0.10713 D22 2.21372 -0.00035 0.00112 -0.01270 -0.01151 2.20222 D23 -2.06201 -0.00026 -0.00032 -0.00542 -0.00571 -2.06771 D24 -2.07845 0.00190 -0.00765 0.05342 0.04554 -2.03291 D25 0.04214 0.00068 -0.00341 0.02346 0.02003 0.06217 D26 2.04960 0.00077 -0.00485 0.03075 0.02583 2.07543 D27 2.20709 0.00157 -0.00586 0.04340 0.03745 2.24454 D28 -1.95550 0.00036 -0.00162 0.01344 0.01193 -1.94357 D29 0.05196 0.00045 -0.00307 0.02073 0.01773 0.06969 D30 0.49842 -0.00049 -0.01960 0.05157 0.03224 0.53067 D31 -3.06219 0.00143 -0.00525 0.03934 0.03449 -3.02771 D32 -1.64712 0.00041 -0.02476 0.08441 0.05965 -1.58747 D33 1.07545 0.00233 -0.01041 0.07219 0.06190 1.13735 D34 2.63771 0.00061 -0.02353 0.07929 0.05578 2.69349 D35 -0.92291 0.00253 -0.00918 0.06707 0.05803 -0.86488 D36 -1.26555 -0.00186 0.01241 0.17653 0.18823 -1.07732 D37 0.09724 0.00063 -0.02283 0.08020 0.05731 0.15455 D38 -2.54783 0.00358 -0.00916 0.14013 0.13136 -2.41647 D39 2.81804 -0.00057 -0.01826 0.02023 0.00139 2.81942 D40 0.17296 0.00237 -0.00459 0.08017 0.07544 0.24840 D41 0.21529 -0.00307 -0.02562 -0.03525 -0.06112 0.15418 D42 3.03600 -0.00284 -0.02593 -0.06595 -0.09122 2.94478 D43 -0.48355 -0.00342 0.03338 -0.09670 -0.06326 -0.54681 D44 3.03432 -0.00059 0.05116 -0.06681 -0.01687 3.01745 D45 2.20064 -0.00151 0.01745 -0.02351 -0.00975 2.19089 D46 0.36312 -0.00259 0.01536 -0.04657 -0.02872 0.33441 D47 2.70263 -0.00708 -0.06042 0.06576 0.00613 2.70876 D48 -1.22170 -0.01553 -0.04691 -0.05345 -0.09841 -1.32011 D49 0.59538 -0.00070 -0.04881 0.07526 0.02573 0.62111 D50 -2.57254 0.00142 0.04260 -0.05167 -0.01071 -2.58325 D51 1.30428 0.00127 0.01688 -0.05661 -0.03966 1.26461 D52 -0.49509 -0.00027 0.04407 -0.03573 0.00831 -0.48678 Item Value Threshold Converged? Maximum Force 0.016874 0.000450 NO RMS Force 0.004633 0.000300 NO Maximum Displacement 0.442996 0.001800 NO RMS Displacement 0.086131 0.001200 NO Predicted change in Energy=-7.768475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649640 1.283547 2.374300 2 6 0 0.776610 1.302380 2.487180 3 6 0 1.420924 2.465182 2.200780 4 6 0 0.774298 3.786908 2.524951 5 6 0 -0.738895 3.773580 2.267480 6 6 0 -1.255013 2.407761 1.892726 7 1 0 -1.160887 0.327467 2.425462 8 1 0 1.266547 0.314640 2.373842 9 1 0 2.504202 2.488887 2.098914 10 1 0 0.992858 4.053091 3.575684 11 1 0 -1.279774 4.097561 3.179450 12 1 0 -2.305087 2.388879 1.594998 13 1 0 1.241926 4.598518 1.924779 14 1 0 -0.996552 4.524745 1.493629 15 6 0 -0.396951 2.265598 -0.128045 16 6 0 0.946767 2.606618 0.055820 17 6 0 0.916402 0.371599 -0.187900 18 1 0 -1.283722 2.773000 -0.446979 19 1 0 1.496454 3.522535 0.045210 20 1 0 1.149161 -0.440288 -0.852505 21 1 0 1.114071 0.345982 0.902634 22 8 0 1.756032 1.533514 -0.441182 23 8 0 -0.442679 0.868604 -0.421490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430834 0.000000 3 C 2.390314 1.359880 0.000000 4 C 2.883940 2.484816 1.506709 0.000000 5 C 2.493921 2.907208 2.526099 1.534999 0.000000 6 C 1.364642 2.388040 2.694222 2.533744 1.507408 7 H 1.085394 2.169830 3.359472 3.965170 3.475447 8 H 2.147220 1.108383 2.163010 3.510240 3.999673 9 H 3.387536 2.131460 1.088315 2.204299 3.492354 10 H 3.436786 2.966145 2.143609 1.105741 2.188263 11 H 2.993995 3.538501 3.303971 2.178092 1.108694 12 H 2.137657 3.387231 3.775705 3.507408 2.196038 13 H 3.843062 3.375995 2.158550 1.112472 2.172929 14 H 3.376580 3.809841 3.253622 2.178059 1.108820 15 C 2.700002 3.023978 2.961069 3.274843 2.851224 16 C 3.110367 2.764327 2.201290 2.742159 3.015742 17 C 3.138313 2.835833 3.216119 4.363954 4.510253 18 H 3.252713 3.875175 3.797431 3.754440 2.943855 19 H 3.878588 3.377940 2.402120 2.596250 3.162008 20 H 4.076710 3.785390 4.223524 5.423736 5.572769 21 H 2.481029 1.881320 2.504067 3.819336 4.128525 22 O 3.711695 3.096449 2.821394 3.852211 4.310384 23 O 2.833982 3.183582 3.591431 4.321926 3.969533 6 7 8 9 10 6 C 0.000000 7 H 2.149486 0.000000 8 H 3.312234 2.428017 0.000000 9 H 3.765739 4.267464 2.516888 0.000000 10 H 3.254594 4.454425 3.936413 2.629020 0.000000 11 H 2.124075 3.846588 4.630685 4.251337 2.307344 12 H 1.091629 2.499657 4.203051 4.836651 4.191558 13 H 3.321920 4.926061 4.307421 2.464590 1.756421 14 H 2.169724 4.302611 4.860183 4.094676 2.918076 15 C 2.200000 3.295505 3.582304 3.664136 4.341004 16 C 2.874301 3.905373 3.275461 2.571711 3.805765 17 C 3.631805 3.338674 2.586188 3.497647 5.265339 18 H 2.368215 3.774472 4.528182 4.572817 4.796172 19 H 3.496657 4.789104 3.970639 2.510315 3.605461 20 H 4.629010 4.082994 3.315570 4.373451 6.310606 21 H 3.292989 2.737660 1.479420 2.820566 4.571931 22 O 3.908686 4.263873 3.106381 2.815063 4.802699 23 O 2.895598 2.985597 3.322982 4.202602 5.308402 11 12 13 14 15 11 H 0.000000 12 H 2.545849 0.000000 13 H 2.860792 4.191964 0.000000 14 H 1.762014 2.506882 2.280816 0.000000 15 C 3.882652 2.573919 3.513193 2.844836 0.000000 16 C 4.115514 3.604308 2.747324 3.085935 1.398456 17 C 5.481334 4.198350 4.736689 4.871915 2.305583 18 H 3.860759 2.315255 3.916203 2.630025 1.070298 19 H 4.226293 4.258959 2.180666 3.052446 2.279231 20 H 6.538230 5.091787 5.754257 5.895760 3.199551 21 H 4.998873 4.042702 4.375522 4.718693 2.651492 22 O 5.375818 4.622810 3.905934 4.501963 2.295504 23 O 4.908529 3.137838 4.717535 4.164352 1.428214 16 17 18 19 20 16 C 0.000000 17 C 2.248474 0.000000 18 H 2.292503 3.267169 0.000000 19 H 1.068256 3.212351 2.921204 0.000000 20 H 3.185853 1.074726 4.050752 4.078047 0.000000 21 H 2.419827 1.108600 3.668962 3.312383 1.923529 22 O 1.432995 1.455739 3.282752 2.064016 2.105558 23 O 2.275759 1.465838 2.082001 3.319849 2.105452 21 22 23 21 H 0.000000 22 O 1.904780 0.000000 23 O 2.109480 2.297134 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678027 1.042605 1.232517 2 6 0 0.445605 -0.335773 1.538035 3 6 0 0.793443 -1.260636 0.603738 4 6 0 1.998021 -1.033462 -0.272364 5 6 0 2.144651 0.435994 -0.691198 6 6 0 1.143242 1.337919 -0.015926 7 1 0 0.248496 1.797253 1.883740 8 1 0 -0.358740 -0.520315 2.277958 9 1 0 0.480943 -2.298039 0.706540 10 1 0 2.904598 -1.385548 0.253768 11 1 0 3.157146 0.803912 -0.429108 12 1 0 1.149142 2.368059 -0.377079 13 1 0 1.934266 -1.670218 -1.182349 14 1 0 2.080053 0.521992 -1.794788 15 6 0 -0.668694 0.687057 -1.080476 16 6 0 -0.630890 -0.707331 -0.980816 17 6 0 -2.178375 -0.035049 0.505442 18 1 0 -0.393831 1.414453 -1.815924 19 1 0 -0.204222 -1.490141 -1.569318 20 1 0 -3.232009 0.013028 0.711791 21 1 0 -1.415818 -0.287793 1.269393 22 8 0 -1.851148 -1.148845 -0.372943 23 8 0 -1.736378 1.142021 -0.248099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9474363 1.1058021 1.0231815 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.5319820881 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996570 -0.079576 -0.006902 -0.021630 Ang= -9.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.240399163561E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0006 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 0.000527951 -0.005493512 0.000551459 2 6 -0.008721488 -0.008524714 0.001337980 3 6 0.013644617 0.010773238 0.021270634 4 6 0.004072282 0.005422642 -0.005962315 5 6 -0.001587401 0.001912440 -0.005684876 6 6 -0.018087866 0.005644788 0.018134456 7 1 -0.001635823 -0.000335880 0.000716593 8 1 0.002710932 0.005471128 0.014154529 9 1 0.001735023 0.000579401 -0.002614346 10 1 -0.000571728 -0.001559289 0.002180806 11 1 -0.000349087 0.000099532 0.001269519 12 1 0.000208467 -0.000418383 -0.000813264 13 1 0.000228099 -0.000363259 0.001807052 14 1 -0.000453780 -0.000966620 0.000239896 15 6 0.025686176 -0.007366682 -0.006760940 16 6 -0.010402137 -0.000106502 -0.031205994 17 6 0.002990179 0.017260055 -0.006601392 18 1 0.001363827 0.000081837 0.003637613 19 1 -0.002103824 0.001732625 -0.000851088 20 1 -0.001246822 -0.001616015 -0.004071230 21 1 -0.005832021 -0.035208574 -0.002694302 22 8 -0.001663938 0.010226782 0.000637519 23 8 -0.000511639 0.002754962 0.001321690 ------------------------------------------------------------------- Cartesian Forces: Max 0.035208574 RMS 0.009044397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017764880 RMS 0.005332120 Search for a local minimum. Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.67D-03 DEPred=-7.77D-03 R= 2.15D-01 Trust test= 2.15D-01 RLast= 5.19D-01 DXMaxT set to 2.47D+00 ITU= 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00480 0.00955 0.01294 0.01490 Eigenvalues --- 0.01947 0.02167 0.02239 0.02309 0.02376 Eigenvalues --- 0.02670 0.03632 0.03909 0.04835 0.05021 Eigenvalues --- 0.06069 0.06625 0.06912 0.07202 0.09870 Eigenvalues --- 0.10101 0.10179 0.11516 0.12093 0.12852 Eigenvalues --- 0.14044 0.14612 0.15011 0.15487 0.16015 Eigenvalues --- 0.16358 0.19794 0.20421 0.21072 0.22437 Eigenvalues --- 0.25912 0.26078 0.28395 0.28809 0.29535 Eigenvalues --- 0.30032 0.31657 0.31759 0.33651 0.33722 Eigenvalues --- 0.33764 0.34279 0.36898 0.37202 0.37228 Eigenvalues --- 0.37234 0.37371 0.39478 0.41192 0.43850 Eigenvalues --- 0.45295 0.46362 0.47360 0.77800 1.39928 Eigenvalues --- 2.964541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.24311940D-03 EMin= 1.46538261D-04 Quartic linear search produced a step of -0.42562. Iteration 1 RMS(Cart)= 0.09921587 RMS(Int)= 0.00453174 Iteration 2 RMS(Cart)= 0.00722233 RMS(Int)= 0.00105414 Iteration 3 RMS(Cart)= 0.00003207 RMS(Int)= 0.00105032 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00105032 Iteration 1 RMS(Cart)= 0.00008338 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70388 0.00791 -0.00006 0.02840 0.02832 2.73221 R2 2.57880 0.00820 -0.01078 0.04715 0.03635 2.61515 R3 2.05110 0.00110 -0.00116 0.00788 0.00673 2.05782 R4 2.56980 0.01699 -0.00085 0.03897 0.03798 2.60778 R5 2.09454 0.01012 0.00386 0.03921 0.04304 2.13758 R6 2.84727 0.00294 0.00394 0.00510 0.00898 2.85625 R7 2.05662 0.00198 0.00388 -0.00234 0.00154 2.05816 R8 4.15984 0.01776 0.00000 0.00000 0.00000 4.15984 R9 2.90073 0.00740 0.00729 0.00359 0.01093 2.91166 R10 2.08955 0.00158 0.00090 0.00099 0.00190 2.09144 R11 2.10227 -0.00114 0.00283 -0.00723 -0.00441 2.09786 R12 2.84859 0.00288 0.00257 0.00553 0.00819 2.85678 R13 2.09513 0.00124 0.00089 0.00046 0.00134 2.09647 R14 2.09537 -0.00072 0.00126 -0.00357 -0.00232 2.09305 R15 2.06288 0.00003 0.00079 -0.00096 -0.00017 2.06271 R16 4.15740 0.01551 0.00000 0.00000 0.00000 4.15740 R17 2.79570 0.01407 -0.03413 0.10967 0.07602 2.87172 R18 2.64270 -0.01454 -0.02042 0.01612 -0.00497 2.63772 R19 2.02257 -0.00218 -0.00334 0.00342 0.00008 2.02265 R20 2.69893 -0.00186 -0.00416 -0.00588 -0.00989 2.68904 R21 2.01871 0.00041 -0.00170 0.00985 0.00815 2.02686 R22 2.70797 -0.00796 -0.02377 0.03841 0.01399 2.72196 R23 2.03094 0.00347 -0.00298 0.01410 0.01112 2.04206 R24 2.09495 0.01055 0.02828 -0.02149 0.00727 2.10222 R25 2.75095 0.00915 0.01229 -0.01059 0.00220 2.75314 R26 2.77003 -0.00575 -0.00688 0.01393 0.00769 2.77772 A1 2.04788 0.00200 0.00728 -0.00754 -0.00029 2.04759 A2 2.06848 0.00048 0.00047 0.00360 0.00401 2.07249 A3 2.13335 -0.00200 -0.00641 0.00419 -0.00211 2.13124 A4 2.05660 -0.00156 0.00562 -0.01168 -0.00583 2.05078 A5 2.00514 0.00057 -0.02777 0.04700 0.01968 2.02482 A6 2.13062 0.00155 0.03167 -0.05215 -0.02057 2.11005 A7 2.09607 -0.00106 0.00144 0.01320 0.01448 2.11054 A8 2.10592 0.00122 0.00247 -0.00032 0.00163 2.10755 A9 2.01331 0.00070 -0.00258 0.00372 0.00064 2.01394 A10 1.95990 0.00131 0.00258 0.00110 0.00368 1.96359 A11 1.90794 -0.00081 0.00491 -0.01888 -0.01389 1.89405 A12 1.92145 -0.00043 -0.00575 0.01538 0.00944 1.93090 A13 1.93513 -0.00149 0.00671 -0.02081 -0.01414 1.92100 A14 1.90734 0.00097 -0.00628 0.01771 0.01137 1.91871 A15 1.82755 0.00037 -0.00288 0.00611 0.00328 1.83083 A16 1.96827 0.00287 0.00309 0.00457 0.00780 1.97607 A17 1.91815 -0.00162 0.00558 -0.01975 -0.01421 1.90395 A18 1.91798 0.00036 -0.00700 0.01804 0.01093 1.92891 A19 1.87783 -0.00135 0.00372 -0.01780 -0.01414 1.86369 A20 1.93987 -0.00099 -0.00411 0.00996 0.00569 1.94555 A21 1.83666 0.00050 -0.00132 0.00350 0.00224 1.83890 A22 2.10228 -0.00081 0.00122 0.01018 0.01092 2.11320 A23 2.10450 0.00020 -0.00152 0.00680 0.00511 2.10961 A24 1.99636 0.00126 0.00008 -0.00020 -0.00045 1.99590 A25 1.60806 -0.00017 -0.00148 -0.01315 -0.01287 1.59518 A26 2.37412 -0.00554 -0.01000 0.00014 -0.00811 2.36601 A27 1.87162 0.00789 0.01064 0.00251 0.00905 1.88067 A28 1.95623 -0.00337 0.00638 -0.02721 -0.01948 1.93675 A29 2.34928 -0.00103 -0.00214 0.00523 0.00236 2.35164 A30 1.89064 0.00042 0.00192 0.03126 0.02638 1.91702 A31 1.92626 0.00299 0.01170 0.01279 0.02441 1.95067 A32 1.95029 -0.00378 -0.00938 0.00847 -0.00066 1.94963 A33 1.93734 0.00424 0.01443 -0.02882 -0.01380 1.92354 A34 1.65766 0.01133 0.03725 0.00448 0.04281 1.70047 A35 1.90701 -0.01353 -0.05917 -0.01567 -0.07503 1.83198 A36 1.80947 -0.00112 -0.00694 0.02933 0.02068 1.83015 A37 3.06555 -0.01146 0.00154 0.00173 0.00364 3.06919 A38 1.78405 0.00001 0.00921 0.01228 0.01638 1.80043 A39 1.84338 -0.00501 -0.00581 0.00433 -0.00458 1.83880 A40 3.60795 0.00755 0.02787 0.01295 0.04214 3.65010 A41 4.02887 -0.00856 -0.04450 -0.02205 -0.06591 3.96296 D1 0.08117 0.00018 0.00230 0.00903 0.01139 0.09256 D2 -2.62556 -0.00150 -0.02779 0.06008 0.03161 -2.59395 D3 2.95403 0.00174 0.00670 0.01067 0.01747 2.97151 D4 0.24731 0.00006 -0.02338 0.06172 0.03769 0.28500 D5 -0.65876 0.00300 0.01618 0.01040 0.02633 -0.63243 D6 2.92541 0.00098 0.01676 -0.03352 -0.01694 2.90847 D7 2.76225 0.00093 0.01043 0.00889 0.01902 2.78126 D8 0.06323 -0.00108 0.01101 -0.03503 -0.02425 0.03898 D9 0.59546 -0.00301 -0.02284 -0.01233 -0.03501 0.56045 D10 -2.95152 -0.00038 -0.01954 0.03589 0.01669 -2.93483 D11 -3.01404 -0.00155 -0.00461 -0.04033 -0.04548 -3.05952 D12 -0.27784 0.00109 -0.00131 0.00789 0.00623 -0.27161 D13 1.35220 0.00678 0.05882 0.06304 0.12162 1.47382 D14 -1.33417 0.00589 0.03478 0.10385 0.13804 -1.19613 D15 -0.66609 0.00261 0.02613 -0.00855 0.01775 -0.64834 D16 1.48924 0.00102 0.04035 -0.04815 -0.00765 1.48159 D17 -2.79549 0.00077 0.03643 -0.04295 -0.00641 -2.80189 D18 2.86034 -0.00004 0.02195 -0.05326 -0.03133 2.82900 D19 -1.26751 -0.00163 0.03617 -0.09287 -0.05674 -1.32425 D20 0.73094 -0.00187 0.03226 -0.08766 -0.05549 0.67545 D21 0.10713 0.00040 -0.00596 0.01900 0.01321 0.12035 D22 2.20222 -0.00055 0.00490 -0.01430 -0.00938 2.19284 D23 -2.06771 -0.00067 0.00243 -0.01105 -0.00866 -2.07638 D24 -2.03291 0.00160 -0.01938 0.05790 0.03866 -1.99425 D25 0.06217 0.00065 -0.00852 0.02459 0.01607 0.07824 D26 2.07543 0.00053 -0.01099 0.02784 0.01678 2.09221 D27 2.24454 0.00142 -0.01594 0.05190 0.03615 2.28068 D28 -1.94357 0.00047 -0.00508 0.01860 0.01356 -1.93001 D29 0.06969 0.00035 -0.00755 0.02185 0.01427 0.08396 D30 0.53067 -0.00227 -0.01372 -0.02139 -0.03519 0.49548 D31 -3.02771 -0.00059 -0.01468 0.02145 0.00656 -3.02115 D32 -1.58747 -0.00110 -0.02539 0.01268 -0.01266 -1.60013 D33 1.13735 0.00057 -0.02635 0.05552 0.02908 1.16643 D34 2.69349 -0.00040 -0.02374 0.01343 -0.01021 2.68328 D35 -0.86488 0.00128 -0.02470 0.05627 0.03154 -0.83334 D36 -1.07732 0.01339 -0.08011 0.13677 0.05641 -1.02092 D37 0.15455 0.00163 -0.02439 0.03448 0.01007 0.16462 D38 -2.41647 -0.00482 -0.05591 -0.08284 -0.13893 -2.55540 D39 2.81942 -0.00091 -0.00059 -0.04085 -0.04243 2.77699 D40 0.24840 -0.00737 -0.03211 -0.15817 -0.19143 0.05697 D41 0.15418 0.00706 0.02601 0.09048 0.11616 0.27034 D42 2.94478 0.00365 0.03883 0.04117 0.07894 3.02372 D43 -0.54681 0.00723 0.02693 0.15903 0.18668 -0.36012 D44 3.01745 0.00366 0.00718 0.07663 0.08234 3.09979 D45 2.19089 0.00543 0.00415 -0.11582 -0.11200 2.07890 D46 0.33441 0.00483 0.01222 -0.14612 -0.13368 0.20072 D47 2.70876 0.00028 -0.00261 -0.11032 -0.11347 2.59529 D48 -1.32011 0.00884 0.04189 -0.08827 -0.04756 -1.36767 D49 0.62111 -0.00218 -0.01095 -0.09783 -0.10908 0.51204 D50 -2.58325 0.00200 0.00456 -0.01424 -0.00832 -2.59157 D51 1.26461 0.00686 0.01688 0.01021 0.02624 1.29085 D52 -0.48678 -0.00099 -0.00354 -0.00158 -0.00412 -0.49090 Item Value Threshold Converged? Maximum Force 0.017132 0.000450 NO RMS Force 0.004904 0.000300 NO Maximum Displacement 0.375164 0.001800 NO RMS Displacement 0.103506 0.001200 NO Predicted change in Energy=-7.232370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737149 1.265718 2.456401 2 6 0 0.706785 1.234665 2.523414 3 6 0 1.385598 2.385566 2.178473 4 6 0 0.786537 3.748485 2.439417 5 6 0 -0.737350 3.775960 2.213524 6 6 0 -1.324731 2.409252 1.944356 7 1 0 -1.286703 0.332054 2.566326 8 1 0 1.187364 0.218030 2.400861 9 1 0 2.463568 2.371128 2.023611 10 1 0 1.021466 4.042350 3.480250 11 1 0 -1.232687 4.163123 3.127594 12 1 0 -2.379858 2.419802 1.664974 13 1 0 1.276728 4.518681 1.807816 14 1 0 -0.998082 4.494357 1.411845 15 6 0 -0.359219 2.257922 -0.026655 16 6 0 0.966293 2.690378 0.039092 17 6 0 1.032631 0.435787 -0.215952 18 1 0 -1.301789 2.713991 -0.248450 19 1 0 1.450733 3.646843 0.009127 20 1 0 1.285936 -0.324842 -0.940519 21 1 0 1.144146 0.338907 0.886645 22 8 0 1.847279 1.631989 -0.383311 23 8 0 -0.350447 0.890158 -0.419100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445822 0.000000 3 C 2.416063 1.379979 0.000000 4 C 2.913081 2.516487 1.511461 0.000000 5 C 2.521965 2.939344 2.537979 1.540784 0.000000 6 C 1.383876 2.417027 2.720525 2.548741 1.511740 7 H 1.088954 2.188730 3.392422 3.998303 3.505245 8 H 2.191914 1.131159 2.187913 3.553345 4.049505 9 H 3.413771 2.151195 1.089133 2.209624 3.500786 10 H 3.442482 2.982894 2.138259 1.106744 2.183802 11 H 3.015131 3.564050 3.303931 2.173196 1.109404 12 H 2.157952 3.415968 3.800462 3.520116 2.199523 13 H 3.880481 3.409058 2.167814 1.110139 2.184662 14 H 3.403424 3.842883 3.273630 2.190227 1.107594 15 C 2.700531 2.947248 2.814831 3.100975 2.732367 16 C 3.282492 2.891072 2.201290 2.629346 2.968004 17 C 3.310948 2.872021 3.107973 4.252706 4.493545 18 H 3.119701 3.729076 3.635914 3.557514 2.740016 19 H 4.055334 3.562822 2.510204 2.521467 3.108657 20 H 4.261669 3.842696 4.133323 5.316518 5.555022 21 H 2.619615 1.916423 2.432268 3.763536 4.136904 22 O 3.857121 3.147641 2.709938 3.684090 4.245053 23 O 2.925592 3.145602 3.463739 4.199272 3.925336 6 7 8 9 10 6 C 0.000000 7 H 2.168650 0.000000 8 H 3.364591 2.482214 0.000000 9 H 3.789320 4.303126 2.531175 0.000000 10 H 3.245092 4.464213 3.977188 2.644700 0.000000 11 H 2.117684 3.872341 4.684928 4.253508 2.284767 12 H 1.091539 2.523116 4.256102 4.856929 4.182929 13 H 3.352003 4.967329 4.342267 2.463156 1.757579 14 H 2.176679 4.329075 4.903193 4.106748 2.925950 15 C 2.200000 3.360468 3.527877 3.490635 4.169995 16 C 2.992967 4.126086 3.426271 2.506405 3.697626 17 C 3.757480 3.623691 2.630413 3.287669 5.164236 18 H 2.213999 3.687386 4.409598 4.411091 4.589690 19 H 3.602769 5.002064 4.188856 2.590642 3.519857 20 H 4.755351 4.398630 3.386628 4.176259 6.219768 21 H 3.391229 2.954725 1.519648 2.676469 4.522978 22 O 4.010464 4.495779 3.191612 2.592183 4.628057 23 O 2.973686 3.178179 3.281585 4.009837 5.198403 11 12 13 14 15 11 H 0.000000 12 H 2.548416 0.000000 13 H 2.857517 4.218568 0.000000 14 H 1.763108 2.505425 2.309144 0.000000 15 C 3.787086 2.640226 3.339556 2.734789 0.000000 16 C 4.067350 3.730071 2.562702 2.999593 1.395824 17 C 5.495817 4.372560 4.563468 4.821360 2.300709 18 H 3.674566 2.215846 3.759506 2.453267 1.070340 19 H 4.146339 4.349814 2.006405 2.946624 2.281734 20 H 6.560095 5.268749 5.568945 5.828811 3.195678 21 H 5.029495 4.165876 4.282130 4.704545 2.603237 22 O 5.312183 4.762857 3.668726 4.417218 2.321127 23 O 4.906087 3.286592 4.557744 4.094148 1.422979 16 17 18 19 20 16 C 0.000000 17 C 2.269941 0.000000 18 H 2.286358 3.262022 0.000000 19 H 1.072569 3.245974 2.917693 0.000000 20 H 3.186434 1.080610 4.050900 4.086963 0.000000 21 H 2.505872 1.112448 3.593336 3.436055 1.949153 22 O 1.440398 1.456901 3.332498 2.090667 2.110634 23 O 2.276958 1.469907 2.064108 3.320683 2.103771 21 22 23 21 H 0.000000 22 O 1.944028 0.000000 23 O 2.059771 2.319826 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850350 1.313567 1.019574 2 6 0 0.427621 0.066293 1.616238 3 6 0 0.621755 -1.087897 0.885144 4 6 0 1.796790 -1.222891 -0.055912 5 6 0 2.123267 0.094886 -0.784534 6 6 0 1.313780 1.269280 -0.283647 7 1 0 0.564841 2.247675 1.500975 8 1 0 -0.405327 0.138018 2.378192 9 1 0 0.157289 -2.024781 1.189660 10 1 0 2.675165 -1.563263 0.525024 11 1 0 3.190640 0.347024 -0.617451 12 1 0 1.442517 2.184912 -0.863736 13 1 0 1.614267 -2.029620 -0.796374 14 1 0 2.019586 -0.031232 -1.880029 15 6 0 -0.559197 0.483912 -1.129314 16 6 0 -0.676830 -0.884535 -0.880642 17 6 0 -2.196494 0.148730 0.451880 18 1 0 -0.164370 1.085514 -1.921662 19 1 0 -0.297502 -1.772170 -1.348209 20 1 0 -3.261724 0.290719 0.565202 21 1 0 -1.459354 0.106195 1.283960 22 8 0 -1.885477 -1.144929 -0.141646 23 8 0 -1.649808 1.136546 -0.489387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8958913 1.1191324 1.0349971 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2710566320 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993213 0.110260 0.001669 0.036991 Ang= 13.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.221450891528E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0006 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 0.004394138 0.011675532 -0.009423292 2 6 -0.005244595 0.005422341 -0.009359951 3 6 0.001815271 -0.003306893 0.027581407 4 6 0.000919643 -0.000621554 0.001111507 5 6 -0.001087915 -0.002113419 -0.000045297 6 6 -0.000452441 -0.010326421 0.029394091 7 1 0.000598401 0.002758762 0.000172888 8 1 -0.004701388 0.016535850 0.014369078 9 1 0.000678411 -0.000339173 -0.000410414 10 1 -0.000378047 -0.000620115 0.002093690 11 1 -0.000510833 0.001079857 0.001077227 12 1 0.001618122 -0.001516226 -0.000090094 13 1 0.000054119 -0.000015481 0.001793673 14 1 0.000135275 -0.001077105 0.000410274 15 6 0.026435443 -0.001528850 -0.029811180 16 6 -0.012472116 -0.015730001 -0.020467911 17 6 -0.004023014 0.016501740 -0.000860357 18 1 0.001159683 0.001550572 -0.001449548 19 1 -0.001507085 -0.002784096 0.000073314 20 1 -0.000378244 0.000378170 -0.000904916 21 1 0.001381641 -0.032289723 -0.006016745 22 8 -0.011571358 0.014839718 -0.003063969 23 8 0.003136889 0.001526514 0.003826523 ------------------------------------------------------------------- Cartesian Forces: Max 0.032289723 RMS 0.009970742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031310618 RMS 0.005704611 Search for a local minimum. Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.89D-03 DEPred=-7.23D-03 R= 2.62D-01 Trust test= 2.62D-01 RLast= 5.19D-01 DXMaxT set to 2.47D+00 ITU= 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.00558 0.00969 0.01298 0.01493 Eigenvalues --- 0.01918 0.02171 0.02234 0.02291 0.02356 Eigenvalues --- 0.02717 0.03724 0.04166 0.04746 0.05019 Eigenvalues --- 0.05971 0.06651 0.06926 0.07063 0.09914 Eigenvalues --- 0.10132 0.10288 0.11526 0.12452 0.14342 Eigenvalues --- 0.14627 0.14811 0.15209 0.15448 0.15838 Eigenvalues --- 0.16430 0.19894 0.20474 0.21102 0.22297 Eigenvalues --- 0.24950 0.26242 0.28352 0.28747 0.29290 Eigenvalues --- 0.30513 0.31571 0.31682 0.33162 0.33708 Eigenvalues --- 0.33758 0.33782 0.36823 0.37004 0.37227 Eigenvalues --- 0.37230 0.37251 0.39897 0.41412 0.45255 Eigenvalues --- 0.46058 0.46577 0.51240 0.75118 1.40722 Eigenvalues --- 2.788101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.43292645D-03 EMin= 1.41807159D-04 Quartic linear search produced a step of -0.41047. Iteration 1 RMS(Cart)= 0.05733316 RMS(Int)= 0.00313490 Iteration 2 RMS(Cart)= 0.00496973 RMS(Int)= 0.00094686 Iteration 3 RMS(Cart)= 0.00001238 RMS(Int)= 0.00094650 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00094650 Iteration 1 RMS(Cart)= 0.00004962 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73221 -0.01310 -0.01163 0.00394 -0.00746 2.72474 R2 2.61515 -0.01913 -0.01492 -0.01211 -0.02701 2.58814 R3 2.05782 -0.00265 -0.00276 0.00037 -0.00239 2.05543 R4 2.60778 -0.00207 -0.01559 0.02456 0.00921 2.61699 R5 2.13758 -0.00037 -0.01767 0.02063 0.00301 2.14060 R6 2.85625 -0.00170 -0.00369 0.01418 0.01074 2.86699 R7 2.05816 0.00073 -0.00063 0.00701 0.00638 2.06454 R8 4.15984 0.03131 0.00000 0.00000 0.00000 4.15984 R9 2.91166 -0.00199 -0.00449 0.02667 0.02194 2.93360 R10 2.09144 0.00172 -0.00078 0.00835 0.00757 2.09902 R11 2.09786 -0.00101 0.00181 -0.00083 0.00098 2.09883 R12 2.85678 -0.00253 -0.00336 0.01225 0.00850 2.86528 R13 2.09647 0.00149 -0.00055 0.00752 0.00696 2.10343 R14 2.09305 -0.00103 0.00095 -0.00115 -0.00019 2.09285 R15 2.06271 -0.00156 0.00007 -0.00206 -0.00199 2.06072 R16 4.15740 0.02354 0.00000 0.00000 0.00000 4.15740 R17 2.87172 0.00558 -0.03120 0.09341 0.06204 2.93375 R18 2.63772 -0.01741 0.00204 -0.07590 -0.07471 2.56301 R19 2.02265 -0.00006 -0.00003 -0.00711 -0.00714 2.01551 R20 2.68904 -0.00748 0.00406 -0.01181 -0.00772 2.68132 R21 2.02686 -0.00317 -0.00335 -0.00424 -0.00758 2.01928 R22 2.72196 -0.01442 -0.00574 -0.04456 -0.05081 2.67115 R23 2.04206 0.00025 -0.00456 0.00941 0.00484 2.04690 R24 2.10222 0.00254 -0.00299 0.05010 0.04693 2.14916 R25 2.75314 -0.00199 -0.00090 0.02353 0.02297 2.77612 R26 2.77772 -0.00568 -0.00316 -0.00254 -0.00482 2.77290 A1 2.04759 0.00373 0.00012 0.01145 0.01175 2.05934 A2 2.07249 -0.00171 -0.00165 0.00577 0.00392 2.07641 A3 2.13124 -0.00165 0.00086 -0.00889 -0.00853 2.12271 A4 2.05078 0.00026 0.00239 0.01260 0.01463 2.06541 A5 2.02482 -0.00456 -0.00808 -0.03675 -0.04658 1.97824 A6 2.11005 0.00605 0.00844 0.05148 0.05969 2.16974 A7 2.11054 -0.00297 -0.00594 -0.00768 -0.01340 2.09714 A8 2.10755 0.00134 -0.00067 0.01237 0.01196 2.11950 A9 2.01394 0.00079 -0.00026 0.00326 0.00294 2.01689 A10 1.96359 -0.00239 -0.00151 0.00160 0.00044 1.96403 A11 1.89405 0.00108 0.00570 -0.00880 -0.00325 1.89080 A12 1.93090 0.00045 -0.00388 0.00315 -0.00073 1.93016 A13 1.92100 0.00001 0.00580 -0.01158 -0.00597 1.91503 A14 1.91871 0.00134 -0.00467 0.01134 0.00673 1.92544 A15 1.83083 -0.00034 -0.00134 0.00399 0.00266 1.83348 A16 1.97607 -0.00150 -0.00320 0.00841 0.00484 1.98091 A17 1.90395 0.00053 0.00583 -0.00994 -0.00400 1.89995 A18 1.92891 0.00032 -0.00448 0.00624 0.00192 1.93082 A19 1.86369 0.00002 0.00580 -0.00967 -0.00366 1.86002 A20 1.94555 0.00092 -0.00233 0.00108 -0.00112 1.94443 A21 1.83890 -0.00021 -0.00092 0.00243 0.00143 1.84033 A22 2.11320 0.00080 -0.00448 0.00356 -0.00049 2.11271 A23 2.10961 -0.00167 -0.00210 0.00204 -0.00020 2.10941 A24 1.99590 0.00037 0.00019 0.00683 0.00706 2.00296 A25 1.59518 0.01026 0.00528 -0.03318 -0.02834 1.56684 A26 2.36601 -0.00213 0.00333 -0.00735 -0.00403 2.36198 A27 1.88067 0.00275 -0.00372 0.03592 0.02746 1.90812 A28 1.93675 0.00092 0.00799 0.00684 0.01527 1.95203 A29 2.35164 -0.00305 -0.00097 -0.01839 -0.01832 2.33332 A30 1.91702 0.00344 -0.01083 -0.01506 -0.03109 1.88593 A31 1.95067 -0.00219 -0.01002 0.00965 -0.00064 1.95003 A32 1.94963 0.00320 0.00027 -0.01711 -0.01717 1.93246 A33 1.92354 -0.00218 0.00566 0.00029 0.00613 1.92967 A34 1.70047 -0.00842 -0.01757 0.06864 0.05067 1.75114 A35 1.83198 0.00266 0.03080 -0.09685 -0.06555 1.76642 A36 1.83015 -0.00119 -0.00849 -0.02718 -0.03685 1.79330 A37 3.06919 -0.00489 -0.00149 -0.00766 -0.00906 3.06013 A38 1.80043 -0.00305 -0.00672 0.00643 -0.00296 1.79747 A39 1.83880 -0.00338 0.00188 -0.00585 -0.00684 1.83196 A40 3.65010 -0.00523 -0.01730 0.05154 0.03350 3.68360 A41 3.96296 -0.00180 0.02705 -0.11169 -0.08509 3.87787 D1 0.09256 -0.00072 -0.00468 0.00380 -0.00105 0.09151 D2 -2.59395 -0.00616 -0.01298 -0.06949 -0.08088 -2.67483 D3 2.97151 0.00056 -0.00717 0.03600 0.02852 3.00002 D4 0.28500 -0.00488 -0.01547 -0.03730 -0.05131 0.23369 D5 -0.63243 -0.00221 -0.01081 0.03123 0.02074 -0.61170 D6 2.90847 -0.00078 0.00695 -0.00718 -0.00018 2.90829 D7 2.78126 -0.00356 -0.00781 -0.00462 -0.01177 2.76949 D8 0.03898 -0.00214 0.00995 -0.04303 -0.03269 0.00629 D9 0.56045 0.00292 0.01437 -0.03018 -0.01604 0.54441 D10 -2.93483 0.00024 -0.00685 -0.00295 -0.01044 -2.94527 D11 -3.05952 0.00566 0.01867 0.02221 0.04270 -3.01682 D12 -0.27161 0.00298 -0.00256 0.04945 0.04830 -0.22331 D13 1.47382 -0.00379 -0.04992 0.04996 0.00021 1.47403 D14 -1.19613 -0.00768 -0.05666 -0.01406 -0.07018 -1.26631 D15 -0.64834 -0.00097 -0.00729 0.02476 0.01753 -0.63081 D16 1.48159 -0.00177 0.00314 0.00500 0.00803 1.48962 D17 -2.80189 -0.00132 0.00263 0.00649 0.00897 -2.79292 D18 2.82900 0.00142 0.01286 -0.00302 0.01025 2.83925 D19 -1.32425 0.00062 0.02329 -0.02277 0.00075 -1.32350 D20 0.67545 0.00107 0.02278 -0.02128 0.00170 0.67714 D21 0.12035 0.00102 -0.00542 0.01548 0.00983 0.13017 D22 2.19284 0.00047 0.00385 0.00187 0.00554 2.19838 D23 -2.07638 0.00070 0.00356 0.00255 0.00602 -2.07035 D24 -1.99425 0.00125 -0.01587 0.03380 0.01785 -1.97641 D25 0.07824 0.00070 -0.00660 0.02019 0.01356 0.09180 D26 2.09221 0.00093 -0.00689 0.02087 0.01404 2.10625 D27 2.28068 0.00089 -0.01484 0.02910 0.01421 2.29490 D28 -1.93001 0.00034 -0.00556 0.01549 0.00993 -1.92008 D29 0.08396 0.00057 -0.00586 0.01617 0.01041 0.09437 D30 0.49548 0.00118 0.01444 -0.03928 -0.02495 0.47053 D31 -3.02115 -0.00061 -0.00269 -0.00418 -0.00667 -3.02782 D32 -1.60013 0.00140 0.00520 -0.02547 -0.02041 -1.62054 D33 1.16643 -0.00039 -0.01194 0.00962 -0.00213 1.16430 D34 2.68328 0.00116 0.00419 -0.02341 -0.01945 2.66383 D35 -0.83334 -0.00062 -0.01295 0.01169 -0.00117 -0.83451 D36 -1.02092 -0.01108 -0.02315 0.06920 0.04633 -0.97458 D37 0.16462 -0.00265 -0.00413 -0.02571 -0.02925 0.13538 D38 -2.55540 0.00313 0.05703 0.04694 0.10414 -2.45126 D39 2.77699 0.00190 0.01742 0.06799 0.08635 2.86334 D40 0.05697 0.00768 0.07857 0.14064 0.21973 0.27671 D41 0.27034 -0.00458 -0.04768 -0.10853 -0.15752 0.11282 D42 3.02372 -0.00242 -0.03240 -0.04716 -0.07863 2.94509 D43 -0.36012 -0.00694 -0.07663 -0.11145 -0.18670 -0.54683 D44 3.09979 -0.00199 -0.03380 -0.05080 -0.08241 3.01738 D45 2.07890 -0.00885 0.04597 -0.18465 -0.13973 1.93917 D46 0.20072 -0.00547 0.05487 -0.15650 -0.10034 0.10038 D47 2.59529 0.00159 0.04657 0.01035 0.05677 2.65207 D48 -1.36767 0.00338 0.01952 0.12204 0.14187 -1.22580 D49 0.51204 0.00323 0.04477 0.03552 0.07927 0.59131 D50 -2.59157 -0.00043 0.00341 0.09175 0.09400 -2.49757 D51 1.29085 -0.00714 -0.01077 0.08952 0.07955 1.37040 D52 -0.49090 0.00153 0.00169 0.05577 0.05606 -0.43484 Item Value Threshold Converged? Maximum Force 0.019174 0.000450 NO RMS Force 0.004430 0.000300 NO Maximum Displacement 0.207141 0.001800 NO RMS Displacement 0.055688 0.001200 NO Predicted change in Energy=-6.239389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706488 1.286188 2.404300 2 6 0 0.731998 1.266748 2.501120 3 6 0 1.426488 2.427901 2.205778 4 6 0 0.799021 3.781823 2.479462 5 6 0 -0.730958 3.792408 2.216823 6 6 0 -1.302869 2.419931 1.919829 7 1 0 -1.253800 0.351395 2.502675 8 1 0 1.172257 0.225111 2.435573 9 1 0 2.512294 2.427359 2.084951 10 1 0 0.999534 4.052320 3.537950 11 1 0 -1.250129 4.161987 3.129424 12 1 0 -2.352166 2.416832 1.622973 13 1 0 1.298694 4.572222 1.880169 14 1 0 -0.984884 4.517422 1.419068 15 6 0 -0.355866 2.217343 -0.055555 16 6 0 0.929906 2.630072 0.070781 17 6 0 1.021024 0.397756 -0.242191 18 1 0 -1.283901 2.687676 -0.290270 19 1 0 1.400258 3.589537 0.073307 20 1 0 1.250510 -0.345653 -0.995811 21 1 0 1.137289 0.314513 0.886068 22 8 0 1.765526 1.639118 -0.492925 23 8 0 -0.376688 0.830298 -0.353759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441872 0.000000 3 C 2.427449 1.384854 0.000000 4 C 2.915545 2.516061 1.517143 0.000000 5 C 2.513342 2.932580 2.552758 1.552394 0.000000 6 C 1.369582 2.410065 2.744307 2.566297 1.516239 7 H 1.087688 2.186612 3.403524 3.997806 3.492227 8 H 2.157903 1.132754 2.229288 3.576512 4.049159 9 H 3.429987 2.165563 1.092507 2.219351 3.521282 10 H 3.441971 2.984293 2.143761 1.110752 2.192608 11 H 3.015224 3.564548 3.320310 2.183114 1.113089 12 H 2.144081 3.406744 3.823351 3.539315 2.207529 13 H 3.885034 3.410701 2.172663 1.110655 2.200212 14 H 3.389552 3.832154 3.286294 2.201785 1.107491 15 C 2.653465 2.936608 2.886996 3.194945 2.790202 16 C 3.151051 2.793630 2.201290 2.673090 2.952116 17 C 3.282914 2.892134 3.206001 4.348401 4.543111 18 H 3.091647 3.724882 3.693771 3.634162 2.794941 19 H 3.895809 3.425813 2.428480 2.487578 3.029505 20 H 4.248941 3.885514 4.239545 5.414557 5.600963 21 H 2.578506 1.918178 2.508322 3.830871 4.166174 22 O 3.824830 3.189223 2.831982 3.789512 4.267531 23 O 2.814870 3.093543 3.514969 4.256869 3.937956 6 7 8 9 10 6 C 0.000000 7 H 2.149641 0.000000 8 H 3.348055 2.430269 0.000000 9 H 3.818741 4.320600 2.601640 0.000000 10 H 3.253316 4.454903 3.986552 2.653328 0.000000 11 H 2.121476 3.861793 4.674225 4.272667 2.289083 12 H 1.090485 2.499262 4.229127 4.886358 4.192356 13 H 3.376693 4.971732 4.384271 2.472892 1.762961 14 H 2.179758 4.313038 4.910242 4.128197 2.940050 15 C 2.200000 3.291290 3.536929 3.584998 4.256469 16 C 2.906617 3.984351 3.381540 2.569421 3.748186 17 C 3.763509 3.565286 2.687583 3.429105 5.257924 18 H 2.226339 3.641381 4.418954 4.485591 4.661716 19 H 3.476279 4.840601 4.117238 2.575653 3.518309 20 H 4.761213 4.358537 3.479410 4.332757 6.321404 21 H 3.384644 2.886535 1.552476 2.791429 4.585047 22 O 3.980715 4.443892 3.305675 2.797218 4.760067 23 O 2.924713 3.026200 3.247438 4.104159 5.236489 11 12 13 14 15 11 H 0.000000 12 H 2.555279 0.000000 13 H 2.868000 4.247426 0.000000 14 H 1.766920 2.514660 2.330310 0.000000 15 C 3.837374 2.615811 3.468436 2.803665 0.000000 16 C 4.056429 3.636862 2.679894 3.007721 1.356287 17 C 5.540339 4.351312 4.691234 4.873920 2.289444 18 H 3.724116 2.207950 3.864209 2.521749 1.066561 19 H 4.085597 4.225800 2.059304 2.891530 2.232374 20 H 6.602240 5.241051 5.697286 5.871807 3.167566 21 H 5.053263 4.139935 4.375199 4.738369 2.595559 22 O 5.346069 4.694384 3.801658 4.416458 2.241860 23 O 4.898532 3.213576 4.668975 4.136146 1.418892 16 17 18 19 20 16 C 0.000000 17 C 2.255989 0.000000 18 H 2.243795 3.249419 0.000000 19 H 1.068555 3.229678 2.854864 0.000000 20 H 3.177317 1.083173 4.015235 4.080583 0.000000 21 H 2.463638 1.137284 3.588569 3.384599 1.997525 22 O 1.413511 1.469057 3.231028 2.063534 2.111268 23 O 2.264202 1.467358 2.068071 3.309581 2.107810 21 22 23 21 H 0.000000 22 O 2.012680 0.000000 23 O 2.023692 2.294044 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760793 1.263385 1.042794 2 6 0 0.431113 -0.028220 1.592397 3 6 0 0.717201 -1.155197 0.840136 4 6 0 1.906237 -1.160968 -0.102139 5 6 0 2.130722 0.214959 -0.785042 6 6 0 1.238893 1.313222 -0.239661 7 1 0 0.422412 2.158141 1.560458 8 1 0 -0.363041 0.016579 2.398899 9 1 0 0.330962 -2.138739 1.117692 10 1 0 2.810377 -1.443511 0.477922 11 1 0 3.180132 0.539235 -0.604621 12 1 0 1.298820 2.259726 -0.777897 13 1 0 1.794070 -1.957773 -0.867696 14 1 0 2.034771 0.125041 -1.884699 15 6 0 -0.626019 0.516622 -1.092615 16 6 0 -0.632601 -0.820626 -0.866256 17 6 0 -2.232702 0.044114 0.468430 18 1 0 -0.268124 1.152507 -1.870506 19 1 0 -0.182597 -1.654938 -1.359441 20 1 0 -3.308192 0.143304 0.550570 21 1 0 -1.465511 -0.010540 1.306193 22 8 0 -1.878500 -1.161688 -0.292300 23 8 0 -1.677238 1.122591 -0.357091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9286627 1.1097519 1.0225209 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2878622544 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999388 -0.029227 -0.001171 -0.019204 Ang= -4.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.207281992444E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0006 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 0.004838987 0.004110458 -0.000144576 2 6 0.000964712 0.005379344 -0.003498467 3 6 -0.005557470 -0.011230102 0.025460448 4 6 -0.002704971 -0.003965570 -0.000762892 5 6 0.002949928 -0.003228914 0.000338725 6 6 -0.005018155 0.003629479 0.024978859 7 1 0.000762526 0.000567935 -0.000355482 8 1 0.000025508 0.020572975 0.009663377 9 1 -0.002669920 -0.000704339 -0.000763107 10 1 -0.000829141 -0.001252571 -0.000390026 11 1 0.000757598 0.000312666 -0.000740451 12 1 0.000524261 -0.000040713 0.000328692 13 1 -0.001350994 -0.001242309 0.001553407 14 1 0.000946065 -0.001644583 0.000652200 15 6 -0.021490663 -0.009611037 -0.018326331 16 6 0.017217574 0.014813440 -0.026391118 17 6 0.000330721 0.021726385 0.005647076 18 1 -0.003153220 0.001106520 -0.000877803 19 1 0.001390311 0.002068639 -0.000906855 20 1 0.000223673 0.000711820 0.002507043 21 1 0.008138138 -0.029181834 -0.016991274 22 8 0.008614817 -0.014221307 0.005635676 23 8 -0.004910286 0.001323619 -0.006617122 ------------------------------------------------------------------- Cartesian Forces: Max 0.029181834 RMS 0.009592575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.030825487 RMS 0.005557938 Search for a local minimum. Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.42D-03 DEPred=-6.24D-03 R= 2.27D-01 Trust test= 2.27D-01 RLast= 5.36D-01 DXMaxT set to 2.47D+00 ITU= 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00634 0.01141 0.01434 0.01677 Eigenvalues --- 0.02133 0.02203 0.02217 0.02269 0.02349 Eigenvalues --- 0.02703 0.03787 0.04420 0.04684 0.05014 Eigenvalues --- 0.06001 0.06649 0.06905 0.06959 0.09924 Eigenvalues --- 0.10144 0.10332 0.11218 0.12517 0.13641 Eigenvalues --- 0.14582 0.14908 0.14967 0.15512 0.15995 Eigenvalues --- 0.16361 0.20090 0.20485 0.21174 0.22793 Eigenvalues --- 0.24409 0.26437 0.28305 0.28973 0.29728 Eigenvalues --- 0.31535 0.31644 0.33071 0.33706 0.33759 Eigenvalues --- 0.33782 0.36466 0.36842 0.37219 0.37227 Eigenvalues --- 0.37237 0.39358 0.40302 0.42460 0.45249 Eigenvalues --- 0.45938 0.48141 0.53352 0.79783 1.37246 Eigenvalues --- 2.618991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63631321D-03 EMin= 1.82203056D-04 Quartic linear search produced a step of -0.42297. Iteration 1 RMS(Cart)= 0.03416312 RMS(Int)= 0.01646819 Iteration 2 RMS(Cart)= 0.02438726 RMS(Int)= 0.00110790 Iteration 3 RMS(Cart)= 0.00049726 RMS(Int)= 0.00037029 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.00037029 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037029 Iteration 1 RMS(Cart)= 0.00018962 RMS(Int)= 0.00002246 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00002327 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002340 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72474 -0.00825 0.00316 -0.01591 -0.01299 2.71176 R2 2.58814 -0.00567 0.01143 -0.01817 -0.00667 2.58146 R3 2.05543 -0.00090 0.00101 -0.00339 -0.00238 2.05305 R4 2.61699 -0.01772 -0.00390 -0.01421 -0.01838 2.59861 R5 2.14060 -0.00833 -0.00127 -0.02015 -0.02167 2.11892 R6 2.86699 -0.00597 -0.00454 -0.00490 -0.00965 2.85734 R7 2.06454 -0.00257 -0.00270 -0.00176 -0.00446 2.06008 R8 4.15984 0.02493 0.00000 0.00000 0.00000 4.15984 R9 2.93360 -0.00864 -0.00928 -0.00289 -0.01209 2.92151 R10 2.09902 -0.00083 -0.00320 0.00219 -0.00101 2.09801 R11 2.09883 -0.00233 -0.00041 -0.00369 -0.00410 2.09473 R12 2.86528 -0.00692 -0.00360 -0.00466 -0.00801 2.85726 R13 2.10343 -0.00086 -0.00295 0.00194 -0.00101 2.10243 R14 2.09285 -0.00176 0.00008 -0.00286 -0.00278 2.09007 R15 2.06072 -0.00059 0.00084 -0.00246 -0.00162 2.05910 R16 4.15740 0.02579 0.00000 0.00000 0.00000 4.15740 R17 2.93375 0.00831 -0.02624 0.06202 0.03615 2.96990 R18 2.56301 0.03083 0.03160 0.00663 0.03839 2.60140 R19 2.01551 0.00342 0.00302 0.00132 0.00434 2.01985 R20 2.68132 0.00156 0.00327 -0.00631 -0.00314 2.67818 R21 2.01928 0.00247 0.00321 -0.00266 0.00055 2.01983 R22 2.67115 0.00781 0.02149 -0.00614 0.01563 2.68678 R23 2.04690 -0.00219 -0.00205 -0.00005 -0.00210 2.04480 R24 2.14916 -0.00588 -0.01985 -0.00443 -0.02388 2.12528 R25 2.77612 -0.00488 -0.00972 -0.00221 -0.01189 2.76422 R26 2.77290 0.01077 0.00204 0.00323 0.00519 2.77810 A1 2.05934 -0.00022 -0.00497 -0.00087 -0.00626 2.05308 A2 2.07641 -0.00037 -0.00166 0.00186 0.00046 2.07687 A3 2.12271 0.00050 0.00361 0.00127 0.00523 2.12794 A4 2.06541 0.00051 -0.00619 0.00165 -0.00442 2.06099 A5 1.97824 0.00082 0.01970 -0.00116 0.01946 1.99770 A6 2.16974 -0.00110 -0.02525 0.01082 -0.01448 2.15526 A7 2.09714 0.00111 0.00567 -0.01272 -0.00736 2.08979 A8 2.11950 -0.00136 -0.00506 0.00273 -0.00242 2.11708 A9 2.01689 -0.00009 -0.00124 0.00254 0.00140 2.01828 A10 1.96403 0.00020 -0.00019 -0.00532 -0.00596 1.95807 A11 1.89080 -0.00039 0.00138 -0.00241 -0.00089 1.88992 A12 1.93016 0.00049 0.00031 0.00401 0.00446 1.93462 A13 1.91503 0.00031 0.00252 -0.00362 -0.00090 1.91413 A14 1.92544 -0.00095 -0.00285 0.00462 0.00183 1.92727 A15 1.83348 0.00036 -0.00112 0.00309 0.00190 1.83538 A16 1.98091 -0.00210 -0.00205 -0.00462 -0.00661 1.97430 A17 1.89995 0.00017 0.00169 -0.00287 -0.00120 1.89875 A18 1.93082 0.00047 -0.00081 0.00394 0.00311 1.93394 A19 1.86002 0.00117 0.00155 -0.00047 0.00103 1.86105 A20 1.94443 0.00053 0.00048 0.00270 0.00318 1.94761 A21 1.84033 -0.00006 -0.00060 0.00140 0.00081 1.84113 A22 2.11271 -0.00055 0.00021 -0.00444 -0.00445 2.10827 A23 2.10941 0.00032 0.00009 -0.00080 -0.00061 2.10880 A24 2.00296 0.00008 -0.00299 0.00321 0.00024 2.00321 A25 1.56684 0.00489 0.01199 -0.00489 0.00730 1.57414 A26 2.36198 0.00363 0.00170 0.00226 0.00414 2.36612 A27 1.90812 -0.00757 -0.01161 -0.00311 -0.01415 1.89398 A28 1.95203 0.00286 -0.00646 -0.00074 -0.00706 1.94497 A29 2.33332 0.00126 0.00775 0.00353 0.01129 2.34462 A30 1.88593 -0.00050 0.01315 0.00457 0.01902 1.90495 A31 1.95003 0.00020 0.00027 -0.00307 -0.00277 1.94727 A32 1.93246 -0.00060 0.00726 0.00339 0.01030 1.94276 A33 1.92967 -0.00250 -0.00259 -0.00293 -0.00531 1.92436 A34 1.75114 -0.00052 -0.02143 -0.01115 -0.03164 1.71950 A35 1.76642 0.00548 0.02773 0.02948 0.05705 1.82347 A36 1.79330 0.00416 0.01559 -0.00337 0.01236 1.80566 A37 3.06013 -0.00510 0.00383 -0.01662 -0.01339 3.04673 A38 1.79747 0.00169 0.00125 0.00107 0.00315 1.80062 A39 1.83196 0.00378 0.00289 0.00049 0.00378 1.83574 A40 3.68360 -0.00111 -0.01417 -0.00777 -0.02134 3.66226 A41 3.87787 0.00576 0.03599 0.02343 0.05951 3.93738 D1 0.09151 -0.00017 0.00044 -0.00547 -0.00477 0.08674 D2 -2.67483 -0.00048 0.03421 -0.03687 -0.00308 -2.67791 D3 3.00002 -0.00050 -0.01206 0.00521 -0.00670 2.99332 D4 0.23369 -0.00081 0.02170 -0.02619 -0.00501 0.22868 D5 -0.61170 -0.00100 -0.00877 -0.01666 -0.02569 -0.63738 D6 2.90829 -0.00057 0.00008 -0.01097 -0.01100 2.89729 D7 2.76949 -0.00054 0.00498 -0.02771 -0.02296 2.74653 D8 0.00629 -0.00010 0.01383 -0.02203 -0.00828 -0.00198 D9 0.54441 0.00145 0.00679 0.03278 0.03954 0.58395 D10 -2.94527 0.00032 0.00442 0.00795 0.01261 -2.93266 D11 -3.01682 0.00229 -0.01806 0.06482 0.04576 -2.97106 D12 -0.22331 0.00116 -0.02043 0.03998 0.01883 -0.20448 D13 1.47403 0.00154 -0.00009 0.00101 -0.00060 1.47344 D14 -1.26631 0.00078 0.02968 -0.03005 -0.00190 -1.26821 D15 -0.63081 -0.00188 -0.00741 -0.03571 -0.04320 -0.67401 D16 1.48962 -0.00162 -0.00340 -0.04535 -0.04874 1.44088 D17 -2.79292 -0.00114 -0.00380 -0.04087 -0.04457 -2.83749 D18 2.83925 -0.00055 -0.00434 -0.01254 -0.01713 2.82212 D19 -1.32350 -0.00029 -0.00032 -0.02218 -0.02267 -1.34617 D20 0.67714 0.00018 -0.00072 -0.01770 -0.01850 0.65865 D21 0.13017 -0.00020 -0.00416 0.01650 0.01242 0.14260 D22 2.19838 0.00007 -0.00234 0.01107 0.00880 2.20718 D23 -2.07035 0.00035 -0.00255 0.01330 0.01081 -2.05954 D24 -1.97641 -0.00006 -0.00755 0.02560 0.01809 -1.95832 D25 0.09180 0.00021 -0.00574 0.02018 0.01447 0.10627 D26 2.10625 0.00049 -0.00594 0.02240 0.01648 2.12273 D27 2.29490 -0.00014 -0.00601 0.02132 0.01527 2.31017 D28 -1.92008 0.00013 -0.00420 0.01590 0.01165 -1.90843 D29 0.09437 0.00042 -0.00440 0.01812 0.01366 0.10803 D30 0.47053 0.00011 0.01055 0.00838 0.01901 0.48954 D31 -3.02782 -0.00025 0.00282 0.00232 0.00506 -3.02275 D32 -1.62054 0.00036 0.00863 0.01499 0.02370 -1.59684 D33 1.16430 0.00001 0.00090 0.00893 0.00975 1.17405 D34 2.66383 -0.00050 0.00823 0.01223 0.02054 2.68438 D35 -0.83451 -0.00085 0.00049 0.00616 0.00659 -0.82792 D36 -0.97458 0.00685 -0.01960 0.33007 0.30924 -0.66534 D37 0.13538 0.00143 0.01237 -0.01110 0.00138 0.13676 D38 -2.45126 -0.00062 -0.04405 -0.02152 -0.06570 -2.51695 D39 2.86334 -0.00216 -0.03652 -0.01682 -0.05347 2.80987 D40 0.27671 -0.00421 -0.09294 -0.02725 -0.12055 0.15616 D41 0.11282 0.00144 0.06663 0.02980 0.09678 0.20960 D42 2.94509 -0.00037 0.03326 0.02646 0.05962 3.00471 D43 -0.54683 0.00310 0.07897 0.01282 0.09182 -0.45501 D44 3.01738 0.00111 0.03486 0.00319 0.03804 3.05541 D45 1.93917 0.00496 0.05910 -0.32001 -0.26135 1.67782 D46 0.10038 -0.00060 0.04244 -0.32080 -0.27892 -0.17855 D47 2.65207 -0.00176 -0.02401 0.00055 -0.02366 2.62840 D48 -1.22580 -0.00751 -0.06001 -0.02288 -0.08318 -1.30898 D49 0.59131 -0.00087 -0.03353 0.00426 -0.02923 0.56207 D50 -2.49757 -0.00182 -0.03976 -0.02084 -0.06043 -2.55800 D51 1.37040 0.00068 -0.03365 -0.02450 -0.05765 1.31276 D52 -0.43484 -0.00138 -0.02371 -0.02009 -0.04410 -0.47894 Item Value Threshold Converged? Maximum Force 0.030900 0.000450 NO RMS Force 0.004496 0.000300 NO Maximum Displacement 0.117541 0.001800 NO RMS Displacement 0.026694 0.001200 NO Predicted change in Energy=-4.193039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705967 1.295689 2.414046 2 6 0 0.726387 1.278346 2.499413 3 6 0 1.407957 2.429169 2.179977 4 6 0 0.791564 3.775431 2.486399 5 6 0 -0.732646 3.792070 2.228313 6 6 0 -1.297646 2.423766 1.920639 7 1 0 -1.251555 0.362900 2.526140 8 1 0 1.182142 0.255115 2.448763 9 1 0 2.488891 2.426471 2.038574 10 1 0 0.992960 4.016469 3.551256 11 1 0 -1.247806 4.150030 3.147148 12 1 0 -2.345095 2.419207 1.620447 13 1 0 1.290629 4.578614 1.907979 14 1 0 -0.989812 4.525010 1.440948 15 6 0 -0.365870 2.218793 -0.061728 16 6 0 0.941607 2.637639 0.038777 17 6 0 1.014530 0.395303 -0.235664 18 1 0 -1.301582 2.684714 -0.284923 19 1 0 1.423553 3.591565 0.025102 20 1 0 1.260124 -0.362655 -0.967816 21 1 0 1.139226 0.307958 0.878633 22 8 0 1.798399 1.612136 -0.446725 23 8 0 -0.372939 0.846565 -0.415959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435000 0.000000 3 C 2.410029 1.375126 0.000000 4 C 2.897751 2.497970 1.512037 0.000000 5 C 2.503423 2.919089 2.538113 1.545996 0.000000 6 C 1.366050 2.396596 2.718009 2.551839 1.511999 7 H 1.086428 2.179681 3.385602 3.977598 3.480973 8 H 2.156144 1.121285 2.202215 3.542118 4.028035 9 H 3.409805 2.153366 1.090147 2.213856 3.504164 10 H 3.403270 2.945293 2.138258 1.110216 2.185921 11 H 2.996380 3.544513 3.309058 2.176223 1.112557 12 H 2.139821 3.392366 3.794545 3.525316 2.203235 13 H 3.875577 3.399991 2.169762 1.108484 2.194290 14 H 3.384672 3.821847 3.269252 2.197302 1.106019 15 C 2.664065 2.938861 2.866349 3.202456 2.802501 16 C 3.187042 2.819349 2.201290 2.703320 2.988295 17 C 3.285082 2.888500 3.182250 4.345642 4.545529 18 H 3.093313 3.720626 3.671871 3.640213 2.804689 19 H 3.938649 3.458214 2.448448 2.547783 3.089261 20 H 4.248836 3.872910 4.210075 5.410628 5.607861 21 H 2.595735 1.933653 2.503047 3.837857 4.179064 22 O 3.815233 3.152833 2.778408 3.781108 4.279501 23 O 2.884709 3.145527 3.523508 4.284624 3.974615 6 7 8 9 10 6 C 0.000000 7 H 2.148470 0.000000 8 H 3.336362 2.437311 0.000000 9 H 3.788374 4.299650 2.567224 0.000000 10 H 3.231484 4.408773 3.924164 2.655957 0.000000 11 H 2.118205 3.837710 4.643572 4.261749 2.280828 12 H 1.089627 2.498901 4.220285 4.852042 4.173953 13 H 3.367892 4.961559 4.358540 2.466700 1.762094 14 H 2.177175 4.309212 4.895414 4.106385 2.939966 15 C 2.200000 3.305425 3.543295 3.550220 4.258135 16 C 2.932815 4.021365 3.397398 2.537296 3.773767 17 C 3.756390 3.572639 2.693305 3.386967 5.239663 18 H 2.220949 3.646286 4.420959 4.453428 4.664200 19 H 3.515926 4.882179 4.130898 2.558606 3.577669 20 H 4.759149 4.363793 3.472856 4.281060 6.298421 21 H 3.391278 2.903986 1.571605 2.766796 4.573550 22 O 3.981036 4.438551 3.256552 2.704928 4.734279 23 O 2.966874 3.108351 3.312812 4.087898 5.258590 11 12 13 14 15 11 H 0.000000 12 H 2.555506 0.000000 13 H 2.857075 4.238420 0.000000 14 H 1.765868 2.510661 2.328390 0.000000 15 C 3.847645 2.605227 3.491775 2.822406 0.000000 16 C 4.091800 3.654012 2.717189 3.042800 1.376600 17 C 5.537107 4.339172 4.708665 4.887013 2.293659 18 H 3.732178 2.188572 3.887831 2.542149 1.068857 19 H 4.146711 4.257024 2.130061 2.949622 2.257006 20 H 6.602042 5.237887 5.717278 5.895220 3.182565 21 H 5.060198 4.141033 4.395564 4.757365 2.607849 22 O 5.351280 4.700330 3.821316 4.452220 2.280420 23 O 4.937004 3.241844 4.700674 4.166485 1.417230 16 17 18 19 20 16 C 0.000000 17 C 2.260245 0.000000 18 H 2.266913 3.257024 0.000000 19 H 1.068847 3.232861 2.888746 0.000000 20 H 3.180636 1.082064 4.039200 4.080251 0.000000 21 H 2.484316 1.124649 3.600052 3.404619 1.968174 22 O 1.421781 1.462764 3.284278 2.069123 2.112125 23 O 2.267766 1.470106 2.063575 3.310128 2.105624 21 22 23 21 H 0.000000 22 O 1.972806 0.000000 23 O 2.062209 2.302554 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785239 1.225550 1.079103 2 6 0 0.443916 -0.074645 1.581315 3 6 0 0.701372 -1.164837 0.783713 4 6 0 1.905362 -1.157317 -0.130949 5 6 0 2.141431 0.228630 -0.774009 6 6 0 1.249413 1.307721 -0.203038 7 1 0 0.464003 2.104373 1.631193 8 1 0 -0.330297 -0.070515 2.392400 9 1 0 0.294846 -2.148294 1.020295 10 1 0 2.796168 -1.450149 0.463437 11 1 0 3.189671 0.542883 -0.573461 12 1 0 1.309516 2.267903 -0.714627 13 1 0 1.810650 -1.936056 -0.914105 14 1 0 2.056050 0.170479 -1.875193 15 6 0 -0.624211 0.561111 -1.081733 16 6 0 -0.659519 -0.804087 -0.908479 17 6 0 -2.223819 0.051016 0.480935 18 1 0 -0.256319 1.225816 -1.833583 19 1 0 -0.233927 -1.634480 -1.429779 20 1 0 -3.295503 0.144749 0.597423 21 1 0 -1.470424 -0.037760 1.311206 22 8 0 -1.873542 -1.160590 -0.260008 23 8 0 -1.707650 1.133366 -0.369536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9342056 1.1044243 1.0183856 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0949860915 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011675 -0.001745 0.001777 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.162146121991E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0004 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 0.002453567 -0.001226185 0.000322982 2 6 0.000241694 -0.001126174 -0.001632440 3 6 0.003523210 -0.002445642 0.025212130 4 6 -0.001085299 -0.000861715 -0.002003944 5 6 0.001201131 -0.001202801 -0.000500306 6 6 -0.009896911 0.005146415 0.022380037 7 1 -0.000003599 -0.000150416 -0.000452790 8 1 0.000358313 0.014817528 0.008990682 9 1 -0.000466232 -0.000368288 -0.000812281 10 1 -0.000315829 -0.000858919 0.000169384 11 1 0.000056756 0.000647384 -0.000406891 12 1 -0.000414892 -0.000020904 0.000096061 13 1 -0.000735968 -0.000444173 0.000949912 14 1 0.000656465 -0.001064375 -0.000081762 15 6 0.004442489 -0.001884742 -0.022321995 16 6 0.000000511 0.002260932 -0.021548489 17 6 -0.001746482 0.019142075 0.002489719 18 1 -0.000626981 0.001407092 -0.001278589 19 1 -0.000246250 0.000809428 -0.000361042 20 1 -0.000266962 0.000672769 0.000615745 21 1 0.002322791 -0.029780894 -0.011195755 22 8 0.000321318 -0.001102465 0.000725632 23 8 0.000227161 -0.002365930 0.000644000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029780894 RMS 0.007618279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022800790 RMS 0.003484311 Search for a local minimum. Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.51D-03 DEPred=-4.19D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 4.1584D+00 1.7373D+00 Trust test= 1.08D+00 RLast= 5.79D-01 DXMaxT set to 2.47D+00 ITU= 1 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00652 0.01227 0.01383 0.01615 Eigenvalues --- 0.02143 0.02210 0.02271 0.02296 0.02458 Eigenvalues --- 0.02740 0.03764 0.04406 0.04760 0.05096 Eigenvalues --- 0.05756 0.06662 0.06918 0.06977 0.09849 Eigenvalues --- 0.10088 0.10281 0.11079 0.12445 0.14075 Eigenvalues --- 0.14442 0.14820 0.14887 0.15418 0.15774 Eigenvalues --- 0.16452 0.19925 0.20506 0.21124 0.22474 Eigenvalues --- 0.24341 0.26539 0.28293 0.28966 0.29808 Eigenvalues --- 0.31529 0.31649 0.32975 0.33703 0.33749 Eigenvalues --- 0.33781 0.36614 0.36790 0.37224 0.37227 Eigenvalues --- 0.37239 0.37871 0.39770 0.41767 0.45277 Eigenvalues --- 0.45882 0.47583 0.53078 0.76061 1.33752 Eigenvalues --- 2.052841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.35893181D-03 EMin= 2.69445381D-04 Quartic linear search produced a step of 0.36598. Iteration 1 RMS(Cart)= 0.01756674 RMS(Int)= 0.05920862 Iteration 2 RMS(Cart)= 0.00433930 RMS(Int)= 0.02782579 Iteration 3 RMS(Cart)= 0.00592141 RMS(Int)= 0.00150712 Iteration 4 RMS(Cart)= 0.00071864 RMS(Int)= 0.00148045 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.00148045 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00148045 Iteration 1 RMS(Cart)= 0.00099260 RMS(Int)= 0.00011460 Iteration 2 RMS(Cart)= 0.00007978 RMS(Int)= 0.00011876 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00011944 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71176 -0.00134 -0.00475 0.00479 -0.00078 2.71098 R2 2.58146 0.00090 -0.00244 0.01011 0.00817 2.58963 R3 2.05305 0.00008 -0.00087 0.00049 -0.00038 2.05267 R4 2.59861 -0.00310 -0.00673 0.00060 -0.00696 2.59165 R5 2.11892 -0.00351 -0.00793 -0.00248 -0.01182 2.10710 R6 2.85734 -0.00172 -0.00353 0.00016 -0.00379 2.85355 R7 2.06008 -0.00036 -0.00163 -0.00090 -0.00253 2.05755 R8 4.15984 0.02280 0.00000 0.00000 0.00000 4.15984 R9 2.92151 -0.00229 -0.00442 -0.00089 -0.00552 2.91599 R10 2.09801 -0.00008 -0.00037 0.00056 0.00019 2.09820 R11 2.09473 -0.00115 -0.00150 -0.00330 -0.00480 2.08993 R12 2.85726 -0.00228 -0.00293 -0.00092 -0.00363 2.85363 R13 2.10243 -0.00015 -0.00037 0.00037 0.00000 2.10243 R14 2.09007 -0.00080 -0.00102 -0.00240 -0.00341 2.08666 R15 2.05910 0.00037 -0.00059 0.00107 0.00048 2.05957 R16 4.15740 0.02252 0.00000 0.00000 0.00000 4.15740 R17 2.96990 0.00939 0.01323 0.07282 0.08708 3.05699 R18 2.60140 0.00470 0.01405 0.00294 0.01693 2.61832 R19 2.01985 0.00143 0.00159 0.00240 0.00399 2.02384 R20 2.67818 0.00157 -0.00115 0.00677 0.00558 2.68376 R21 2.01983 0.00062 0.00020 0.00211 0.00231 2.02214 R22 2.68678 -0.00001 0.00572 0.00142 0.00795 2.69473 R23 2.04480 -0.00095 -0.00077 -0.00039 -0.00116 2.04365 R24 2.12528 0.00033 -0.00874 -0.01428 -0.02178 2.10350 R25 2.76422 -0.00044 -0.00435 -0.00396 -0.00813 2.75610 R26 2.77810 0.00087 0.00190 -0.00783 -0.00514 2.77296 A1 2.05308 -0.00013 -0.00229 0.00161 -0.00204 2.05104 A2 2.07687 0.00010 0.00017 -0.00133 -0.00050 2.07637 A3 2.12794 0.00007 0.00191 -0.00084 0.00148 2.12942 A4 2.06099 0.00024 -0.00162 -0.00385 -0.00476 2.05622 A5 1.99770 -0.00041 0.00712 0.00805 0.01560 2.01330 A6 2.15526 0.00052 -0.00530 -0.00432 -0.01111 2.14415 A7 2.08979 0.00005 -0.00269 -0.00161 -0.00411 2.08567 A8 2.11708 -0.00033 -0.00089 0.00068 -0.00049 2.11659 A9 2.01828 0.00043 0.00051 0.00312 0.00369 2.02197 A10 1.95807 0.00080 -0.00218 0.00254 -0.00053 1.95754 A11 1.88992 -0.00041 -0.00032 -0.00642 -0.00644 1.88347 A12 1.93462 -0.00002 0.00163 0.00551 0.00734 1.94196 A13 1.91413 -0.00030 -0.00033 -0.00635 -0.00628 1.90784 A14 1.92727 -0.00040 0.00067 0.00297 0.00369 1.93095 A15 1.83538 0.00028 0.00069 0.00128 0.00188 1.83726 A16 1.97430 -0.00016 -0.00242 -0.00138 -0.00384 1.97046 A17 1.89875 -0.00021 -0.00044 -0.00421 -0.00449 1.89427 A18 1.93394 0.00009 0.00114 0.00355 0.00455 1.93849 A19 1.86105 0.00029 0.00038 -0.00058 -0.00031 1.86074 A20 1.94761 -0.00005 0.00116 0.00199 0.00325 1.95086 A21 1.84113 0.00006 0.00029 0.00034 0.00064 1.84177 A22 2.10827 -0.00029 -0.00163 -0.00029 -0.00175 2.10652 A23 2.10880 0.00025 -0.00022 0.00291 0.00252 2.11132 A24 2.00321 0.00020 0.00009 0.00034 0.00029 2.00350 A25 1.57414 0.00565 0.00267 0.00970 0.00897 1.58311 A26 2.36612 -0.00021 0.00152 0.00002 0.00185 2.36797 A27 1.89398 -0.00146 -0.00518 0.00449 -0.00270 1.89127 A28 1.94497 0.00154 -0.00258 0.00183 -0.00002 1.94496 A29 2.34462 -0.00058 0.00413 -0.00373 0.00033 2.34495 A30 1.90495 -0.00064 0.00696 -0.00623 0.00087 1.90582 A31 1.94727 0.00065 -0.00101 -0.00341 -0.00480 1.94247 A32 1.94276 -0.00031 0.00377 0.00235 0.00479 1.94755 A33 1.92436 -0.00165 -0.00194 0.00150 0.00065 1.92502 A34 1.71950 0.00137 -0.01158 0.01038 0.00229 1.72178 A35 1.82347 0.00487 0.02088 -0.00493 0.01422 1.83769 A36 1.80566 -0.00013 0.00452 0.01378 0.01747 1.82313 A37 3.04673 -0.01024 -0.00490 -0.02839 -0.03394 3.01279 A38 1.80062 0.00110 0.00115 0.00017 0.00053 1.80115 A39 1.83574 0.00086 0.00138 0.00149 0.00302 1.83876 A40 3.66226 0.00105 -0.00781 0.01272 0.00708 3.66933 A41 3.93738 0.00334 0.02178 0.01185 0.03329 3.97067 D1 0.08674 -0.00001 -0.00175 -0.00029 -0.00106 0.08568 D2 -2.67791 -0.00101 -0.00113 0.00092 0.00207 -2.67583 D3 2.99332 0.00018 -0.00245 -0.00296 -0.00564 2.98768 D4 0.22868 -0.00082 -0.00183 -0.00175 -0.00251 0.22617 D5 -0.63738 0.00056 -0.00940 0.00327 -0.00704 -0.64442 D6 2.89729 0.00006 -0.00403 -0.00567 -0.01031 2.88698 D7 2.74653 0.00036 -0.00840 0.00607 -0.00201 2.74452 D8 -0.00198 -0.00015 -0.00303 -0.00287 -0.00528 -0.00726 D9 0.58395 -0.00062 0.01447 0.00452 0.01870 0.60265 D10 -2.93266 -0.00007 0.00461 0.01197 0.01663 -2.91603 D11 -2.97106 0.00026 0.01675 0.00604 0.02160 -2.94946 D12 -0.20448 0.00080 0.00689 0.01349 0.01953 -0.18495 D13 1.47344 0.00117 -0.00022 -0.02010 -0.02881 1.44463 D14 -1.26821 0.00020 -0.00069 -0.01915 -0.02747 -1.29568 D15 -0.67401 0.00014 -0.01581 -0.01425 -0.03034 -0.70436 D16 1.44088 -0.00001 -0.01784 -0.02494 -0.04282 1.39806 D17 -2.83749 0.00009 -0.01631 -0.02411 -0.04032 -2.87781 D18 2.82212 -0.00022 -0.00627 -0.02086 -0.02762 2.79450 D19 -1.34617 -0.00037 -0.00830 -0.03155 -0.04011 -1.38627 D20 0.65865 -0.00027 -0.00677 -0.03072 -0.03761 0.62104 D21 0.14260 0.00006 0.00455 0.01425 0.01901 0.16161 D22 2.20718 0.00018 0.00322 0.00987 0.01332 2.22050 D23 -2.05954 0.00018 0.00396 0.00981 0.01399 -2.04555 D24 -1.95832 0.00025 0.00662 0.02503 0.03169 -1.92662 D25 0.10627 0.00037 0.00529 0.02065 0.02600 0.13227 D26 2.12273 0.00038 0.00603 0.02059 0.02668 2.14941 D27 2.31017 0.00032 0.00559 0.02549 0.03098 2.34115 D28 -1.90843 0.00044 0.00426 0.02110 0.02529 -1.88314 D29 0.10803 0.00044 0.00500 0.02104 0.02597 0.13400 D30 0.48954 -0.00073 0.00696 -0.01147 -0.00410 0.48544 D31 -3.02275 -0.00023 0.00185 -0.00248 -0.00051 -3.02326 D32 -1.59684 -0.00056 0.00867 -0.00509 0.00385 -1.59299 D33 1.17405 -0.00006 0.00357 0.00390 0.00745 1.18150 D34 2.68438 -0.00077 0.00752 -0.00618 0.00161 2.68598 D35 -0.82792 -0.00027 0.00241 0.00282 0.00520 -0.82272 D36 -0.66534 0.00436 0.11318 0.41833 0.52454 -0.14080 D37 0.13676 -0.00022 0.00051 0.00164 0.00319 0.13994 D38 -2.51695 0.00113 -0.02404 0.03836 0.01395 -2.50301 D39 2.80987 -0.00029 -0.01957 0.02050 0.00035 2.81022 D40 0.15616 0.00106 -0.04412 0.05721 0.01111 0.16727 D41 0.20960 -0.00090 0.03542 -0.06760 -0.03059 0.17901 D42 3.00471 -0.00125 0.02182 -0.05440 -0.03192 2.97279 D43 -0.45501 -0.00111 0.03360 -0.02199 0.01310 -0.44191 D44 3.05541 0.00019 0.01392 0.00564 0.02005 3.07546 D45 1.67782 0.00160 -0.09565 -0.40322 -0.50181 1.17601 D46 -0.17855 0.00018 -0.10208 -0.41991 -0.52451 -0.70305 D47 2.62840 -0.00147 -0.00866 -0.00470 -0.01377 2.61463 D48 -1.30898 -0.00481 -0.03044 -0.01656 -0.04706 -1.35604 D49 0.56207 0.00070 -0.01070 -0.01549 -0.02715 0.53492 D50 -2.55800 0.00142 -0.02212 0.03941 0.01766 -2.54034 D51 1.31276 0.00310 -0.02110 0.06459 0.04624 1.35900 D52 -0.47894 0.00020 -0.01614 0.05053 0.03350 -0.44545 Item Value Threshold Converged? Maximum Force 0.011684 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.099319 0.001800 NO RMS Displacement 0.021091 0.001200 NO Predicted change in Energy=-2.830770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694114 1.298189 2.425682 2 6 0 0.737667 1.283252 2.514120 3 6 0 1.411326 2.430621 2.181587 4 6 0 0.794063 3.772642 2.494907 5 6 0 -0.724019 3.793660 2.219117 6 6 0 -1.285259 2.424796 1.916536 7 1 0 -1.238182 0.365369 2.542859 8 1 0 1.207912 0.272971 2.475432 9 1 0 2.488973 2.428403 2.026090 10 1 0 0.975230 3.989584 3.568647 11 1 0 -1.244531 4.155905 3.133245 12 1 0 -2.329272 2.417825 1.603773 13 1 0 1.301626 4.586118 1.943769 14 1 0 -0.973714 4.522738 1.428305 15 6 0 -0.389501 2.220347 -0.082418 16 6 0 0.924238 2.641721 0.045267 17 6 0 1.002286 0.400449 -0.239152 18 1 0 -1.321126 2.682942 -0.337481 19 1 0 1.408680 3.595735 0.030417 20 1 0 1.254639 -0.352740 -0.973019 21 1 0 1.132023 0.277540 0.859531 22 8 0 1.794219 1.611838 -0.419407 23 8 0 -0.386113 0.840402 -0.418071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434588 0.000000 3 C 2.403095 1.371441 0.000000 4 C 2.888318 2.490103 1.510034 0.000000 5 C 2.504184 2.919880 2.533570 1.543073 0.000000 6 C 1.370373 2.398428 2.709586 2.544559 1.510078 7 H 1.086229 2.178833 3.378709 3.967597 3.481716 8 H 2.161308 1.115031 2.187047 3.524109 4.024090 9 H 3.401338 2.148632 1.088810 2.213478 3.496355 10 H 3.367000 2.914224 2.131779 1.110317 2.178776 11 H 2.995019 3.544652 3.306937 2.170307 1.112557 12 H 2.145428 3.394423 3.784985 3.519215 2.201911 13 H 3.876299 3.398864 2.171350 1.105946 2.192497 14 H 3.386835 3.821268 3.260798 2.196661 1.104213 15 C 2.689560 2.981722 2.900502 3.233118 2.807897 16 C 3.176557 2.824089 2.201290 2.701234 2.961307 17 C 3.284060 2.903424 3.185732 4.346276 4.531787 18 H 3.153689 3.785418 3.725005 3.699175 2.850689 19 H 3.929091 3.459280 2.446432 2.546127 3.062350 20 H 4.251397 3.886369 4.209892 5.409012 5.594413 21 H 2.613299 1.976015 2.541968 3.873552 4.201960 22 O 3.792718 3.135259 2.753576 3.763324 4.250138 23 O 2.896785 3.171237 3.538051 4.298405 3.973748 6 7 8 9 10 6 C 0.000000 7 H 2.153075 0.000000 8 H 3.340451 2.448767 0.000000 9 H 3.775823 4.291252 2.547334 0.000000 10 H 3.207467 4.368795 3.881040 2.666118 0.000000 11 H 2.116312 3.836242 4.639436 4.260176 2.268166 12 H 1.089878 2.506977 4.227513 4.836729 4.153420 13 H 3.371057 4.962283 4.346802 2.464205 1.761425 14 H 2.176417 4.312295 4.890448 4.090695 2.943417 15 C 2.200000 3.324648 3.589791 3.574172 4.280534 16 C 2.903546 4.011957 3.405458 2.533290 3.772737 17 C 3.738694 3.572186 2.725344 3.384399 5.232777 18 H 2.269035 3.697889 4.485140 4.490892 4.715761 19 H 3.490824 4.873757 4.130274 2.551942 3.586373 20 H 4.745030 4.369351 3.505069 4.272352 6.289720 21 H 3.401649 2.908466 1.617688 2.797925 4.598170 22 O 3.949774 4.418615 3.242902 2.670190 4.714763 23 O 2.961276 3.117496 3.351903 4.094117 5.259708 11 12 13 14 15 11 H 0.000000 12 H 2.556731 0.000000 13 H 2.843035 4.242701 0.000000 14 H 1.764860 2.509778 2.333858 0.000000 15 C 3.849409 2.577780 3.544322 2.815065 0.000000 16 C 4.065946 3.614471 2.743613 3.008860 1.385558 17 C 5.524916 4.308765 4.730177 4.866030 2.296446 18 H 3.771130 2.203432 3.962954 2.573624 1.070970 19 H 4.120784 4.223175 2.157136 2.913628 2.266689 20 H 6.590533 5.211555 5.736042 5.873857 3.180746 21 H 5.085223 4.137062 4.446143 4.772770 2.641364 22 O 5.322369 4.663266 3.830612 4.421406 2.291829 23 O 4.933689 3.217450 4.738897 4.161006 1.420184 16 17 18 19 20 16 C 0.000000 17 C 2.260594 0.000000 18 H 2.278125 3.258479 0.000000 19 H 1.070069 3.232286 2.901789 0.000000 20 H 3.180073 1.081451 4.031606 4.076894 0.000000 21 H 2.509094 1.113123 3.638233 3.431383 1.941785 22 O 1.425990 1.458463 3.295353 2.070466 2.111208 23 O 2.275182 1.467386 2.067776 3.318778 2.103241 21 22 23 21 H 0.000000 22 O 1.963298 0.000000 23 O 2.062479 2.312783 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778029 1.177619 1.133407 2 6 0 0.459164 -0.146519 1.583993 3 6 0 0.717650 -1.191280 0.733986 4 6 0 1.920904 -1.129118 -0.176243 5 6 0 2.124433 0.277711 -0.776645 6 6 0 1.223367 1.317875 -0.154974 7 1 0 0.451083 2.027712 1.725303 8 1 0 -0.298993 -0.203692 2.399604 9 1 0 0.315118 -2.185406 0.921569 10 1 0 2.815218 -1.406602 0.420421 11 1 0 3.169730 0.600635 -0.574515 12 1 0 1.257408 2.296646 -0.633181 13 1 0 1.857777 -1.889261 -0.977063 14 1 0 2.028779 0.257510 -1.876522 15 6 0 -0.646597 0.616767 -1.077840 16 6 0 -0.643370 -0.762118 -0.942059 17 6 0 -2.221502 0.011098 0.479884 18 1 0 -0.317231 1.314239 -1.820826 19 1 0 -0.210649 -1.567566 -1.497986 20 1 0 -3.294071 0.078191 0.600838 21 1 0 -1.498355 -0.092291 1.319773 22 8 0 -1.840631 -1.171281 -0.284336 23 8 0 -1.727904 1.138490 -0.319222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9266084 1.1050538 1.0219671 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0092267574 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.020610 -0.001868 -0.005720 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.132259627190E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0004 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 0.001447727 0.000825810 -0.001469991 2 6 -0.002719109 -0.003622440 -0.003226635 3 6 0.005973749 0.001473697 0.022518337 4 6 -0.000272854 0.000022446 -0.000675000 5 6 0.000048634 -0.001147173 0.000242942 6 6 -0.009492225 0.001314784 0.020417693 7 1 -0.000198787 0.000144869 -0.000445440 8 1 -0.000260476 0.011945087 0.008381759 9 1 0.000456839 -0.000111144 -0.000672742 10 1 0.000186196 -0.000260298 0.000555993 11 1 -0.000443323 0.000926274 -0.000352259 12 1 -0.000313564 -0.000399097 0.000872574 13 1 -0.000196980 0.000056351 0.000172100 14 1 0.000503846 -0.000603023 -0.000745473 15 6 0.013418073 -0.002191803 -0.017519182 16 6 -0.004887966 -0.002115300 -0.023236048 17 6 -0.001039704 0.014992751 0.002284678 18 1 0.000881550 0.000788971 0.000379790 19 1 -0.001139302 0.000150097 -0.000411043 20 1 -0.000181623 0.000664053 -0.000974664 21 1 0.000906012 -0.028075555 -0.005776815 22 8 -0.003483674 0.003377237 -0.000361999 23 8 0.000806959 0.001843405 0.000041427 ------------------------------------------------------------------- Cartesian Forces: Max 0.028075555 RMS 0.007076147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020356747 RMS 0.003822630 Search for a local minimum. Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.99D-03 DEPred=-2.83D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-01 DXNew= 4.1584D+00 2.7514D+00 Trust test= 1.06D+00 RLast= 9.17D-01 DXMaxT set to 2.75D+00 ITU= 1 1 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00657 0.01147 0.01343 0.01667 Eigenvalues --- 0.02075 0.02195 0.02259 0.02315 0.02656 Eigenvalues --- 0.02758 0.03743 0.04410 0.04765 0.04918 Eigenvalues --- 0.05553 0.06676 0.06933 0.07059 0.08890 Eigenvalues --- 0.09814 0.10133 0.10270 0.12409 0.13365 Eigenvalues --- 0.14306 0.14758 0.14910 0.15451 0.16023 Eigenvalues --- 0.16388 0.19855 0.20449 0.21107 0.22525 Eigenvalues --- 0.25224 0.26586 0.28437 0.28969 0.29959 Eigenvalues --- 0.31476 0.31560 0.32815 0.33701 0.33744 Eigenvalues --- 0.33787 0.36374 0.36834 0.37225 0.37229 Eigenvalues --- 0.37242 0.38332 0.39663 0.42446 0.45168 Eigenvalues --- 0.46071 0.49621 0.52452 0.80975 1.12319 Eigenvalues --- 1.538431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.33017174D-03 EMin= 4.29506722D-04 Quartic linear search produced a step of 0.63179. Iteration 1 RMS(Cart)= 0.03045240 RMS(Int)= 0.06362601 Iteration 2 RMS(Cart)= 0.00952437 RMS(Int)= 0.03213103 Iteration 3 RMS(Cart)= 0.01559083 RMS(Int)= 0.00343605 Iteration 4 RMS(Cart)= 0.01045986 RMS(Int)= 0.00311788 Iteration 5 RMS(Cart)= 0.00012882 RMS(Int)= 0.00311731 Iteration 6 RMS(Cart)= 0.00000612 RMS(Int)= 0.00311731 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00311731 Iteration 1 RMS(Cart)= 0.00168402 RMS(Int)= 0.00018413 Iteration 2 RMS(Cart)= 0.00011480 RMS(Int)= 0.00018992 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00019074 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00019080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71098 -0.00055 -0.00049 -0.00693 -0.00900 2.70198 R2 2.58963 -0.00177 0.00516 -0.00190 0.00438 2.59401 R3 2.05267 -0.00007 -0.00024 0.00027 0.00004 2.05271 R4 2.59165 0.00188 -0.00440 0.00168 -0.00375 2.58789 R5 2.10710 -0.00109 -0.00747 -0.01733 -0.02745 2.07965 R6 2.85355 -0.00008 -0.00239 -0.00449 -0.00771 2.84585 R7 2.05755 0.00055 -0.00160 -0.00093 -0.00252 2.05503 R8 4.15984 0.01778 0.00000 0.00000 0.00000 4.15984 R9 2.91599 0.00072 -0.00349 -0.00047 -0.00441 2.91157 R10 2.09820 0.00052 0.00012 0.00326 0.00339 2.10158 R11 2.08993 -0.00013 -0.00303 -0.00693 -0.00996 2.07998 R12 2.85363 -0.00030 -0.00229 -0.00487 -0.00681 2.84683 R13 2.10243 0.00022 0.00000 0.00223 0.00224 2.10466 R14 2.08666 0.00002 -0.00216 -0.00384 -0.00600 2.08066 R15 2.05957 0.00005 0.00030 -0.00090 -0.00060 2.05897 R16 4.15740 0.02036 0.00000 0.00000 0.00000 4.15740 R17 3.05699 0.00974 0.05502 0.12862 0.18306 3.24005 R18 2.61832 -0.00537 0.01069 -0.00661 0.00410 2.62243 R19 2.02384 -0.00052 0.00252 0.00249 0.00501 2.02885 R20 2.68376 -0.00059 0.00353 -0.00754 -0.00360 2.68016 R21 2.02214 -0.00038 0.00146 0.00147 0.00293 2.02506 R22 2.69473 -0.00519 0.00503 -0.00670 0.00014 2.69487 R23 2.04365 0.00016 -0.00073 0.00307 0.00234 2.04599 R24 2.10350 0.00595 -0.01376 0.01078 -0.00329 2.10021 R25 2.75610 0.00070 -0.00514 -0.00012 -0.00525 2.75084 R26 2.77296 -0.00096 -0.00325 0.00602 0.00404 2.77700 A1 2.05104 0.00115 -0.00129 0.00022 -0.00355 2.04749 A2 2.07637 -0.00025 -0.00032 0.00492 0.00583 2.08219 A3 2.12942 -0.00080 0.00093 -0.00198 -0.00041 2.12902 A4 2.05622 0.00018 -0.00301 0.00548 0.00360 2.05983 A5 2.01330 -0.00300 0.00986 0.01402 0.02511 2.03841 A6 2.14415 0.00361 -0.00702 -0.00569 -0.01681 2.12734 A7 2.08567 -0.00085 -0.00260 -0.00572 -0.00747 2.07821 A8 2.11659 0.00054 -0.00031 0.00309 0.00200 2.11859 A9 2.02197 0.00057 0.00233 0.00525 0.00769 2.02967 A10 1.95754 0.00015 -0.00033 0.00093 -0.00132 1.95622 A11 1.88347 0.00012 -0.00407 -0.00856 -0.01204 1.87143 A12 1.94196 -0.00027 0.00464 0.00645 0.01151 1.95347 A13 1.90784 -0.00031 -0.00397 -0.00746 -0.01050 1.89735 A14 1.93095 0.00024 0.00233 0.00540 0.00769 1.93864 A15 1.83726 0.00006 0.00119 0.00261 0.00365 1.84091 A16 1.97046 0.00060 -0.00242 0.00052 -0.00198 1.96848 A17 1.89427 -0.00030 -0.00283 -0.00590 -0.00831 1.88596 A18 1.93849 -0.00001 0.00287 0.00476 0.00725 1.94573 A19 1.86074 -0.00010 -0.00019 -0.00099 -0.00138 1.85937 A20 1.95086 -0.00030 0.00205 0.00084 0.00307 1.95392 A21 1.84177 0.00006 0.00040 0.00017 0.00059 1.84236 A22 2.10652 -0.00049 -0.00110 0.00674 0.00600 2.11252 A23 2.11132 -0.00003 0.00159 -0.00192 -0.00075 2.11056 A24 2.00350 0.00055 0.00018 0.00103 0.00089 2.00439 A25 1.58311 0.01131 0.00567 -0.00660 -0.01863 1.56449 A26 2.36797 -0.00204 0.00117 -0.00715 -0.00548 2.36249 A27 1.89127 0.00074 -0.00171 -0.00324 -0.00734 1.88394 A28 1.94496 0.00058 -0.00001 0.01110 0.01208 1.95703 A29 2.34495 -0.00132 0.00021 -0.01001 -0.01008 2.33487 A30 1.90582 0.00070 0.00055 0.00258 0.00515 1.91097 A31 1.94247 0.00087 -0.00303 0.00971 0.00589 1.94836 A32 1.94755 -0.00280 0.00302 -0.00314 -0.00175 1.94580 A33 1.92502 0.00067 0.00041 -0.02080 -0.01785 1.90717 A34 1.72178 0.00737 0.00145 0.00282 0.00809 1.72988 A35 1.83769 0.00053 0.00898 0.03390 0.03712 1.87481 A36 1.82313 -0.00233 0.01104 -0.01575 -0.00529 1.81784 A37 3.01279 -0.01865 -0.02145 -0.04460 -0.06720 2.94559 A38 1.80115 0.00113 0.00033 -0.00135 -0.00177 1.79938 A39 1.83876 -0.00069 0.00191 -0.00296 0.00004 1.83880 A40 3.66933 0.00457 0.00447 -0.00032 0.00635 3.67568 A41 3.97067 0.00033 0.02103 -0.00281 0.01558 3.98625 D1 0.08568 0.00070 -0.00067 -0.00438 -0.00328 0.08239 D2 -2.67583 -0.00218 0.00131 -0.03907 -0.03248 -2.70832 D3 2.98768 0.00100 -0.00356 0.00948 0.00515 2.99284 D4 0.22617 -0.00188 -0.00158 -0.02521 -0.02405 0.20213 D5 -0.64442 0.00036 -0.00445 0.02062 0.01433 -0.63009 D6 2.88698 0.00013 -0.00651 0.00272 -0.00497 2.88201 D7 2.74452 -0.00005 -0.00127 0.00530 0.00476 2.74927 D8 -0.00726 -0.00028 -0.00334 -0.01260 -0.01454 -0.02181 D9 0.60265 -0.00126 0.01181 -0.00158 0.01021 0.61286 D10 -2.91603 -0.00032 0.01051 0.00753 0.01869 -2.89734 D11 -2.94946 0.00024 0.01364 0.04070 0.05100 -2.89846 D12 -0.18495 0.00118 0.01234 0.04981 0.05947 -0.12548 D13 1.44463 -0.00204 -0.01820 -0.00911 -0.04292 1.40171 D14 -1.29568 -0.00415 -0.01736 -0.04874 -0.07875 -1.37443 D15 -0.70436 0.00104 -0.01917 -0.01041 -0.03043 -0.73478 D16 1.39806 0.00082 -0.02706 -0.02477 -0.05200 1.34606 D17 -2.87781 0.00081 -0.02548 -0.02313 -0.04851 -2.92632 D18 2.79450 0.00013 -0.01745 -0.01875 -0.03749 2.75701 D19 -1.38627 -0.00008 -0.02534 -0.03312 -0.05906 -1.44534 D20 0.62104 -0.00009 -0.02376 -0.03147 -0.05557 0.56547 D21 0.16161 0.00043 0.01201 0.02738 0.03983 0.20143 D22 2.22050 0.00047 0.00841 0.02260 0.03155 2.25205 D23 -2.04555 0.00036 0.00884 0.02199 0.03137 -2.01418 D24 -1.92662 0.00039 0.02002 0.04249 0.06251 -1.86411 D25 0.13227 0.00043 0.01643 0.03771 0.05423 0.18650 D26 2.14941 0.00033 0.01685 0.03710 0.05405 2.20346 D27 2.34115 0.00036 0.01957 0.04062 0.05993 2.40108 D28 -1.88314 0.00040 0.01598 0.03583 0.05165 -1.83150 D29 0.13400 0.00030 0.01640 0.03522 0.05147 0.18546 D30 0.48544 -0.00086 -0.00259 -0.03194 -0.03350 0.45194 D31 -3.02326 -0.00075 -0.00032 -0.01582 -0.01574 -3.03901 D32 -1.59299 -0.00077 0.00243 -0.02435 -0.02131 -1.61429 D33 1.18150 -0.00066 0.00470 -0.00822 -0.00355 1.17795 D34 2.68598 -0.00063 0.00101 -0.02442 -0.02279 2.66319 D35 -0.82272 -0.00052 0.00329 -0.00829 -0.00503 -0.82775 D36 -0.14080 0.00842 0.33140 0.21918 0.53636 0.39556 D37 0.13994 0.00062 0.00201 -0.03232 -0.02864 0.11130 D38 -2.50301 -0.00044 0.00881 -0.04199 -0.03400 -2.53701 D39 2.81022 -0.00102 0.00022 -0.02700 -0.02763 2.78259 D40 0.16727 -0.00209 0.00702 -0.03667 -0.03299 0.13428 D41 0.17901 0.00282 -0.01933 0.05668 0.03989 0.21890 D42 2.97279 0.00082 -0.02017 0.05623 0.03682 3.00961 D43 -0.44191 0.00053 0.00827 0.00007 0.01102 -0.43089 D44 3.07546 0.00040 0.01267 -0.00158 0.01187 3.08734 D45 1.17601 0.00385 -0.31704 -0.19180 -0.51380 0.66221 D46 -0.70305 0.00373 -0.33138 -0.18433 -0.52063 -1.22368 D47 2.61463 -0.00145 -0.00870 -0.00507 -0.01348 2.60115 D48 -1.35604 -0.00178 -0.02973 -0.00225 -0.02906 -1.38510 D49 0.53492 0.00058 -0.01715 0.03077 0.01170 0.54662 D50 -2.54034 0.00298 0.01116 -0.02972 -0.01907 -2.55941 D51 1.35900 0.00607 0.02922 -0.04429 -0.01357 1.34543 D52 -0.44545 -0.00133 0.02116 -0.05315 -0.03296 -0.47841 Item Value Threshold Converged? Maximum Force 0.020456 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.145508 0.001800 NO RMS Displacement 0.036708 0.001200 NO Predicted change in Energy=-3.582905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673400 1.298691 2.441457 2 6 0 0.753356 1.293477 2.534986 3 6 0 1.424737 2.436690 2.191886 4 6 0 0.801323 3.772209 2.501156 5 6 0 -0.707550 3.793072 2.190122 6 6 0 -1.266194 2.420713 1.918058 7 1 0 -1.218136 0.368072 2.572403 8 1 0 1.246423 0.309634 2.542051 9 1 0 2.499255 2.433872 2.024538 10 1 0 0.944088 3.958470 3.588221 11 1 0 -1.239971 4.179578 3.088764 12 1 0 -2.306996 2.405717 1.596116 13 1 0 1.322054 4.596871 1.990996 14 1 0 -0.942566 4.501094 1.380333 15 6 0 -0.419357 2.212765 -0.101750 16 6 0 0.892694 2.632936 0.064894 17 6 0 0.983576 0.401007 -0.257156 18 1 0 -1.348257 2.689498 -0.351815 19 1 0 1.367911 3.593359 0.075927 20 1 0 1.254047 -0.333739 -1.004960 21 1 0 1.095004 0.233599 0.835883 22 8 0 1.780205 1.612394 -0.387301 23 8 0 -0.395195 0.850327 -0.495071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429828 0.000000 3 C 2.399897 1.369455 0.000000 4 C 2.880393 2.479427 1.505956 0.000000 5 C 2.507244 2.915673 2.527137 1.540738 0.000000 6 C 1.372692 2.393709 2.704875 2.537946 1.506476 7 H 1.086248 2.178199 3.377684 3.958716 3.483885 8 H 2.161961 1.100506 2.163048 3.491305 4.009514 9 H 3.395320 2.146910 1.087475 2.213885 3.486896 10 H 3.317493 2.871910 2.120516 1.112109 2.170241 11 H 3.006580 3.551000 3.307978 2.162895 1.113741 12 H 2.146798 3.388850 3.779118 3.513978 2.199050 13 H 3.881075 3.395843 2.171930 1.100677 2.192039 14 H 3.384349 3.807647 3.244149 2.197422 1.101038 15 C 2.714401 3.028650 2.951541 3.270634 2.798768 16 C 3.143393 2.813347 2.201290 2.691034 2.902291 17 C 3.291493 2.940334 3.215033 4.359646 4.511672 18 H 3.192515 3.833963 3.771449 3.732613 2.844262 19 H 3.876620 3.422587 2.412134 2.496947 2.969384 20 H 4.272900 3.928071 4.233702 5.418175 5.575570 21 H 2.615252 2.031506 2.607888 3.921880 4.213432 22 O 3.757720 3.113822 2.730939 3.737137 4.193732 23 O 2.983559 3.270595 3.612262 4.352749 3.995944 6 7 8 9 10 6 C 0.000000 7 H 2.154950 0.000000 8 H 3.340549 2.465439 0.000000 9 H 3.766978 4.287969 2.519879 0.000000 10 H 3.168515 4.312546 3.807871 2.681054 0.000000 11 H 2.113019 3.846386 4.632226 4.261676 2.251324 12 H 1.089559 2.508137 4.232628 4.825390 4.116924 13 H 3.382309 4.967226 4.323168 2.462823 1.761119 14 H 2.172986 4.310318 4.869250 4.066268 2.954433 15 C 2.200000 3.345450 3.658745 3.617774 4.303761 16 C 2.853078 3.984070 3.414552 2.541824 3.764773 17 C 3.724545 3.585391 2.813005 3.411151 5.238705 18 H 2.287205 3.735908 4.557475 4.529432 4.731704 19 H 3.421557 4.829338 4.108451 2.534054 3.556563 20 H 4.741588 4.404742 3.604895 4.288131 6.294160 21 H 3.395560 2.895549 1.714560 2.868104 4.633876 22 O 3.904946 4.392975 3.250109 2.647418 4.691262 23 O 3.007980 3.212351 3.494477 4.151371 5.303537 11 12 13 14 15 11 H 0.000000 12 H 2.552082 0.000000 13 H 2.818368 4.257591 0.000000 14 H 1.763678 2.509748 2.347463 0.000000 15 C 3.836815 2.546205 3.618848 2.776107 0.000000 16 C 4.010506 3.554474 2.784109 2.930627 1.387730 17 C 5.515157 4.275669 4.772215 4.816857 2.296702 18 H 3.750954 2.189554 4.032046 2.539055 1.073621 19 H 4.027641 4.150471 2.162551 2.804240 2.265378 20 H 6.583976 5.191459 5.769861 5.821541 3.178168 21 H 5.108653 4.107269 4.519290 4.760213 2.662620 22 O 5.272090 4.611780 3.843605 4.345411 2.297837 23 O 4.964014 3.232226 4.813114 4.140634 1.418281 16 17 18 19 20 16 C 0.000000 17 C 2.256875 0.000000 18 H 2.280068 3.268578 0.000000 19 H 1.071618 3.232610 2.894391 0.000000 20 H 3.174323 1.082689 4.042097 4.074724 0.000000 21 H 2.528275 1.111385 3.662184 3.455430 1.932840 22 O 1.426065 1.455683 3.308880 2.075762 2.108502 23 O 2.269342 1.469524 2.076391 3.310408 2.093323 21 22 23 21 H 0.000000 22 O 1.966407 0.000000 23 O 2.091049 2.307536 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772922 1.068199 1.243140 2 6 0 0.503679 -0.297322 1.570658 3 6 0 0.766634 -1.250133 0.622811 4 6 0 1.950387 -1.067177 -0.289965 5 6 0 2.081993 0.386392 -0.783617 6 6 0 1.184432 1.339278 -0.038055 7 1 0 0.444921 1.851869 1.920052 8 1 0 -0.196616 -0.479805 2.399753 9 1 0 0.382565 -2.263217 0.716369 10 1 0 2.859957 -1.329435 0.293721 11 1 0 3.127066 0.721870 -0.594682 12 1 0 1.175439 2.357606 -0.425438 13 1 0 1.930453 -1.771960 -1.135172 14 1 0 1.941820 0.456357 -1.873453 15 6 0 -0.686105 0.725322 -1.019966 16 6 0 -0.617583 -0.660246 -0.983942 17 6 0 -2.221729 -0.071741 0.490460 18 1 0 -0.372197 1.488099 -1.707205 19 1 0 -0.146638 -1.395679 -1.605000 20 1 0 -3.297856 -0.065241 0.609302 21 1 0 -1.511902 -0.200868 1.335829 22 8 0 -1.784645 -1.178002 -0.348682 23 8 0 -1.808457 1.127374 -0.251720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9221774 1.1000165 1.0220246 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8391621613 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998904 -0.044917 -0.005157 -0.012102 Ang= -5.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.103306232425E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0003 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 -0.002334230 0.002584135 -0.002303874 2 6 -0.000373700 -0.003331516 -0.002836139 3 6 0.006459683 0.002539791 0.019901672 4 6 -0.000618649 0.000780890 0.002677501 5 6 -0.001199819 -0.000090001 0.003064956 6 6 -0.010684605 -0.002779002 0.018129676 7 1 -0.000059762 0.000260294 -0.000503160 8 1 0.000207545 0.005338254 0.006443565 9 1 0.001115049 0.000026149 -0.000442345 10 1 0.000728602 0.000673523 0.000554963 11 1 -0.000875034 0.001211663 -0.000688633 12 1 -0.000971070 -0.000488435 0.001682421 13 1 0.000772827 0.001507455 -0.001217969 14 1 0.000346595 0.000517521 -0.001773859 15 6 0.017673138 0.000065943 -0.015716182 16 6 -0.004113083 -0.000446716 -0.024409063 17 6 -0.002467159 0.012994178 0.000883575 18 1 0.002040777 -0.001001048 0.000466884 19 1 -0.000891646 -0.000578149 -0.001341780 20 1 0.000334155 0.000375230 -0.000832161 21 1 -0.002393810 -0.024627163 -0.005928060 22 8 -0.003395410 0.005452815 -0.000750819 23 8 0.000699605 -0.000985813 0.004938831 ------------------------------------------------------------------- Cartesian Forces: Max 0.024627163 RMS 0.006714200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023058552 RMS 0.004891805 Search for a local minimum. Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.90D-03 DEPred=-3.58D-03 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-01 DXNew= 4.6273D+00 2.8958D+00 Trust test= 8.08D-01 RLast= 9.65D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00640 0.00918 0.01283 0.01699 Eigenvalues --- 0.02080 0.02185 0.02247 0.02303 0.02624 Eigenvalues --- 0.02769 0.03673 0.04042 0.04715 0.04868 Eigenvalues --- 0.05468 0.06700 0.06928 0.07029 0.08128 Eigenvalues --- 0.09754 0.10118 0.10294 0.12389 0.12986 Eigenvalues --- 0.14305 0.14636 0.15014 0.15341 0.15485 Eigenvalues --- 0.16055 0.19866 0.20375 0.21114 0.22558 Eigenvalues --- 0.24384 0.26640 0.28222 0.29013 0.30000 Eigenvalues --- 0.31464 0.31632 0.33482 0.33709 0.33749 Eigenvalues --- 0.33863 0.35710 0.36580 0.37158 0.37226 Eigenvalues --- 0.37232 0.37261 0.39382 0.41677 0.45237 Eigenvalues --- 0.45978 0.46384 0.50520 0.64103 0.88943 Eigenvalues --- 1.547911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74626672D-03 EMin= 1.95073773D-03 Quartic linear search produced a step of 0.12376. Iteration 1 RMS(Cart)= 0.03911217 RMS(Int)= 0.00556093 Iteration 2 RMS(Cart)= 0.00271463 RMS(Int)= 0.00070175 Iteration 3 RMS(Cart)= 0.00005020 RMS(Int)= 0.00070113 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00070113 Iteration 1 RMS(Cart)= 0.00030996 RMS(Int)= 0.00003260 Iteration 2 RMS(Cart)= 0.00001935 RMS(Int)= 0.00003356 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00003368 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70198 0.00343 -0.00111 -0.00034 -0.00174 2.70024 R2 2.59401 -0.00256 0.00054 -0.00429 -0.00348 2.59053 R3 2.05271 -0.00025 0.00000 -0.00073 -0.00072 2.05199 R4 2.58789 0.00446 -0.00046 0.00507 0.00446 2.59236 R5 2.07965 0.00333 -0.00340 -0.00416 -0.00801 2.07165 R6 2.84585 0.00344 -0.00095 0.00187 0.00071 2.84655 R7 2.05503 0.00117 -0.00031 0.00037 0.00006 2.05509 R8 4.15984 0.01468 0.00000 0.00000 0.00000 4.15984 R9 2.91157 0.00380 -0.00055 0.00389 0.00321 2.91478 R10 2.10158 0.00075 0.00042 0.00441 0.00483 2.10641 R11 2.07998 0.00206 -0.00123 -0.00381 -0.00504 2.07493 R12 2.84683 0.00300 -0.00084 -0.00066 -0.00144 2.84539 R13 2.10466 0.00028 0.00028 0.00265 0.00293 2.10759 R14 2.08066 0.00156 -0.00074 -0.00143 -0.00217 2.07849 R15 2.05897 0.00044 -0.00007 0.00012 0.00004 2.05901 R16 4.15740 0.02306 0.00000 0.00000 0.00000 4.15740 R17 3.24005 0.00746 0.02266 0.16462 0.18685 3.42690 R18 2.62243 -0.00703 0.00051 0.00678 0.00738 2.62981 R19 2.02885 -0.00232 0.00062 0.00084 0.00146 2.03031 R20 2.68016 0.00239 -0.00045 0.00177 0.00143 2.68159 R21 2.02506 -0.00093 0.00036 0.00361 0.00397 2.02904 R22 2.69487 -0.00785 0.00002 -0.00584 -0.00544 2.68943 R23 2.04599 0.00040 0.00029 0.00242 0.00271 2.04870 R24 2.10021 0.00345 -0.00041 0.00378 0.00298 2.10319 R25 2.75084 0.00315 -0.00065 0.00365 0.00293 2.75377 R26 2.77700 -0.00438 0.00050 -0.00181 -0.00109 2.77591 A1 2.04749 0.00263 -0.00044 0.00475 0.00381 2.05129 A2 2.08219 -0.00112 0.00072 0.00344 0.00437 2.08656 A3 2.12902 -0.00158 -0.00005 -0.00520 -0.00518 2.12384 A4 2.05983 -0.00092 0.00045 -0.00692 -0.00650 2.05332 A5 2.03841 -0.00740 0.00311 0.00930 0.01271 2.05111 A6 2.12734 0.00880 -0.00208 0.00684 0.00370 2.13104 A7 2.07821 -0.00113 -0.00092 -0.01025 -0.01112 2.06709 A8 2.11859 0.00069 0.00025 0.00101 0.00106 2.11964 A9 2.02967 0.00073 0.00095 0.00340 0.00439 2.03406 A10 1.95622 -0.00030 -0.00016 -0.00124 -0.00202 1.95420 A11 1.87143 0.00050 -0.00149 -0.00621 -0.00755 1.86388 A12 1.95347 -0.00028 0.00142 0.00717 0.00878 1.96225 A13 1.89735 0.00034 -0.00130 -0.00137 -0.00241 1.89494 A14 1.93864 0.00001 0.00095 0.00101 0.00198 1.94062 A15 1.84091 -0.00022 0.00045 0.00017 0.00058 1.84148 A16 1.96848 0.00107 -0.00025 -0.00549 -0.00588 1.96260 A17 1.88596 -0.00001 -0.00103 0.00239 0.00152 1.88748 A18 1.94573 -0.00040 0.00090 -0.00028 0.00054 1.94627 A19 1.85937 -0.00013 -0.00017 0.00736 0.00721 1.86658 A20 1.95392 -0.00049 0.00038 -0.00074 -0.00031 1.95362 A21 1.84236 -0.00008 0.00007 -0.00246 -0.00241 1.83995 A22 2.11252 -0.00155 0.00074 0.00284 0.00365 2.11617 A23 2.11056 0.00026 -0.00009 -0.00617 -0.00637 2.10420 A24 2.00439 0.00098 0.00011 -0.00040 -0.00034 2.00405 A25 1.56449 0.00610 -0.00231 -0.02472 -0.03175 1.53273 A26 2.36249 -0.00223 -0.00068 -0.01196 -0.01255 2.34994 A27 1.88394 0.00244 -0.00091 0.00503 0.00371 1.88765 A28 1.95703 -0.00171 0.00149 0.00668 0.00837 1.96541 A29 2.33487 0.00023 -0.00125 -0.01456 -0.01590 2.31897 A30 1.91097 0.00042 0.00064 -0.00237 -0.00138 1.90959 A31 1.94836 0.00060 0.00073 0.00758 0.00797 1.95633 A32 1.94580 -0.00509 -0.00022 0.00113 0.00068 1.94648 A33 1.90717 0.00424 -0.00221 0.00006 -0.00164 1.90552 A34 1.72988 0.01432 0.00100 0.01517 0.01665 1.74653 A35 1.87481 -0.00896 0.00459 -0.01888 -0.01573 1.85908 A36 1.81784 -0.00105 -0.00065 0.00807 0.00745 1.82529 A37 2.94559 -0.01240 -0.00832 -0.04368 -0.05304 2.89255 A38 1.79938 0.00193 -0.00022 0.00033 -0.00007 1.79931 A39 1.83880 -0.00273 0.00001 -0.00361 -0.00351 1.83529 A40 3.67568 0.00923 0.00079 0.01630 0.01733 3.69301 A41 3.98625 -0.00320 0.00193 -0.00767 -0.00643 3.97982 D1 0.08239 0.00170 -0.00041 -0.01605 -0.01617 0.06622 D2 -2.70832 -0.00151 -0.00402 -0.04450 -0.04741 -2.75573 D3 2.99284 0.00120 0.00064 -0.00293 -0.00245 2.99039 D4 0.20213 -0.00201 -0.00298 -0.03138 -0.03368 0.16844 D5 -0.63009 -0.00100 0.00177 0.00656 0.00801 -0.62208 D6 2.88201 -0.00020 -0.00062 0.01860 0.01777 2.89978 D7 2.74927 -0.00057 0.00059 -0.00821 -0.00741 2.74187 D8 -0.02181 0.00023 -0.00180 0.00383 0.00235 -0.01946 D9 0.61286 -0.00103 0.00126 0.02866 0.02992 0.64277 D10 -2.89734 0.00003 0.00231 0.01105 0.01352 -2.88382 D11 -2.89846 -0.00120 0.00631 0.05896 0.06444 -2.83403 D12 -0.12548 -0.00015 0.00736 0.04135 0.04804 -0.07744 D13 1.40171 -0.00860 -0.00531 -0.01933 -0.02748 1.37423 D14 -1.37443 -0.00967 -0.00975 -0.04604 -0.05812 -1.43255 D15 -0.73478 0.00056 -0.00377 -0.03478 -0.03879 -0.77357 D16 1.34606 0.00112 -0.00644 -0.04115 -0.04766 1.29840 D17 -2.92632 0.00099 -0.00600 -0.04080 -0.04680 -2.97312 D18 2.75701 -0.00046 -0.00464 -0.01774 -0.02270 2.73430 D19 -1.44534 0.00010 -0.00731 -0.02410 -0.03157 -1.47691 D20 0.56547 -0.00003 -0.00688 -0.02375 -0.03071 0.53476 D21 0.20143 0.00046 0.00493 0.02573 0.03071 0.23215 D22 2.25205 0.00092 0.00390 0.03312 0.03712 2.28917 D23 -2.01418 0.00060 0.00388 0.03141 0.03541 -1.97877 D24 -1.86411 -0.00019 0.00774 0.03504 0.04276 -1.82135 D25 0.18650 0.00026 0.00671 0.04243 0.04917 0.23567 D26 2.20346 -0.00006 0.00669 0.04072 0.04746 2.25092 D27 2.40108 -0.00013 0.00742 0.03507 0.04238 2.44345 D28 -1.83150 0.00033 0.00639 0.04246 0.04878 -1.78271 D29 0.18546 0.00001 0.00637 0.04075 0.04707 0.23254 D30 0.45194 -0.00016 -0.00415 -0.01395 -0.01784 0.43410 D31 -3.03901 -0.00102 -0.00195 -0.02652 -0.02835 -3.06735 D32 -1.61429 -0.00067 -0.00264 -0.01847 -0.02095 -1.63524 D33 1.17795 -0.00152 -0.00044 -0.03104 -0.03146 1.14649 D34 2.66319 -0.00024 -0.00282 -0.01943 -0.02212 2.64107 D35 -0.82775 -0.00110 -0.00062 -0.03200 -0.03263 -0.86038 D36 0.39556 0.01732 0.06638 0.08011 0.14342 0.53898 D37 0.11130 0.00191 -0.00354 -0.00858 -0.01176 0.09954 D38 -2.53701 -0.00153 -0.00421 0.01275 0.00835 -2.52866 D39 2.78259 -0.00231 -0.00342 -0.00608 -0.00950 2.77309 D40 0.13428 -0.00575 -0.00408 0.01525 0.01061 0.14488 D41 0.21890 0.00485 0.00494 -0.02141 -0.01608 0.20283 D42 3.00961 0.00124 0.00456 -0.02504 -0.02033 2.98928 D43 -0.43089 0.00487 0.00136 -0.00159 0.00030 -0.43060 D44 3.08734 0.00235 0.00147 0.02081 0.02264 3.10998 D45 0.66221 0.01157 -0.06359 -0.03786 -0.10256 0.55965 D46 -1.22368 0.00967 -0.06443 -0.04729 -0.11253 -1.33620 D47 2.60115 0.00046 -0.00167 -0.00305 -0.00455 2.59660 D48 -1.38510 0.00366 -0.00360 0.00461 0.00188 -1.38321 D49 0.54662 -0.00144 0.00145 -0.00833 -0.00727 0.53935 D50 -2.55941 0.00410 -0.00236 0.01377 0.01120 -2.54821 D51 1.34543 0.01196 -0.00168 0.03290 0.03099 1.37642 D52 -0.47841 -0.00035 -0.00408 0.01948 0.01524 -0.46317 Item Value Threshold Converged? Maximum Force 0.016765 0.000450 NO RMS Force 0.004228 0.000300 NO Maximum Displacement 0.122445 0.001800 NO RMS Displacement 0.037686 0.001200 NO Predicted change in Energy=-2.195076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654521 1.295463 2.443868 2 6 0 0.770522 1.306661 2.548254 3 6 0 1.425977 2.457347 2.190225 4 6 0 0.783615 3.780057 2.517095 5 6 0 -0.722154 3.788489 2.182874 6 6 0 -1.260101 2.407283 1.918172 7 1 0 -1.194307 0.363423 2.581844 8 1 0 1.281866 0.338634 2.605297 9 1 0 2.499450 2.468186 2.016427 10 1 0 0.904590 3.934391 3.614376 11 1 0 -1.272016 4.187542 3.067339 12 1 0 -2.303782 2.374750 1.606948 13 1 0 1.300108 4.625119 2.043040 14 1 0 -0.948817 4.482340 1.360101 15 6 0 -0.393987 2.232851 -0.096629 16 6 0 0.935071 2.618381 0.050422 17 6 0 0.955364 0.387148 -0.280935 18 1 0 -1.306787 2.746104 -0.336809 19 1 0 1.423846 3.574336 0.039311 20 1 0 1.189252 -0.351107 -1.039619 21 1 0 1.067792 0.197913 0.810044 22 8 0 1.784272 1.577595 -0.419771 23 8 0 -0.418202 0.867398 -0.482134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428905 0.000000 3 C 2.396410 1.371817 0.000000 4 C 2.871725 2.473627 1.506332 0.000000 5 C 2.507562 2.919084 2.527144 1.542438 0.000000 6 C 1.370849 2.394118 2.700284 2.533770 1.505717 7 H 1.085866 2.179766 3.376947 3.948386 3.480399 8 H 2.165912 1.096268 2.163792 3.478423 4.011986 9 H 3.391978 2.149690 1.087505 2.217152 3.485632 10 H 3.280984 2.838935 2.117005 1.114666 2.171815 11 H 3.022273 3.569438 3.322961 2.166663 1.115289 12 H 2.141346 3.387952 3.775995 3.512161 2.198157 13 H 3.881732 3.398214 2.176405 1.098008 2.192954 14 H 3.378956 3.801680 3.229451 2.198444 1.099891 15 C 2.720423 3.034685 2.931275 3.257629 2.779178 16 C 3.163147 2.826101 2.201290 2.730733 2.943280 17 C 3.292616 2.980600 3.257888 4.401171 4.522559 18 H 3.203433 3.835466 3.733267 3.685595 2.788757 19 H 3.910853 3.444412 2.423655 2.567417 3.040730 20 H 4.271461 3.974464 4.286648 5.466377 5.583385 21 H 2.615408 2.083042 2.671748 3.978258 4.240377 22 O 3.771968 3.148057 2.777485 3.804910 4.236034 23 O 2.966577 3.284702 3.615306 4.350094 3.965781 6 7 8 9 10 6 C 0.000000 7 H 2.149919 0.000000 8 H 3.348588 2.476409 0.000000 9 H 3.761327 4.288772 2.522750 0.000000 10 H 3.145640 4.268876 3.753671 2.691984 0.000000 11 H 2.118974 3.855597 4.642186 4.276044 2.258528 12 H 1.089583 2.495355 4.242563 4.821560 4.093397 13 H 3.389551 4.967340 4.323241 2.468094 1.761430 14 H 2.171221 4.303300 4.867931 4.046990 2.969364 15 C 2.200000 3.362959 3.700939 3.590594 4.284052 16 C 2.889953 4.003397 3.441642 2.516946 3.799287 17 C 3.718239 3.580106 2.905046 3.463061 5.268677 18 H 2.280771 3.769398 4.599242 4.483570 4.681248 19 H 3.477887 4.860984 4.132095 2.507884 3.630476 20 H 4.728274 4.393963 3.710760 4.359410 6.332946 21 H 3.395342 2.878153 1.813439 2.942642 4.674631 22 O 3.927157 4.399528 3.307336 2.690668 4.754227 23 O 2.973467 3.200671 3.563994 4.161493 5.285605 11 12 13 14 15 11 H 0.000000 12 H 2.546271 0.000000 13 H 2.802942 4.271107 0.000000 14 H 1.762392 2.517697 2.354667 0.000000 15 C 3.821314 2.563128 3.629199 2.736804 0.000000 16 C 4.054046 3.601708 2.851451 2.956118 1.391637 17 C 5.533096 4.258721 4.845627 4.805154 2.293761 18 H 3.696914 2.215873 3.998784 2.454009 1.074392 19 H 4.100322 4.218021 2.265918 2.863300 2.263312 20 H 6.597294 5.160999 5.854733 5.804499 3.173755 21 H 5.146574 4.091600 4.601565 4.767136 2.664551 22 O 5.320964 4.631980 3.948070 4.367524 2.297520 23 O 4.934684 3.192458 4.842474 4.091843 1.419036 16 17 18 19 20 16 C 0.000000 17 C 2.255795 0.000000 18 H 2.278638 3.268811 0.000000 19 H 1.073720 3.237314 2.878157 0.000000 20 H 3.173430 1.084125 4.039415 4.077773 0.000000 21 H 2.540336 1.112962 3.667039 3.481528 1.933244 22 O 1.423187 1.457233 3.305593 2.080298 2.111434 23 O 2.276160 1.468947 2.083324 3.315503 2.092715 21 22 23 21 H 0.000000 22 O 1.982249 0.000000 23 O 2.079931 2.314986 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777499 1.061007 1.239481 2 6 0 0.528212 -0.305950 1.572731 3 6 0 0.782886 -1.251902 0.612420 4 6 0 1.972364 -1.055109 -0.290602 5 6 0 2.075746 0.396941 -0.800480 6 6 0 1.177682 1.337944 -0.042075 7 1 0 0.456484 1.844978 1.918777 8 1 0 -0.124364 -0.507380 2.430271 9 1 0 0.402542 -2.266880 0.700879 10 1 0 2.878862 -1.283599 0.316468 11 1 0 3.122509 0.747315 -0.641120 12 1 0 1.165366 2.360724 -0.417521 13 1 0 1.988869 -1.770345 -1.123541 14 1 0 1.909637 0.455998 -1.886151 15 6 0 -0.678717 0.688503 -1.027980 16 6 0 -0.649920 -0.701431 -0.965467 17 6 0 -2.236495 -0.034185 0.492675 18 1 0 -0.342678 1.419300 -1.740253 19 1 0 -0.205154 -1.451727 -1.591655 20 1 0 -3.313819 0.009967 0.605589 21 1 0 -1.537179 -0.151553 1.350502 22 8 0 -1.830643 -1.170630 -0.324213 23 8 0 -1.781435 1.142917 -0.259095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9228096 1.0907879 1.0145023 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2551588729 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003530 -0.002684 0.001432 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.740377086311E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 -0.000179859 0.000444948 -0.000330005 2 6 -0.000174680 -0.002963737 -0.004043513 3 6 0.006997451 0.001882405 0.017894377 4 6 -0.001923202 0.000000067 0.002050001 5 6 0.000091510 0.000511526 0.004151119 6 6 -0.011820659 -0.000484632 0.016102901 7 1 0.000251319 -0.000374871 -0.000556130 8 1 0.000030318 0.004355086 0.004488779 9 1 0.001030476 0.000080985 0.000369539 10 1 0.000589999 0.000857640 -0.000434687 11 1 -0.000290020 0.000490021 -0.001354468 12 1 -0.000940857 -0.000312452 0.000743122 13 1 0.001149826 0.001780482 -0.001996874 14 1 0.000349769 0.001039215 -0.002106828 15 6 0.017277548 -0.000835985 -0.014755734 16 6 -0.008338439 0.001077705 -0.021349912 17 6 -0.001909632 0.011341526 0.003826630 18 1 0.002180868 -0.001768002 0.000079009 19 1 -0.000747742 -0.001952554 -0.000374511 20 1 0.000638476 0.001001161 -0.000405501 21 1 -0.001602198 -0.021850090 -0.006729059 22 8 -0.004226328 0.003295713 0.001229384 23 8 0.001566056 0.002383844 0.003502359 ------------------------------------------------------------------- Cartesian Forces: Max 0.021850090 RMS 0.006212505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018899940 RMS 0.003435989 Search for a local minimum. Step number 16 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.93D-03 DEPred=-2.20D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 4.8702D+00 1.0930D+00 Trust test= 1.33D+00 RLast= 3.64D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00681 0.00955 0.01274 0.01728 Eigenvalues --- 0.01948 0.02179 0.02241 0.02331 0.02687 Eigenvalues --- 0.02793 0.03352 0.03890 0.04706 0.04861 Eigenvalues --- 0.05525 0.06708 0.06975 0.07127 0.07252 Eigenvalues --- 0.09706 0.10089 0.10255 0.12372 0.13047 Eigenvalues --- 0.13815 0.14247 0.14929 0.15022 0.15579 Eigenvalues --- 0.16279 0.19763 0.20295 0.21167 0.22370 Eigenvalues --- 0.24212 0.26859 0.28209 0.28963 0.29968 Eigenvalues --- 0.31520 0.31672 0.33630 0.33693 0.33745 Eigenvalues --- 0.34329 0.35542 0.36675 0.37008 0.37227 Eigenvalues --- 0.37238 0.37418 0.39339 0.41113 0.42875 Eigenvalues --- 0.45376 0.46152 0.48639 0.56161 0.79700 Eigenvalues --- 1.432751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.98790584D-03 EMin= 1.77268999D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06970481 RMS(Int)= 0.06808429 Iteration 2 RMS(Cart)= 0.04077312 RMS(Int)= 0.03551714 Iteration 3 RMS(Cart)= 0.03982945 RMS(Int)= 0.00790607 Iteration 4 RMS(Cart)= 0.00873126 RMS(Int)= 0.00661056 Iteration 5 RMS(Cart)= 0.00026141 RMS(Int)= 0.00660932 Iteration 6 RMS(Cart)= 0.00003430 RMS(Int)= 0.00660932 Iteration 7 RMS(Cart)= 0.00000279 RMS(Int)= 0.00660932 Iteration 8 RMS(Cart)= 0.00000027 RMS(Int)= 0.00660932 Iteration 1 RMS(Cart)= 0.00202320 RMS(Int)= 0.00018424 Iteration 2 RMS(Cart)= 0.00008569 RMS(Int)= 0.00018812 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00018851 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00018853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70024 0.00264 -0.00349 0.00549 0.00032 2.70056 R2 2.59053 0.00120 -0.00697 0.00875 0.00402 2.59455 R3 2.05199 0.00013 -0.00144 0.00029 -0.00116 2.05083 R4 2.59236 0.00407 0.00893 0.00134 0.01071 2.60306 R5 2.07165 0.00220 -0.01602 0.00387 -0.01337 2.05828 R6 2.84655 0.00290 0.00142 0.00705 0.00735 2.85390 R7 2.05509 0.00096 0.00011 0.00060 0.00072 2.05580 R8 4.15984 0.01279 0.00000 0.00000 0.00000 4.15984 R9 2.91478 0.00247 0.00642 0.00030 0.00555 2.92034 R10 2.10641 -0.00025 0.00967 -0.00406 0.00561 2.11202 R11 2.07493 0.00277 -0.01009 0.00902 -0.00107 2.07387 R12 2.84539 0.00342 -0.00287 0.00757 0.00458 2.84997 R13 2.10759 -0.00076 0.00585 -0.00620 -0.00035 2.10724 R14 2.07849 0.00216 -0.00434 0.00658 0.00225 2.08074 R15 2.05901 0.00070 0.00009 0.00313 0.00322 2.06223 R16 4.15740 0.01890 0.00000 0.00000 0.00000 4.15740 R17 3.42690 0.00568 0.37371 0.08499 0.45115 3.87805 R18 2.62981 -0.00941 0.01477 -0.02654 -0.01055 2.61926 R19 2.03031 -0.00272 0.00291 -0.01039 -0.00747 2.02283 R20 2.68159 -0.00131 0.00285 -0.01339 -0.00888 2.67271 R21 2.02904 -0.00207 0.00794 -0.00895 -0.00101 2.02803 R22 2.68943 -0.00499 -0.01088 -0.00024 -0.00857 2.68086 R23 2.04870 -0.00026 0.00543 -0.00369 0.00173 2.05043 R24 2.10319 0.00092 0.00596 -0.03618 -0.03867 2.06452 R25 2.75377 0.00081 0.00586 -0.01299 -0.00814 2.74563 R26 2.77591 -0.00364 -0.00218 -0.01132 -0.01268 2.76323 A1 2.05129 0.00162 0.00761 0.01493 0.01967 2.07096 A2 2.08656 -0.00104 0.00874 -0.01468 -0.00455 2.08201 A3 2.12384 -0.00063 -0.01035 -0.00119 -0.01128 2.11256 A4 2.05332 -0.00022 -0.01301 -0.00118 -0.01559 2.03773 A5 2.05111 -0.00323 0.02541 -0.00910 0.01997 2.07109 A6 2.13104 0.00394 0.00741 0.02320 0.02047 2.15151 A7 2.06709 -0.00036 -0.02224 0.00145 -0.01892 2.04816 A8 2.11964 0.00047 0.00211 0.00281 0.00271 2.12235 A9 2.03406 0.00030 0.00878 -0.00259 0.00607 2.04012 A10 1.95420 0.00042 -0.00404 0.01203 0.00400 1.95821 A11 1.86388 0.00032 -0.01509 0.00057 -0.01350 1.85039 A12 1.96225 -0.00062 0.01756 -0.00591 0.01297 1.97522 A13 1.89494 -0.00032 -0.00481 -0.00761 -0.01010 1.88485 A14 1.94062 0.00022 0.00396 0.00123 0.00489 1.94551 A15 1.84148 -0.00004 0.00115 -0.00142 -0.00069 1.84080 A16 1.96260 0.00092 -0.01176 0.00059 -0.01228 1.95032 A17 1.88748 -0.00012 0.00304 0.00373 0.00811 1.89559 A18 1.94627 -0.00036 0.00108 -0.00667 -0.00634 1.93994 A19 1.86658 0.00002 0.01442 0.00674 0.02150 1.88808 A20 1.95362 -0.00050 -0.00061 -0.00246 -0.00283 1.95079 A21 1.83995 0.00000 -0.00482 -0.00112 -0.00608 1.83387 A22 2.11617 -0.00125 0.00729 -0.00364 0.00447 2.12063 A23 2.10420 0.00046 -0.01273 0.00609 -0.00751 2.09669 A24 2.00405 0.00088 -0.00069 0.00518 0.00424 2.00829 A25 1.53273 0.00508 -0.06350 -0.02304 -0.13719 1.39554 A26 2.34994 -0.00130 -0.02510 0.00143 -0.02302 2.32692 A27 1.88765 0.00224 0.00742 0.01433 0.01929 1.90694 A28 1.96541 -0.00194 0.01674 -0.02718 -0.00975 1.95565 A29 2.31897 0.00092 -0.03180 0.02581 -0.00602 2.31295 A30 1.90959 -0.00034 -0.00277 -0.00526 -0.00606 1.90353 A31 1.95633 0.00024 0.01594 0.00041 0.01516 1.97149 A32 1.94648 -0.00339 0.00135 -0.00814 -0.00659 1.93989 A33 1.90552 0.00292 -0.00328 0.02655 0.02820 1.93372 A34 1.74653 0.00936 0.03331 0.00223 0.03325 1.77978 A35 1.85908 -0.00223 -0.03146 -0.00486 -0.05112 1.80796 A36 1.82529 -0.00306 0.01491 0.00157 0.01737 1.84266 A37 2.89255 -0.01165 -0.10609 -0.07561 -0.19097 2.70158 A38 1.79931 0.00214 -0.00014 0.02761 0.02373 1.82304 A39 1.83529 -0.00045 -0.00701 0.01066 0.00223 1.83753 A40 3.69301 0.00598 0.03466 -0.00591 0.02666 3.71967 A41 3.97982 -0.00008 -0.01287 0.02433 0.00241 3.98222 D1 0.06622 0.00133 -0.03235 0.00850 -0.02244 0.04378 D2 -2.75573 -0.00100 -0.09482 -0.03780 -0.12161 -2.87733 D3 2.99039 0.00105 -0.00490 0.00371 -0.00363 2.98676 D4 0.16844 -0.00127 -0.06737 -0.04258 -0.10280 0.06565 D5 -0.62208 0.00031 0.01603 0.02148 0.03544 -0.58664 D6 2.89978 -0.00017 0.03554 -0.00336 0.03083 2.93061 D7 2.74187 0.00063 -0.01481 0.02810 0.01531 2.75718 D8 -0.01946 0.00016 0.00470 0.00325 0.01070 -0.00876 D9 0.64277 -0.00199 0.05984 -0.02816 0.03243 0.67520 D10 -2.88382 -0.00071 0.02704 -0.02380 0.00492 -2.87890 D11 -2.83403 -0.00100 0.12887 0.01385 0.13605 -2.69798 D12 -0.07744 0.00029 0.09608 0.01821 0.10854 0.03111 D13 1.37423 -0.00461 -0.05496 -0.01822 -0.09138 1.28285 D14 -1.43255 -0.00616 -0.11624 -0.06161 -0.19043 -1.62298 D15 -0.77357 0.00153 -0.07758 0.01408 -0.06595 -0.83952 D16 1.29840 0.00158 -0.09531 0.01197 -0.08432 1.21408 D17 -2.97312 0.00140 -0.09360 0.00748 -0.08650 -3.05962 D18 2.73430 0.00026 -0.04541 0.00880 -0.03935 2.69496 D19 -1.47691 0.00031 -0.06314 0.00669 -0.05772 -1.53462 D20 0.53476 0.00012 -0.06142 0.00220 -0.05990 0.47486 D21 0.23215 0.00000 0.06143 0.01117 0.07277 0.30492 D22 2.28917 0.00049 0.07424 0.02222 0.09718 2.38634 D23 -1.97877 0.00023 0.07082 0.01940 0.09112 -1.88765 D24 -1.82135 -0.00044 0.08552 0.00817 0.09329 -1.72806 D25 0.23567 0.00005 0.09833 0.01921 0.11769 0.35336 D26 2.25092 -0.00021 0.09491 0.01640 0.11163 2.36255 D27 2.44345 -0.00032 0.08475 0.01370 0.09737 2.54083 D28 -1.78271 0.00017 0.09757 0.02474 0.12178 -1.66094 D29 0.23254 -0.00009 0.09415 0.02193 0.11572 0.34825 D30 0.43410 -0.00089 -0.03568 -0.03249 -0.06596 0.36813 D31 -3.06735 -0.00049 -0.05669 -0.00866 -0.06400 -3.13135 D32 -1.63524 -0.00128 -0.04190 -0.04169 -0.08248 -1.71772 D33 1.14649 -0.00089 -0.06292 -0.01785 -0.08051 1.06598 D34 2.64107 -0.00104 -0.04425 -0.04301 -0.08636 2.55472 D35 -0.86038 -0.00064 -0.06526 -0.01917 -0.08439 -0.94477 D36 0.53898 0.00556 0.28683 0.23718 0.49504 1.03402 D37 0.09954 0.00138 -0.02352 0.04550 0.02369 0.12323 D38 -2.52866 -0.00057 0.01670 -0.00338 0.01179 -2.51687 D39 2.77309 -0.00160 -0.01900 0.00773 -0.01121 2.76187 D40 0.14488 -0.00356 0.02121 -0.04115 -0.02311 0.12177 D41 0.20283 0.00328 -0.03215 -0.01013 -0.04101 0.16182 D42 2.98928 0.00091 -0.04066 -0.03312 -0.07387 2.91541 D43 -0.43060 0.00251 0.00060 0.07198 0.07659 -0.35401 D44 3.10998 0.00073 0.04529 0.02539 0.07258 -3.10063 D45 0.55965 0.00380 -0.20513 -0.29122 -0.50348 0.05616 D46 -1.33620 0.00426 -0.22505 -0.29235 -0.51863 -1.85483 D47 2.59660 -0.00113 -0.00910 -0.04873 -0.05484 2.54177 D48 -1.38321 -0.00105 0.00377 -0.07305 -0.05724 -1.44045 D49 0.53935 -0.00110 -0.01453 -0.07705 -0.09544 0.44391 D50 -2.54821 0.00399 0.02240 0.05313 0.07119 -2.47702 D51 1.37642 0.00817 0.06199 0.05896 0.11240 1.48882 D52 -0.46317 -0.00019 0.03048 0.05762 0.08805 -0.37512 Item Value Threshold Converged? Maximum Force 0.012875 0.000450 NO RMS Force 0.002739 0.000300 NO Maximum Displacement 0.360020 0.001800 NO RMS Displacement 0.080901 0.001200 NO Predicted change in Energy=-3.459601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579604 1.276404 2.442557 2 6 0 0.843428 1.308318 2.569917 3 6 0 1.473839 2.473286 2.191910 4 6 0 0.788805 3.775189 2.533291 5 6 0 -0.705459 3.769533 2.139176 6 6 0 -1.217760 2.369578 1.910781 7 1 0 -1.104835 0.338021 2.588657 8 1 0 1.372931 0.373731 2.750243 9 1 0 2.548061 2.511680 2.024390 10 1 0 0.852366 3.874996 3.644644 11 1 0 -1.294280 4.224278 2.969811 12 1 0 -2.267296 2.303125 1.619301 13 1 0 1.307178 4.654543 2.130293 14 1 0 -0.889293 4.418732 1.269045 15 6 0 -0.428855 2.269818 -0.140481 16 6 0 0.889833 2.637776 0.075886 17 6 0 0.874857 0.396818 -0.285090 18 1 0 -1.296756 2.805138 -0.466081 19 1 0 1.388185 3.588210 0.068828 20 1 0 1.154381 -0.307694 -1.061518 21 1 0 0.877278 0.128597 0.773968 22 8 0 1.738133 1.565347 -0.302071 23 8 0 -0.478086 0.904880 -0.507720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429077 0.000000 3 C 2.389975 1.377482 0.000000 4 C 2.850387 2.467748 1.510220 0.000000 5 C 2.514671 2.939757 2.536213 1.545375 0.000000 6 C 1.372975 2.410235 2.708227 2.527759 1.508141 7 H 1.085253 2.176592 3.371397 3.924673 3.483791 8 H 2.172990 1.089194 2.174867 3.458062 4.027974 9 H 3.388667 2.156723 1.087883 2.224954 3.490095 10 H 3.201286 2.782616 2.112216 1.117635 2.168957 11 H 3.078753 3.637655 3.366540 2.175195 1.115104 12 H 2.140143 3.401458 3.788526 3.513133 2.204530 13 H 3.881918 3.406693 2.188483 1.097444 2.198644 14 H 3.368570 3.790682 3.197004 2.197380 1.101083 15 C 2.771585 3.144749 3.016901 3.301196 2.742716 16 C 3.100599 2.826625 2.201290 2.709752 2.843061 17 C 3.213905 2.997147 3.287252 4.400462 4.444060 18 H 3.363259 4.004765 3.853730 3.779787 2.840255 19 H 3.853730 3.427844 2.399556 2.543186 2.950012 20 H 4.218367 3.986918 4.291934 5.452178 5.507017 21 H 2.494825 2.149027 2.804284 4.049775 4.198245 22 O 3.603939 3.019085 2.667235 3.718051 4.097470 23 O 2.975311 3.373576 3.682107 4.369375 3.906916 6 7 8 9 10 6 C 0.000000 7 H 2.144643 0.000000 8 H 3.376357 2.483286 0.000000 9 H 3.770213 4.287988 2.545313 0.000000 10 H 3.091599 4.178030 3.650999 2.712791 0.000000 11 H 2.137127 3.909496 4.689237 4.311659 2.277167 12 H 1.091285 2.480443 4.272335 4.836864 4.037955 13 H 3.412413 4.965911 4.325970 2.478481 1.762898 14 H 2.172267 4.294186 4.865556 4.002848 2.995413 15 C 2.200000 3.411303 3.898444 3.688793 4.306425 16 C 2.807261 3.947352 3.537156 2.561697 3.777321 17 C 3.618380 3.490138 3.076013 3.550486 5.247955 18 H 2.417731 3.931275 4.835670 4.590335 4.760397 19 H 3.415963 4.809201 4.186059 2.515641 3.627094 20 H 4.650743 4.341059 3.878354 4.406137 6.303497 21 H 3.271624 2.695501 2.052175 3.167673 4.719841 22 O 3.778995 4.236166 3.296959 2.638929 4.657855 23 O 2.922603 3.209626 3.784535 4.260394 5.275777 11 12 13 14 15 11 H 0.000000 12 H 2.541941 0.000000 13 H 2.767220 4.308961 0.000000 14 H 1.759100 2.548993 2.371042 0.000000 15 C 3.773963 2.545154 3.722518 2.610862 0.000000 16 C 3.957543 3.530097 2.908972 2.785807 1.386053 17 C 5.472567 4.139304 4.914183 4.658685 2.286636 18 H 3.717434 2.354312 4.116057 2.404240 1.070436 19 H 4.001988 4.173482 2.322341 2.705031 2.254684 20 H 6.541126 5.070606 5.902102 5.652188 3.162043 21 H 5.129521 3.915546 4.744325 4.665954 2.669649 22 O 5.193328 4.503271 3.955407 4.184922 2.284344 23 O 4.876249 3.111364 4.919986 3.958932 1.414336 16 17 18 19 20 16 C 0.000000 17 C 2.269894 0.000000 18 H 2.258961 3.247870 0.000000 19 H 1.073187 3.251729 2.847496 0.000000 20 H 3.168512 1.085041 4.006537 4.063301 0.000000 21 H 2.604506 1.092499 3.664425 3.567515 1.906869 22 O 1.418650 1.452926 3.282458 2.086145 2.103761 23 O 2.283578 1.462239 2.069525 3.318981 2.107600 21 22 23 21 H 0.000000 22 O 1.990774 0.000000 23 O 2.020483 2.321667 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694379 0.768651 1.437427 2 6 0 0.561245 -0.653132 1.492824 3 6 0 0.858730 -1.349085 0.341907 4 6 0 2.030712 -0.864955 -0.478363 5 6 0 1.984822 0.661006 -0.718203 6 6 0 1.053108 1.350479 0.246692 7 1 0 0.334661 1.368338 2.267338 8 1 0 0.044074 -1.096739 2.342583 9 1 0 0.561813 -2.387414 0.210747 10 1 0 2.943978 -1.092396 0.124399 11 1 0 3.009186 1.075620 -0.569102 12 1 0 0.971778 2.431164 0.118598 13 1 0 2.156242 -1.415835 -1.419191 14 1 0 1.732287 0.891237 -1.764913 15 6 0 -0.741704 0.869046 -0.930963 16 6 0 -0.584442 -0.499232 -1.086618 17 6 0 -2.214523 -0.188621 0.462180 18 1 0 -0.518603 1.709654 -1.555013 19 1 0 -0.104574 -1.093045 -1.840834 20 1 0 -3.292771 -0.278910 0.543070 21 1 0 -1.553159 -0.308262 1.323479 22 8 0 -1.675270 -1.164171 -0.469756 23 8 0 -1.842089 1.118126 -0.078051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9013148 1.1105857 1.0386120 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.0526021982 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994608 -0.100145 -0.000903 -0.026928 Ang= -11.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.590893356593E-02 A.U. after 16 cycles NFock= 15 Conv=0.97D-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 -0.001720487 0.001509091 0.000621810 2 6 -0.000452831 0.004429176 -0.003603564 3 6 0.002416349 0.000264386 0.021020310 4 6 -0.003400524 -0.000730261 0.003597090 5 6 0.001487138 0.000551435 0.004430497 6 6 -0.011559829 0.000162972 0.014262237 7 1 -0.000009903 -0.000949601 -0.000289845 8 1 0.000698985 0.002847438 0.000051119 9 1 -0.000326105 0.000065525 -0.000250029 10 1 0.000816701 0.001453957 -0.001274156 11 1 0.000476945 -0.001132143 -0.001493892 12 1 0.000263936 0.000145667 0.000411178 13 1 0.001005223 0.000865393 -0.002511552 14 1 -0.000260624 0.001332736 -0.001326073 15 6 0.012020728 -0.001509414 -0.009454975 16 6 -0.000033968 -0.001751533 -0.022258961 17 6 -0.002125842 0.007657577 0.003633414 18 1 -0.001553154 -0.000681683 0.003620640 19 1 0.000302332 -0.001823483 -0.000648830 20 1 -0.000276639 0.001735289 -0.001466746 21 1 0.002696711 -0.022198266 0.001569109 22 8 0.000860039 0.003826950 -0.004694542 23 8 -0.001325183 0.003928791 -0.003944237 ------------------------------------------------------------------- Cartesian Forces: Max 0.022258961 RMS 0.005784877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021237389 RMS 0.005062429 Search for a local minimum. Step number 17 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.49D-03 DEPred=-3.46D-03 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.17D+00 DXMaxT set to 2.90D+00 ITU= 0 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00363 0.00537 0.00741 0.01244 0.01796 Eigenvalues --- 0.02044 0.02152 0.02233 0.02346 0.02659 Eigenvalues --- 0.02726 0.03079 0.03924 0.04482 0.04894 Eigenvalues --- 0.05434 0.06714 0.06947 0.07043 0.07321 Eigenvalues --- 0.09650 0.10046 0.10202 0.10514 0.12429 Eigenvalues --- 0.13501 0.14164 0.14744 0.15025 0.15661 Eigenvalues --- 0.16573 0.19646 0.20251 0.21364 0.22424 Eigenvalues --- 0.24066 0.26450 0.28293 0.28765 0.29886 Eigenvalues --- 0.31331 0.31725 0.32575 0.33706 0.33741 Eigenvalues --- 0.33869 0.34643 0.36548 0.36900 0.37226 Eigenvalues --- 0.37232 0.37276 0.39467 0.40132 0.42360 Eigenvalues --- 0.45412 0.46028 0.49224 0.55463 0.80984 Eigenvalues --- 1.520851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.91936384D-03 EMin= 3.62614379D-03 Quartic linear search produced a step of -0.35039. Iteration 1 RMS(Cart)= 0.05757008 RMS(Int)= 0.02384946 Iteration 2 RMS(Cart)= 0.08763311 RMS(Int)= 0.00424212 Iteration 3 RMS(Cart)= 0.00891835 RMS(Int)= 0.00219403 Iteration 4 RMS(Cart)= 0.00019912 RMS(Int)= 0.00219384 Iteration 5 RMS(Cart)= 0.00000567 RMS(Int)= 0.00219384 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00219384 Iteration 1 RMS(Cart)= 0.00100733 RMS(Int)= 0.00010040 Iteration 2 RMS(Cart)= 0.00005537 RMS(Int)= 0.00010298 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00010327 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70056 0.00434 -0.00011 -0.00178 -0.00085 2.69971 R2 2.59455 0.00225 -0.00141 0.00954 0.00741 2.60195 R3 2.05083 0.00079 0.00041 0.00113 0.00154 2.05237 R4 2.60306 -0.00073 -0.00375 0.00438 0.00100 2.60407 R5 2.05828 0.00998 0.00468 0.00743 0.01321 2.07149 R6 2.85390 0.00167 -0.00257 0.01110 0.00894 2.86284 R7 2.05580 -0.00028 -0.00025 -0.00244 -0.00269 2.05311 R8 4.15984 0.01272 0.00000 0.00000 0.00000 4.15984 R9 2.92034 -0.00024 -0.00195 0.00604 0.00456 2.92490 R10 2.11202 -0.00109 -0.00197 0.00341 0.00144 2.11347 R11 2.07387 0.00209 0.00037 0.00607 0.00644 2.08031 R12 2.84997 0.00147 -0.00160 0.00902 0.00738 2.85735 R13 2.10724 -0.00183 0.00012 -0.00298 -0.00286 2.10438 R14 2.08074 0.00188 -0.00079 0.00959 0.00881 2.08955 R15 2.06223 -0.00037 -0.00113 0.00299 0.00186 2.06409 R16 4.15740 0.02124 0.00000 0.00000 0.00000 4.15740 R17 3.87805 0.00132 -0.15808 0.38461 0.22725 4.10530 R18 2.61926 -0.00144 0.00370 -0.01349 -0.01043 2.60883 R19 2.02283 -0.00018 0.00262 -0.00623 -0.00361 2.01922 R20 2.67271 0.00228 0.00311 -0.01821 -0.01511 2.65760 R21 2.02803 -0.00147 0.00035 -0.00751 -0.00716 2.02087 R22 2.68086 -0.00826 0.00300 -0.01770 -0.01566 2.66520 R23 2.05043 -0.00015 -0.00061 0.00030 -0.00030 2.05013 R24 2.06452 0.00588 0.01355 -0.00903 0.00553 2.07005 R25 2.74563 0.00126 0.00285 -0.00901 -0.00564 2.73999 R26 2.76323 0.00047 0.00444 -0.00419 -0.00037 2.76286 A1 2.07096 0.00133 -0.00689 0.01984 0.01450 2.08546 A2 2.08201 -0.00105 0.00160 -0.00970 -0.00894 2.07307 A3 2.11256 -0.00051 0.00395 -0.00685 -0.00329 2.10928 A4 2.03773 -0.00188 0.00546 -0.00733 -0.00294 2.03478 A5 2.07109 -0.00327 -0.00700 0.04266 0.03107 2.10215 A6 2.15151 0.00535 -0.00717 -0.00793 -0.01208 2.13943 A7 2.04816 0.00148 0.00663 0.00628 0.01238 2.06054 A8 2.12235 -0.00060 -0.00095 -0.00488 -0.00544 2.11691 A9 2.04012 -0.00044 -0.00213 0.00124 -0.00081 2.03932 A10 1.95821 0.00021 -0.00140 0.01087 0.01040 1.96860 A11 1.85039 0.00010 0.00473 -0.00785 -0.00344 1.84695 A12 1.97522 -0.00041 -0.00454 0.00286 -0.00192 1.97330 A13 1.88485 0.00080 0.00354 -0.00630 -0.00320 1.88165 A14 1.94551 -0.00057 -0.00171 0.00022 -0.00154 1.94397 A15 1.84080 -0.00003 0.00024 -0.00172 -0.00139 1.83941 A16 1.95032 0.00096 0.00430 -0.00963 -0.00530 1.94502 A17 1.89559 -0.00001 -0.00284 0.00974 0.00660 1.90219 A18 1.93994 -0.00021 0.00222 -0.00729 -0.00481 1.93512 A19 1.88808 -0.00003 -0.00753 0.01919 0.01171 1.89980 A20 1.95079 -0.00080 0.00099 -0.00376 -0.00286 1.94793 A21 1.83387 0.00006 0.00213 -0.00658 -0.00443 1.82944 A22 2.12063 -0.00190 -0.00157 0.01168 0.00915 2.12978 A23 2.09669 0.00112 0.00263 -0.00459 -0.00160 2.09508 A24 2.00829 0.00066 -0.00149 0.00294 0.00168 2.00997 A25 1.39554 0.00487 0.04807 -0.06136 -0.00142 1.39412 A26 2.32692 -0.00038 0.00807 -0.00876 -0.00110 2.32582 A27 1.90694 0.00047 -0.00676 0.00782 0.00252 1.90946 A28 1.95565 -0.00144 0.00342 0.00423 0.00709 1.96274 A29 2.31295 0.00072 0.00211 0.00071 0.00294 2.31589 A30 1.90353 0.00345 0.00212 -0.00295 -0.00214 1.90139 A31 1.97149 -0.00165 -0.00531 0.01004 0.00520 1.97669 A32 1.93989 -0.00601 0.00231 -0.01550 -0.01234 1.92756 A33 1.93372 0.00370 -0.00988 -0.00119 -0.01301 1.92071 A34 1.77978 0.01117 -0.01165 0.01249 -0.00106 1.77872 A35 1.80796 -0.01486 0.01791 0.00712 0.02925 1.83721 A36 1.84266 0.00221 -0.00609 -0.00327 -0.00955 1.83312 A37 2.70158 -0.00251 0.06691 -0.11000 -0.04452 2.65706 A38 1.82304 -0.00119 -0.00831 0.00658 -0.00024 1.82280 A39 1.83753 -0.00478 -0.00078 -0.00323 -0.00424 1.83329 A40 3.71967 0.00516 -0.00934 -0.00301 -0.01340 3.70628 A41 3.98222 -0.00887 -0.00084 -0.00070 0.00063 3.98286 D1 0.04378 0.00230 0.00786 -0.00408 0.00305 0.04683 D2 -2.87733 0.00062 0.04261 -0.13301 -0.09541 -2.97274 D3 2.98676 0.00093 0.00127 0.01340 0.01581 3.00256 D4 0.06565 -0.00074 0.03602 -0.11553 -0.08265 -0.01701 D5 -0.58664 -0.00110 -0.01242 0.05120 0.03980 -0.54684 D6 2.93061 -0.00084 -0.01080 0.01913 0.00915 2.93976 D7 2.75718 0.00035 -0.00536 0.03367 0.02738 2.78455 D8 -0.00876 0.00061 -0.00375 0.00160 -0.00327 -0.01203 D9 0.67520 -0.00153 -0.01136 -0.02505 -0.03622 0.63898 D10 -2.87890 -0.00042 -0.00172 -0.01749 -0.01924 -2.89814 D11 -2.69798 -0.00101 -0.04767 0.11733 0.07051 -2.62747 D12 0.03111 0.00009 -0.03803 0.12489 0.08750 0.11860 D13 1.28285 -0.01021 0.03202 -0.03907 0.00182 1.28467 D14 -1.62298 -0.01093 0.06673 -0.17762 -0.10440 -1.72738 D15 -0.83952 -0.00007 0.02311 -0.00090 0.02264 -0.81688 D16 1.21408 0.00107 0.02954 -0.00745 0.02226 1.23634 D17 -3.05962 0.00088 0.03031 -0.01280 0.01752 -3.04210 D18 2.69496 -0.00106 0.01379 -0.00655 0.00771 2.70266 D19 -1.53462 0.00008 0.02022 -0.01310 0.00732 -1.52730 D20 0.47486 -0.00011 0.02099 -0.01846 0.00259 0.47744 D21 0.30492 -0.00043 -0.02550 0.03887 0.01319 0.31811 D22 2.38634 0.00010 -0.03405 0.06303 0.02873 2.41508 D23 -1.88765 0.00005 -0.03193 0.05676 0.02456 -1.86309 D24 -1.72806 -0.00117 -0.03269 0.04618 0.01349 -1.71457 D25 0.35336 -0.00063 -0.04124 0.07034 0.02904 0.38240 D26 2.36255 -0.00069 -0.03911 0.06407 0.02487 2.38741 D27 2.54083 -0.00129 -0.03412 0.05184 0.01788 2.55870 D28 -1.66094 -0.00075 -0.04267 0.07601 0.03342 -1.62752 D29 0.34825 -0.00081 -0.04055 0.06973 0.02925 0.37750 D30 0.36813 -0.00004 0.02311 -0.07094 -0.04843 0.31971 D31 -3.13135 -0.00016 0.02242 -0.04204 -0.01993 3.13190 D32 -1.71772 -0.00058 0.02890 -0.08951 -0.06095 -1.77867 D33 1.06598 -0.00070 0.02821 -0.06061 -0.03245 1.03353 D34 2.55472 -0.00019 0.03026 -0.09092 -0.06098 2.49374 D35 -0.94477 -0.00031 0.02957 -0.06202 -0.03248 -0.97725 D36 1.03402 0.01690 -0.17346 -0.06781 -0.22831 0.80571 D37 0.12323 0.00166 -0.00830 -0.00501 -0.01420 0.10903 D38 -2.51687 -0.00427 -0.00413 -0.02681 -0.03037 -2.54724 D39 2.76187 -0.00208 0.00393 0.00576 0.01002 2.77189 D40 0.12177 -0.00801 0.00810 -0.01605 -0.00616 0.11561 D41 0.16182 0.00743 0.01437 0.00889 0.02200 0.18382 D42 2.91541 0.00474 0.02588 0.01281 0.03851 2.95393 D43 -0.35401 0.00551 -0.02683 0.01554 -0.01301 -0.36702 D44 -3.10063 0.00044 -0.02543 0.00046 -0.02553 -3.12616 D45 0.05616 0.01886 0.17642 0.17171 0.35186 0.40802 D46 -1.85483 0.01740 0.18172 0.16888 0.35331 -1.50152 D47 2.54177 0.00222 0.01921 -0.02189 -0.00293 2.53884 D48 -1.44045 0.01109 0.02006 -0.02119 -0.00356 -1.44401 D49 0.44391 -0.00029 0.03344 -0.00997 0.02475 0.46866 D50 -2.47702 0.00010 -0.02494 0.02388 -0.00039 -2.47741 D51 1.48882 0.00377 -0.03938 0.01775 -0.02137 1.46746 D52 -0.37512 -0.00375 -0.03085 0.00263 -0.02751 -0.40262 Item Value Threshold Converged? Maximum Force 0.018700 0.000450 NO RMS Force 0.004555 0.000300 NO Maximum Displacement 0.445755 0.001800 NO RMS Displacement 0.113177 0.001200 NO Predicted change in Energy=-6.533312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565695 1.277606 2.415280 2 6 0 0.856197 1.341652 2.538130 3 6 0 1.450566 2.539617 2.205674 4 6 0 0.718952 3.819334 2.555158 5 6 0 -0.776110 3.783386 2.156220 6 6 0 -1.253754 2.366806 1.929423 7 1 0 -1.058617 0.317968 2.540436 8 1 0 1.434799 0.440077 2.770510 9 1 0 2.523709 2.613966 2.053266 10 1 0 0.773840 3.907594 3.668717 11 1 0 -1.380043 4.240356 2.972634 12 1 0 -2.306161 2.270115 1.653488 13 1 0 1.216682 4.720724 2.165749 14 1 0 -0.963898 4.422629 1.273741 15 6 0 -0.301588 2.293931 -0.052512 16 6 0 1.052302 2.547225 0.040724 17 6 0 0.815893 0.332990 -0.349826 18 1 0 -1.149868 2.911423 -0.254683 19 1 0 1.624068 3.450702 0.020023 20 1 0 0.960419 -0.362667 -1.169665 21 1 0 0.914617 0.036855 0.700179 22 8 0 1.761765 1.428034 -0.442179 23 8 0 -0.501023 0.959981 -0.450749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428625 0.000000 3 C 2.387868 1.378013 0.000000 4 C 2.851362 2.481539 1.514951 0.000000 5 C 2.527908 2.961814 2.550979 1.547790 0.000000 6 C 1.376895 2.423501 2.723881 2.528429 1.512044 7 H 1.086067 2.171278 3.368054 3.926772 3.498079 8 H 2.197640 1.096184 2.174248 3.460953 4.055020 9 H 3.385459 2.152783 1.086459 2.227546 3.502421 10 H 3.206602 2.805186 2.114194 1.118399 2.169198 11 H 3.122770 3.686739 3.390145 2.181129 1.113592 12 H 2.143507 3.412498 3.806644 3.516304 2.209928 13 H 3.885125 3.418587 2.193974 1.100853 2.202252 14 H 3.369399 3.795240 3.200605 2.199540 1.105742 15 C 2.681915 2.993113 2.868765 3.188778 2.705946 16 C 3.141395 2.780089 2.201290 2.837563 3.057206 17 C 3.232166 3.059299 3.435490 4.539044 4.551919 18 H 3.184229 3.779984 3.599146 3.494567 2.590843 19 H 3.905722 3.373215 2.374290 2.716991 3.230306 20 H 4.227452 4.082072 4.478438 5.605511 5.591672 21 H 2.583091 2.254767 2.969441 4.217391 4.360632 22 O 3.688465 3.116049 2.888527 3.973640 4.328992 23 O 2.884301 3.304711 3.655207 4.324317 3.852736 6 7 8 9 10 6 C 0.000000 7 H 2.146894 0.000000 8 H 3.412921 2.506984 0.000000 9 H 3.787566 4.282756 2.534947 0.000000 10 H 3.083879 4.185252 3.642433 2.710204 0.000000 11 H 2.148121 3.959197 4.733530 4.327778 2.287897 12 H 1.092268 2.480710 4.311793 4.858570 4.028510 13 H 3.420502 4.970074 4.328654 2.481815 1.765276 14 H 2.177233 4.296712 4.884136 4.005287 3.003482 15 C 2.200000 3.346775 3.797535 3.538224 4.196189 16 C 2.986240 3.959056 3.469597 2.493956 3.884646 17 C 3.689827 3.444942 3.182924 3.727510 5.378499 18 H 2.253379 3.814056 4.683999 4.348595 4.481749 19 H 3.619738 4.833560 4.082262 2.375617 3.774203 20 H 4.685823 4.278390 4.049001 4.657413 6.455996 21 H 3.411972 2.712789 2.172429 3.325887 4.880027 22 O 3.949576 4.252387 3.377031 2.866049 4.901396 23 O 2.865481 3.109707 3.793971 4.260840 5.223380 11 12 13 14 15 11 H 0.000000 12 H 2.545523 0.000000 13 H 2.761303 4.321842 0.000000 14 H 1.758590 2.564994 2.374756 0.000000 15 C 3.755415 2.632360 3.621484 2.594023 0.000000 16 C 4.168823 3.735917 3.044150 3.017040 1.380532 17 C 5.579281 4.184847 5.073554 4.746448 2.276499 18 H 3.497801 2.321509 3.838309 2.157408 1.068527 19 H 4.285574 4.416865 2.526472 3.035461 2.247561 20 H 6.619987 5.056905 6.085353 5.707214 3.146142 21 H 5.300843 4.033567 4.917090 4.805498 2.672095 22 O 5.425962 4.652843 4.235589 4.397866 2.271353 23 O 4.822145 3.066397 4.892828 3.895902 1.406339 16 17 18 19 20 16 C 0.000000 17 C 2.260808 0.000000 18 H 2.251546 3.243699 0.000000 19 H 1.069400 3.241922 2.839192 0.000000 20 H 3.152928 1.084880 4.001271 4.049391 0.000000 21 H 2.599191 1.095423 3.665652 3.552504 1.912598 22 O 1.410362 1.449939 3.273104 2.079369 2.092367 23 O 2.274579 1.462044 2.065809 3.307769 2.098107 21 22 23 21 H 0.000000 22 O 1.989478 0.000000 23 O 2.044709 2.310705 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697095 0.901393 1.326425 2 6 0 0.520400 -0.502156 1.525926 3 6 0 0.863304 -1.322655 0.473253 4 6 0 2.065907 -0.941057 -0.365320 5 6 0 2.064431 0.552630 -0.770972 6 6 0 1.135855 1.362486 0.105474 7 1 0 0.318114 1.588084 2.077671 8 1 0 0.025406 -0.876785 2.429393 9 1 0 0.558262 -2.365100 0.447742 10 1 0 2.959073 -1.118301 0.284029 11 1 0 3.097362 0.956399 -0.670419 12 1 0 1.095261 2.429899 -0.122628 13 1 0 2.206429 -1.594376 -1.240137 14 1 0 1.818108 0.669638 -1.842560 15 6 0 -0.631260 0.641589 -0.988881 16 6 0 -0.701029 -0.736885 -0.960419 17 6 0 -2.291086 0.038137 0.447528 18 1 0 -0.226750 1.340020 -1.689107 19 1 0 -0.293388 -1.496759 -1.592903 20 1 0 -3.371397 0.134641 0.471549 21 1 0 -1.689183 -0.087176 1.354149 22 8 0 -1.903490 -1.121541 -0.331729 23 8 0 -1.701386 1.178907 -0.251379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9430364 1.0788128 1.0006294 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7004025541 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997682 0.064040 0.003858 0.022668 Ang= 7.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.278532623179E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 1.0001 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 -0.002979327 0.003224317 0.000851112 2 6 0.001678164 0.005746004 0.004394946 3 6 0.003053667 -0.001999076 0.016925378 4 6 -0.002838885 -0.002959410 -0.000840438 5 6 0.003961427 -0.001792448 0.002702529 6 6 -0.003183471 -0.002478465 0.018610468 7 1 -0.000391046 -0.000580656 -0.000607997 8 1 -0.003473349 0.004766476 -0.004185882 9 1 0.000980062 0.000789001 0.002032109 10 1 0.000998902 0.000944140 -0.001866323 11 1 0.000760884 -0.001810671 -0.001108865 12 1 0.001670090 0.000273694 -0.000324050 13 1 0.000017355 -0.000941187 -0.002362464 14 1 0.000100103 -0.000035638 0.000111721 15 6 0.001520135 0.002649548 -0.018384428 16 6 -0.005498556 0.008199594 -0.012819772 17 6 -0.000602691 0.005681383 0.003658641 18 1 -0.001955934 0.000752605 -0.002043418 19 1 0.001517096 -0.000265763 -0.000718858 20 1 -0.000203434 0.000060841 -0.000941673 21 1 -0.000791684 -0.019855364 0.000487785 22 8 0.007315054 0.002712732 -0.000063553 23 8 -0.001654562 -0.003081657 -0.003506969 ------------------------------------------------------------------- Cartesian Forces: Max 0.019855364 RMS 0.005394772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017818975 RMS 0.004932727 Search for a local minimum. Step number 18 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -3.12D-03 DEPred=-6.53D-03 R= 4.78D-01 Trust test= 4.78D-01 RLast= 6.54D-01 DXMaxT set to 2.90D+00 ITU= 0 0 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00417 0.00718 0.01150 0.01439 0.01784 Eigenvalues --- 0.02093 0.02200 0.02287 0.02412 0.02693 Eigenvalues --- 0.02806 0.03052 0.03959 0.04544 0.04866 Eigenvalues --- 0.05455 0.06651 0.06710 0.07026 0.07426 Eigenvalues --- 0.09698 0.10014 0.10264 0.11481 0.12488 Eigenvalues --- 0.13604 0.14281 0.14861 0.15170 0.15762 Eigenvalues --- 0.17726 0.19683 0.20235 0.21537 0.22375 Eigenvalues --- 0.23635 0.26087 0.27362 0.28627 0.30238 Eigenvalues --- 0.31164 0.31521 0.32007 0.33687 0.33739 Eigenvalues --- 0.33834 0.34425 0.36506 0.37020 0.37227 Eigenvalues --- 0.37238 0.37351 0.39362 0.39778 0.42593 Eigenvalues --- 0.45569 0.46135 0.49245 0.55595 0.90120 Eigenvalues --- 1.641641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56706939D-03 EMin= 4.17053481D-03 Quartic linear search produced a step of -0.29326. Iteration 1 RMS(Cart)= 0.04149310 RMS(Int)= 0.00100099 Iteration 2 RMS(Cart)= 0.00182324 RMS(Int)= 0.00030702 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00030702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030702 Iteration 1 RMS(Cart)= 0.00013386 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00000723 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69971 -0.00235 0.00025 0.00421 0.00439 2.70410 R2 2.60195 -0.00739 -0.00217 -0.00852 -0.01066 2.59130 R3 2.05237 0.00062 -0.00045 0.00268 0.00222 2.05459 R4 2.60407 -0.00356 -0.00029 -0.00854 -0.00894 2.59513 R5 2.07149 -0.00722 -0.00387 0.00896 0.00489 2.07637 R6 2.86284 -0.00585 -0.00262 -0.00665 -0.00938 2.85346 R7 2.05311 0.00074 0.00079 0.00058 0.00137 2.05448 R8 4.15984 0.01730 0.00000 0.00000 0.00000 4.15984 R9 2.92490 -0.00510 -0.00134 -0.01233 -0.01366 2.91124 R10 2.11347 -0.00173 -0.00042 -0.00724 -0.00767 2.10580 R11 2.08031 0.00007 -0.00189 0.00417 0.00228 2.08259 R12 2.85735 -0.00178 -0.00216 -0.00351 -0.00560 2.85175 R13 2.10438 -0.00197 0.00084 -0.00862 -0.00778 2.09661 R14 2.08955 -0.00013 -0.00258 0.00259 0.00001 2.08956 R15 2.06409 -0.00155 -0.00055 -0.00268 -0.00322 2.06086 R16 4.15740 0.01563 0.00000 0.00000 0.00000 4.15740 R17 4.10530 0.00454 -0.06664 -0.02684 -0.09310 4.01220 R18 2.60883 0.00529 0.00306 0.01846 0.02150 2.63032 R19 2.01922 0.00237 0.00106 0.00659 0.00765 2.02687 R20 2.65760 0.00239 0.00443 0.01662 0.02098 2.67858 R21 2.02087 0.00060 0.00210 -0.00061 0.00149 2.02236 R22 2.66520 0.00953 0.00459 0.01063 0.01526 2.68046 R23 2.05013 0.00065 0.00009 -0.00191 -0.00182 2.04830 R24 2.07005 0.00850 -0.00162 0.00967 0.00840 2.07845 R25 2.73999 0.00892 0.00166 0.01880 0.02044 2.76043 R26 2.76286 0.00404 0.00011 0.00803 0.00820 2.77107 A1 2.08546 -0.00363 -0.00425 -0.00365 -0.00811 2.07735 A2 2.07307 0.00216 0.00262 -0.00223 0.00026 2.07334 A3 2.10928 0.00141 0.00096 0.00133 0.00220 2.11147 A4 2.03478 0.00348 0.00086 0.00427 0.00533 2.04012 A5 2.10215 0.00256 -0.00911 -0.02848 -0.03719 2.06496 A6 2.13943 -0.00614 0.00354 0.02153 0.02456 2.16399 A7 2.06054 -0.00019 -0.00363 0.00747 0.00392 2.06446 A8 2.11691 0.00125 0.00160 0.00209 0.00361 2.12052 A9 2.03932 -0.00080 0.00024 -0.00667 -0.00636 2.03296 A10 1.96860 -0.00130 -0.00305 0.00310 -0.00027 1.96833 A11 1.84695 0.00058 0.00101 0.00614 0.00718 1.85412 A12 1.97330 -0.00041 0.00056 -0.01082 -0.01020 1.96310 A13 1.88165 0.00005 0.00094 0.00969 0.01076 1.89241 A14 1.94397 0.00112 0.00045 -0.00661 -0.00622 1.93775 A15 1.83941 0.00005 0.00041 0.00028 0.00070 1.84011 A16 1.94502 0.00144 0.00155 0.00710 0.00869 1.95371 A17 1.90219 0.00022 -0.00193 0.00720 0.00528 1.90747 A18 1.93512 -0.00076 0.00141 -0.00768 -0.00628 1.92884 A19 1.89980 -0.00082 -0.00344 0.00017 -0.00332 1.89647 A20 1.94793 -0.00056 0.00084 -0.00748 -0.00663 1.94130 A21 1.82944 0.00042 0.00130 0.00081 0.00210 1.83155 A22 2.12978 0.00132 -0.00268 -0.00303 -0.00572 2.12407 A23 2.09508 -0.00055 0.00047 0.00351 0.00403 2.09912 A24 2.00997 -0.00046 -0.00049 0.00032 -0.00014 2.00983 A25 1.39412 0.01151 0.00042 0.05851 0.05969 1.45381 A26 2.32582 0.00132 0.00032 0.00974 0.01008 2.33590 A27 1.90946 -0.00149 -0.00074 -0.00242 -0.00329 1.90617 A28 1.96274 0.00026 -0.00208 -0.00693 -0.00893 1.95381 A29 2.31589 0.00129 -0.00086 0.01180 0.01081 2.32670 A30 1.90139 -0.00174 0.00063 -0.00270 -0.00193 1.89947 A31 1.97669 -0.00093 -0.00153 -0.01511 -0.01669 1.96000 A32 1.92756 0.00064 0.00362 -0.01779 -0.01442 1.91313 A33 1.92071 -0.00322 0.00382 -0.01114 -0.00728 1.91344 A34 1.77872 0.00021 0.00031 0.02293 0.02391 1.80263 A35 1.83721 0.01471 -0.00858 0.00953 0.00081 1.83803 A36 1.83312 -0.00515 0.00280 -0.00498 -0.00226 1.83086 A37 2.65706 -0.01194 0.01306 -0.04341 -0.02818 2.62888 A38 1.82280 0.00134 0.00007 0.00214 0.00222 1.82502 A39 1.83329 0.00598 0.00124 0.00135 0.00274 1.83603 A40 3.70628 0.00085 0.00393 0.00514 0.00949 3.71576 A41 3.98286 0.00795 -0.00019 -0.00808 -0.00813 3.97472 D1 0.04683 -0.00029 -0.00089 0.00649 0.00583 0.05266 D2 -2.97274 0.00105 0.02798 0.02870 0.05628 -2.91646 D3 3.00256 -0.00049 -0.00464 -0.02059 -0.02495 2.97761 D4 -0.01701 0.00085 0.02424 0.00162 0.02550 0.00849 D5 -0.54684 0.00125 -0.01167 -0.00583 -0.01762 -0.56446 D6 2.93976 0.00025 -0.00268 -0.00869 -0.01140 2.92836 D7 2.78455 0.00139 -0.00803 0.02223 0.01410 2.79866 D8 -0.01203 0.00039 0.00096 0.01936 0.02032 0.00828 D9 0.63898 -0.00057 0.01062 -0.01759 -0.00701 0.63197 D10 -2.89814 -0.00003 0.00564 -0.01081 -0.00507 -2.90321 D11 -2.62747 -0.00126 -0.02068 -0.04414 -0.06540 -2.69286 D12 0.11860 -0.00072 -0.02566 -0.03736 -0.06345 0.05515 D13 1.28467 0.00710 -0.00053 -0.01391 -0.01536 1.26932 D14 -1.72738 0.00779 0.03062 0.01119 0.04077 -1.68662 D15 -0.81688 0.00220 -0.00664 0.03099 0.02422 -0.79266 D16 1.23634 0.00193 -0.00653 0.04823 0.04168 1.27802 D17 -3.04210 0.00212 -0.00514 0.04675 0.04158 -3.00052 D18 2.70266 0.00123 -0.00226 0.02270 0.02025 2.72291 D19 -1.52730 0.00095 -0.00215 0.03994 0.03770 -1.48960 D20 0.47744 0.00114 -0.00076 0.03845 0.03761 0.51505 D21 0.31811 -0.00018 -0.00387 -0.02851 -0.03236 0.28575 D22 2.41508 -0.00016 -0.00843 -0.01915 -0.02750 2.38757 D23 -1.86309 0.00006 -0.00720 -0.01827 -0.02542 -1.88851 D24 -1.71457 -0.00018 -0.00396 -0.04388 -0.04788 -1.76245 D25 0.38240 -0.00016 -0.00852 -0.03452 -0.04303 0.33937 D26 2.38741 0.00005 -0.00729 -0.03364 -0.04094 2.34647 D27 2.55870 -0.00087 -0.00524 -0.04631 -0.05162 2.50709 D28 -1.62752 -0.00085 -0.00980 -0.03695 -0.04676 -1.67428 D29 0.37750 -0.00064 -0.00858 -0.03607 -0.04468 0.33282 D30 0.31971 0.00014 0.01420 0.01928 0.03358 0.35328 D31 3.13190 0.00105 0.00585 0.02265 0.02850 -3.12278 D32 -1.77867 -0.00050 0.01787 0.00579 0.02374 -1.75493 D33 1.03353 0.00042 0.00952 0.00917 0.01867 1.05219 D34 2.49374 -0.00020 0.01788 0.00893 0.02686 2.52060 D35 -0.97725 0.00072 0.00953 0.01230 0.02179 -0.95546 D36 0.80571 -0.01782 0.06695 -0.06504 0.00112 0.80683 D37 0.10903 -0.00093 0.00416 -0.02891 -0.02466 0.08437 D38 -2.54724 0.00307 0.00891 -0.00832 0.00059 -2.54665 D39 2.77189 -0.00083 -0.00294 -0.03065 -0.03376 2.73813 D40 0.11561 0.00317 0.00181 -0.01007 -0.00851 0.10710 D41 0.18382 -0.00108 -0.00645 0.01741 0.01121 0.19503 D42 2.95393 -0.00056 -0.01129 0.02079 0.00960 2.96353 D43 -0.36702 -0.00356 0.00382 -0.00105 0.00297 -0.36405 D44 -3.12616 -0.00115 0.00749 0.00766 0.01499 -3.11116 D45 0.40802 -0.01438 -0.10319 0.04446 -0.05891 0.34911 D46 -1.50152 -0.01358 -0.10361 0.03848 -0.06556 -1.56708 D47 2.53884 -0.00507 0.00086 -0.01340 -0.01266 2.52618 D48 -1.44401 -0.01303 0.00104 -0.00532 -0.00453 -1.44854 D49 0.46866 0.00134 -0.00726 0.01168 0.00433 0.47298 D50 -2.47741 0.00344 0.00012 0.01280 0.01306 -2.46435 D51 1.46746 0.00336 0.00627 0.01020 0.01704 1.48450 D52 -0.40262 -0.00034 0.00807 -0.01665 -0.00873 -0.41135 Item Value Threshold Converged? Maximum Force 0.018213 0.000450 NO RMS Force 0.004477 0.000300 NO Maximum Displacement 0.157302 0.001800 NO RMS Displacement 0.041055 0.001200 NO Predicted change in Energy=-2.239822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578842 1.289819 2.426267 2 6 0 0.845727 1.344072 2.549829 3 6 0 1.453229 2.530141 2.218026 4 6 0 0.739089 3.817899 2.552310 5 6 0 -0.753998 3.787440 2.174022 6 6 0 -1.245837 2.381379 1.932346 7 1 0 -1.077260 0.329116 2.529844 8 1 0 1.388566 0.407437 2.737805 9 1 0 2.528466 2.596059 2.071456 10 1 0 0.820169 3.941423 3.656812 11 1 0 -1.349541 4.235473 2.995930 12 1 0 -2.294062 2.300330 1.642552 13 1 0 1.238297 4.700720 2.121092 14 1 0 -0.945079 4.434561 1.298007 15 6 0 -0.347481 2.268512 -0.072702 16 6 0 1.004984 2.568144 0.063191 17 6 0 0.847421 0.332414 -0.342606 18 1 0 -1.218262 2.851614 -0.301051 19 1 0 1.559880 3.483002 0.042540 20 1 0 1.043660 -0.338829 -1.170733 21 1 0 0.907930 0.012204 0.707878 22 8 0 1.767102 1.465785 -0.401510 23 8 0 -0.487107 0.921591 -0.491566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430946 0.000000 3 C 2.389785 1.373285 0.000000 4 C 2.853772 2.476125 1.509988 0.000000 5 C 2.516429 2.944554 2.540588 1.540564 0.000000 6 C 1.371256 2.414939 2.718216 2.527424 1.509080 7 H 1.087244 2.174491 3.368251 3.933349 3.491578 8 H 2.178612 1.098770 2.186372 3.476706 4.041393 9 H 3.389324 2.151261 1.087181 2.219456 3.493491 10 H 3.240752 2.823526 2.112484 1.114342 2.168036 11 H 3.097640 3.657651 3.371767 2.175670 1.109477 12 H 2.139467 3.405269 3.798180 3.511506 2.205845 13 H 3.876773 3.406614 2.183348 1.102058 2.192287 14 H 3.361026 3.784860 3.197676 2.188600 1.105748 15 C 2.693736 3.025890 2.925481 3.236035 2.742292 16 C 3.118773 2.776164 2.201290 2.797910 3.006045 17 C 3.258452 3.064251 3.428387 4.532204 4.564555 18 H 3.207230 3.828872 3.685914 3.592576 2.686503 19 H 3.881537 3.372171 2.377406 2.661728 3.160684 20 H 4.268890 4.088266 4.458971 5.588578 5.607589 21 H 2.606847 2.273879 2.986286 4.232464 4.377669 22 O 3.678416 3.094213 2.844880 3.913350 4.287120 23 O 2.942406 3.347390 3.700571 4.376909 3.922968 6 7 8 9 10 6 C 0.000000 7 H 2.144110 0.000000 8 H 3.388996 2.475819 0.000000 9 H 3.782962 4.283738 2.556064 0.000000 10 H 3.110611 4.233091 3.695499 2.691029 0.000000 11 H 2.140008 3.943476 4.713568 4.310600 2.287110 12 H 1.090562 2.480641 4.283033 4.850587 4.055720 13 H 3.403805 4.963850 4.339954 2.469129 1.763462 14 H 2.169884 4.288306 4.872027 4.005475 2.987181 15 C 2.200000 3.326723 3.791624 3.602191 4.251037 16 C 2.931691 3.928531 3.459675 2.520894 3.851514 17 C 3.708826 3.457655 3.128481 3.711832 5.387117 18 H 2.282530 3.794318 4.690864 4.442080 4.583402 19 H 3.557666 4.805017 4.093031 2.416884 3.717564 20 H 4.719155 4.317259 3.994063 4.618443 6.455672 21 H 3.427976 2.713111 2.123164 3.340927 4.913520 22 O 3.919566 4.239723 3.334470 2.823608 4.847210 23 O 2.929505 3.135000 3.769793 4.297279 5.295035 11 12 13 14 15 11 H 0.000000 12 H 2.543331 0.000000 13 H 2.771047 4.297491 0.000000 14 H 1.756749 2.548216 2.348498 0.000000 15 C 3.780154 2.594665 3.639102 2.632059 0.000000 16 C 4.113968 3.667398 2.972755 2.968338 1.391908 17 C 5.586263 4.205052 5.030377 4.767838 2.291095 18 H 3.578043 2.288854 3.914161 2.266569 1.072572 19 H 4.213485 4.337236 2.430356 2.959135 2.264132 20 H 6.634210 5.100992 6.022546 5.730185 3.152646 21 H 5.307293 4.044983 4.908004 4.831059 2.697460 22 O 5.378405 4.622522 4.136178 4.365538 2.285596 23 O 4.887560 3.117766 4.907629 3.969039 1.417441 16 17 18 19 20 16 C 0.000000 17 C 2.277715 0.000000 18 H 2.270650 3.258089 0.000000 19 H 1.070188 3.253020 2.869631 0.000000 20 H 3.158252 1.083915 4.006441 4.042884 0.000000 21 H 2.637777 1.099869 3.687937 3.593627 1.915940 22 O 1.418439 1.460757 3.292874 2.075883 2.090862 23 O 2.290246 1.466385 2.072649 3.322086 2.095991 21 22 23 21 H 0.000000 22 O 2.020350 0.000000 23 O 2.052261 2.320715 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701439 0.887843 1.341985 2 6 0 0.536101 -0.522755 1.516575 3 6 0 0.879219 -1.324357 0.455625 4 6 0 2.066392 -0.925513 -0.387944 5 6 0 2.065177 0.572101 -0.749173 6 6 0 1.124976 1.362744 0.127314 7 1 0 0.298283 1.559630 2.095821 8 1 0 -0.001930 -0.878240 2.406209 9 1 0 0.585903 -2.370471 0.415943 10 1 0 2.971057 -1.138857 0.226728 11 1 0 3.090150 0.979166 -0.628064 12 1 0 1.069239 2.428753 -0.095944 13 1 0 2.170963 -1.549765 -1.290112 14 1 0 1.827465 0.712257 -1.819934 15 6 0 -0.664547 0.709056 -0.972821 16 6 0 -0.656182 -0.682770 -0.985412 17 6 0 -2.296103 -0.031622 0.454952 18 1 0 -0.305274 1.460252 -1.648868 19 1 0 -0.229034 -1.408364 -1.645987 20 1 0 -3.379629 -0.003530 0.462354 21 1 0 -1.698803 -0.128769 1.373378 22 8 0 -1.840232 -1.153403 -0.362116 23 8 0 -1.776921 1.162100 -0.220150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9368646 1.0765129 0.9977000 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3238069392 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.012291 -0.000189 -0.007512 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = 0.257846857949E-03 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0000 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 0.000401322 -0.001270165 0.000203749 2 6 -0.001877961 -0.001794882 0.002370158 3 6 0.005466326 -0.001979587 0.015877217 4 6 -0.000027681 0.000147928 -0.000327650 5 6 0.001079804 -0.000521805 -0.001170463 6 6 -0.007471557 -0.000362486 0.015888749 7 1 -0.000089391 -0.000030866 0.000327093 8 1 -0.001188889 0.007472534 -0.002310289 9 1 0.000860250 0.000138133 0.001045608 10 1 0.000750113 0.000984501 0.000001361 11 1 -0.000408216 -0.000681857 0.000556750 12 1 0.000137325 0.000201193 0.000097769 13 1 0.000276233 -0.000195276 -0.001590958 14 1 -0.000343290 0.000469304 -0.000326135 15 6 0.013893906 0.000193323 -0.016561195 16 6 -0.012323979 -0.002139014 -0.018402838 17 6 -0.001236223 0.013213341 0.003654530 18 1 0.000777396 -0.000828832 -0.000439866 19 1 -0.000203178 -0.000389186 -0.000270802 20 1 -0.000030655 -0.000762340 -0.000842470 21 1 0.000695632 -0.016035179 -0.002857406 22 8 -0.002443132 0.000388108 0.003475990 23 8 0.003305843 0.003783112 0.001601099 ------------------------------------------------------------------- Cartesian Forces: Max 0.018402838 RMS 0.005579954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016041385 RMS 0.002934250 Search for a local minimum. Step number 19 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -2.53D-03 DEPred=-2.24D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 4.8702D+00 8.0957D-01 Trust test= 1.13D+00 RLast= 2.70D-01 DXMaxT set to 2.90D+00 ITU= 1 0 0 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00727 0.01200 0.01428 0.01639 Eigenvalues --- 0.02082 0.02199 0.02303 0.02341 0.02662 Eigenvalues --- 0.02695 0.03063 0.03937 0.04547 0.04781 Eigenvalues --- 0.05130 0.05721 0.06685 0.06995 0.07337 Eigenvalues --- 0.09763 0.09949 0.10193 0.10680 0.12468 Eigenvalues --- 0.13520 0.14219 0.14886 0.15114 0.15668 Eigenvalues --- 0.17396 0.19426 0.20071 0.20827 0.21481 Eigenvalues --- 0.22439 0.25848 0.27731 0.28593 0.30066 Eigenvalues --- 0.30883 0.31411 0.31957 0.33686 0.33720 Eigenvalues --- 0.33799 0.34968 0.36734 0.37121 0.37215 Eigenvalues --- 0.37230 0.37364 0.39314 0.41225 0.43664 Eigenvalues --- 0.46039 0.46449 0.50173 0.64724 0.84588 Eigenvalues --- 1.615541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10923856D-03 EMin= 4.92163762D-03 Quartic linear search produced a step of 0.25384. Iteration 1 RMS(Cart)= 0.03345853 RMS(Int)= 0.00163125 Iteration 2 RMS(Cart)= 0.00268118 RMS(Int)= 0.00017317 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00017315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017315 Iteration 1 RMS(Cart)= 0.00007164 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000730 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70410 -0.00106 0.00111 0.00168 0.00275 2.70685 R2 2.59130 -0.00072 -0.00271 -0.00684 -0.00951 2.58179 R3 2.05459 0.00010 0.00056 0.00193 0.00250 2.05709 R4 2.59513 -0.00078 -0.00227 -0.00973 -0.01204 2.58309 R5 2.07637 -0.00685 0.00124 -0.00423 -0.00308 2.07329 R6 2.85346 -0.00073 -0.00238 -0.00261 -0.00506 2.84840 R7 2.05448 0.00072 0.00035 0.00069 0.00104 2.05552 R8 4.15984 0.01337 0.00000 0.00000 0.00000 4.15984 R9 2.91124 0.00116 -0.00347 -0.00648 -0.00995 2.90129 R10 2.10580 0.00017 -0.00195 -0.00384 -0.00579 2.10001 R11 2.08259 0.00059 0.00058 0.00507 0.00564 2.08823 R12 2.85175 0.00097 -0.00142 0.00104 -0.00034 2.85141 R13 2.09661 0.00036 -0.00197 -0.00702 -0.00899 2.08761 R14 2.08956 0.00059 0.00000 0.00588 0.00588 2.09544 R15 2.06086 -0.00017 -0.00082 -0.00248 -0.00330 2.05757 R16 4.15740 0.01604 0.00000 0.00000 0.00000 4.15740 R17 4.01220 0.00349 -0.02363 0.17784 0.15431 4.16651 R18 2.63032 -0.00941 0.00546 -0.01865 -0.01333 2.61699 R19 2.02687 -0.00099 0.00194 0.00120 0.00314 2.03001 R20 2.67858 -0.00361 0.00533 -0.00711 -0.00179 2.67679 R21 2.02236 -0.00043 0.00038 -0.00123 -0.00085 2.02151 R22 2.68046 -0.00094 0.00387 -0.00269 0.00113 2.68159 R23 2.04830 0.00111 -0.00046 0.00282 0.00236 2.05066 R24 2.07845 0.00428 0.00213 0.00257 0.00478 2.08323 R25 2.76043 -0.00174 0.00519 -0.00051 0.00470 2.76513 R26 2.77107 -0.00157 0.00208 -0.00592 -0.00364 2.76743 A1 2.07735 -0.00183 -0.00206 -0.00237 -0.00455 2.07280 A2 2.07334 0.00109 0.00007 0.00063 0.00069 2.07402 A3 2.11147 0.00071 0.00056 0.00254 0.00310 2.11458 A4 2.04012 0.00299 0.00135 0.00457 0.00586 2.04598 A5 2.06496 0.00094 -0.00944 -0.00878 -0.01810 2.04686 A6 2.16399 -0.00406 0.00623 0.00606 0.01190 2.17589 A7 2.06446 -0.00004 0.00100 0.00680 0.00780 2.07226 A8 2.12052 0.00042 0.00092 -0.00132 -0.00045 2.12007 A9 2.03296 0.00005 -0.00161 -0.00762 -0.00918 2.02378 A10 1.96833 -0.00111 -0.00007 -0.00018 -0.00050 1.96783 A11 1.85412 0.00052 0.00182 0.00055 0.00238 1.85650 A12 1.96310 -0.00016 -0.00259 -0.00447 -0.00702 1.95608 A13 1.89241 -0.00007 0.00273 0.00927 0.01209 1.90449 A14 1.93775 0.00099 -0.00158 -0.00232 -0.00393 1.93383 A15 1.84011 -0.00012 0.00018 -0.00216 -0.00199 1.83813 A16 1.95371 0.00101 0.00220 0.00410 0.00622 1.95992 A17 1.90747 -0.00033 0.00134 0.00901 0.01032 1.91779 A18 1.92884 0.00011 -0.00159 -0.00517 -0.00675 1.92209 A19 1.89647 -0.00063 -0.00084 0.00352 0.00258 1.89906 A20 1.94130 -0.00046 -0.00168 -0.00899 -0.01067 1.93063 A21 1.83155 0.00023 0.00053 -0.00235 -0.00179 1.82975 A22 2.12407 0.00030 -0.00145 0.00414 0.00265 2.12671 A23 2.09912 0.00005 0.00102 -0.00047 0.00057 2.09969 A24 2.00983 -0.00011 -0.00003 -0.00357 -0.00360 2.00624 A25 1.45381 0.00166 0.01515 0.00838 0.02351 1.47732 A26 2.33590 0.00022 0.00256 0.00639 0.00910 2.34500 A27 1.90617 -0.00039 -0.00084 0.00133 0.00006 1.90623 A28 1.95381 -0.00014 -0.00227 -0.00973 -0.01177 1.94204 A29 2.32670 -0.00051 0.00274 0.00732 0.01026 2.33696 A30 1.89947 0.00072 -0.00049 0.00537 0.00449 1.90396 A31 1.96000 -0.00042 -0.00424 -0.01311 -0.01717 1.94283 A32 1.91313 -0.00040 -0.00366 -0.01121 -0.01501 1.89812 A33 1.91344 -0.00028 -0.00185 -0.01053 -0.01245 1.90098 A34 1.80263 0.00389 0.00607 0.02385 0.03015 1.83278 A35 1.83803 0.00701 0.00021 0.01437 0.01430 1.85233 A36 1.83086 -0.00442 -0.00057 -0.00432 -0.00525 1.82561 A37 2.62888 -0.00753 -0.00715 -0.12551 -0.13185 2.49702 A38 1.82502 0.00110 0.00056 0.01007 0.01019 1.83521 A39 1.83603 0.00281 0.00070 0.00711 0.00776 1.84378 A40 3.71576 0.00350 0.00241 0.01264 0.01514 3.73091 A41 3.97472 0.00464 -0.00206 0.00291 0.00087 3.97560 D1 0.05266 0.00044 0.00148 -0.01287 -0.01129 0.04137 D2 -2.91646 0.00161 0.01429 -0.02473 -0.01054 -2.92700 D3 2.97761 0.00037 -0.00633 -0.00845 -0.01471 2.96290 D4 0.00849 0.00154 0.00647 -0.02031 -0.01396 -0.00547 D5 -0.56446 0.00109 -0.00447 0.02020 0.01565 -0.54881 D6 2.92836 0.00031 -0.00289 0.02056 0.01764 2.94599 D7 2.79866 0.00112 0.00358 0.01595 0.01948 2.81814 D8 0.00828 0.00034 0.00516 0.01631 0.02148 0.02976 D9 0.63197 -0.00123 -0.00178 -0.00488 -0.00670 0.62527 D10 -2.90321 0.00003 -0.00129 -0.01269 -0.01395 -2.91715 D11 -2.69286 -0.00188 -0.01660 0.00611 -0.01082 -2.70368 D12 0.05515 -0.00062 -0.01611 -0.00171 -0.01807 0.03708 D13 1.26932 0.00176 -0.00390 -0.05208 -0.05653 1.21278 D14 -1.68662 0.00223 0.01035 -0.06454 -0.05475 -1.74137 D15 -0.79266 0.00205 0.00615 0.01904 0.02512 -0.76754 D16 1.27802 0.00167 0.01058 0.03061 0.04116 1.31918 D17 -3.00052 0.00175 0.01055 0.02605 0.03660 -2.96392 D18 2.72291 0.00077 0.00514 0.02525 0.03028 2.75319 D19 -1.48960 0.00039 0.00957 0.03682 0.04632 -1.44328 D20 0.51505 0.00047 0.00955 0.03226 0.04175 0.55680 D21 0.28575 0.00000 -0.00821 -0.01246 -0.02069 0.26506 D22 2.38757 -0.00036 -0.00698 0.00066 -0.00626 2.38131 D23 -1.88851 -0.00021 -0.00645 0.00012 -0.00631 -1.89483 D24 -1.76245 0.00006 -0.01215 -0.01901 -0.03122 -1.79367 D25 0.33937 -0.00030 -0.01092 -0.00589 -0.01679 0.32258 D26 2.34647 -0.00015 -0.01039 -0.00643 -0.01684 2.32963 D27 2.50709 -0.00030 -0.01310 -0.02053 -0.03370 2.47339 D28 -1.67428 -0.00066 -0.01187 -0.00742 -0.01927 -1.69354 D29 0.33282 -0.00051 -0.01134 -0.00796 -0.01932 0.31350 D30 0.35328 -0.00082 0.00852 -0.00528 0.00329 0.35657 D31 -3.12278 -0.00006 0.00724 -0.00514 0.00210 -3.12067 D32 -1.75493 -0.00063 0.00603 -0.02151 -0.01545 -1.77038 D33 1.05219 0.00013 0.00474 -0.02136 -0.01664 1.03555 D34 2.52060 -0.00028 0.00682 -0.01575 -0.00891 2.51169 D35 -0.95546 0.00048 0.00553 -0.01561 -0.01010 -0.96556 D36 0.80683 -0.00315 0.00028 0.02512 0.02475 0.83157 D37 0.08437 0.00025 -0.00626 -0.04439 -0.05058 0.03380 D38 -2.54665 0.00081 0.00015 -0.03940 -0.03916 -2.58581 D39 2.73813 -0.00065 -0.00857 -0.05274 -0.06139 2.67674 D40 0.10710 -0.00010 -0.00216 -0.04775 -0.04998 0.05713 D41 0.19503 0.00073 0.00285 0.02264 0.02559 0.22062 D42 2.96353 0.00016 0.00244 0.02042 0.02298 2.98651 D43 -0.36405 -0.00074 0.00075 0.05244 0.05349 -0.31056 D44 -3.11116 -0.00020 0.00381 0.05104 0.05493 -3.05623 D45 0.34911 -0.00292 -0.01495 -0.01026 -0.02519 0.32392 D46 -1.56708 -0.00200 -0.01664 -0.01953 -0.03654 -1.60362 D47 2.52618 -0.00342 -0.00321 -0.06055 -0.06372 2.46246 D48 -1.44854 -0.00806 -0.00115 -0.06347 -0.06459 -1.51314 D49 0.47298 -0.00050 0.00110 -0.04046 -0.03944 0.43354 D50 -2.46435 0.00287 0.00332 0.03273 0.03603 -2.42831 D51 1.48450 0.00511 0.00432 0.04217 0.04671 1.53121 D52 -0.41135 -0.00012 -0.00222 0.01217 0.00998 -0.40138 Item Value Threshold Converged? Maximum Force 0.009362 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.168380 0.001800 NO RMS Displacement 0.033230 0.001200 NO Predicted change in Energy=-1.837262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563431 1.285834 2.422639 2 6 0 0.860467 1.361421 2.558937 3 6 0 1.457431 2.548077 2.236546 4 6 0 0.733939 3.832302 2.551684 5 6 0 -0.755363 3.780735 2.182283 6 6 0 -1.235940 2.371544 1.937325 7 1 0 -1.048105 0.314815 2.507437 8 1 0 1.397759 0.424086 2.749823 9 1 0 2.535391 2.626669 2.114117 10 1 0 0.831939 3.986109 3.647896 11 1 0 -1.359095 4.227121 2.992623 12 1 0 -2.283216 2.286557 1.651821 13 1 0 1.222864 4.708707 2.089091 14 1 0 -0.951337 4.419480 1.297315 15 6 0 -0.342229 2.277957 -0.070789 16 6 0 1.004871 2.560262 0.082313 17 6 0 0.822844 0.320097 -0.351952 18 1 0 -1.211702 2.866222 -0.298695 19 1 0 1.583283 3.459340 0.044419 20 1 0 1.031996 -0.304204 -1.214555 21 1 0 0.840170 -0.076899 0.676335 22 8 0 1.765017 1.439605 -0.341910 23 8 0 -0.490501 0.944466 -0.524965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432402 0.000000 3 C 2.389931 1.366914 0.000000 4 C 2.860825 2.474130 1.507311 0.000000 5 C 2.513790 2.933574 2.533545 1.535297 0.000000 6 C 1.366223 2.408666 2.715685 2.528176 1.508900 7 H 1.088566 2.177311 3.367276 3.943394 3.493426 8 H 2.167008 1.097140 2.185944 3.477909 4.028043 9 H 3.390534 2.145713 1.087733 2.211389 3.487918 10 H 3.277163 2.841766 2.109759 1.111279 2.170190 11 H 3.099860 3.650586 3.365064 2.175109 1.104718 12 H 2.133839 3.400218 3.795094 3.507465 2.201884 13 H 3.875327 3.399472 2.178322 1.105045 2.187053 14 H 3.352098 3.771744 3.191624 2.181370 1.108859 15 C 2.692661 3.033476 2.938629 3.232877 2.739591 16 C 3.092064 2.755310 2.201290 2.790929 2.999642 17 C 3.248502 3.091770 3.473747 4.557915 4.570460 18 H 3.213027 3.837234 3.694988 3.583782 2.683250 19 H 3.871490 3.353584 2.377322 2.673362 3.184811 20 H 4.278176 4.128313 4.497400 5.602150 5.605345 21 H 2.622349 2.369254 3.115408 4.337058 4.437899 22 O 3.617741 3.039611 2.823430 3.893714 4.266703 23 O 2.968202 3.392553 3.740582 4.393702 3.929856 6 7 8 9 10 6 C 0.000000 7 H 2.142532 0.000000 8 H 3.374776 2.460272 0.000000 9 H 3.784082 4.282617 2.559238 0.000000 10 H 3.131932 4.279440 3.716813 2.665014 0.000000 11 H 2.138221 3.954524 4.703432 4.301190 2.299586 12 H 1.088817 2.478980 4.268956 4.852666 4.071484 13 H 3.395745 4.963728 4.338794 2.461348 1.762056 14 H 2.164406 4.280424 4.857078 4.004823 2.982132 15 C 2.200000 3.316540 3.797400 3.629891 4.257355 16 C 2.915118 3.890753 3.439944 2.544627 3.843998 17 C 3.699705 3.417102 3.156319 3.786105 5.425727 18 H 2.290213 3.796157 4.697528 4.463155 4.583251 19 H 3.565727 4.783167 4.070184 2.425593 3.718474 20 H 4.715666 4.308507 4.047282 4.682977 6.487699 21 H 3.448942 2.659315 2.204823 3.500038 5.033714 22 O 3.881902 4.159036 3.274901 2.834549 4.824300 23 O 2.941955 3.146878 3.815830 4.353227 5.330404 11 12 13 14 15 11 H 0.000000 12 H 2.533287 0.000000 13 H 2.777554 4.283762 0.000000 14 H 1.754233 2.539476 2.331890 0.000000 15 C 3.770643 2.595167 3.608759 2.613206 0.000000 16 C 4.103249 3.653736 2.947964 2.959674 1.384851 17 C 5.586759 4.186847 5.037718 4.761591 2.295575 18 H 3.564623 2.299710 3.876001 2.242242 1.074235 19 H 4.235443 4.348445 2.423118 2.985953 2.261976 20 H 6.629522 5.091050 6.006645 5.705812 3.140740 21 H 5.359715 4.036464 5.004433 4.879809 2.738906 22 O 5.352516 4.591348 4.109832 4.352619 2.284037 23 O 4.889141 3.123048 4.892690 3.950797 1.416495 16 17 18 19 20 16 C 0.000000 17 C 2.289117 0.000000 18 H 2.269796 3.259596 0.000000 19 H 1.069737 3.254262 2.877752 0.000000 20 H 3.144482 1.085164 3.990561 4.006644 0.000000 21 H 2.708247 1.102398 3.717905 3.668313 1.914140 22 O 1.419034 1.463246 3.301205 2.064366 2.083194 23 O 2.283795 1.464461 2.065060 3.308983 2.086315 21 22 23 21 H 0.000000 22 O 2.047425 0.000000 23 O 2.063249 2.316470 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671527 0.823933 1.382162 2 6 0 0.549058 -0.599575 1.484153 3 6 0 0.916844 -1.338550 0.394610 4 6 0 2.085858 -0.873266 -0.435392 5 6 0 2.057235 0.637560 -0.706909 6 6 0 1.096192 1.364309 0.201391 7 1 0 0.232844 1.445695 2.160588 8 1 0 0.016167 -0.997142 2.356898 9 1 0 0.664593 -2.393437 0.312490 10 1 0 3.000502 -1.121532 0.144893 11 1 0 3.067501 1.063054 -0.570084 12 1 0 1.026428 2.437573 0.031798 13 1 0 2.176461 -1.440021 -1.379694 14 1 0 1.809992 0.829458 -1.770683 15 6 0 -0.669640 0.736941 -0.951104 16 6 0 -0.637507 -0.646597 -1.002126 17 6 0 -2.311255 -0.056405 0.443661 18 1 0 -0.315804 1.520664 -1.594965 19 1 0 -0.225114 -1.354074 -1.690419 20 1 0 -3.395114 -0.060424 0.390630 21 1 0 -1.771520 -0.128873 1.402157 22 8 0 -1.796545 -1.161507 -0.365607 23 8 0 -1.808055 1.150126 -0.216429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9432654 1.0770637 0.9969014 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3949609632 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.020889 0.001456 -0.007503 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.228114998055E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9999 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 0.001316723 -0.003880948 0.001083211 2 6 -0.004322124 -0.008010755 0.003025320 3 6 0.008901611 0.000480914 0.016637172 4 6 0.002025456 0.002507978 -0.001461502 5 6 -0.000767001 0.000410657 -0.004793370 6 6 -0.010316964 0.001752231 0.016130861 7 1 0.000208495 0.000625668 0.000744968 8 1 0.000680600 0.007145347 -0.002294089 9 1 0.001013218 -0.000196535 0.000162794 10 1 0.000260060 0.001059696 0.001355837 11 1 -0.001229882 0.000021371 0.002475972 12 1 -0.000979819 0.000106245 -0.000657291 13 1 -0.000068719 -0.000566088 -0.000842267 14 1 -0.000500697 0.000512953 0.000530293 15 6 0.009825893 0.000473731 -0.019017639 16 6 -0.005589727 -0.002939190 -0.019406078 17 6 -0.001162103 0.013947574 0.003168450 18 1 0.001376475 -0.000685369 -0.000054959 19 1 -0.000537106 0.000694823 0.001082859 20 1 0.000194220 -0.001815323 -0.000533410 21 1 0.000984911 -0.011140376 -0.004916952 22 8 -0.003365310 -0.001427802 0.003661314 23 8 0.002051790 0.000923199 0.003918506 ------------------------------------------------------------------- Cartesian Forces: Max 0.019406078 RMS 0.005685224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017747656 RMS 0.002687960 Search for a local minimum. Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -2.54D-03 DEPred=-1.84D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 4.8702D+00 9.5708D-01 Trust test= 1.38D+00 RLast= 3.19D-01 DXMaxT set to 2.90D+00 ITU= 1 1 0 0 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00747 0.00857 0.01317 0.01603 Eigenvalues --- 0.01985 0.02136 0.02260 0.02316 0.02583 Eigenvalues --- 0.02831 0.03056 0.03962 0.04264 0.04909 Eigenvalues --- 0.05043 0.05632 0.06655 0.06971 0.07285 Eigenvalues --- 0.09833 0.10040 0.10217 0.10715 0.12465 Eigenvalues --- 0.13529 0.14189 0.14900 0.15106 0.15665 Eigenvalues --- 0.18366 0.18660 0.19985 0.20565 0.21631 Eigenvalues --- 0.22630 0.25982 0.28280 0.28649 0.30061 Eigenvalues --- 0.30772 0.31394 0.31961 0.33712 0.33789 Eigenvalues --- 0.33806 0.35142 0.37039 0.37190 0.37229 Eigenvalues --- 0.37297 0.37991 0.40365 0.41257 0.43530 Eigenvalues --- 0.46115 0.46580 0.50723 0.61616 0.87775 Eigenvalues --- 1.673331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61643438D-03 EMin= 4.93226868D-03 Quartic linear search produced a step of 1.11893. Iteration 1 RMS(Cart)= 0.06632552 RMS(Int)= 0.00774658 Iteration 2 RMS(Cart)= 0.01951074 RMS(Int)= 0.00076179 Iteration 3 RMS(Cart)= 0.00035993 RMS(Int)= 0.00074491 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00074491 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074491 Iteration 1 RMS(Cart)= 0.00028524 RMS(Int)= 0.00002734 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00002800 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70685 0.00069 0.00308 0.00489 0.00785 2.71470 R2 2.58179 0.00411 -0.01064 0.00532 -0.00509 2.57670 R3 2.05709 -0.00059 0.00280 -0.00238 0.00041 2.05751 R4 2.58309 0.00384 -0.01347 0.00410 -0.00959 2.57350 R5 2.07329 -0.00580 -0.00345 0.00393 0.00015 2.07344 R6 2.84840 0.00233 -0.00566 0.00864 0.00271 2.85112 R7 2.05552 0.00097 0.00117 0.00155 0.00272 2.05823 R8 4.15984 0.01372 0.00000 0.00000 0.00000 4.15984 R9 2.90129 0.00448 -0.01114 0.00563 -0.00557 2.89573 R10 2.10001 0.00151 -0.00648 0.00218 -0.00430 2.09572 R11 2.08823 -0.00013 0.00632 0.00298 0.00930 2.09753 R12 2.85141 0.00228 -0.00038 0.00604 0.00586 2.85726 R13 2.08761 0.00250 -0.01006 0.00395 -0.00611 2.08150 R14 2.09544 -0.00004 0.00658 0.00314 0.00972 2.10516 R15 2.05757 0.00111 -0.00369 0.00253 -0.00116 2.05640 R16 4.15740 0.01775 0.00000 0.00000 0.00000 4.15740 R17 4.16651 0.00278 0.17267 0.09767 0.27106 4.43758 R18 2.61699 -0.00453 -0.01492 0.01850 0.00372 2.62071 R19 2.03001 -0.00148 0.00352 -0.00063 0.00288 2.03289 R20 2.67679 -0.00228 -0.00200 0.00795 0.00608 2.68286 R21 2.02151 0.00026 -0.00095 0.00372 0.00277 2.02428 R22 2.68159 -0.00219 0.00126 0.00169 0.00292 2.68451 R23 2.05066 0.00151 0.00264 0.00660 0.00924 2.05990 R24 2.08323 0.00129 0.00535 -0.00851 -0.00267 2.08056 R25 2.76513 -0.00323 0.00526 -0.00670 -0.00195 2.76319 R26 2.76743 -0.00171 -0.00407 -0.00214 -0.00609 2.76134 A1 2.07280 -0.00064 -0.00509 0.00448 -0.00108 2.07172 A2 2.07402 0.00041 0.00077 -0.00545 -0.00446 2.06956 A3 2.11458 0.00024 0.00347 0.00169 0.00536 2.11994 A4 2.04598 0.00194 0.00656 0.00281 0.00913 2.05511 A5 2.04686 0.00198 -0.02025 0.00103 -0.01837 2.02849 A6 2.17589 -0.00402 0.01332 -0.00427 0.00842 2.18432 A7 2.07226 -0.00033 0.00873 0.01135 0.01950 2.09176 A8 2.12007 0.00014 -0.00050 -0.00265 -0.00304 2.11704 A9 2.02378 0.00072 -0.01027 0.00092 -0.00910 2.01468 A10 1.96783 -0.00038 -0.00056 0.00555 0.00402 1.97186 A11 1.85650 0.00038 0.00266 0.00129 0.00406 1.86056 A12 1.95608 -0.00011 -0.00785 -0.00392 -0.01155 1.94453 A13 1.90449 -0.00053 0.01352 0.00094 0.01464 1.91913 A14 1.93383 0.00064 -0.00439 -0.00262 -0.00681 1.92701 A15 1.83813 0.00000 -0.00222 -0.00142 -0.00369 1.83443 A16 1.95992 0.00082 0.00696 0.00353 0.01007 1.96999 A17 1.91779 -0.00064 0.01155 0.00006 0.01160 1.92939 A18 1.92209 0.00029 -0.00755 0.00129 -0.00614 1.91595 A19 1.89906 -0.00056 0.00289 -0.00339 -0.00069 1.89837 A20 1.93063 -0.00016 -0.01194 -0.00056 -0.01238 1.91825 A21 1.82975 0.00018 -0.00201 -0.00133 -0.00334 1.82641 A22 2.12671 -0.00010 0.00296 0.00008 0.00291 2.12962 A23 2.09969 0.00029 0.00064 0.00275 0.00344 2.10313 A24 2.00624 0.00003 -0.00403 -0.00081 -0.00480 2.00143 A25 1.47732 0.00022 0.02630 0.02534 0.05319 1.53050 A26 2.34500 0.00007 0.01018 0.01512 0.02534 2.37034 A27 1.90623 -0.00047 0.00006 0.00246 0.00110 1.90733 A28 1.94204 0.00044 -0.01316 0.00556 -0.00760 1.93444 A29 2.33696 -0.00069 0.01148 0.01836 0.02974 2.36670 A30 1.90396 0.00021 0.00503 0.00238 0.00585 1.90982 A31 1.94283 0.00069 -0.01922 0.01066 -0.00912 1.93370 A32 1.89812 0.00007 -0.01680 0.00627 -0.01083 1.88729 A33 1.90098 -0.00008 -0.01394 0.00695 -0.00660 1.89438 A34 1.83278 0.00305 0.03374 0.01073 0.04572 1.87850 A35 1.85233 0.00391 0.01600 -0.00721 0.00775 1.86009 A36 1.82561 -0.00161 -0.00587 0.02509 0.01699 1.84260 A37 2.49702 -0.00361 -0.14753 -0.10558 -0.24851 2.24851 A38 1.83521 0.00108 0.01140 0.00393 0.01273 1.84794 A39 1.84378 0.00113 0.00868 0.00142 0.00899 1.85277 A40 3.73091 0.00312 0.01694 0.01700 0.03488 3.76579 A41 3.97560 0.00400 0.00098 0.02957 0.03082 4.00641 D1 0.04137 0.00060 -0.01264 0.01100 -0.00148 0.03988 D2 -2.92700 0.00159 -0.01180 0.01398 0.00242 -2.92458 D3 2.96290 0.00064 -0.01646 0.01480 -0.00169 2.96121 D4 -0.00547 0.00163 -0.01562 0.01778 0.00221 -0.00325 D5 -0.54881 0.00086 0.01751 0.00631 0.02360 -0.52521 D6 2.94599 0.00015 0.01974 -0.00035 0.01925 2.96525 D7 2.81814 0.00080 0.02180 0.00333 0.02512 2.84326 D8 0.02976 0.00009 0.02403 -0.00333 0.02078 0.05053 D9 0.62527 -0.00164 -0.00749 -0.03434 -0.04223 0.58304 D10 -2.91715 0.00001 -0.01561 -0.00656 -0.02234 -2.93949 D11 -2.70368 -0.00199 -0.01210 -0.03690 -0.04942 -2.75310 D12 0.03708 -0.00034 -0.02021 -0.00913 -0.02953 0.00756 D13 1.21278 0.00062 -0.06326 -0.06365 -0.12909 1.08370 D14 -1.74137 0.00098 -0.06126 -0.06125 -0.12464 -1.86600 D15 -0.76754 0.00191 0.02811 0.04132 0.06944 -0.69810 D16 1.31918 0.00129 0.04606 0.04651 0.09256 1.41174 D17 -2.96392 0.00145 0.04095 0.04358 0.08465 -2.87927 D18 2.75319 0.00047 0.03388 0.01604 0.04978 2.80296 D19 -1.44328 -0.00016 0.05183 0.02123 0.07290 -1.37038 D20 0.55680 0.00000 0.04672 0.01829 0.06499 0.62179 D21 0.26506 0.00002 -0.02315 -0.02404 -0.04718 0.21788 D22 2.38131 -0.00059 -0.00701 -0.02594 -0.03282 2.34849 D23 -1.89483 -0.00057 -0.00706 -0.02678 -0.03376 -1.92859 D24 -1.79367 0.00013 -0.03493 -0.02969 -0.06466 -1.85833 D25 0.32258 -0.00048 -0.01879 -0.03159 -0.05031 0.27227 D26 2.32963 -0.00046 -0.01884 -0.03243 -0.05125 2.27838 D27 2.47339 0.00009 -0.03770 -0.02704 -0.06486 2.40853 D28 -1.69354 -0.00052 -0.02156 -0.02895 -0.05051 -1.74405 D29 0.31350 -0.00051 -0.02162 -0.02979 -0.05145 0.26206 D30 0.35657 -0.00093 0.00368 0.00137 0.00514 0.36172 D31 -3.12067 -0.00021 0.00235 0.00836 0.01071 -3.10996 D32 -1.77038 -0.00028 -0.01729 0.00133 -0.01585 -1.78623 D33 1.03555 0.00045 -0.01862 0.00833 -0.01028 1.02527 D34 2.51169 -0.00008 -0.00997 0.00517 -0.00478 2.50691 D35 -0.96556 0.00064 -0.01130 0.01217 0.00079 -0.96477 D36 0.83157 0.00073 0.02769 0.02777 0.05348 0.88505 D37 0.03380 0.00065 -0.05659 0.03641 -0.01982 0.01398 D38 -2.58581 -0.00015 -0.04382 -0.04231 -0.08654 -2.67235 D39 2.67674 0.00082 -0.06869 0.09722 0.02891 2.70565 D40 0.05713 0.00003 -0.05592 0.01850 -0.03781 0.01932 D41 0.22062 -0.00036 0.02863 -0.06002 -0.03073 0.18989 D42 2.98651 -0.00027 0.02571 -0.01100 0.01466 3.00116 D43 -0.31056 0.00008 0.05985 0.03046 0.09054 -0.22003 D44 -3.05623 -0.00010 0.06146 -0.03240 0.02992 -3.02631 D45 0.32392 0.00078 -0.02819 0.00292 -0.02585 0.29807 D46 -1.60362 -0.00021 -0.04089 -0.02655 -0.06811 -1.67173 D47 2.46246 -0.00172 -0.07130 -0.03755 -0.10924 2.35321 D48 -1.51314 -0.00572 -0.07228 -0.06712 -0.14006 -1.65320 D49 0.43354 -0.00084 -0.04413 -0.06114 -0.10518 0.32836 D50 -2.42831 0.00157 0.04032 0.04968 0.09050 -2.33782 D51 1.53121 0.00504 0.05227 0.09222 0.14532 1.67653 D52 -0.40138 0.00079 0.01116 0.07287 0.08356 -0.31781 Item Value Threshold Converged? Maximum Force 0.005788 0.000450 NO RMS Force 0.001731 0.000300 NO Maximum Displacement 0.309204 0.001800 NO RMS Displacement 0.070919 0.001200 NO Predicted change in Energy=-2.565867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519843 1.281496 2.390517 2 6 0 0.903477 1.395228 2.548364 3 6 0 1.477878 2.598769 2.272391 4 6 0 0.721904 3.873777 2.553772 5 6 0 -0.765491 3.778307 2.197901 6 6 0 -1.215903 2.359948 1.930454 7 1 0 -0.971913 0.292226 2.439809 8 1 0 1.449292 0.458003 2.714454 9 1 0 2.558816 2.704288 2.190350 10 1 0 0.839475 4.079348 3.637197 11 1 0 -1.384103 4.200223 3.005721 12 1 0 -2.261230 2.261570 1.644452 13 1 0 1.187289 4.742096 2.042436 14 1 0 -0.983117 4.418698 1.312722 15 6 0 -0.338266 2.295634 -0.085883 16 6 0 1.013522 2.525348 0.121889 17 6 0 0.760966 0.290506 -0.362371 18 1 0 -1.197486 2.901395 -0.314030 19 1 0 1.650485 3.386509 0.134279 20 1 0 0.991933 -0.266285 -1.270583 21 1 0 0.703002 -0.240523 0.600345 22 8 0 1.748941 1.359013 -0.219974 23 8 0 -0.522577 0.964730 -0.544473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436555 0.000000 3 C 2.395840 1.361840 0.000000 4 C 2.878978 2.485198 1.508747 0.000000 5 C 2.516249 2.930417 2.535658 1.532352 0.000000 6 C 1.363531 2.409205 2.725878 2.536789 1.511999 7 H 1.088785 2.178414 3.368923 3.963523 3.500556 8 H 2.158835 1.097219 2.186118 3.496059 4.024489 9 H 3.397433 2.140552 1.089171 2.207720 3.493507 10 H 3.351109 2.897267 2.112431 1.109005 2.176721 11 H 3.105542 3.648314 3.360560 2.178552 1.101484 12 H 2.132976 3.403377 3.806433 3.510721 2.200915 13 H 3.874431 3.396769 2.175126 1.109966 2.183211 14 H 3.349374 3.771925 3.207741 2.178128 1.114004 15 C 2.682164 3.048264 2.991944 3.253041 2.756177 16 C 3.007499 2.679005 2.201290 2.795954 3.007428 17 C 3.193888 3.116584 3.575473 4.620091 4.588008 18 H 3.224570 3.856928 3.733461 3.585230 2.695440 19 H 3.772534 3.217302 2.285137 2.636975 3.201403 20 H 4.252617 4.165670 4.582286 5.642582 5.610495 21 H 2.648888 2.551597 3.384929 4.554525 4.567236 22 O 3.459487 2.894791 2.796847 3.882333 4.245170 23 O 2.952036 3.432870 3.821861 4.428364 3.936475 6 7 8 9 10 6 C 0.000000 7 H 2.143467 0.000000 8 H 3.366796 2.442366 0.000000 9 H 3.799292 4.283261 2.559595 0.000000 10 H 3.177088 4.365451 3.786485 2.634443 0.000000 11 H 2.138014 3.970214 4.702890 4.295261 2.314665 12 H 1.088202 2.484602 4.262128 4.871021 4.109710 13 H 3.385632 4.961996 4.344388 2.460818 1.761667 14 H 2.161997 4.277642 4.854747 4.031715 2.973245 15 C 2.200000 3.285464 3.796595 3.706929 4.293022 16 C 2.875518 3.781739 3.344429 2.588144 3.847415 17 C 3.667103 3.294706 3.157324 3.946516 5.509812 18 H 2.308942 3.800300 4.706094 4.518914 4.598802 19 H 3.535004 4.665515 3.908187 2.349025 3.661720 20 H 4.692364 4.235049 4.076063 4.822602 6.556987 21 H 3.494830 2.544169 2.348264 3.826758 5.282270 22 O 3.796908 3.951649 3.084230 2.876687 4.806778 23 O 2.924482 3.091942 3.842609 4.472170 5.389099 11 12 13 14 15 11 H 0.000000 12 H 2.526021 0.000000 13 H 2.798857 4.266577 0.000000 14 H 1.753501 2.529193 2.312517 0.000000 15 C 3.778790 2.587085 3.583607 2.622848 0.000000 16 C 4.107348 3.621019 2.938141 2.998238 1.386819 17 C 5.588493 4.128692 5.077548 4.784321 2.303322 18 H 3.569668 2.318745 3.824692 2.234835 1.075760 19 H 4.256293 4.341384 2.386049 3.064311 2.278949 20 H 6.624351 5.046836 6.008173 5.702926 3.120316 21 H 5.464620 4.017126 5.209669 5.005878 2.826170 22 O 5.319168 4.513553 4.108431 4.378924 2.291652 23 O 4.880012 3.081574 4.887150 3.948565 1.419711 16 17 18 19 20 16 C 0.000000 17 C 2.300610 0.000000 18 H 2.284731 3.264140 0.000000 19 H 1.071202 3.259315 2.923569 0.000000 20 H 3.119721 1.090052 3.967713 3.968657 0.000000 21 H 2.824072 1.100987 3.784123 3.777605 1.893282 22 O 1.420580 1.462217 3.327044 2.060565 2.078085 23 O 2.288922 1.461240 2.063802 3.323840 2.082397 21 22 23 21 H 0.000000 22 O 2.079765 0.000000 23 O 2.065257 2.328208 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568466 0.666566 1.447715 2 6 0 0.533800 -0.768411 1.390030 3 6 0 1.002536 -1.369127 0.261298 4 6 0 2.148181 -0.748400 -0.499304 5 6 0 2.055485 0.779067 -0.579013 6 6 0 1.020561 1.354869 0.360946 7 1 0 0.046225 1.167872 2.260986 8 1 0 -0.025795 -1.272341 2.188026 9 1 0 0.836297 -2.429066 0.073715 10 1 0 3.076935 -1.044187 0.029674 11 1 0 3.031611 1.237781 -0.355345 12 1 0 0.908409 2.435880 0.305981 13 1 0 2.243021 -1.184007 -1.515807 14 1 0 1.831763 1.089007 -1.625383 15 6 0 -0.679069 0.803916 -0.922685 16 6 0 -0.590751 -0.575615 -1.033868 17 6 0 -2.341425 -0.109424 0.384093 18 1 0 -0.327923 1.647577 -1.490304 19 1 0 -0.133156 -1.260545 -1.718668 20 1 0 -3.417652 -0.161853 0.219165 21 1 0 -1.945716 -0.166539 1.409921 22 8 0 -1.709358 -1.173702 -0.394291 23 8 0 -1.844483 1.141172 -0.185362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9594650 1.0824402 0.9919095 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4780114381 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998703 -0.047332 0.009917 -0.015910 Ang= -5.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.464302333114E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9999 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 0.001709072 -0.003409641 0.002159606 2 6 -0.006785347 -0.011154788 0.004311305 3 6 0.008292985 0.001594339 0.020200424 4 6 0.004431842 0.002581952 -0.003026355 5 6 -0.002301338 -0.000422338 -0.008897373 6 6 -0.010814862 0.002825206 0.018641963 7 1 -0.000089621 0.001124475 0.001021429 8 1 0.001861727 0.007702354 -0.001751797 9 1 0.000530601 -0.000275092 -0.000318458 10 1 -0.000505519 0.000743968 0.001959390 11 1 -0.001370332 0.000274030 0.003847999 12 1 -0.001303126 -0.000102220 -0.000896638 13 1 -0.000740691 -0.001658371 0.000416968 14 1 -0.000126180 -0.000370821 0.002190376 15 6 0.017367931 -0.001034221 -0.017169088 16 6 -0.008237533 -0.005350345 -0.024028761 17 6 -0.001260491 0.009047147 0.001333711 18 1 0.003493115 -0.000650885 -0.000179070 19 1 -0.002379026 0.001059093 -0.001841216 20 1 0.000049250 -0.001055948 -0.000377155 21 1 0.002199588 -0.005030870 -0.003652575 22 8 -0.007465165 -0.000382310 0.001912436 23 8 0.003443119 0.003945286 0.004142880 ------------------------------------------------------------------- Cartesian Forces: Max 0.024028761 RMS 0.006493542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021558764 RMS 0.003921553 Search for a local minimum. Step number 21 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -2.36D-03 DEPred=-2.57D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 4.8702D+00 1.7773D+00 Trust test= 9.20D-01 RLast= 5.92D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 0 0 1 1 1 1 0 0 0 0 1 1 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00469 0.00569 0.00839 0.01203 0.01882 Eigenvalues --- 0.01961 0.02128 0.02256 0.02328 0.02533 Eigenvalues --- 0.02846 0.03146 0.04275 0.04518 0.04851 Eigenvalues --- 0.05016 0.05479 0.06616 0.06928 0.07182 Eigenvalues --- 0.09936 0.10144 0.10233 0.10521 0.12525 Eigenvalues --- 0.13869 0.14567 0.15040 0.15136 0.15666 Eigenvalues --- 0.18066 0.19213 0.20190 0.20788 0.21714 Eigenvalues --- 0.22883 0.26256 0.28351 0.28703 0.29927 Eigenvalues --- 0.30712 0.31398 0.31915 0.33705 0.33782 Eigenvalues --- 0.33806 0.35326 0.37043 0.37202 0.37230 Eigenvalues --- 0.37414 0.37904 0.40761 0.41404 0.43852 Eigenvalues --- 0.46271 0.46638 0.50696 0.56965 0.86375 Eigenvalues --- 1.752131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.38091116D-03 EMin= 4.69148940D-03 Quartic linear search produced a step of 0.02477. Iteration 1 RMS(Cart)= 0.04472746 RMS(Int)= 0.00181280 Iteration 2 RMS(Cart)= 0.00408225 RMS(Int)= 0.00043841 Iteration 3 RMS(Cart)= 0.00001429 RMS(Int)= 0.00043832 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043832 Iteration 1 RMS(Cart)= 0.00016877 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71470 0.00079 0.00019 0.00788 0.00828 2.72297 R2 2.57670 0.00414 -0.00013 -0.00343 -0.00363 2.57307 R3 2.05751 -0.00094 0.00001 -0.00287 -0.00286 2.05464 R4 2.57350 0.00286 -0.00024 0.00380 0.00357 2.57708 R5 2.07344 -0.00664 0.00000 -0.00135 -0.00119 2.07226 R6 2.85112 0.00117 0.00007 0.00300 0.00315 2.85427 R7 2.05823 0.00052 0.00007 0.00416 0.00423 2.06247 R8 4.15984 0.01789 0.00000 0.00000 0.00000 4.15984 R9 2.89573 0.00520 -0.00014 0.00359 0.00350 2.89923 R10 2.09572 0.00200 -0.00011 -0.00007 -0.00017 2.09554 R11 2.09753 -0.00180 0.00023 0.00170 0.00193 2.09946 R12 2.85726 0.00036 0.00015 0.00369 0.00381 2.86107 R13 2.08150 0.00370 -0.00015 0.00305 0.00290 2.08440 R14 2.10516 -0.00193 0.00024 0.00076 0.00100 2.10616 R15 2.05640 0.00150 -0.00003 0.00054 0.00051 2.05691 R16 4.15740 0.02156 0.00000 0.00000 0.00000 4.15740 R17 4.43758 0.00108 0.00672 0.11159 0.11845 4.55602 R18 2.62071 -0.01180 0.00009 -0.03128 -0.03120 2.58951 R19 2.03289 -0.00312 0.00007 -0.00533 -0.00526 2.02763 R20 2.68286 -0.00206 0.00015 -0.00920 -0.00884 2.67402 R21 2.02428 -0.00058 0.00007 0.00014 0.00021 2.02449 R22 2.68451 -0.00585 0.00007 -0.01033 -0.01059 2.67392 R23 2.05990 0.00086 0.00023 0.00724 0.00747 2.06737 R24 2.08056 0.00239 -0.00007 0.01198 0.01218 2.09274 R25 2.76319 -0.00467 -0.00005 -0.00741 -0.00754 2.75565 R26 2.76134 -0.00314 -0.00015 -0.01662 -0.01680 2.74454 A1 2.07172 0.00000 -0.00003 -0.00680 -0.00661 2.06511 A2 2.06956 0.00046 -0.00011 0.00364 0.00343 2.07299 A3 2.11994 -0.00055 0.00013 0.00430 0.00438 2.12432 A4 2.05511 0.00133 0.00023 0.00295 0.00306 2.05816 A5 2.02849 0.00119 -0.00046 0.00588 0.00503 2.03351 A6 2.18432 -0.00280 0.00021 -0.00985 -0.00905 2.17527 A7 2.09176 -0.00049 0.00048 0.00799 0.00822 2.09998 A8 2.11704 -0.00014 -0.00008 -0.00288 -0.00284 2.11420 A9 2.01468 0.00111 -0.00023 -0.00928 -0.00945 2.00523 A10 1.97186 -0.00018 0.00010 -0.00284 -0.00281 1.96905 A11 1.86056 0.00044 0.00010 0.00523 0.00536 1.86592 A12 1.94453 0.00005 -0.00029 -0.00303 -0.00331 1.94123 A13 1.91913 -0.00074 0.00036 0.00353 0.00385 1.92299 A14 1.92701 0.00027 -0.00017 0.00029 0.00018 1.92719 A15 1.83443 0.00016 -0.00009 -0.00287 -0.00297 1.83146 A16 1.96999 0.00068 0.00025 0.00454 0.00458 1.97457 A17 1.92939 -0.00104 0.00029 -0.00022 0.00013 1.92952 A18 1.91595 0.00027 -0.00015 0.00137 0.00126 1.91721 A19 1.89837 -0.00047 -0.00002 -0.00765 -0.00761 1.89076 A20 1.91825 0.00021 -0.00031 0.00155 0.00130 1.91956 A21 1.82641 0.00031 -0.00008 -0.00001 -0.00012 1.82629 A22 2.12962 -0.00064 0.00007 -0.00053 -0.00073 2.12889 A23 2.10313 0.00035 0.00009 0.00006 0.00016 2.10329 A24 2.00143 0.00038 -0.00012 -0.00553 -0.00557 1.99586 A25 1.53050 -0.01136 0.00132 0.03691 0.04001 1.57051 A26 2.37034 -0.00247 0.00063 -0.00932 -0.00939 2.36095 A27 1.90733 0.00119 0.00003 0.00529 0.00486 1.91219 A28 1.93444 0.00028 -0.00019 -0.01987 -0.02075 1.91369 A29 2.36670 -0.00249 0.00074 -0.00717 -0.00658 2.36012 A30 1.90982 -0.00001 0.00015 0.00077 -0.00007 1.90974 A31 1.93370 0.00247 -0.00023 -0.01153 -0.01187 1.92183 A32 1.88729 -0.00142 -0.00027 0.00411 0.00412 1.89140 A33 1.89438 0.00165 -0.00016 -0.00223 -0.00251 1.89187 A34 1.87850 0.00682 0.00113 0.03351 0.03425 1.91276 A35 1.86009 0.00038 0.00019 0.01992 0.02077 1.88085 A36 1.84260 -0.00316 0.00042 -0.00287 -0.00335 1.83925 A37 2.24851 0.00559 -0.00616 -0.09747 -0.10344 2.14507 A38 1.84794 0.00251 0.00032 0.01191 0.01150 1.85944 A39 1.85277 -0.00048 0.00022 0.00476 0.00480 1.85757 A40 3.76579 0.00541 0.00086 0.03761 0.03837 3.80416 A41 4.00641 0.00162 0.00076 0.03409 0.03531 4.04172 D1 0.03988 0.00099 -0.00004 0.00594 0.00571 0.04559 D2 -2.92458 0.00294 0.00006 0.01285 0.01218 -2.91240 D3 2.96121 0.00050 -0.00004 0.01218 0.01231 2.97353 D4 -0.00325 0.00245 0.00005 0.01909 0.01879 0.01554 D5 -0.52521 0.00022 0.00058 -0.01757 -0.01668 -0.54190 D6 2.96525 -0.00017 0.00048 0.00418 0.00493 2.97017 D7 2.84326 0.00059 0.00062 -0.02386 -0.02331 2.81995 D8 0.05053 0.00020 0.00051 -0.00210 -0.00170 0.04883 D9 0.58304 -0.00145 -0.00105 -0.01076 -0.01195 0.57109 D10 -2.93949 0.00024 -0.00055 -0.02551 -0.02625 -2.96574 D11 -2.75310 -0.00309 -0.00122 -0.01643 -0.01729 -2.77039 D12 0.00756 -0.00140 -0.00073 -0.03118 -0.03159 -0.02404 D13 1.08370 0.00031 -0.00320 -0.00457 -0.00612 1.07757 D14 -1.86600 0.00190 -0.00309 0.00128 -0.00068 -1.86669 D15 -0.69810 0.00115 0.00172 0.03058 0.03240 -0.66570 D16 1.41174 0.00043 0.00229 0.03678 0.03910 1.45084 D17 -2.87927 0.00090 0.00210 0.03479 0.03692 -2.84235 D18 2.80296 -0.00020 0.00123 0.04342 0.04475 2.84772 D19 -1.37038 -0.00093 0.00181 0.04962 0.05145 -1.31893 D20 0.62179 -0.00046 0.00161 0.04763 0.04928 0.67107 D21 0.21788 0.00028 -0.00117 -0.03823 -0.03941 0.17847 D22 2.34849 -0.00061 -0.00081 -0.04510 -0.04594 2.30255 D23 -1.92859 -0.00066 -0.00084 -0.04444 -0.04528 -1.97387 D24 -1.85833 0.00035 -0.00160 -0.04543 -0.04701 -1.90535 D25 0.27227 -0.00054 -0.00125 -0.05230 -0.05354 0.21873 D26 2.27838 -0.00060 -0.00127 -0.05164 -0.05288 2.22550 D27 2.40853 0.00042 -0.00161 -0.04418 -0.04577 2.36276 D28 -1.74405 -0.00047 -0.00125 -0.05104 -0.05230 -1.79635 D29 0.26206 -0.00052 -0.00127 -0.05039 -0.05164 0.21042 D30 0.36172 -0.00080 0.00013 0.03603 0.03611 0.39783 D31 -3.10996 -0.00043 0.00027 0.01642 0.01673 -3.09323 D32 -1.78623 0.00041 -0.00039 0.03877 0.03836 -1.74788 D33 1.02527 0.00078 -0.00025 0.01916 0.01897 1.04425 D34 2.50691 0.00018 -0.00012 0.04215 0.04197 2.54888 D35 -0.96477 0.00056 0.00002 0.02254 0.02259 -0.94218 D36 0.88505 0.01028 0.00132 -0.05828 -0.05412 0.83094 D37 0.01398 0.00081 -0.00049 -0.03326 -0.03397 -0.01999 D38 -2.67235 0.00006 -0.00214 0.02228 0.02021 -2.65214 D39 2.70565 -0.00185 0.00072 -0.10915 -0.10825 2.59740 D40 0.01932 -0.00260 -0.00094 -0.05361 -0.05407 -0.03475 D41 0.18989 0.00216 -0.00076 0.01350 0.01246 0.20235 D42 3.00116 -0.00063 0.00036 -0.04108 -0.04055 2.96062 D43 -0.22003 0.00163 0.00224 0.07144 0.07347 -0.14656 D44 -3.02631 0.00230 0.00074 0.11200 0.11265 -2.91366 D45 0.29807 0.00903 -0.00064 0.09754 0.09747 0.39555 D46 -1.67173 0.00936 -0.00169 0.07614 0.07438 -1.59735 D47 2.35321 -0.00117 -0.00271 -0.06471 -0.06767 2.28554 D48 -1.65320 -0.00279 -0.00347 -0.09880 -0.10298 -1.75618 D49 0.32836 -0.00082 -0.00261 -0.06264 -0.06502 0.26334 D50 -2.33782 0.00231 0.00224 0.03023 0.03270 -2.30511 D51 1.67653 0.00631 0.00360 0.07788 0.08155 1.75808 D52 -0.31781 -0.00015 0.00207 0.03247 0.03458 -0.28323 Item Value Threshold Converged? Maximum Force 0.013200 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.217009 0.001800 NO RMS Displacement 0.046886 0.001200 NO Predicted change in Energy=-1.916342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540535 1.278572 2.397526 2 6 0 0.887359 1.399431 2.548546 3 6 0 1.458795 2.606610 2.272969 4 6 0 0.704160 3.886837 2.542952 5 6 0 -0.791340 3.775553 2.219100 6 6 0 -1.234926 2.355650 1.937409 7 1 0 -0.991469 0.291061 2.457831 8 1 0 1.443849 0.467302 2.703355 9 1 0 2.542851 2.716760 2.210796 10 1 0 0.846367 4.124755 3.616665 11 1 0 -1.398203 4.169935 3.051463 12 1 0 -2.282730 2.259663 1.658727 13 1 0 1.156198 4.742788 1.997700 14 1 0 -1.040841 4.431401 1.353193 15 6 0 -0.276360 2.310446 -0.042265 16 6 0 1.069693 2.518458 0.108135 17 6 0 0.759557 0.286983 -0.368951 18 1 0 -1.120719 2.926971 -0.283583 19 1 0 1.723362 3.362591 0.019443 20 1 0 0.960070 -0.241853 -1.305418 21 1 0 0.707879 -0.328900 0.549972 22 8 0 1.767523 1.327763 -0.204015 23 8 0 -0.503487 0.991527 -0.501810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440935 0.000000 3 C 2.403439 1.363731 0.000000 4 C 2.893693 2.494149 1.510412 0.000000 5 C 2.515880 2.927887 2.536225 1.534205 0.000000 6 C 1.361610 2.406644 2.726116 2.543869 1.514015 7 H 1.087271 2.183279 3.376349 3.976431 3.498389 8 H 2.165519 1.096591 2.182222 3.502297 4.021827 9 H 3.407421 2.142448 1.091410 2.204584 3.498277 10 H 3.392721 2.927448 2.117865 1.108913 2.181104 11 H 3.085969 3.626625 3.348504 2.181435 1.103018 12 H 2.131574 3.403122 3.807450 3.514408 2.199133 13 H 3.878086 3.399080 2.174993 1.110987 2.185742 14 H 3.358760 3.786776 3.228627 2.181080 1.114533 15 C 2.662167 2.982698 2.908399 3.182730 2.743267 16 C 3.061285 2.690924 2.201290 2.816808 3.082192 17 C 3.213548 3.125006 3.584598 4.630464 4.612311 18 H 3.200341 3.792981 3.645886 3.498689 2.663082 19 H 3.888913 3.308967 2.391628 2.771589 3.366416 20 H 4.274963 4.189527 4.600796 5.649913 5.623985 21 H 2.748811 2.648327 3.485658 4.663091 4.677626 22 O 3.478156 2.890747 2.804677 3.901977 4.290797 23 O 2.913746 3.377204 3.762771 4.371705 3.903461 6 7 8 9 10 6 C 0.000000 7 H 2.143044 0.000000 8 H 3.365763 2.454001 0.000000 9 H 3.804830 4.293770 2.551563 0.000000 10 H 3.206465 4.406558 3.816816 2.614761 0.000000 11 H 2.135276 3.945059 4.680590 4.283730 2.315079 12 H 1.088472 2.486225 4.265114 4.878519 4.135619 13 H 3.379280 4.964078 4.342864 2.464347 1.760400 14 H 2.165114 4.285450 4.869364 4.064275 2.962920 15 C 2.200000 3.292382 3.727563 3.631711 4.235564 16 C 2.946866 3.838067 3.329024 2.575015 3.865211 17 C 3.684649 3.325178 3.152751 3.967247 5.533640 18 H 2.296140 3.805270 4.642066 4.437100 4.529465 19 H 3.666605 4.769732 3.957804 2.427074 3.780215 20 H 4.699037 4.272534 4.099659 4.860283 6.580813 21 H 3.592531 2.629080 2.410943 3.924475 5.409144 22 O 3.828439 3.971425 3.049256 2.891671 4.823826 23 O 2.888879 3.080301 3.786821 4.428864 5.347996 11 12 13 14 15 11 H 0.000000 12 H 2.524131 0.000000 13 H 2.821975 4.255237 0.000000 14 H 1.755048 2.520335 2.310700 0.000000 15 C 3.779865 2.630870 3.482810 2.651450 0.000000 16 C 4.181036 3.702709 2.919860 3.108677 1.370309 17 C 5.606467 4.154330 5.060885 4.835640 2.296573 18 H 3.569942 2.359691 3.699432 2.224573 1.072977 19 H 4.425960 4.466820 2.477926 3.249933 2.260466 20 H 6.633832 5.055639 5.982951 5.736825 3.104600 21 H 5.561704 4.107766 5.293291 5.134555 2.878475 22 O 5.357042 4.554426 4.108973 4.465913 2.273606 23 O 4.850622 3.072750 4.803547 3.944936 1.415032 16 17 18 19 20 16 C 0.000000 17 C 2.302884 0.000000 18 H 2.262350 3.242261 0.000000 19 H 1.071312 3.246403 2.893162 0.000000 20 H 3.103138 1.094003 3.926228 3.915340 0.000000 21 H 2.904063 1.107431 3.826131 3.865201 1.874473 22 O 1.414977 1.458226 3.302383 2.047537 2.080568 23 O 2.275620 1.452348 2.043169 3.294315 2.075816 21 22 23 21 H 0.000000 22 O 2.106152 0.000000 23 O 2.077783 2.315000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583637 0.781018 1.398525 2 6 0 0.508670 -0.657429 1.437838 3 6 0 0.967231 -1.350615 0.356645 4 6 0 2.126066 -0.819971 -0.453825 5 6 0 2.090559 0.705362 -0.614709 6 6 0 1.056150 1.372570 0.266810 7 1 0 0.082082 1.352660 2.175588 8 1 0 -0.073850 -1.095014 2.257411 9 1 0 0.789943 -2.422924 0.257163 10 1 0 3.053742 -1.127885 0.069907 11 1 0 3.076760 1.142160 -0.383921 12 1 0 0.981087 2.450291 0.133943 13 1 0 2.181126 -1.313396 -1.447702 14 1 0 1.908497 0.969154 -1.682160 15 6 0 -0.629642 0.686753 -0.969217 16 6 0 -0.634261 -0.683242 -0.998167 17 6 0 -2.357402 -0.010513 0.373509 18 1 0 -0.259778 1.461590 -1.612729 19 1 0 -0.283043 -1.430683 -1.680581 20 1 0 -3.431803 -0.016442 0.167425 21 1 0 -2.054340 0.009368 1.438480 22 8 0 -1.756917 -1.165120 -0.284307 23 8 0 -1.772641 1.149809 -0.275353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9658219 1.0816778 0.9919127 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4518900742 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999136 0.039797 0.001050 0.011961 Ang= 4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.579839043297E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9998 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 0.007971817 -0.003628193 0.002268555 2 6 -0.008316717 -0.009336560 0.003711204 3 6 0.008836026 0.001962102 0.019750423 4 6 0.003707504 0.000928464 -0.004922497 5 6 -0.002218053 -0.000322934 -0.008365301 6 6 -0.010659997 0.006056150 0.019258020 7 1 0.000165898 0.000529485 0.000484541 8 1 0.001063364 0.007375921 -0.001243610 9 1 -0.000491902 -0.000686661 -0.000850334 10 1 -0.000707022 0.000245982 0.001608917 11 1 -0.000735780 0.000168568 0.003384379 12 1 -0.000824515 -0.000219896 -0.002021270 13 1 -0.001054053 -0.002149303 0.000557960 14 1 0.000281017 -0.000961576 0.002426576 15 6 -0.002578591 0.001023841 -0.025463306 16 6 0.004817161 -0.001145350 -0.016577486 17 6 0.000132002 0.000660038 0.001212371 18 1 0.000867560 0.001804883 0.000486036 19 1 -0.001569090 0.001650934 0.003519738 20 1 0.000348776 0.000264007 -0.000428332 21 1 0.002655915 0.001371909 -0.004236612 22 8 -0.000658300 -0.004604347 0.001472769 23 8 -0.001033019 -0.000987464 0.003967258 ------------------------------------------------------------------- Cartesian Forces: Max 0.025463306 RMS 0.006018063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017917694 RMS 0.003212055 Search for a local minimum. Step number 22 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.16D-03 DEPred=-1.92D-03 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 4.8702D+00 1.1921D+00 Trust test= 6.03D-01 RLast= 3.97D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 0 0 1 1 1 1 0 0 0 0 1 1 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00487 0.00696 0.00889 0.01344 0.01803 Eigenvalues --- 0.02103 0.02248 0.02303 0.02532 0.02866 Eigenvalues --- 0.02972 0.03911 0.04393 0.04752 0.04908 Eigenvalues --- 0.05370 0.05503 0.06606 0.06913 0.07142 Eigenvalues --- 0.09914 0.10082 0.10229 0.10435 0.12456 Eigenvalues --- 0.13035 0.14197 0.14954 0.15050 0.15674 Eigenvalues --- 0.16727 0.18793 0.20244 0.20907 0.21538 Eigenvalues --- 0.23113 0.26318 0.28056 0.28735 0.29728 Eigenvalues --- 0.30633 0.31350 0.31793 0.33632 0.33729 Eigenvalues --- 0.33799 0.34284 0.37012 0.37055 0.37204 Eigenvalues --- 0.37232 0.37713 0.40638 0.41560 0.45558 Eigenvalues --- 0.46047 0.47239 0.48930 0.52848 0.88393 Eigenvalues --- 1.811141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07101997D-03 EMin= 4.86598214D-03 Quartic linear search produced a step of -0.24795. Iteration 1 RMS(Cart)= 0.03062784 RMS(Int)= 0.00046060 Iteration 2 RMS(Cart)= 0.00076113 RMS(Int)= 0.00020793 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00020793 Iteration 1 RMS(Cart)= 0.00005805 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72297 -0.00492 -0.00205 -0.00626 -0.00837 2.71460 R2 2.57307 0.00552 0.00090 0.01047 0.01141 2.58448 R3 2.05464 -0.00052 0.00071 -0.00353 -0.00282 2.05182 R4 2.57708 0.00171 -0.00089 0.00609 0.00523 2.58231 R5 2.07226 -0.00828 0.00029 -0.01969 -0.01945 2.05281 R6 2.85427 -0.00082 -0.00078 -0.00417 -0.00491 2.84935 R7 2.06247 -0.00051 -0.00105 -0.00038 -0.00143 2.06104 R8 4.15984 0.01660 0.00000 0.00000 0.00000 4.15984 R9 2.89923 0.00289 -0.00087 0.00382 0.00291 2.90214 R10 2.09554 0.00152 0.00004 0.00463 0.00467 2.10021 R11 2.09946 -0.00236 -0.00048 -0.00996 -0.01044 2.08902 R12 2.86107 -0.00147 -0.00094 -0.00605 -0.00705 2.85403 R13 2.08440 0.00302 -0.00072 0.01037 0.00965 2.09405 R14 2.10616 -0.00251 -0.00025 -0.00965 -0.00989 2.09627 R15 2.05691 0.00133 -0.00013 0.00291 0.00278 2.05970 R16 4.15740 0.01792 0.00000 0.00000 0.00000 4.15740 R17 4.55602 0.00344 -0.02937 0.06353 0.03405 4.59007 R18 2.58951 0.00706 0.00774 -0.00538 0.00242 2.59193 R19 2.02763 0.00025 0.00130 -0.00219 -0.00088 2.02675 R20 2.67402 -0.00092 0.00219 -0.01022 -0.00807 2.66596 R21 2.02449 0.00005 -0.00005 0.00194 0.00188 2.02637 R22 2.67392 0.00297 0.00263 -0.00769 -0.00493 2.66899 R23 2.06737 0.00030 -0.00185 0.00531 0.00346 2.07082 R24 2.09274 -0.00091 -0.00302 0.00441 0.00123 2.09397 R25 2.75565 -0.00207 0.00187 -0.01606 -0.01420 2.74145 R26 2.74454 0.00334 0.00417 -0.00033 0.00380 2.74834 A1 2.06511 -0.00026 0.00164 -0.00615 -0.00458 2.06054 A2 2.07299 0.00021 -0.00085 0.00583 0.00503 2.07802 A3 2.12432 0.00006 -0.00109 0.00028 -0.00084 2.12348 A4 2.05816 0.00201 -0.00076 0.00438 0.00358 2.06174 A5 2.03351 0.00404 -0.00125 0.03373 0.03237 2.06588 A6 2.17527 -0.00622 0.00224 -0.04330 -0.04130 2.13397 A7 2.09998 -0.00062 -0.00204 0.00751 0.00542 2.10540 A8 2.11420 -0.00017 0.00070 -0.00417 -0.00368 2.11052 A9 2.00523 0.00133 0.00234 0.00605 0.00820 2.01343 A10 1.96905 0.00067 0.00070 -0.00120 -0.00040 1.96865 A11 1.86592 0.00004 -0.00133 -0.00024 -0.00165 1.86427 A12 1.94123 -0.00015 0.00082 0.00516 0.00594 1.94717 A13 1.92299 -0.00127 -0.00096 -0.00891 -0.00991 1.91308 A14 1.92719 0.00016 -0.00005 0.00282 0.00273 1.92993 A15 1.83146 0.00050 0.00074 0.00223 0.00299 1.83446 A16 1.97457 -0.00047 -0.00114 0.00162 0.00043 1.97501 A17 1.92952 -0.00087 -0.00003 -0.01351 -0.01359 1.91593 A18 1.91721 0.00051 -0.00031 0.00839 0.00801 1.92523 A19 1.89076 0.00022 0.00189 -0.00997 -0.00816 1.88259 A20 1.91956 0.00041 -0.00032 0.00982 0.00943 1.92899 A21 1.82629 0.00026 0.00003 0.00359 0.00369 1.82997 A22 2.12889 -0.00001 0.00018 0.00304 0.00335 2.13225 A23 2.10329 0.00008 -0.00004 -0.00083 -0.00096 2.10233 A24 1.99586 0.00038 0.00138 0.00030 0.00162 1.99748 A25 1.57051 0.00038 -0.00992 -0.00062 -0.01144 1.55907 A26 2.36095 -0.00010 0.00233 -0.01070 -0.00827 2.35268 A27 1.91219 -0.00222 -0.00121 -0.00680 -0.00796 1.90424 A28 1.91369 0.00360 0.00514 0.01755 0.02286 1.93655 A29 2.36012 -0.00188 0.00163 -0.01827 -0.01686 2.34326 A30 1.90974 -0.00023 0.00002 0.00878 0.00900 1.91874 A31 1.92183 0.00196 0.00294 0.01694 0.01987 1.94171 A32 1.89140 0.00125 -0.00102 -0.00310 -0.00410 1.88731 A33 1.89187 -0.00200 0.00062 -0.01749 -0.01675 1.87512 A34 1.91276 -0.00346 -0.00849 -0.00034 -0.00885 1.90390 A35 1.88085 0.00548 -0.00515 0.00574 0.00028 1.88113 A36 1.83925 0.00023 0.00083 0.00407 0.00511 1.84437 A37 2.14507 0.00304 0.02565 -0.04251 -0.01723 2.12784 A38 1.85944 0.00046 -0.00285 -0.00088 -0.00365 1.85580 A39 1.85757 0.00218 -0.00119 0.00526 0.00401 1.86158 A40 3.80416 -0.00221 -0.00951 -0.00343 -0.01295 3.79121 A41 4.04172 0.00324 -0.00876 -0.01088 -0.01986 4.02187 D1 0.04559 -0.00008 -0.00141 0.01605 0.01457 0.06016 D2 -2.91240 0.00159 -0.00302 0.04984 0.04758 -2.86482 D3 2.97353 -0.00003 -0.00305 0.01582 0.01251 2.98604 D4 0.01554 0.00164 -0.00466 0.04961 0.04552 0.06105 D5 -0.54190 0.00118 0.00414 -0.00754 -0.00342 -0.54531 D6 2.97017 -0.00037 -0.00122 -0.01571 -0.01700 2.95318 D7 2.81995 0.00111 0.00578 -0.00798 -0.00203 2.81792 D8 0.04883 -0.00044 0.00042 -0.01616 -0.01561 0.03322 D9 0.57109 -0.00151 0.00296 -0.02220 -0.01927 0.55182 D10 -2.96574 0.00040 0.00651 0.00702 0.01333 -2.95241 D11 -2.77039 -0.00206 0.00429 -0.04960 -0.04495 -2.81534 D12 -0.02404 -0.00015 0.00783 -0.02037 -0.01234 -0.03638 D13 1.07757 0.00373 0.00152 -0.03015 -0.02916 1.04841 D14 -1.86669 0.00445 0.00017 -0.00021 -0.00043 -1.86711 D15 -0.66570 0.00168 -0.00803 0.02017 0.01217 -0.65353 D16 1.45084 0.00053 -0.00969 0.00819 -0.00148 1.44936 D17 -2.84235 0.00107 -0.00916 0.01331 0.00416 -2.83818 D18 2.84772 0.00017 -0.01110 -0.00506 -0.01617 2.83154 D19 -1.31893 -0.00097 -0.01276 -0.01705 -0.02982 -1.34875 D20 0.67107 -0.00043 -0.01222 -0.01192 -0.02418 0.64689 D21 0.17847 -0.00012 0.00977 -0.01076 -0.00103 0.17744 D22 2.30255 -0.00081 0.01139 -0.03245 -0.02103 2.28152 D23 -1.97387 -0.00069 0.01123 -0.03097 -0.01977 -1.99364 D24 -1.90535 0.00027 0.01166 -0.00353 0.00808 -1.89727 D25 0.21873 -0.00042 0.01328 -0.02522 -0.01192 0.20681 D26 2.22550 -0.00030 0.01311 -0.02373 -0.01066 2.21484 D27 2.36276 0.00030 0.01135 -0.00266 0.00867 2.37143 D28 -1.79635 -0.00038 0.01297 -0.02435 -0.01133 -1.80768 D29 0.21042 -0.00027 0.01280 -0.02286 -0.01007 0.20035 D30 0.39783 -0.00124 -0.00895 0.00629 -0.00265 0.39517 D31 -3.09323 0.00017 -0.00415 0.01374 0.00963 -3.08360 D32 -1.74788 0.00003 -0.00951 0.02969 0.02014 -1.72774 D33 1.04425 0.00143 -0.00470 0.03714 0.03243 1.07668 D34 2.54888 -0.00061 -0.01041 0.02573 0.01533 2.56421 D35 -0.94218 0.00079 -0.00560 0.03317 0.02762 -0.91456 D36 0.83094 -0.00193 0.01342 0.05358 0.06586 0.89679 D37 -0.01999 -0.00012 0.00842 0.01876 0.02718 0.00719 D38 -2.65214 -0.00044 -0.00501 -0.00786 -0.01276 -2.66490 D39 2.59740 0.00401 0.02684 0.02439 0.05093 2.64833 D40 -0.03475 0.00370 0.01341 -0.00223 0.01098 -0.02377 D41 0.20235 -0.00361 -0.00309 -0.01856 -0.02150 0.18085 D42 2.96062 -0.00129 0.01005 -0.02151 -0.01137 2.94924 D43 -0.14656 -0.00248 -0.01822 0.02129 0.00326 -0.14330 D44 -2.91366 -0.00168 -0.02793 0.01224 -0.01614 -2.92980 D45 0.39555 -0.00502 -0.02417 -0.01538 -0.03977 0.35577 D46 -1.59735 -0.00644 -0.01844 -0.02307 -0.04143 -1.63878 D47 2.28554 -0.00148 0.01678 -0.05184 -0.03495 2.25059 D48 -1.75618 -0.00472 0.02553 -0.04095 -0.01509 -1.77127 D49 0.26334 0.00012 0.01612 -0.03229 -0.01632 0.24702 D50 -2.30511 0.00092 -0.00811 0.03911 0.03097 -2.27415 D51 1.75808 0.00025 -0.02022 0.03378 0.01351 1.77159 D52 -0.28323 0.00154 -0.00858 0.02943 0.02103 -0.26220 Item Value Threshold Converged? Maximum Force 0.008271 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.118179 0.001800 NO RMS Displacement 0.031056 0.001200 NO Predicted change in Energy=-1.227242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532071 1.262359 2.425210 2 6 0 0.891342 1.385603 2.574404 3 6 0 1.467202 2.591181 2.287550 4 6 0 0.713885 3.876741 2.518520 5 6 0 -0.780655 3.758679 2.185467 6 6 0 -1.223021 2.336378 1.935787 7 1 0 -0.987760 0.280147 2.505946 8 1 0 1.476714 0.480148 2.706831 9 1 0 2.550750 2.691420 2.214040 10 1 0 0.837529 4.133267 3.592802 11 1 0 -1.384354 4.160309 3.023427 12 1 0 -2.267525 2.233887 1.641697 13 1 0 1.169501 4.719404 1.966812 14 1 0 -1.033910 4.402607 1.318427 15 6 0 -0.295987 2.332032 -0.059355 16 6 0 1.048998 2.525450 0.127350 17 6 0 0.747800 0.306847 -0.361106 18 1 0 -1.122601 2.966399 -0.313449 19 1 0 1.695624 3.379654 0.081981 20 1 0 0.957113 -0.196273 -1.311845 21 1 0 0.681395 -0.314733 0.553812 22 8 0 1.751666 1.335416 -0.163958 23 8 0 -0.514585 1.013383 -0.510612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436507 0.000000 3 C 2.404540 1.366499 0.000000 4 C 2.897603 2.498075 1.507812 0.000000 5 C 2.520096 2.928879 2.535021 1.535745 0.000000 6 C 1.367649 2.404649 2.725062 2.542420 1.510287 7 H 1.085777 2.181226 3.378671 3.978849 3.499397 8 H 2.174024 1.086299 2.152290 3.486289 4.014511 9 H 3.404496 2.142114 1.090654 2.207207 3.498302 10 H 3.388390 2.930816 2.116175 1.111384 2.177022 11 H 3.079345 3.616546 3.336922 2.176683 1.108123 12 H 2.137653 3.401171 3.806964 3.515194 2.198058 13 H 3.880288 3.400113 2.172747 1.105463 2.184929 14 H 3.367191 3.792940 3.236669 2.184387 1.109298 15 C 2.715326 3.040093 2.946856 3.170395 2.703599 16 C 3.061917 2.704104 2.201290 2.766944 3.017338 17 C 3.211639 3.130741 3.570868 4.586669 4.553718 18 H 3.279136 3.859350 3.689589 3.495920 2.643713 19 H 3.864749 3.291699 2.353381 2.673505 3.271127 20 H 4.279118 4.196379 4.581019 5.596454 5.558118 21 H 2.731638 2.649153 3.473856 4.629210 4.625210 22 O 3.453198 2.870767 2.769072 3.838100 4.219556 23 O 2.946412 3.410646 3.774472 4.345526 3.856979 6 7 8 9 10 6 C 0.000000 7 H 2.146745 0.000000 8 H 3.365808 2.480723 0.000000 9 H 3.800635 4.291911 2.507214 0.000000 10 H 3.196932 4.399939 3.812975 2.629644 0.000000 11 H 2.129722 3.934555 4.672208 4.277591 2.293836 12 H 1.089945 2.490345 4.269594 4.873672 4.129868 13 H 3.376972 4.965022 4.314313 2.466108 1.760001 14 H 2.164763 4.290339 4.859690 4.071863 2.957636 15 C 2.200000 3.357015 3.771436 3.660792 4.227003 16 C 2.910027 3.853244 3.319627 2.576253 3.826114 17 C 3.644015 3.351547 3.158098 3.945655 5.502992 18 H 2.337963 3.896552 4.696805 4.467362 4.523548 19 H 3.611580 4.762678 3.917257 2.398038 3.691900 20 H 4.659873 4.311037 4.108198 4.828076 6.543300 21 H 3.544720 2.636435 2.428962 3.909962 5.389298 22 O 3.776191 3.968178 3.008074 2.851694 4.772511 23 O 2.870029 3.140247 3.821197 4.431232 5.329155 11 12 13 14 15 11 H 0.000000 12 H 2.529876 0.000000 13 H 2.819787 4.254015 0.000000 14 H 1.757426 2.515881 2.318574 0.000000 15 C 3.745755 2.605795 3.457247 2.594243 0.000000 16 C 4.120828 3.657537 2.865585 3.046455 1.371588 17 C 5.554305 4.100839 5.006764 4.771852 2.298242 18 H 3.553685 2.381180 3.677819 2.175679 1.072509 19 H 4.329872 4.410447 2.371566 3.166321 2.254773 20 H 6.576995 5.002737 5.912579 5.659700 3.087283 21 H 5.512923 4.046614 5.251414 5.077421 2.887320 22 O 5.289052 4.496836 4.041098 4.400519 2.279708 23 O 4.811349 3.032303 4.765330 3.886120 1.410763 16 17 18 19 20 16 C 0.000000 17 C 2.291617 0.000000 18 H 2.259332 3.251751 0.000000 19 H 1.072310 3.246050 2.875680 0.000000 20 H 3.080179 1.095832 3.914652 3.908376 0.000000 21 H 2.895452 1.108082 3.843484 3.860024 1.889638 22 O 1.412369 1.450712 3.308152 2.059743 2.072445 23 O 2.266745 1.454359 2.054952 3.291721 2.066673 21 22 23 21 H 0.000000 22 O 2.093720 0.000000 23 O 2.080207 2.315117 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587970 0.701043 1.462028 2 6 0 0.532729 -0.733865 1.422767 3 6 0 0.983302 -1.365399 0.297837 4 6 0 2.104006 -0.773347 -0.518858 5 6 0 2.036437 0.758796 -0.599401 6 6 0 1.021279 1.359005 0.344088 7 1 0 0.103413 1.225320 2.280105 8 1 0 -0.043957 -1.249217 2.185585 9 1 0 0.804518 -2.430117 0.143114 10 1 0 3.054222 -1.079673 -0.030566 11 1 0 3.026585 1.191182 -0.353263 12 1 0 0.915204 2.440803 0.263817 13 1 0 2.145426 -1.214206 -1.531763 14 1 0 1.836678 1.081079 -1.641884 15 6 0 -0.643295 0.746916 -0.957658 16 6 0 -0.612173 -0.622690 -1.024480 17 6 0 -2.337347 -0.054378 0.372768 18 1 0 -0.288751 1.542322 -1.583680 19 1 0 -0.215299 -1.328840 -1.727112 20 1 0 -3.408748 -0.072425 0.143373 21 1 0 -2.032144 -0.071138 1.437859 22 8 0 -1.708856 -1.164331 -0.318295 23 8 0 -1.782969 1.147884 -0.229221 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9442641 1.0944064 1.0085536 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0898643036 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 -0.025844 -0.002370 -0.006114 Ang= -3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.695984599753E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 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 0.003406936 0.001219529 -0.001083236 2 6 -0.004592051 -0.001557639 0.000193590 3 6 0.006138258 0.001255666 0.018429065 4 6 0.002012342 0.000271175 -0.000151338 5 6 -0.002524332 0.000563094 -0.001642248 6 6 -0.009482730 0.000523344 0.018151264 7 1 -0.000077977 0.000152894 0.000438249 8 1 0.000735869 0.000974618 0.001240916 9 1 -0.000277110 -0.000296878 -0.000288095 10 1 -0.000387980 0.000487410 0.000799799 11 1 -0.000263513 0.000146482 0.001588486 12 1 -0.000172759 -0.000501980 -0.000978037 13 1 0.000025091 -0.000275886 -0.000496111 14 1 -0.000027686 0.000357782 0.001048385 15 6 0.002216680 -0.000806833 -0.020903091 16 6 0.005593189 0.002609594 -0.016648369 17 6 -0.002506732 -0.001851886 -0.000292677 18 1 0.000281025 0.000381123 0.000664449 19 1 -0.000723567 0.000374658 0.001350715 20 1 0.000616063 -0.001233436 0.000821424 21 1 0.002015775 0.000451964 -0.005254245 22 8 0.001671108 -0.000677128 0.000658092 23 8 -0.003675897 -0.002567669 0.002353014 ------------------------------------------------------------------- Cartesian Forces: Max 0.020903091 RMS 0.004955348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019733722 RMS 0.002862768 Search for a local minimum. Step number 23 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -1.16D-03 DEPred=-1.23D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 4.8702D+00 5.9258D-01 Trust test= 9.46D-01 RLast= 1.98D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 0 0 0 0 1 1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.00544 0.00790 0.01335 0.01744 Eigenvalues --- 0.02143 0.02246 0.02297 0.02506 0.02884 Eigenvalues --- 0.03275 0.03843 0.04338 0.04574 0.05015 Eigenvalues --- 0.05273 0.05515 0.06635 0.06888 0.07065 Eigenvalues --- 0.09172 0.09947 0.10270 0.10332 0.12508 Eigenvalues --- 0.13009 0.14342 0.15088 0.15127 0.15665 Eigenvalues --- 0.17182 0.18742 0.20281 0.20939 0.21586 Eigenvalues --- 0.23986 0.26448 0.28257 0.28705 0.29654 Eigenvalues --- 0.31041 0.31595 0.32000 0.33690 0.33730 Eigenvalues --- 0.33803 0.35559 0.36745 0.37050 0.37209 Eigenvalues --- 0.37236 0.37988 0.40278 0.41525 0.44638 Eigenvalues --- 0.46287 0.46805 0.50490 0.66538 0.90501 Eigenvalues --- 1.814841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53082690D-03 EMin= 4.40220731D-03 Quartic linear search produced a step of -0.03168. Iteration 1 RMS(Cart)= 0.04026527 RMS(Int)= 0.00112142 Iteration 2 RMS(Cart)= 0.00292185 RMS(Int)= 0.00026524 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00026522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026522 Iteration 1 RMS(Cart)= 0.00006772 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71460 -0.00182 0.00027 -0.00747 -0.00709 2.70751 R2 2.58448 0.00126 -0.00036 0.00385 0.00347 2.58795 R3 2.05182 -0.00007 0.00009 -0.00299 -0.00290 2.04892 R4 2.58231 0.00168 -0.00017 0.00440 0.00425 2.58656 R5 2.05281 0.00216 0.00062 -0.00857 -0.00788 2.04493 R6 2.84935 0.00126 0.00016 0.00225 0.00244 2.85180 R7 2.06104 -0.00028 0.00005 -0.00130 -0.00126 2.05978 R8 4.15984 0.01814 0.00000 0.00000 0.00000 4.15984 R9 2.90214 0.00241 -0.00009 0.01027 0.01016 2.91229 R10 2.10021 0.00084 -0.00015 0.00499 0.00484 2.10505 R11 2.08902 0.00005 0.00033 -0.00359 -0.00326 2.08577 R12 2.85403 0.00067 0.00022 0.00080 0.00098 2.85501 R13 2.09405 0.00140 -0.00031 0.01019 0.00988 2.10393 R14 2.09627 -0.00061 0.00031 -0.00571 -0.00540 2.09087 R15 2.05970 0.00048 -0.00009 0.00246 0.00237 2.06207 R16 4.15740 0.01973 0.00000 0.00000 0.00000 4.15740 R17 4.59007 0.00207 -0.00108 0.15044 0.14941 4.73948 R18 2.59193 0.00769 -0.00008 0.00428 0.00446 2.59639 R19 2.02675 -0.00015 0.00003 -0.00470 -0.00468 2.02207 R20 2.66596 0.00192 0.00026 0.00000 0.00034 2.66630 R21 2.02637 -0.00020 -0.00006 -0.00234 -0.00240 2.02398 R22 2.66899 0.00056 0.00016 -0.00250 -0.00229 2.66670 R23 2.07082 -0.00003 -0.00011 0.00611 0.00600 2.07682 R24 2.09397 -0.00493 -0.00004 -0.00982 -0.00975 2.08422 R25 2.74145 0.00240 0.00045 -0.00454 -0.00427 2.73718 R26 2.74834 0.00150 -0.00012 0.00088 0.00046 2.74880 A1 2.06054 0.00186 0.00014 0.00251 0.00273 2.06326 A2 2.07802 -0.00098 -0.00016 -0.00005 -0.00029 2.07774 A3 2.12348 -0.00075 0.00003 0.00041 0.00036 2.12385 A4 2.06174 -0.00036 -0.00011 0.00206 0.00187 2.06361 A5 2.06588 0.00221 -0.00103 0.02590 0.02465 2.09053 A6 2.13397 -0.00167 0.00131 -0.03145 -0.02992 2.10405 A7 2.10540 -0.00085 -0.00017 0.00256 0.00226 2.10766 A8 2.11052 0.00027 0.00012 -0.00184 -0.00165 2.10887 A9 2.01343 0.00047 -0.00026 0.00275 0.00249 2.01592 A10 1.96865 0.00086 0.00001 0.00319 0.00318 1.97183 A11 1.86427 -0.00017 0.00005 -0.00015 -0.00010 1.86418 A12 1.94717 -0.00017 -0.00019 0.00197 0.00177 1.94894 A13 1.91308 -0.00071 0.00031 -0.01028 -0.01001 1.90307 A14 1.92993 -0.00017 -0.00009 0.00251 0.00248 1.93240 A15 1.83446 0.00030 -0.00009 0.00219 0.00209 1.83655 A16 1.97501 -0.00090 -0.00001 -0.00221 -0.00240 1.97261 A17 1.91593 -0.00014 0.00043 -0.00986 -0.00946 1.90647 A18 1.92523 0.00015 -0.00025 0.00483 0.00463 1.92985 A19 1.88259 0.00055 0.00026 -0.00505 -0.00480 1.87779 A20 1.92899 0.00050 -0.00030 0.00986 0.00959 1.93857 A21 1.82997 -0.00009 -0.00012 0.00231 0.00220 1.83217 A22 2.13225 -0.00067 -0.00011 -0.00141 -0.00158 2.13067 A23 2.10233 -0.00004 0.00003 -0.00076 -0.00070 2.10163 A24 1.99748 0.00070 -0.00005 0.00443 0.00441 2.00189 A25 1.55907 0.00771 0.00036 0.03581 0.03691 1.59598 A26 2.35268 -0.00063 0.00026 -0.00272 -0.00267 2.35001 A27 1.90424 0.00116 0.00025 0.00699 0.00680 1.91103 A28 1.93655 0.00005 -0.00072 0.01299 0.01216 1.94871 A29 2.34326 0.00044 0.00053 -0.00186 -0.00142 2.34184 A30 1.91874 -0.00189 -0.00029 -0.00398 -0.00476 1.91398 A31 1.94171 0.00170 -0.00063 0.01951 0.01886 1.96057 A32 1.88731 0.00076 0.00013 0.00055 0.00075 1.88805 A33 1.87512 0.00077 0.00053 0.00655 0.00730 1.88242 A34 1.90390 -0.00130 0.00028 0.00652 0.00687 1.91077 A35 1.88113 -0.00201 -0.00001 -0.00042 0.00010 1.88123 A36 1.84437 0.00215 -0.00016 0.00819 0.00708 1.85145 A37 2.12784 0.00003 0.00055 -0.09549 -0.09485 2.03299 A38 1.85580 0.00050 0.00012 0.01087 0.01005 1.86585 A39 1.86158 -0.00154 -0.00013 0.00361 0.00221 1.86380 A40 3.79121 -0.00054 0.00041 0.00707 0.00761 3.79882 A41 4.02187 0.00045 0.00063 0.01867 0.01945 4.04131 D1 0.06016 -0.00047 -0.00046 -0.00471 -0.00528 0.05488 D2 -2.86482 -0.00112 -0.00151 0.01663 0.01503 -2.84979 D3 2.98604 0.00009 -0.00040 0.00980 0.00939 2.99542 D4 0.06105 -0.00056 -0.00144 0.03114 0.02970 0.09075 D5 -0.54531 -0.00012 0.00011 -0.00461 -0.00440 -0.54971 D6 2.95318 -0.00022 0.00054 -0.01311 -0.01251 2.94067 D7 2.81792 -0.00067 0.00006 -0.01947 -0.01940 2.79852 D8 0.03322 -0.00077 0.00049 -0.02797 -0.02751 0.00571 D9 0.55182 0.00022 0.00061 -0.00661 -0.00605 0.54576 D10 -2.95241 -0.00005 -0.00042 0.00522 0.00468 -2.94773 D11 -2.81534 0.00141 0.00142 -0.02109 -0.01932 -2.83466 D12 -0.03638 0.00114 0.00039 -0.00927 -0.00859 -0.04497 D13 1.04841 -0.00103 0.00092 -0.04704 -0.04550 1.00291 D14 -1.86711 -0.00191 0.00001 -0.02956 -0.02908 -1.89619 D15 -0.65353 0.00021 -0.00039 0.02644 0.02616 -0.62738 D16 1.44936 -0.00027 0.00005 0.01552 0.01559 1.46495 D17 -2.83818 -0.00010 -0.00013 0.01904 0.01893 -2.81925 D18 2.83154 0.00049 0.00051 0.01616 0.01679 2.84833 D19 -1.34875 0.00000 0.00094 0.00523 0.00622 -1.34253 D20 0.64689 0.00017 0.00077 0.00875 0.00956 0.65645 D21 0.17744 -0.00048 0.00003 -0.03151 -0.03151 0.14593 D22 2.28152 -0.00049 0.00067 -0.04643 -0.04579 2.23572 D23 -1.99364 -0.00059 0.00063 -0.04658 -0.04598 -2.03962 D24 -1.89727 -0.00034 -0.00026 -0.02640 -0.02665 -1.92392 D25 0.20681 -0.00034 0.00038 -0.04133 -0.04093 0.16587 D26 2.21484 -0.00044 0.00034 -0.04147 -0.04112 2.17372 D27 2.37143 -0.00018 -0.00027 -0.02448 -0.02475 2.34668 D28 -1.80768 -0.00019 0.00036 -0.03940 -0.03903 -1.84671 D29 0.20035 -0.00029 0.00032 -0.03955 -0.03921 0.16113 D30 0.39517 0.00014 0.00008 0.02281 0.02282 0.41799 D31 -3.08360 0.00011 -0.00031 0.02994 0.02962 -3.05398 D32 -1.72774 0.00051 -0.00064 0.04022 0.03954 -1.68819 D33 1.07668 0.00048 -0.00103 0.04735 0.04634 1.12302 D34 2.56421 0.00005 -0.00049 0.03515 0.03462 2.59882 D35 -0.91456 0.00002 -0.00088 0.04228 0.04141 -0.87315 D36 0.89679 -0.00069 -0.00209 -0.00828 -0.00918 0.88762 D37 0.00719 -0.00012 -0.00086 0.00408 0.00313 0.01032 D38 -2.66490 -0.00111 0.00040 -0.03913 -0.03848 -2.70339 D39 2.64833 0.00156 -0.00161 0.05376 0.05213 2.70045 D40 -0.02377 0.00057 -0.00035 0.01055 0.01052 -0.01325 D41 0.18085 -0.00137 0.00068 -0.06009 -0.05960 0.12125 D42 2.94924 -0.00043 0.00036 -0.02753 -0.02691 2.92233 D43 -0.14330 0.00039 -0.00010 0.04274 0.04252 -0.10078 D44 -2.92980 -0.00025 0.00051 0.01464 0.01498 -2.91482 D45 0.35577 0.00216 0.00126 0.06391 0.06487 0.42065 D46 -1.63878 0.00134 0.00131 0.05120 0.05296 -1.58582 D47 2.25059 0.00161 0.00111 -0.06494 -0.06412 2.18648 D48 -1.77127 0.00116 0.00048 -0.08362 -0.08356 -1.85484 D49 0.24702 -0.00067 0.00052 -0.07674 -0.07638 0.17063 D50 -2.27415 -0.00088 -0.00098 0.07698 0.07611 -2.19803 D51 1.77159 0.00000 -0.00043 0.09595 0.09538 1.86698 D52 -0.26220 0.00137 -0.00067 0.08455 0.08383 -0.17837 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001458 0.000300 NO Maximum Displacement 0.161105 0.001800 NO RMS Displacement 0.041716 0.001200 NO Predicted change in Energy=-8.485092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529476 1.274803 2.406882 2 6 0 0.888431 1.406272 2.565119 3 6 0 1.460970 2.618859 2.290714 4 6 0 0.698897 3.901387 2.518240 5 6 0 -0.803870 3.772464 2.201819 6 6 0 -1.229793 2.349280 1.926732 7 1 0 -0.979079 0.291384 2.486384 8 1 0 1.501111 0.521289 2.676606 9 1 0 2.543801 2.722384 2.221157 10 1 0 0.822581 4.163102 3.593918 11 1 0 -1.394534 4.138243 3.071803 12 1 0 -2.269562 2.236582 1.615452 13 1 0 1.144201 4.744186 1.961789 14 1 0 -1.083712 4.440235 1.365170 15 6 0 -0.260155 2.323258 -0.047889 16 6 0 1.092950 2.488124 0.124347 17 6 0 0.734057 0.274987 -0.377006 18 1 0 -1.074054 2.978297 -0.279122 19 1 0 1.752851 3.330918 0.087453 20 1 0 0.919143 -0.189122 -1.355862 21 1 0 0.679145 -0.399986 0.493532 22 8 0 1.757927 1.274023 -0.149763 23 8 0 -0.524779 0.999338 -0.457738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432754 0.000000 3 C 2.404550 1.368747 0.000000 4 C 2.901766 2.502742 1.509106 0.000000 5 C 2.521043 2.931678 2.543267 1.541120 0.000000 6 C 1.369485 2.404927 2.728619 2.545340 1.510806 7 H 1.084240 2.176412 3.377761 3.981047 3.497084 8 H 2.182618 1.082128 2.133150 3.477598 4.013540 9 H 3.402207 2.142594 1.089989 2.209519 3.508552 10 H 3.402850 2.943276 2.119095 1.113947 2.176208 11 H 3.064268 3.596154 3.327542 2.178299 1.113351 12 H 2.139926 3.400618 3.810379 3.521129 2.202502 13 H 3.877618 3.401631 2.173832 1.103741 2.190168 14 H 3.378210 3.812369 3.263349 2.190347 1.106440 15 C 2.682852 2.997987 2.918684 3.161532 2.730752 16 C 3.051948 2.677611 2.201290 2.807724 3.092466 17 C 3.216548 3.155905 3.624758 4.640523 4.609545 18 H 3.226929 3.796355 3.627616 3.438121 2.618925 19 H 3.849205 3.254276 2.333791 2.710162 3.346988 20 H 4.289501 4.233240 4.634205 5.638212 5.596431 21 H 2.815420 2.756418 3.599242 4.754118 4.746253 22 O 3.430546 2.853786 2.802266 3.891377 4.281932 23 O 2.877838 3.361610 3.757664 4.333095 3.852449 6 7 8 9 10 6 C 0.000000 7 H 2.147325 0.000000 8 H 3.370712 2.498076 0.000000 9 H 3.803406 4.288448 2.477792 0.000000 10 H 3.206508 4.411668 3.816369 2.631110 0.000000 11 H 2.130426 3.913265 4.650087 4.270684 2.277899 12 H 1.091200 2.491519 4.276243 4.875587 4.145740 13 H 3.372335 4.960944 4.297814 2.472617 1.762085 14 H 2.169973 4.298957 4.874353 4.103970 2.945857 15 C 2.200000 3.326846 3.711067 3.629055 4.221386 16 C 2.943298 3.833823 3.247932 2.560558 3.862198 17 C 3.669688 3.336781 3.158097 4.001921 5.558193 18 H 2.299066 3.857012 4.626520 4.405196 4.472295 19 H 3.639055 4.738890 3.828981 2.355548 3.721993 20 H 4.672990 4.312423 4.135718 4.889933 6.591776 21 H 3.640957 2.683125 2.508024 4.026266 5.518581 22 O 3.794005 3.925055 2.936141 2.887318 4.820456 23 O 2.829326 3.061935 3.762562 4.422844 5.314198 11 12 13 14 15 11 H 0.000000 12 H 2.550087 0.000000 13 H 2.836278 4.249918 0.000000 14 H 1.760796 2.514949 2.326357 0.000000 15 C 3.783314 2.609968 3.445564 2.675177 0.000000 16 C 4.194993 3.686890 2.910092 3.176199 1.373951 17 C 5.599101 4.103593 5.060822 4.867110 2.300476 18 H 3.560460 2.359828 3.613959 2.200239 1.070035 19 H 4.411820 4.439838 2.425060 3.302913 2.255192 20 H 6.609343 4.988045 5.949369 5.731178 3.068158 21 H 5.616329 4.111578 5.369782 5.224477 2.931123 22 O 5.340435 4.501463 4.108204 4.516063 2.276824 23 O 4.802797 2.978785 4.760619 3.933850 1.410945 16 17 18 19 20 16 C 0.000000 17 C 2.297420 0.000000 18 H 2.258088 3.253726 0.000000 19 H 1.071042 3.254593 2.872300 0.000000 20 H 3.064127 1.099006 3.894194 3.894728 0.000000 21 H 2.940870 1.102923 3.883747 3.903510 1.876785 22 O 1.411159 1.448455 3.307778 2.070534 2.073410 23 O 2.274281 1.454603 2.061525 3.304708 2.074602 21 22 23 21 H 0.000000 22 O 2.092822 0.000000 23 O 2.076645 2.319708 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561159 0.731516 1.427376 2 6 0 0.506461 -0.700185 1.422598 3 6 0 0.986251 -1.362897 0.325291 4 6 0 2.124327 -0.791861 -0.484710 5 6 0 2.079110 0.745301 -0.585406 6 6 0 1.029933 1.365315 0.307537 7 1 0 0.063625 1.274658 2.223009 8 1 0 -0.096090 -1.217451 2.157696 9 1 0 0.805743 -2.429778 0.193920 10 1 0 3.066891 -1.094989 0.025744 11 1 0 3.066545 1.161800 -0.283657 12 1 0 0.915138 2.444581 0.194741 13 1 0 2.178837 -1.247498 -1.488536 14 1 0 1.944366 1.062254 -1.636878 15 6 0 -0.622486 0.693080 -0.979946 16 6 0 -0.633433 -0.680678 -1.000183 17 6 0 -2.374349 -0.004559 0.337805 18 1 0 -0.221127 1.451343 -1.619417 19 1 0 -0.233708 -1.420593 -1.663415 20 1 0 -3.432547 0.004362 0.041238 21 1 0 -2.158558 0.003736 1.419380 22 8 0 -1.743975 -1.157467 -0.271665 23 8 0 -1.736145 1.162140 -0.251584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9658302 1.0888045 0.9964756 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8210613390 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.013677 0.005390 0.004649 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.759052254250E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9998 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 0.000764277 0.002188588 0.000628499 2 6 -0.000354109 0.003069027 -0.000290186 3 6 0.003768909 0.001381508 0.018733588 4 6 0.000060158 -0.001360407 0.000125941 5 6 -0.000466079 -0.000734173 0.001001956 6 6 -0.008352590 -0.000190882 0.019090847 7 1 -0.000462304 -0.000714511 -0.000323590 8 1 -0.000213834 -0.002513943 0.002288072 9 1 -0.000077541 0.000100742 0.000325070 10 1 -0.000007406 0.000191684 -0.000523881 11 1 0.000643802 -0.000559182 -0.000560242 12 1 0.000532369 -0.000172340 -0.000377275 13 1 0.000023431 -0.000165477 -0.000980893 14 1 0.000182571 0.000011817 0.000108897 15 6 0.004684326 -0.000417391 -0.019914875 16 6 -0.001437802 0.001528945 -0.015800312 17 6 -0.003149395 -0.002427233 -0.001623555 18 1 -0.000199407 0.000769594 -0.001364423 19 1 0.000132443 -0.000267097 0.000016753 20 1 0.000144255 -0.000044434 0.001195104 21 1 0.001772794 0.000571643 -0.002381523 22 8 0.004095177 0.000536761 0.000519012 23 8 -0.002084044 -0.000783239 0.000107016 ------------------------------------------------------------------- Cartesian Forces: Max 0.019914875 RMS 0.004758573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019571610 RMS 0.002881589 Search for a local minimum. Step number 24 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 DE= -6.31D-04 DEPred=-8.49D-04 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 4.8702D+00 1.0466D+00 Trust test= 7.43D-01 RLast= 3.49D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 0 0 0 0 1 1 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.00675 0.00774 0.01307 0.01641 Eigenvalues --- 0.02152 0.02258 0.02276 0.02459 0.02884 Eigenvalues --- 0.03190 0.03892 0.04494 0.04643 0.04986 Eigenvalues --- 0.05457 0.06208 0.06663 0.06914 0.07459 Eigenvalues --- 0.08837 0.09923 0.10280 0.10359 0.12511 Eigenvalues --- 0.12900 0.14611 0.15138 0.15181 0.15727 Eigenvalues --- 0.17307 0.18774 0.20313 0.20974 0.21498 Eigenvalues --- 0.24426 0.26753 0.28283 0.28812 0.29640 Eigenvalues --- 0.31137 0.31512 0.32045 0.33680 0.33734 Eigenvalues --- 0.33833 0.35498 0.36755 0.37105 0.37224 Eigenvalues --- 0.37246 0.38050 0.39943 0.41528 0.43726 Eigenvalues --- 0.46215 0.47221 0.50117 0.65162 0.93700 Eigenvalues --- 1.738201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.11951293D-04 EMin= 4.09537462D-03 Quartic linear search produced a step of -0.16577. Iteration 1 RMS(Cart)= 0.02356098 RMS(Int)= 0.00024626 Iteration 2 RMS(Cart)= 0.00035984 RMS(Int)= 0.00006282 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006282 Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70751 -0.00122 0.00118 -0.00231 -0.00114 2.70637 R2 2.58795 -0.00210 -0.00058 -0.00081 -0.00139 2.58656 R3 2.04892 0.00082 0.00048 0.00034 0.00082 2.04974 R4 2.58656 -0.00056 -0.00070 0.00414 0.00346 2.59001 R5 2.04493 0.00045 0.00131 0.00530 0.00659 2.05152 R6 2.85180 -0.00160 -0.00041 0.00127 0.00085 2.85264 R7 2.05978 -0.00009 0.00021 -0.00007 0.00014 2.05992 R8 4.15984 0.01957 0.00000 0.00000 0.00000 4.15984 R9 2.91229 -0.00044 -0.00168 0.00687 0.00517 2.91746 R10 2.10505 -0.00046 -0.00080 0.00150 0.00070 2.10575 R11 2.08577 0.00038 0.00054 -0.00028 0.00025 2.08602 R12 2.85501 -0.00104 -0.00016 -0.00055 -0.00072 2.85429 R13 2.10393 -0.00096 -0.00164 0.00323 0.00159 2.10552 R14 2.09087 -0.00012 0.00090 -0.00319 -0.00229 2.08858 R15 2.06207 -0.00038 -0.00039 0.00054 0.00015 2.06222 R16 4.15740 0.01946 0.00000 0.00000 0.00000 4.15740 R17 4.73948 0.00232 -0.02477 0.00206 -0.02275 4.71673 R18 2.59639 0.00406 -0.00074 0.00751 0.00673 2.60312 R19 2.02207 0.00092 0.00078 -0.00203 -0.00125 2.02082 R20 2.66630 0.00012 -0.00006 -0.00029 -0.00037 2.66593 R21 2.02398 -0.00013 0.00040 -0.00135 -0.00096 2.02302 R22 2.66670 0.00313 0.00038 -0.00031 0.00008 2.66679 R23 2.07682 -0.00102 -0.00099 -0.00056 -0.00156 2.07527 R24 2.08422 0.00013 0.00162 -0.00704 -0.00548 2.07875 R25 2.73718 0.00383 0.00071 0.00162 0.00237 2.73956 R26 2.74880 0.00207 -0.00008 0.00283 0.00280 2.75160 A1 2.06326 0.00007 -0.00045 0.00395 0.00348 2.06674 A2 2.07774 0.00018 0.00005 -0.00087 -0.00081 2.07692 A3 2.12385 -0.00026 -0.00006 -0.00331 -0.00336 2.12049 A4 2.06361 0.00065 -0.00031 0.00081 0.00048 2.06409 A5 2.09053 -0.00009 -0.00409 -0.00211 -0.00622 2.08431 A6 2.10405 -0.00061 0.00496 -0.00367 0.00115 2.10520 A7 2.10766 -0.00062 -0.00037 -0.00061 -0.00097 2.10668 A8 2.10887 0.00052 0.00027 0.00177 0.00200 2.11087 A9 2.01592 0.00017 -0.00041 0.00232 0.00189 2.01782 A10 1.97183 0.00009 -0.00053 0.00251 0.00194 1.97377 A11 1.86418 0.00011 0.00002 0.00265 0.00267 1.86684 A12 1.94894 -0.00021 -0.00029 -0.00205 -0.00231 1.94663 A13 1.90307 -0.00025 0.00166 -0.00459 -0.00290 1.90017 A14 1.93240 0.00007 -0.00041 -0.00111 -0.00153 1.93087 A15 1.83655 0.00020 -0.00035 0.00262 0.00227 1.83882 A16 1.97261 0.00017 0.00040 0.00037 0.00074 1.97335 A17 1.90647 -0.00004 0.00157 -0.00530 -0.00372 1.90275 A18 1.92985 -0.00024 -0.00077 0.00036 -0.00040 1.92946 A19 1.87779 0.00004 0.00080 -0.00235 -0.00153 1.87627 A20 1.93857 -0.00007 -0.00159 0.00401 0.00242 1.94099 A21 1.83217 0.00015 -0.00036 0.00279 0.00241 1.83458 A22 2.13067 -0.00013 0.00026 -0.00543 -0.00518 2.12549 A23 2.10163 -0.00012 0.00012 0.00065 0.00078 2.10241 A24 2.00189 0.00036 -0.00073 0.00515 0.00442 2.00631 A25 1.59598 0.00192 -0.00612 0.01483 0.00841 1.60439 A26 2.35001 -0.00018 0.00044 -0.00792 -0.00742 2.34259 A27 1.91103 0.00006 -0.00113 0.00492 0.00375 1.91478 A28 1.94871 0.00032 -0.00202 0.00047 -0.00151 1.94720 A29 2.34184 0.00010 0.00023 -0.00368 -0.00339 2.33845 A30 1.91398 -0.00027 0.00079 -0.00061 0.00019 1.91417 A31 1.96057 -0.00036 -0.00313 0.00539 0.00228 1.96285 A32 1.88805 0.00078 -0.00012 0.00495 0.00471 1.89276 A33 1.88242 -0.00084 -0.00121 0.01852 0.01720 1.89962 A34 1.91077 -0.00162 -0.00114 0.00911 0.00800 1.91877 A35 1.88123 0.00324 -0.00002 -0.02475 -0.02489 1.85634 A36 1.85145 -0.00009 -0.00117 0.00858 0.00747 1.85892 A37 2.03299 0.00355 0.01572 -0.00643 0.00910 2.04209 A38 1.86585 -0.00067 -0.00167 -0.00164 -0.00321 1.86264 A39 1.86380 0.00103 -0.00037 -0.00365 -0.00396 1.85984 A40 3.79882 -0.00084 -0.00126 0.01406 0.01271 3.81153 A41 4.04131 0.00230 -0.00322 0.00818 0.00491 4.04622 D1 0.05488 -0.00027 0.00088 0.00279 0.00370 0.05858 D2 -2.84979 0.00005 -0.00249 0.02643 0.02395 -2.82584 D3 2.99542 -0.00033 -0.00156 0.00114 -0.00040 2.99502 D4 0.09075 -0.00001 -0.00492 0.02479 0.01985 0.11060 D5 -0.54971 0.00034 0.00073 -0.00990 -0.00920 -0.55891 D6 2.94067 -0.00010 0.00207 -0.01222 -0.01017 2.93050 D7 2.79852 0.00035 0.00322 -0.00854 -0.00533 2.79319 D8 0.00571 -0.00010 0.00456 -0.01085 -0.00629 -0.00058 D9 0.54576 -0.00014 0.00100 -0.00722 -0.00619 0.53957 D10 -2.94773 0.00013 -0.00078 0.00487 0.00413 -2.94360 D11 -2.83466 -0.00039 0.00320 -0.03082 -0.02773 -2.86239 D12 -0.04497 -0.00011 0.00142 -0.01873 -0.01741 -0.06238 D13 1.00291 0.00320 0.00754 0.00319 0.01062 1.01353 D14 -1.89619 0.00334 0.00482 0.02676 0.03148 -1.86471 D15 -0.62738 0.00065 -0.00434 0.01865 0.01427 -0.61310 D16 1.46495 0.00047 -0.00258 0.01621 0.01361 1.47856 D17 -2.81925 0.00065 -0.00314 0.01981 0.01666 -2.80260 D18 2.84833 0.00031 -0.00278 0.00724 0.00442 2.85275 D19 -1.34253 0.00012 -0.00103 0.00480 0.00375 -1.33878 D20 0.65645 0.00031 -0.00158 0.00840 0.00680 0.66326 D21 0.14593 -0.00019 0.00522 -0.02255 -0.01734 0.12859 D22 2.23572 -0.00007 0.00759 -0.02892 -0.02134 2.21438 D23 -2.03962 -0.00005 0.00762 -0.02842 -0.02080 -2.06042 D24 -1.92392 -0.00022 0.00442 -0.02435 -0.01994 -1.94386 D25 0.16587 -0.00009 0.00679 -0.03073 -0.02395 0.14193 D26 2.17372 -0.00007 0.00682 -0.03022 -0.02340 2.15031 D27 2.34668 -0.00034 0.00410 -0.02422 -0.02015 2.32654 D28 -1.84671 -0.00022 0.00647 -0.03060 -0.02415 -1.87086 D29 0.16113 -0.00020 0.00650 -0.03010 -0.02361 0.13753 D30 0.41799 0.00002 -0.00378 0.01979 0.01601 0.43400 D31 -3.05398 0.00036 -0.00491 0.02129 0.01637 -3.03761 D32 -1.68819 -0.00006 -0.00655 0.02779 0.02123 -1.66696 D33 1.12302 0.00028 -0.00768 0.02929 0.02160 1.14462 D34 2.59882 -0.00022 -0.00574 0.02370 0.01796 2.61678 D35 -0.87315 0.00012 -0.00687 0.02520 0.01832 -0.85483 D36 0.88762 -0.00391 0.00152 -0.00409 -0.00289 0.88473 D37 0.01032 -0.00040 -0.00052 0.03407 0.03356 0.04388 D38 -2.70339 0.00135 0.00638 0.02922 0.03557 -2.66782 D39 2.70045 0.00026 -0.00864 0.02773 0.01913 2.71959 D40 -0.01325 0.00201 -0.00174 0.02288 0.02115 0.00789 D41 0.12125 -0.00159 0.00988 -0.04013 -0.03021 0.09104 D42 2.92233 -0.00122 0.00446 -0.04760 -0.04318 2.87915 D43 -0.10078 -0.00147 -0.00705 0.00377 -0.00323 -0.10401 D44 -2.91482 -0.00025 -0.00248 0.00212 -0.00029 -2.91511 D45 0.42065 -0.00516 -0.01075 -0.00760 -0.01841 0.40224 D46 -1.58582 -0.00597 -0.00878 -0.00910 -0.01785 -1.60367 D47 2.18648 -0.00025 0.01063 0.00099 0.01168 2.19815 D48 -1.85484 -0.00255 0.01385 -0.00719 0.00677 -1.84807 D49 0.17063 0.00039 0.01266 -0.02706 -0.01444 0.15620 D50 -2.19803 0.00016 -0.01262 0.02196 0.00917 -2.18886 D51 1.86698 0.00028 -0.01581 0.04354 0.02771 1.89469 D52 -0.17837 0.00061 -0.01390 0.04073 0.02689 -0.15148 Item Value Threshold Converged? Maximum Force 0.005794 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.084730 0.001800 NO RMS Displacement 0.023566 0.001200 NO Predicted change in Energy=-2.850724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537011 1.276067 2.421059 2 6 0 0.881213 1.395477 2.580527 3 6 0 1.466891 2.601776 2.297147 4 6 0 0.712863 3.892715 2.506131 5 6 0 -0.795223 3.769430 2.199593 6 6 0 -1.229563 2.348604 1.927589 7 1 0 -0.995280 0.296763 2.507498 8 1 0 1.483995 0.498196 2.681056 9 1 0 2.550488 2.695448 2.224493 10 1 0 0.841221 4.174546 3.576551 11 1 0 -1.375331 4.134846 3.077870 12 1 0 -2.267000 2.237553 1.607771 13 1 0 1.160408 4.721171 1.930018 14 1 0 -1.078190 4.440214 1.368023 15 6 0 -0.282601 2.319786 -0.057967 16 6 0 1.068433 2.507629 0.134268 17 6 0 0.751065 0.292240 -0.377322 18 1 0 -1.094577 2.962825 -0.323959 19 1 0 1.711180 3.363340 0.108119 20 1 0 0.956039 -0.176919 -1.348857 21 1 0 0.686203 -0.384984 0.487095 22 8 0 1.758310 1.306609 -0.136129 23 8 0 -0.526481 0.986973 -0.450833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432149 0.000000 3 C 2.405926 1.370576 0.000000 4 C 2.901081 2.504011 1.509555 0.000000 5 C 2.516462 2.931076 2.547566 1.543855 0.000000 6 C 1.368750 2.406274 2.733411 2.547943 1.510426 7 H 1.084675 2.175715 3.379293 3.981034 3.492026 8 H 2.181089 1.085617 2.138393 3.485398 4.015920 9 H 3.403811 2.145498 1.090062 2.211251 3.513949 10 H 3.411138 2.952437 2.121778 1.114317 2.176713 11 H 3.050704 3.583780 3.322357 2.178547 1.114192 12 H 2.139802 3.400970 3.814425 3.525081 2.205228 13 H 3.871833 3.400199 2.172683 1.103875 2.191568 14 H 3.378399 3.818357 3.274227 2.191556 1.105228 15 C 2.701785 3.028277 2.947338 3.168541 2.731451 16 C 3.053458 2.693718 2.201290 2.769590 3.054656 17 C 3.233882 3.159579 3.605433 4.612936 4.595906 18 H 3.269733 3.846604 3.682617 3.484385 2.666184 19 H 3.841974 3.267129 2.330559 2.650912 3.289564 20 H 4.307278 4.232976 4.612534 5.610882 5.588568 21 H 2.827643 2.755091 3.578617 4.730320 4.731430 22 O 3.436371 2.856119 2.771862 3.842192 4.247543 23 O 2.886425 3.367138 3.759324 4.327002 3.852149 6 7 8 9 10 6 C 0.000000 7 H 2.145049 0.000000 8 H 3.369736 2.493493 0.000000 9 H 3.807524 4.290251 2.484708 0.000000 10 H 3.215787 4.421856 3.838048 2.633891 0.000000 11 H 2.129567 3.898800 4.643105 4.267572 2.272302 12 H 1.091280 2.488664 4.271682 4.878340 4.158013 13 H 3.367646 4.955387 4.301428 2.474387 1.764015 14 H 2.170452 4.298077 4.881429 4.116437 2.938080 15 C 2.200000 3.343971 3.733805 3.657477 4.232355 16 C 2.919260 3.844355 3.270572 2.569203 3.831390 17 C 3.669351 3.372229 3.151711 3.972754 5.541980 18 H 2.337725 3.890359 4.664069 4.455624 4.519906 19 H 3.603905 4.741924 3.857547 2.372669 3.666730 20 H 4.678700 4.347816 4.120039 4.854029 6.573285 21 H 3.635614 2.715547 2.495986 3.997896 5.509817 22 O 3.777840 3.948520 2.943690 2.851132 4.780179 23 O 2.829357 3.073742 3.753618 4.420859 5.315172 11 12 13 14 15 11 H 0.000000 12 H 2.560466 0.000000 13 H 2.844523 4.244917 0.000000 14 H 1.762136 2.514451 2.325101 0.000000 15 C 3.784438 2.592158 3.435259 2.676307 0.000000 16 C 4.157477 3.656401 2.851832 3.140864 1.377510 17 C 5.587981 4.102871 5.010669 4.857786 2.298129 18 H 3.609002 2.373220 3.641036 2.246274 1.069371 19 H 4.352148 4.397984 2.338028 3.244626 2.256491 20 H 6.604735 4.995929 5.897803 5.730397 3.071509 21 H 5.602758 4.105487 5.327262 5.212643 2.924288 22 O 5.305509 4.484525 4.035553 4.486389 2.279903 23 O 4.804311 2.971735 4.739017 3.941763 1.410749 16 17 18 19 20 16 C 0.000000 17 C 2.295734 0.000000 18 H 2.257385 3.246731 0.000000 19 H 1.070536 3.254094 2.866945 0.000000 20 H 3.069054 1.098183 3.887601 3.902109 0.000000 21 H 2.939013 1.100026 3.877733 3.904374 1.867304 22 O 1.411203 1.449711 3.304133 2.071719 2.077307 23 O 2.280019 1.456084 2.059812 3.311597 2.087812 21 22 23 21 H 0.000000 22 O 2.097453 0.000000 23 O 2.057322 2.328406 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574345 0.732441 1.435226 2 6 0 0.517421 -0.698576 1.434847 3 6 0 0.981480 -1.366264 0.331524 4 6 0 2.104305 -0.794431 -0.499755 5 6 0 2.065499 0.746190 -0.591804 6 6 0 1.023547 1.366726 0.308561 7 1 0 0.087891 1.277837 2.236741 8 1 0 -0.094481 -1.208154 2.172729 9 1 0 0.795117 -2.432447 0.202071 10 1 0 3.058359 -1.102521 -0.013377 11 1 0 3.056923 1.153230 -0.287137 12 1 0 0.899002 2.444780 0.193755 13 1 0 2.131622 -1.243723 -1.507689 14 1 0 1.931339 1.068936 -1.640310 15 6 0 -0.638205 0.718341 -0.979141 16 6 0 -0.614656 -0.658641 -1.009110 17 6 0 -2.368314 -0.032837 0.333816 18 1 0 -0.276083 1.484810 -1.631020 19 1 0 -0.196054 -1.380606 -1.679622 20 1 0 -3.429198 -0.046291 0.050357 21 1 0 -2.152004 -0.017263 1.412252 22 8 0 -1.713621 -1.168478 -0.285344 23 8 0 -1.747000 1.158942 -0.226372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9510186 1.0939269 1.0023448 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8806594491 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002799 -0.001587 -0.001977 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.772138102968E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9998 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 0.000931345 0.000603120 0.000379146 2 6 0.001279235 0.003613920 -0.002602210 3 6 0.001489532 0.000252696 0.018499282 4 6 -0.000850860 -0.001242778 0.001435485 5 6 0.000545239 -0.000641236 0.001791702 6 6 -0.008461311 0.001317127 0.017496617 7 1 -0.000291763 -0.000790544 -0.000305765 8 1 -0.000821625 -0.000707753 0.002996104 9 1 -0.000420919 -0.000048555 0.000246391 10 1 0.000073274 0.000109807 -0.000878036 11 1 0.000696092 -0.000591537 -0.000982412 12 1 0.000512643 0.000065458 0.000067737 13 1 -0.000027887 -0.000040551 -0.000630478 14 1 0.000086490 0.000177260 -0.000131809 15 6 0.007964250 -0.000420729 -0.017381394 16 6 -0.003548437 -0.000386742 -0.017188175 17 6 -0.003666417 -0.003288447 -0.000328977 18 1 -0.000813642 0.000933518 0.000233829 19 1 0.000283294 -0.000112359 -0.000510927 20 1 -0.000276874 0.001304975 0.000571119 21 1 0.003363380 -0.000638639 -0.000616770 22 8 0.001581755 -0.000441636 -0.000384760 23 8 0.000373206 0.000973624 -0.001775698 ------------------------------------------------------------------- Cartesian Forces: Max 0.018499282 RMS 0.004648611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019343490 RMS 0.002540582 Search for a local minimum. Step number 25 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 25 DE= -1.31D-04 DEPred=-2.85D-04 R= 4.59D-01 Trust test= 4.59D-01 RLast= 1.47D-01 DXMaxT set to 2.90D+00 ITU= 0 1 1 1 1 1 1 0 0 1 1 1 1 0 0 0 0 1 1 0 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00641 0.00763 0.01305 0.01686 Eigenvalues --- 0.02176 0.02254 0.02301 0.02601 0.02904 Eigenvalues --- 0.03099 0.03915 0.04599 0.04865 0.05080 Eigenvalues --- 0.05466 0.06666 0.06886 0.07092 0.08503 Eigenvalues --- 0.08893 0.09933 0.10286 0.10364 0.12523 Eigenvalues --- 0.12926 0.14568 0.15176 0.15201 0.15712 Eigenvalues --- 0.17388 0.18953 0.20301 0.21005 0.21445 Eigenvalues --- 0.24702 0.26755 0.28245 0.28895 0.29683 Eigenvalues --- 0.30798 0.31741 0.31913 0.33658 0.33757 Eigenvalues --- 0.33828 0.35751 0.36817 0.37194 0.37231 Eigenvalues --- 0.37646 0.38003 0.40778 0.41938 0.43276 Eigenvalues --- 0.46586 0.47403 0.50219 0.62509 0.92016 Eigenvalues --- 1.676931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34211455D-04 EMin= 4.23452188D-03 Quartic linear search produced a step of -0.34812. Iteration 1 RMS(Cart)= 0.01192734 RMS(Int)= 0.00006139 Iteration 2 RMS(Cart)= 0.00011748 RMS(Int)= 0.00001221 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001221 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70637 -0.00070 0.00040 -0.00161 -0.00122 2.70515 R2 2.58656 -0.00025 0.00048 0.00047 0.00095 2.58752 R3 2.04974 0.00081 -0.00029 0.00221 0.00193 2.05167 R4 2.59001 -0.00218 -0.00120 -0.00034 -0.00155 2.58846 R5 2.05152 0.00125 -0.00230 0.00164 -0.00065 2.05086 R6 2.85264 -0.00124 -0.00030 -0.00141 -0.00170 2.85094 R7 2.05992 -0.00044 -0.00005 -0.00075 -0.00080 2.05912 R8 4.15984 0.01846 0.00000 0.00000 0.00000 4.15984 R9 2.91746 -0.00172 -0.00180 0.00050 -0.00129 2.91617 R10 2.10575 -0.00081 -0.00024 -0.00057 -0.00081 2.10494 R11 2.08602 0.00029 -0.00009 0.00029 0.00020 2.08622 R12 2.85429 -0.00121 0.00025 -0.00165 -0.00139 2.85290 R13 2.10552 -0.00133 -0.00055 -0.00144 -0.00199 2.10353 R14 2.08858 0.00018 0.00080 -0.00053 0.00026 2.08884 R15 2.06222 -0.00051 -0.00005 -0.00060 -0.00065 2.06157 R16 4.15740 0.01934 0.00000 0.00000 0.00000 4.15740 R17 4.71673 0.00185 0.00792 0.02466 0.03258 4.74931 R18 2.60312 0.00065 -0.00234 0.00381 0.00147 2.60459 R19 2.02082 0.00112 0.00044 0.00193 0.00236 2.02318 R20 2.66593 0.00068 0.00013 0.00040 0.00053 2.66646 R21 2.02302 0.00009 0.00033 -0.00016 0.00017 2.02319 R22 2.66679 0.00065 -0.00003 0.00188 0.00185 2.66864 R23 2.07527 -0.00111 0.00054 -0.00221 -0.00166 2.07360 R24 2.07875 0.00050 0.00191 -0.00093 0.00099 2.07973 R25 2.73956 0.00067 -0.00083 0.00353 0.00270 2.74226 R26 2.75160 0.00096 -0.00097 0.00367 0.00270 2.75430 A1 2.06674 -0.00015 -0.00121 0.00042 -0.00078 2.06596 A2 2.07692 0.00005 0.00028 0.00048 0.00076 2.07768 A3 2.12049 0.00010 0.00117 -0.00151 -0.00035 2.12014 A4 2.06409 -0.00004 -0.00017 0.00155 0.00139 2.06548 A5 2.08431 -0.00078 0.00216 -0.00476 -0.00259 2.08172 A6 2.10520 0.00099 -0.00040 0.00376 0.00338 2.10858 A7 2.10668 0.00021 0.00034 -0.00013 0.00022 2.10690 A8 2.11087 -0.00007 -0.00070 0.00075 0.00006 2.11093 A9 2.01782 -0.00022 -0.00066 0.00074 0.00008 2.01789 A10 1.97377 0.00012 -0.00068 0.00091 0.00025 1.97402 A11 1.86684 -0.00003 -0.00093 0.00092 -0.00001 1.86683 A12 1.94663 -0.00004 0.00081 -0.00079 0.00000 1.94663 A13 1.90017 0.00013 0.00101 -0.00070 0.00030 1.90047 A14 1.93087 -0.00024 0.00053 -0.00147 -0.00094 1.92993 A15 1.83882 0.00007 -0.00079 0.00125 0.00046 1.83928 A16 1.97335 0.00005 -0.00026 0.00089 0.00065 1.97400 A17 1.90275 0.00005 0.00130 -0.00125 0.00005 1.90279 A18 1.92946 -0.00015 0.00014 -0.00106 -0.00093 1.92853 A19 1.87627 0.00007 0.00053 -0.00003 0.00050 1.87676 A20 1.94099 -0.00007 -0.00084 0.00027 -0.00057 1.94042 A21 1.83458 0.00007 -0.00084 0.00118 0.00035 1.83493 A22 2.12549 -0.00032 0.00180 -0.00138 0.00043 2.12592 A23 2.10241 0.00018 -0.00027 0.00047 0.00019 2.10260 A24 2.00631 0.00012 -0.00154 0.00202 0.00048 2.00679 A25 1.60439 0.00226 -0.00293 -0.00032 -0.00321 1.60118 A26 2.34259 -0.00004 0.00258 -0.00253 0.00004 2.34263 A27 1.91478 -0.00054 -0.00130 -0.00078 -0.00205 1.91274 A28 1.94720 0.00056 0.00053 0.00392 0.00444 1.95163 A29 2.33845 -0.00007 0.00118 -0.00250 -0.00134 2.33711 A30 1.91417 0.00033 -0.00007 0.00091 0.00086 1.91503 A31 1.96285 -0.00039 -0.00079 -0.00126 -0.00207 1.96078 A32 1.89276 -0.00017 -0.00164 -0.00326 -0.00488 1.88787 A33 1.89962 -0.00083 -0.00599 -0.00123 -0.00723 1.89240 A34 1.91877 -0.00080 -0.00279 -0.00123 -0.00403 1.91475 A35 1.85634 0.00159 0.00867 0.00244 0.01111 1.86745 A36 1.85892 -0.00045 -0.00260 -0.00049 -0.00307 1.85585 A37 2.04209 0.00183 -0.00317 -0.00366 -0.00679 2.03530 A38 1.86264 0.00006 0.00112 -0.00065 0.00049 1.86313 A39 1.85984 0.00049 0.00138 0.00122 0.00265 1.86248 A40 3.81153 -0.00097 -0.00442 -0.00449 -0.00891 3.80262 A41 4.04622 -0.00005 -0.00171 -0.00134 -0.00304 4.04319 D1 0.05858 -0.00003 -0.00129 -0.00047 -0.00177 0.05681 D2 -2.82584 -0.00092 -0.00834 -0.00341 -0.01173 -2.83757 D3 2.99502 0.00001 0.00014 -0.00390 -0.00376 2.99126 D4 0.11060 -0.00088 -0.00691 -0.00683 -0.01372 0.09688 D5 -0.55891 -0.00007 0.00320 0.00036 0.00357 -0.55534 D6 2.93050 -0.00004 0.00354 -0.00384 -0.00030 2.93021 D7 2.79319 -0.00010 0.00185 0.00362 0.00548 2.79867 D8 -0.00058 -0.00007 0.00219 -0.00058 0.00162 0.00103 D9 0.53957 0.00017 0.00216 -0.00312 -0.00097 0.53860 D10 -2.94360 -0.00016 -0.00144 0.00171 0.00027 -2.94333 D11 -2.86239 0.00080 0.00965 -0.00146 0.00823 -2.85417 D12 -0.06238 0.00047 0.00606 0.00338 0.00947 -0.05291 D13 1.01353 -0.00008 -0.00370 -0.00057 -0.00426 1.00926 D14 -1.86471 -0.00083 -0.01096 -0.00320 -0.01415 -1.87886 D15 -0.61310 -0.00021 -0.00497 0.00698 0.00202 -0.61108 D16 1.47856 0.00000 -0.00474 0.00726 0.00253 1.48109 D17 -2.80260 0.00005 -0.00580 0.00887 0.00307 -2.79952 D18 2.85275 0.00008 -0.00154 0.00237 0.00084 2.85359 D19 -1.33878 0.00029 -0.00131 0.00266 0.00136 -1.33742 D20 0.66326 0.00033 -0.00237 0.00426 0.00190 0.66516 D21 0.12859 -0.00017 0.00604 -0.00638 -0.00034 0.12825 D22 2.21438 -0.00002 0.00743 -0.00670 0.00073 2.21511 D23 -2.06042 0.00000 0.00724 -0.00659 0.00066 -2.05976 D24 -1.94386 -0.00030 0.00694 -0.00763 -0.00068 -1.94454 D25 0.14193 -0.00015 0.00834 -0.00795 0.00039 0.14232 D26 2.15031 -0.00012 0.00815 -0.00783 0.00031 2.15063 D27 2.32654 -0.00032 0.00701 -0.00791 -0.00089 2.32565 D28 -1.87086 -0.00017 0.00841 -0.00823 0.00018 -1.87068 D29 0.13753 -0.00015 0.00822 -0.00811 0.00011 0.13764 D30 0.43400 0.00013 -0.00557 0.00339 -0.00218 0.43182 D31 -3.03761 0.00012 -0.00570 0.00713 0.00143 -3.03618 D32 -1.66696 0.00000 -0.00739 0.00442 -0.00298 -1.66994 D33 1.14462 -0.00001 -0.00752 0.00816 0.00064 1.14526 D34 2.61678 -0.00009 -0.00625 0.00288 -0.00337 2.61341 D35 -0.85483 -0.00010 -0.00638 0.00662 0.00024 -0.85458 D36 0.88473 -0.00041 0.00101 -0.00579 -0.00475 0.87998 D37 0.04388 -0.00043 -0.01168 -0.00657 -0.01825 0.02563 D38 -2.66782 0.00002 -0.01238 0.00215 -0.01024 -2.67805 D39 2.71959 -0.00038 -0.00666 -0.00371 -0.01038 2.70921 D40 0.00789 0.00007 -0.00736 0.00501 -0.00236 0.00553 D41 0.09104 0.00035 0.01052 -0.00476 0.00575 0.09679 D42 2.87915 0.00029 0.01503 -0.00414 0.01090 2.89005 D43 -0.10401 -0.00046 0.00113 -0.00310 -0.00198 -0.10599 D44 -2.91511 -0.00016 0.00010 0.00408 0.00417 -2.91094 D45 0.40224 0.00136 0.00641 0.00612 0.01254 0.41478 D46 -1.60367 0.00142 0.00621 0.00599 0.01219 -1.59148 D47 2.19815 -0.00069 -0.00407 -0.00334 -0.00740 2.19075 D48 -1.84807 -0.00064 -0.00236 -0.00200 -0.00437 -1.85244 D49 0.15620 0.00060 0.00503 -0.00001 0.00502 0.16122 D50 -2.18886 0.00024 -0.00319 0.00744 0.00427 -2.18460 D51 1.89469 -0.00097 -0.00965 0.00227 -0.00736 1.88732 D52 -0.15148 -0.00061 -0.00936 0.00274 -0.00662 -0.15810 Item Value Threshold Converged? Maximum Force 0.002142 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.042496 0.001800 NO RMS Displacement 0.011981 0.001200 NO Predicted change in Energy=-1.202291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531260 1.275816 2.416579 2 6 0 0.885486 1.402818 2.577526 3 6 0 1.465851 2.611817 2.298736 4 6 0 0.706170 3.898121 2.509311 5 6 0 -0.800590 3.768703 2.202220 6 6 0 -1.229164 2.347464 1.927337 7 1 0 -0.984716 0.292574 2.496239 8 1 0 1.489710 0.507745 2.685095 9 1 0 2.548674 2.710447 2.227492 10 1 0 0.833206 4.179043 3.579681 11 1 0 -1.382088 4.130493 3.079745 12 1 0 -2.265301 2.232720 1.605787 13 1 0 1.149456 4.729400 1.933770 14 1 0 -1.085193 4.439474 1.371013 15 6 0 -0.272700 2.323577 -0.053724 16 6 0 1.081753 2.496157 0.134303 17 6 0 0.740153 0.282494 -0.379722 18 1 0 -1.080704 2.978399 -0.307827 19 1 0 1.733668 3.344798 0.101773 20 1 0 0.935702 -0.178136 -1.356273 21 1 0 0.679493 -0.396234 0.484484 22 8 0 1.758958 1.288055 -0.141627 23 8 0 -0.529512 0.994560 -0.452180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431504 0.000000 3 C 2.405668 1.369753 0.000000 4 C 2.901089 2.502668 1.508654 0.000000 5 C 2.516540 2.929355 2.546459 1.543172 0.000000 6 C 1.369254 2.405587 2.733299 2.547303 1.509688 7 H 1.085695 2.176444 3.379819 3.982366 3.493397 8 H 2.178613 1.085271 2.139383 3.484176 4.014036 9 H 3.402927 2.144437 1.089637 2.210161 3.512565 10 H 3.412228 2.952028 2.120673 1.113888 2.176020 11 H 3.051701 3.582503 3.320709 2.177203 1.113140 12 H 2.140081 3.400069 3.813841 3.524139 2.204621 13 H 3.871066 3.398566 2.171972 1.103981 2.190362 14 H 3.377689 3.815826 3.272434 2.190380 1.105368 15 C 2.695748 3.018720 2.939339 3.163309 2.730631 16 C 3.049562 2.683887 2.201290 2.783384 3.072274 17 C 3.228386 3.165685 3.623053 4.628220 4.603690 18 H 3.259304 3.830616 3.662444 3.460502 2.646390 19 H 3.843034 3.258841 2.331445 2.675473 3.318740 20 H 4.301205 4.239895 4.628605 5.622392 5.590628 21 H 2.827484 2.767643 3.599756 4.747855 4.742148 22 O 3.433608 2.858306 2.791707 3.866301 4.265973 23 O 2.882513 3.368681 3.763580 4.327587 3.849051 6 7 8 9 10 6 C 0.000000 7 H 2.146154 0.000000 8 H 3.369130 2.490933 0.000000 9 H 3.807087 4.289893 2.486504 0.000000 10 H 3.215321 4.425305 3.835323 2.632113 0.000000 11 H 2.128525 3.902308 4.639749 4.265414 2.271523 12 H 1.090935 2.489371 4.270895 4.877406 4.157544 13 H 3.366229 4.955451 4.301468 2.473915 1.764067 14 H 2.169501 4.298024 4.880105 4.114375 2.937054 15 C 2.200000 3.336803 3.728870 3.648804 4.226986 16 C 2.928723 3.834686 3.259870 2.564998 3.842461 17 C 3.669446 3.353569 3.163175 3.995405 5.555953 18 H 2.327247 3.884026 4.654969 4.435315 4.496366 19 H 3.620184 4.736998 3.844728 2.363327 3.688176 20 H 4.674120 4.330291 4.136425 4.877393 6.584766 21 H 3.640423 2.700224 2.513229 4.022857 5.526032 22 O 3.785741 3.934090 2.944781 2.873947 4.802391 23 O 2.825237 3.064827 3.762544 4.427204 5.315433 11 12 13 14 15 11 H 0.000000 12 H 2.560109 0.000000 13 H 2.842651 4.242823 0.000000 14 H 1.761641 2.513471 2.322586 0.000000 15 C 3.783426 2.594743 3.429380 2.677133 0.000000 16 C 4.173391 3.665710 2.868804 3.162528 1.378289 17 C 5.592755 4.096142 5.029388 4.865947 2.301774 18 H 3.590793 2.370913 3.614467 2.225593 1.070621 19 H 4.381046 4.414807 2.369523 3.279522 2.256675 20 H 6.604142 4.983216 5.912189 5.731006 3.068458 21 H 5.610415 4.103722 5.347281 5.223421 2.931504 22 O 5.321922 4.487817 4.064679 4.506520 2.282032 23 O 4.799526 2.963314 4.739274 3.937036 1.411030 16 17 18 19 20 16 C 0.000000 17 C 2.298089 0.000000 18 H 2.259260 3.254012 0.000000 19 H 1.070627 3.255243 2.867526 0.000000 20 H 3.065125 1.097302 3.889582 3.895344 0.000000 21 H 2.941151 1.100547 3.887699 3.905518 1.871255 22 O 1.412181 1.451139 3.308862 2.071249 2.074327 23 O 2.279239 1.457511 2.064042 3.309451 2.083136 21 22 23 21 H 0.000000 22 O 2.096208 0.000000 23 O 2.067206 2.328021 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568250 0.725922 1.434067 2 6 0 0.517105 -0.704652 1.427287 3 6 0 0.989140 -1.367026 0.325168 4 6 0 2.112941 -0.788846 -0.498735 5 6 0 2.070230 0.751324 -0.584939 6 6 0 1.023342 1.366030 0.312457 7 1 0 0.072020 1.267274 2.233709 8 1 0 -0.089994 -1.217473 2.166380 9 1 0 0.807047 -2.432979 0.191395 10 1 0 3.065566 -1.096389 -0.010196 11 1 0 3.058554 1.159557 -0.275677 12 1 0 0.895484 2.443617 0.200217 13 1 0 2.145041 -1.233256 -1.508807 14 1 0 1.938742 1.076810 -1.633084 15 6 0 -0.631340 0.709094 -0.980007 16 6 0 -0.621813 -0.668975 -1.002701 17 6 0 -2.374188 -0.020013 0.334925 18 1 0 -0.251975 1.469267 -1.631505 19 1 0 -0.213118 -1.397708 -1.672148 20 1 0 -3.431053 -0.023728 0.039805 21 1 0 -2.161817 -0.009622 1.414737 22 8 0 -1.728762 -1.165190 -0.279728 23 8 0 -1.740801 1.162375 -0.235266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9560054 1.0911981 0.9988916 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.7695187867 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 0.000570 0.000452 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.787921139425E-02 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9998 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 -0.000074402 0.000777219 0.000188160 2 6 0.001011086 0.002442464 -0.001259212 3 6 0.002197375 0.000178087 0.017849480 4 6 -0.000647289 -0.000918328 0.000811657 5 6 0.000456022 -0.000398736 0.001532273 6 6 -0.008033377 0.000283046 0.017547969 7 1 -0.000088911 -0.000262819 -0.000208780 8 1 -0.000427144 -0.000760331 0.002602079 9 1 -0.000099592 0.000008523 0.000407757 10 1 0.000129332 0.000190102 -0.000652214 11 1 0.000382486 -0.000386637 -0.000567928 12 1 0.000352727 0.000023301 0.000031232 13 1 0.000040566 -0.000041396 -0.000639052 14 1 -0.000003241 0.000236668 -0.000144357 15 6 0.008871892 -0.000758101 -0.017671988 16 6 -0.004248291 -0.000304099 -0.017466751 17 6 -0.003478176 -0.000855335 -0.000468709 18 1 -0.000176475 0.000256222 -0.000209734 19 1 0.000245137 -0.000163977 -0.000239511 20 1 -0.000161593 0.000374247 0.000436628 21 1 0.002517195 -0.000155046 -0.001249399 22 8 0.000765010 0.000068646 0.000355322 23 8 0.000469663 0.000166282 -0.000984922 ------------------------------------------------------------------- Cartesian Forces: Max 0.017849480 RMS 0.004596412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019087708 RMS 0.002520089 Search for a local minimum. Step number 26 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -1.58D-04 DEPred=-1.20D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 4.8702D+00 1.8089D-01 Trust test= 1.31D+00 RLast= 6.03D-02 DXMaxT set to 2.90D+00 ITU= 1 0 1 1 1 1 1 1 0 0 1 1 1 1 0 0 0 0 1 1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00395 0.00625 0.00768 0.01308 0.01673 Eigenvalues --- 0.02071 0.02220 0.02290 0.02623 0.02860 Eigenvalues --- 0.03011 0.03805 0.04555 0.04792 0.04991 Eigenvalues --- 0.05385 0.06384 0.06669 0.06900 0.08134 Eigenvalues --- 0.09308 0.09938 0.10314 0.10379 0.12517 Eigenvalues --- 0.13064 0.14393 0.15088 0.15206 0.15639 Eigenvalues --- 0.15905 0.19428 0.20260 0.21004 0.21758 Eigenvalues --- 0.24797 0.26822 0.28285 0.29057 0.29811 Eigenvalues --- 0.30265 0.31704 0.31853 0.33611 0.33705 Eigenvalues --- 0.33792 0.35440 0.36767 0.37198 0.37235 Eigenvalues --- 0.37440 0.38403 0.40450 0.41736 0.44424 Eigenvalues --- 0.46182 0.47239 0.50476 0.63620 0.89739 Eigenvalues --- 1.636601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-8.34843404D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45994 -0.45994 Iteration 1 RMS(Cart)= 0.01178658 RMS(Int)= 0.00007894 Iteration 2 RMS(Cart)= 0.00013070 RMS(Int)= 0.00001618 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001618 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70515 -0.00031 -0.00056 -0.00151 -0.00205 2.70310 R2 2.58752 -0.00086 0.00044 -0.00164 -0.00120 2.58631 R3 2.05167 0.00026 0.00089 0.00179 0.00267 2.05434 R4 2.58846 -0.00155 -0.00072 -0.00248 -0.00318 2.58528 R5 2.05086 0.00047 -0.00030 0.00124 0.00095 2.05181 R6 2.85094 -0.00086 -0.00078 -0.00064 -0.00142 2.84952 R7 2.05912 -0.00012 -0.00037 -0.00078 -0.00115 2.05797 R8 4.15984 0.01867 0.00000 0.00000 0.00000 4.15984 R9 2.91617 -0.00114 -0.00059 0.00183 0.00122 2.91739 R10 2.10494 -0.00056 -0.00037 -0.00103 -0.00140 2.10354 R11 2.08622 0.00032 0.00009 0.00137 0.00146 2.08769 R12 2.85290 -0.00061 -0.00064 -0.00066 -0.00132 2.85158 R13 2.10353 -0.00077 -0.00091 -0.00144 -0.00236 2.10117 R14 2.08884 0.00025 0.00012 -0.00002 0.00010 2.08894 R15 2.06157 -0.00035 -0.00030 -0.00132 -0.00162 2.05994 R16 4.15740 0.01909 0.00000 0.00000 0.00000 4.15740 R17 4.74931 0.00185 0.01499 0.04902 0.06399 4.81331 R18 2.60459 -0.00036 0.00068 -0.00219 -0.00151 2.60308 R19 2.02318 0.00034 0.00109 0.00083 0.00191 2.02509 R20 2.66646 -0.00020 0.00024 -0.00056 -0.00031 2.66615 R21 2.02319 0.00003 0.00008 -0.00082 -0.00074 2.02245 R22 2.66864 0.00047 0.00085 -0.00079 0.00005 2.66869 R23 2.07360 -0.00057 -0.00077 -0.00242 -0.00318 2.07042 R24 2.07973 0.00038 0.00045 -0.00352 -0.00307 2.07666 R25 2.74226 0.00072 0.00124 0.00300 0.00424 2.74650 R26 2.75430 -0.00029 0.00124 -0.00047 0.00077 2.75507 A1 2.06596 -0.00011 -0.00036 0.00020 -0.00018 2.06578 A2 2.07768 0.00007 0.00035 0.00033 0.00068 2.07836 A3 2.12014 0.00006 -0.00016 -0.00098 -0.00113 2.11901 A4 2.06548 0.00005 0.00064 0.00150 0.00212 2.06760 A5 2.08172 0.00022 -0.00119 -0.00905 -0.01025 2.07147 A6 2.10858 -0.00019 0.00155 0.00649 0.00805 2.11663 A7 2.10690 0.00009 0.00010 -0.00119 -0.00112 2.10579 A8 2.11093 0.00003 0.00003 0.00127 0.00131 2.11224 A9 2.01789 -0.00017 0.00004 -0.00037 -0.00033 2.01757 A10 1.97402 0.00010 0.00012 0.00043 0.00049 1.97452 A11 1.86683 -0.00003 -0.00001 0.00196 0.00197 1.86879 A12 1.94663 -0.00007 0.00000 -0.00180 -0.00178 1.94485 A13 1.90047 0.00003 0.00014 -0.00022 -0.00008 1.90039 A14 1.92993 -0.00007 -0.00043 -0.00195 -0.00237 1.92756 A15 1.83928 0.00005 0.00021 0.00188 0.00208 1.84136 A16 1.97400 -0.00004 0.00030 0.00035 0.00059 1.97459 A17 1.90279 0.00009 0.00002 -0.00069 -0.00066 1.90214 A18 1.92853 -0.00010 -0.00043 -0.00177 -0.00218 1.92635 A19 1.87676 0.00010 0.00023 0.00029 0.00054 1.87730 A20 1.94042 -0.00006 -0.00026 0.00014 -0.00011 1.94032 A21 1.83493 0.00002 0.00016 0.00184 0.00199 1.83692 A22 2.12592 -0.00007 0.00020 -0.00395 -0.00380 2.12212 A23 2.10260 0.00002 0.00009 0.00117 0.00127 2.10387 A24 2.00679 0.00006 0.00022 0.00249 0.00273 2.00951 A25 1.60118 0.00195 -0.00148 0.00349 0.00198 1.60316 A26 2.34263 -0.00014 0.00002 -0.00176 -0.00176 2.34087 A27 1.91274 0.00022 -0.00094 0.00194 0.00099 1.91372 A28 1.95163 -0.00003 0.00204 0.00120 0.00324 1.95487 A29 2.33711 0.00021 -0.00062 0.00338 0.00277 2.33989 A30 1.91503 -0.00021 0.00040 -0.00046 -0.00008 1.91495 A31 1.96078 -0.00021 -0.00095 -0.00182 -0.00278 1.95800 A32 1.88787 0.00031 -0.00225 -0.00271 -0.00497 1.88291 A33 1.89240 -0.00071 -0.00332 0.00075 -0.00261 1.88978 A34 1.91475 -0.00092 -0.00185 -0.00095 -0.00281 1.91194 A35 1.86745 0.00197 0.00511 -0.00088 0.00423 1.87168 A36 1.85585 -0.00035 -0.00141 -0.00060 -0.00203 1.85382 A37 2.03530 0.00243 -0.00312 -0.00563 -0.00884 2.02646 A38 1.86313 -0.00002 0.00023 0.00119 0.00140 1.86454 A39 1.86248 0.00031 0.00122 0.00043 0.00164 1.86412 A40 3.80262 -0.00062 -0.00410 -0.00366 -0.00778 3.79485 A41 4.04319 0.00081 -0.00140 -0.00258 -0.00397 4.03922 D1 0.05681 -0.00022 -0.00081 -0.00745 -0.00827 0.04854 D2 -2.83757 -0.00052 -0.00539 -0.00371 -0.00910 -2.84667 D3 2.99126 -0.00009 -0.00173 -0.00999 -0.01173 2.97953 D4 0.09688 -0.00040 -0.00631 -0.00625 -0.01256 0.08432 D5 -0.55534 0.00012 0.00164 -0.00518 -0.00353 -0.55887 D6 2.93021 0.00007 -0.00014 -0.00463 -0.00477 2.92544 D7 2.79867 -0.00001 0.00252 -0.00274 -0.00022 2.79846 D8 0.00103 -0.00006 0.00074 -0.00219 -0.00145 -0.00042 D9 0.53860 0.00013 -0.00045 0.00563 0.00518 0.54378 D10 -2.94333 -0.00010 0.00012 0.00455 0.00466 -2.93867 D11 -2.85417 0.00050 0.00378 -0.00047 0.00332 -2.85085 D12 -0.05291 0.00027 0.00435 -0.00156 0.00280 -0.05011 D13 1.00926 0.00137 -0.00196 0.00794 0.00600 1.01526 D14 -1.87886 0.00102 -0.00651 0.01258 0.00611 -1.87275 D15 -0.61108 0.00007 0.00093 0.00959 0.01052 -0.60056 D16 1.48109 0.00014 0.00116 0.01088 0.01204 1.49313 D17 -2.79952 0.00014 0.00141 0.01331 0.01473 -2.78479 D18 2.85359 0.00026 0.00039 0.01030 0.01069 2.86428 D19 -1.33742 0.00033 0.00062 0.01159 0.01221 -1.32521 D20 0.66516 0.00033 0.00087 0.01403 0.01490 0.68006 D21 0.12825 -0.00025 -0.00016 -0.01980 -0.01996 0.10829 D22 2.21511 -0.00008 0.00034 -0.01968 -0.01936 2.19575 D23 -2.05976 -0.00006 0.00030 -0.01885 -0.01855 -2.07831 D24 -1.94454 -0.00029 -0.00031 -0.02237 -0.02269 -1.96723 D25 0.14232 -0.00012 0.00018 -0.02226 -0.02208 0.12023 D26 2.15063 -0.00010 0.00014 -0.02143 -0.02128 2.12935 D27 2.32565 -0.00033 -0.00041 -0.02342 -0.02384 2.30182 D28 -1.87068 -0.00016 0.00008 -0.02331 -0.02323 -1.89391 D29 0.13764 -0.00014 0.00005 -0.02247 -0.02242 0.11521 D30 0.43182 0.00013 -0.00100 0.01908 0.01807 0.44989 D31 -3.03618 0.00017 0.00066 0.01841 0.01906 -3.01711 D32 -1.66994 -0.00003 -0.00137 0.01954 0.01817 -1.65177 D33 1.14526 0.00001 0.00029 0.01886 0.01916 1.16442 D34 2.61341 -0.00008 -0.00155 0.01710 0.01553 2.62894 D35 -0.85458 -0.00004 0.00011 0.01642 0.01653 -0.83806 D36 0.87998 -0.00177 -0.00218 -0.02003 -0.02219 0.85779 D37 0.02563 -0.00031 -0.00839 -0.00460 -0.01299 0.01264 D38 -2.67805 0.00038 -0.00471 -0.00716 -0.01186 -2.68992 D39 2.70921 -0.00016 -0.00477 -0.00010 -0.00487 2.70434 D40 0.00553 0.00053 -0.00109 -0.00267 -0.00374 0.00179 D41 0.09679 -0.00022 0.00264 -0.00587 -0.00325 0.09354 D42 2.89005 -0.00016 0.00501 -0.00336 0.00166 2.89172 D43 -0.10599 -0.00057 -0.00091 0.01022 0.00932 -0.09667 D44 -2.91094 -0.00015 0.00192 0.00691 0.00883 -2.90211 D45 0.41478 -0.00117 0.00577 0.01025 0.01600 0.43079 D46 -1.59148 -0.00136 0.00561 0.01190 0.01754 -1.57394 D47 2.19075 -0.00048 -0.00340 -0.01431 -0.01770 2.17305 D48 -1.85244 -0.00129 -0.00201 -0.01173 -0.01373 -1.86617 D49 0.16122 0.00038 0.00231 -0.01355 -0.01124 0.14998 D50 -2.18460 0.00008 0.00196 0.01521 0.01715 -2.16744 D51 1.88732 -0.00037 -0.00339 0.01031 0.00690 1.89422 D52 -0.15810 -0.00009 -0.00305 0.01212 0.00909 -0.14902 Item Value Threshold Converged? Maximum Force 0.002689 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.038867 0.001800 NO RMS Displacement 0.011814 0.001200 NO Predicted change in Energy=-1.103598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531107 1.279245 2.417688 2 6 0 0.883393 1.410788 2.584959 3 6 0 1.464206 2.616509 2.301213 4 6 0 0.704162 3.902838 2.504813 5 6 0 -0.805418 3.768363 2.210776 6 6 0 -1.229863 2.348521 1.926262 7 1 0 -0.982444 0.293005 2.491383 8 1 0 1.480198 0.511384 2.702410 9 1 0 2.546459 2.715502 2.231081 10 1 0 0.838953 4.197023 3.569884 11 1 0 -1.379064 4.118938 3.096404 12 1 0 -2.261963 2.231180 1.595708 13 1 0 1.140518 4.727505 1.913202 14 1 0 -1.098934 4.445353 1.387679 15 6 0 -0.265704 2.321282 -0.051023 16 6 0 1.088756 2.488468 0.135960 17 6 0 0.737637 0.275511 -0.388184 18 1 0 -1.072130 2.982751 -0.297057 19 1 0 1.746321 3.332176 0.101747 20 1 0 0.932099 -0.166305 -1.371731 21 1 0 0.679212 -0.411439 0.467571 22 8 0 1.760773 1.277149 -0.138698 23 8 0 -0.529007 0.994560 -0.452309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430417 0.000000 3 C 2.404811 1.368071 0.000000 4 C 2.901158 2.499772 1.507900 0.000000 5 C 2.512722 2.924082 2.546791 1.543817 0.000000 6 C 1.368617 2.403971 2.733206 2.547759 1.508992 7 H 1.087109 2.177049 3.379487 3.984434 3.491160 8 H 2.171640 1.085771 2.143074 3.484715 4.009197 9 H 3.401333 2.143197 1.089031 2.208790 3.513404 10 H 3.423164 2.955530 2.120966 1.113145 2.175978 11 H 3.040320 3.565720 3.312673 2.176352 1.111894 12 H 2.139555 3.397782 3.811896 3.524033 2.205168 13 H 3.865143 3.393815 2.170629 1.104756 2.189787 14 H 3.377512 3.817287 3.278552 2.189398 1.105421 15 C 2.692733 3.016259 2.934751 3.158204 2.738809 16 C 3.048354 2.683498 2.201290 2.785645 3.087214 17 C 3.238844 3.185855 3.638822 4.639833 4.619051 18 H 3.250304 3.821145 3.649403 3.442709 2.641505 19 H 3.842497 3.256181 2.330111 2.680760 3.339107 20 H 4.311644 4.259693 4.638718 5.624719 5.597762 21 H 2.850656 2.800988 3.625869 4.771159 4.765883 22 O 3.433340 2.864605 2.799108 3.872831 4.279196 23 O 2.884083 3.375369 3.766364 4.327049 3.855180 6 7 8 9 10 6 C 0.000000 7 H 2.146095 0.000000 8 H 3.364804 2.481295 0.000000 9 H 3.806336 4.288286 2.493431 0.000000 10 H 3.224664 4.440947 3.840266 2.627333 0.000000 11 H 2.127409 3.893729 4.620071 4.257716 2.269334 12 H 1.090076 2.489162 4.264534 4.874340 4.168644 13 H 3.358339 4.950359 4.302779 2.475051 1.765488 14 H 2.168852 4.298108 4.884317 4.122208 2.929009 15 C 2.200000 3.330383 3.728980 3.643030 4.224884 16 C 2.932706 3.828570 3.263243 2.562416 3.843618 17 C 3.677647 3.354234 3.187287 4.010728 5.572686 18 H 2.317385 3.875329 4.649606 4.422340 4.481063 19 H 3.626858 4.732132 3.845924 2.356813 3.687716 20 H 4.677091 4.335906 4.166329 4.887864 6.592941 21 H 3.659198 2.711671 2.547093 4.046521 5.557678 22 O 3.788905 3.925698 2.955844 2.881322 4.809262 23 O 2.825245 3.059920 3.771288 4.429527 5.320256 11 12 13 14 15 11 H 0.000000 12 H 2.568118 0.000000 13 H 2.849317 4.231940 0.000000 14 H 1.762033 2.509677 2.317526 0.000000 15 C 3.791759 2.589380 3.409626 2.697372 0.000000 16 C 4.184829 3.663929 2.859118 3.190954 1.377489 17 C 5.603098 4.093662 5.027817 4.890221 2.303378 18 H 3.591755 2.358626 3.581232 2.231201 1.071633 19 H 4.399431 4.417063 2.365441 3.314854 2.256876 20 H 6.608253 4.975505 5.897762 5.745156 3.060569 21 H 5.627751 4.111768 5.358302 5.253269 2.937613 22 O 5.329186 4.483385 4.062016 4.532689 2.281339 23 O 4.803925 2.954105 4.724176 3.952005 1.410868 16 17 18 19 20 16 C 0.000000 17 C 2.301128 0.000000 18 H 2.258594 3.257715 0.000000 19 H 1.070236 3.255868 2.867892 0.000000 20 H 3.057039 1.095619 3.884380 3.882455 0.000000 21 H 2.947397 1.098922 3.895174 3.909884 1.872718 22 O 1.412210 1.453385 3.310513 2.069096 2.071383 23 O 2.279249 1.457920 2.066879 3.308858 2.080330 21 22 23 21 H 0.000000 22 O 2.094913 0.000000 23 O 2.069494 2.328369 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571226 0.729561 1.429050 2 6 0 0.526788 -0.700165 1.427579 3 6 0 0.992756 -1.365881 0.326983 4 6 0 2.112318 -0.790045 -0.502932 5 6 0 2.077970 0.751380 -0.581676 6 6 0 1.024336 1.367062 0.305931 7 1 0 0.068453 1.273018 2.225090 8 1 0 -0.075219 -1.203664 2.177896 9 1 0 0.810889 -2.431724 0.197018 10 1 0 3.067740 -1.105262 -0.026593 11 1 0 3.063892 1.152072 -0.259632 12 1 0 0.888442 2.441987 0.186203 13 1 0 2.129448 -1.227902 -1.517068 14 1 0 1.958813 1.080563 -1.630197 15 6 0 -0.631210 0.699789 -0.980115 16 6 0 -0.627215 -0.677613 -0.995009 17 6 0 -2.384834 -0.012042 0.332764 18 1 0 -0.240896 1.454093 -1.633627 19 1 0 -0.224390 -1.413636 -1.659394 20 1 0 -3.434401 -0.015766 0.018478 21 1 0 -2.184848 0.001518 1.413250 22 8 0 -1.735108 -1.165204 -0.267570 23 8 0 -1.739984 1.163006 -0.240790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9597991 1.0881177 0.9954263 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6497685832 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001946 -0.000361 0.000370 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.804025990726E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9998 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 -0.001423505 -0.000188872 0.000162550 2 6 0.001028826 -0.000240782 -0.000717537 3 6 0.002935372 0.000949423 0.017982166 4 6 -0.000933456 -0.000235003 -0.000001121 5 6 0.001040953 -0.000095012 0.000743750 6 6 -0.008204053 0.000320900 0.017655365 7 1 0.000248550 0.000286745 -0.000129240 8 1 0.000322646 -0.000191865 0.002376616 9 1 0.000302504 -0.000000746 0.000472172 10 1 0.000223064 0.000244738 -0.000459904 11 1 -0.000013978 -0.000197012 -0.000181393 12 1 -0.000105941 0.000079876 0.000088880 13 1 -0.000004370 -0.000123541 -0.000295597 14 1 -0.000118815 0.000235404 -0.000126228 15 6 0.008181894 -0.000083232 -0.017841511 16 6 -0.003824476 -0.000871198 -0.017487656 17 6 -0.002827296 0.001814602 -0.000141590 18 1 0.000165256 -0.000237172 -0.000547688 19 1 0.000253120 0.000137260 -0.000168335 20 1 -0.000121442 -0.000565956 -0.000128325 21 1 0.002183079 -0.000471044 -0.000914840 22 8 0.000349145 -0.000464946 0.000390213 23 8 0.000342925 -0.000102569 -0.000730746 ------------------------------------------------------------------- Cartesian Forces: Max 0.017982166 RMS 0.004585364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019128504 RMS 0.002546057 Search for a local minimum. Step number 27 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -1.61D-04 DEPred=-1.10D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.8702D+00 3.6703D-01 Trust test= 1.46D+00 RLast= 1.22D-01 DXMaxT set to 2.90D+00 ITU= 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 0 0 0 0 1 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00313 0.00560 0.00754 0.01209 0.01570 Eigenvalues --- 0.01903 0.02210 0.02292 0.02574 0.02727 Eigenvalues --- 0.02983 0.03562 0.04677 0.04844 0.05075 Eigenvalues --- 0.05423 0.06303 0.06672 0.06908 0.08021 Eigenvalues --- 0.09037 0.09932 0.10299 0.10358 0.12518 Eigenvalues --- 0.13093 0.14409 0.15008 0.15202 0.15496 Eigenvalues --- 0.15740 0.19757 0.20232 0.21092 0.22308 Eigenvalues --- 0.24847 0.26933 0.28109 0.29011 0.29762 Eigenvalues --- 0.30888 0.31748 0.32307 0.33688 0.33800 Eigenvalues --- 0.34415 0.35442 0.37026 0.37202 0.37250 Eigenvalues --- 0.37942 0.38740 0.40376 0.41938 0.45784 Eigenvalues --- 0.46368 0.47455 0.53038 0.72407 0.88477 Eigenvalues --- 1.549701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-9.32651057D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80290 -0.75814 -0.04476 Iteration 1 RMS(Cart)= 0.02223744 RMS(Int)= 0.00024509 Iteration 2 RMS(Cart)= 0.00037844 RMS(Int)= 0.00005783 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005783 Iteration 1 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70310 0.00091 -0.00170 -0.00070 -0.00235 2.70075 R2 2.58631 -0.00019 -0.00092 0.00241 0.00149 2.58780 R3 2.05434 -0.00037 0.00223 0.00120 0.00343 2.05777 R4 2.58528 -0.00011 -0.00262 0.00124 -0.00133 2.58394 R5 2.05181 -0.00027 0.00073 -0.00062 0.00012 2.05193 R6 2.84952 -0.00017 -0.00122 -0.00109 -0.00233 2.84719 R7 2.05797 0.00027 -0.00096 -0.00051 -0.00147 2.05651 R8 4.15984 0.01880 0.00000 0.00000 0.00000 4.15984 R9 2.91739 -0.00088 0.00092 0.00171 0.00258 2.91998 R10 2.10354 -0.00035 -0.00116 -0.00078 -0.00194 2.10160 R11 2.08769 0.00006 0.00118 -0.00050 0.00068 2.08837 R12 2.85158 -0.00004 -0.00112 -0.00202 -0.00317 2.84841 R13 2.10117 -0.00020 -0.00198 -0.00058 -0.00256 2.09861 R14 2.08894 0.00027 0.00009 -0.00131 -0.00122 2.08772 R15 2.05994 0.00006 -0.00133 -0.00033 -0.00166 2.05829 R16 4.15740 0.01913 0.00000 0.00000 0.00000 4.15740 R17 4.81331 0.00163 0.05284 0.09880 0.15162 4.96493 R18 2.60308 0.00001 -0.00115 0.00758 0.00645 2.60953 R19 2.02509 -0.00015 0.00164 0.00105 0.00269 2.02779 R20 2.66615 -0.00038 -0.00022 -0.00007 -0.00029 2.66587 R21 2.02245 0.00027 -0.00059 0.00080 0.00022 2.02267 R22 2.66869 0.00061 0.00013 0.00175 0.00189 2.67058 R23 2.07042 0.00032 -0.00263 -0.00142 -0.00405 2.06637 R24 2.07666 0.00121 -0.00242 -0.00339 -0.00583 2.07083 R25 2.74650 0.00016 0.00353 0.00366 0.00718 2.75368 R26 2.75507 -0.00032 0.00074 0.00222 0.00293 2.75800 A1 2.06578 -0.00027 -0.00018 0.00144 0.00117 2.06695 A2 2.07836 0.00009 0.00058 0.00076 0.00138 2.07975 A3 2.11901 0.00022 -0.00093 -0.00183 -0.00271 2.11630 A4 2.06760 -0.00018 0.00176 0.00166 0.00335 2.07096 A5 2.07147 0.00103 -0.00835 -0.00046 -0.00881 2.06266 A6 2.11663 -0.00080 0.00662 0.00064 0.00729 2.12393 A7 2.10579 0.00022 -0.00089 0.00040 -0.00064 2.10515 A8 2.11224 -0.00010 0.00106 -0.00006 0.00106 2.11330 A9 2.01757 -0.00013 -0.00026 0.00111 0.00092 2.01849 A10 1.97452 0.00013 0.00041 0.00277 0.00294 1.97745 A11 1.86879 -0.00007 0.00158 0.00034 0.00197 1.87076 A12 1.94485 -0.00008 -0.00143 -0.00029 -0.00161 1.94324 A13 1.90039 -0.00001 -0.00005 -0.00324 -0.00322 1.89717 A14 1.92756 0.00005 -0.00194 -0.00132 -0.00320 1.92436 A15 1.84136 -0.00003 0.00169 0.00161 0.00327 1.84463 A16 1.97459 0.00014 0.00050 0.00125 0.00149 1.97608 A17 1.90214 0.00007 -0.00053 -0.00314 -0.00363 1.89851 A18 1.92635 -0.00003 -0.00179 -0.00081 -0.00250 1.92385 A19 1.87730 -0.00005 0.00046 -0.00083 -0.00027 1.87703 A20 1.94032 -0.00012 -0.00011 0.00148 0.00143 1.94175 A21 1.83692 -0.00001 0.00161 0.00197 0.00355 1.84047 A22 2.12212 0.00022 -0.00303 -0.00269 -0.00586 2.11626 A23 2.10387 -0.00004 0.00103 0.00064 0.00174 2.10562 A24 2.00951 -0.00013 0.00221 0.00317 0.00545 2.01496 A25 1.60316 0.00033 0.00144 -0.01735 -0.01596 1.58719 A26 2.34087 0.00015 -0.00141 -0.00896 -0.01040 2.33047 A27 1.91372 0.00005 0.00070 0.00070 0.00142 1.91514 A28 1.95487 -0.00017 0.00280 0.00184 0.00457 1.95944 A29 2.33989 0.00005 0.00217 -0.00626 -0.00424 2.33565 A30 1.91495 -0.00026 -0.00003 -0.00118 -0.00128 1.91367 A31 1.95800 -0.00008 -0.00232 -0.00271 -0.00518 1.95282 A32 1.88291 0.00060 -0.00421 0.00549 0.00128 1.88419 A33 1.88978 -0.00081 -0.00242 0.00361 0.00117 1.89096 A34 1.91194 -0.00082 -0.00243 0.00039 -0.00208 1.90986 A35 1.87168 0.00239 0.00390 0.00903 0.01295 1.88463 A36 1.85382 -0.00018 -0.00177 0.00137 -0.00043 1.85338 A37 2.02646 0.00310 -0.00740 -0.00875 -0.01629 2.01017 A38 1.86454 -0.00002 0.00115 -0.00087 0.00032 1.86485 A39 1.86412 0.00038 0.00143 -0.00044 0.00098 1.86510 A40 3.79485 -0.00022 -0.00664 0.00588 -0.00079 3.79405 A41 4.03922 0.00155 -0.00332 0.01898 0.01565 4.05487 D1 0.04854 -0.00018 -0.00672 -0.00991 -0.01663 0.03190 D2 -2.84667 -0.00026 -0.00783 -0.01809 -0.02591 -2.87257 D3 2.97953 0.00002 -0.00958 -0.00820 -0.01779 2.96174 D4 0.08432 -0.00006 -0.01070 -0.01638 -0.02706 0.05726 D5 -0.55887 0.00036 -0.00267 0.00352 0.00088 -0.55799 D6 2.92544 0.00024 -0.00384 -0.00099 -0.00484 2.92060 D7 2.79846 0.00017 0.00007 0.00144 0.00153 2.79999 D8 -0.00042 0.00005 -0.00110 -0.00308 -0.00418 -0.00460 D9 0.54378 -0.00019 0.00411 -0.00179 0.00228 0.54606 D10 -2.93867 -0.00021 0.00376 0.00346 0.00717 -2.93150 D11 -2.85085 0.00016 0.00303 0.00645 0.00951 -2.84134 D12 -0.05011 0.00014 0.00267 0.01171 0.01440 -0.03571 D13 1.01526 0.00181 0.00463 0.00356 0.00823 1.02349 D14 -1.87275 0.00163 0.00427 -0.00500 -0.00067 -1.87342 D15 -0.60056 0.00028 0.00854 0.01951 0.02804 -0.57252 D16 1.49313 0.00030 0.00978 0.01738 0.02713 1.52025 D17 -2.78479 0.00018 0.01197 0.01935 0.03132 -2.75346 D18 2.86428 0.00030 0.00862 0.01474 0.02336 2.88765 D19 -1.32521 0.00032 0.00986 0.01261 0.02244 -1.30277 D20 0.68006 0.00020 0.01205 0.01458 0.02664 0.70670 D21 0.10829 -0.00019 -0.01604 -0.02367 -0.03977 0.06852 D22 2.19575 -0.00012 -0.01551 -0.02608 -0.04165 2.15410 D23 -2.07831 -0.00011 -0.01487 -0.02595 -0.04083 -2.11915 D24 -1.96723 -0.00018 -0.01825 -0.02365 -0.04189 -2.00912 D25 0.12023 -0.00011 -0.01771 -0.02605 -0.04377 0.07646 D26 2.12935 -0.00010 -0.01707 -0.02592 -0.04295 2.08640 D27 2.30182 -0.00016 -0.01918 -0.02299 -0.04220 2.25961 D28 -1.89391 -0.00009 -0.01865 -0.02539 -0.04408 -1.93799 D29 0.11521 -0.00008 -0.01800 -0.02526 -0.04327 0.07194 D30 0.44989 -0.00003 0.01441 0.01420 0.02856 0.47845 D31 -3.01711 0.00009 0.01537 0.01810 0.03345 -2.98367 D32 -1.65177 -0.00017 0.01445 0.01792 0.03236 -1.61941 D33 1.16442 -0.00005 0.01541 0.02182 0.03725 1.20166 D34 2.62894 -0.00006 0.01232 0.01526 0.02751 2.65646 D35 -0.83806 0.00006 0.01328 0.01915 0.03240 -0.80565 D36 0.85779 -0.00143 -0.01803 -0.01304 -0.03104 0.82675 D37 0.01264 -0.00017 -0.01125 -0.00611 -0.01736 -0.00473 D38 -2.68992 0.00072 -0.00998 0.02435 0.01432 -2.67559 D39 2.70434 -0.00012 -0.00438 -0.02358 -0.02792 2.67642 D40 0.00179 0.00078 -0.00311 0.00688 0.00377 0.00555 D41 0.09354 -0.00050 -0.00235 -0.00411 -0.00647 0.08707 D42 2.89172 -0.00038 0.00182 -0.02042 -0.01865 2.87307 D43 -0.09667 -0.00071 0.00739 -0.00671 0.00070 -0.09597 D44 -2.90211 -0.00007 0.00727 0.01769 0.02494 -2.87718 D45 0.43079 -0.00161 0.01341 0.01325 0.02665 0.45743 D46 -1.57394 -0.00226 0.01463 0.00660 0.02126 -1.55268 D47 2.17305 -0.00038 -0.01454 0.01169 -0.00284 2.17021 D48 -1.86617 -0.00193 -0.01122 -0.00729 -0.01850 -1.88466 D49 0.14998 0.00036 -0.00880 0.00420 -0.00460 0.14538 D50 -2.16744 -0.00015 0.01396 -0.00898 0.00497 -2.16247 D51 1.89422 0.00018 0.00521 0.00533 0.01052 1.90474 D52 -0.14902 0.00006 0.00700 -0.00019 0.00680 -0.14222 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.086209 0.001800 NO RMS Displacement 0.022222 0.001200 NO Predicted change in Energy=-1.723792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526559 1.279036 2.420670 2 6 0 0.883792 1.420460 2.603560 3 6 0 1.465365 2.623346 2.312831 4 6 0 0.700632 3.908920 2.493207 5 6 0 -0.813585 3.762460 2.222481 6 6 0 -1.229763 2.344556 1.925257 7 1 0 -0.973163 0.287977 2.484762 8 1 0 1.474892 0.521144 2.748030 9 1 0 2.547121 2.723645 2.249246 10 1 0 0.844730 4.231825 3.547612 11 1 0 -1.371510 4.093160 3.123952 12 1 0 -2.255049 2.220486 1.579212 13 1 0 1.123794 4.719097 1.872053 14 1 0 -1.125431 4.448989 1.415041 15 6 0 -0.257174 2.326973 -0.048004 16 6 0 1.101497 2.478706 0.146646 17 6 0 0.725094 0.271782 -0.402960 18 1 0 -1.047751 3.006568 -0.302152 19 1 0 1.768281 3.314621 0.098710 20 1 0 0.915795 -0.159902 -1.389356 21 1 0 0.669831 -0.431484 0.435625 22 8 0 1.761066 1.261672 -0.137888 23 8 0 -0.534854 1.006267 -0.458795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429175 0.000000 3 C 2.405527 1.367365 0.000000 4 C 2.903024 2.497631 1.506669 0.000000 5 C 2.507800 2.917410 2.549384 1.545185 0.000000 6 C 1.369403 2.404406 2.737089 2.548770 1.507315 7 H 1.088926 2.178282 3.380817 3.989096 3.488021 8 H 2.165033 1.085835 2.146798 3.484456 4.002431 9 H 3.400558 2.142544 1.088256 2.207695 3.517698 10 H 3.445199 2.965895 2.120631 1.112116 2.174001 11 H 3.021232 3.535608 3.296382 2.173835 1.110537 12 H 2.140575 3.397302 3.813394 3.524521 2.206649 13 H 3.854694 3.387287 2.168670 1.105117 2.188924 14 H 3.379133 3.823813 3.294119 2.188292 1.104776 15 C 2.695384 3.025618 2.937435 3.142881 2.743232 16 C 3.043183 2.683973 2.201290 2.777148 3.102363 17 C 3.248705 3.222393 3.667885 4.649425 4.630909 18 H 3.266462 3.832723 3.647020 3.418350 2.645748 19 H 3.847259 3.262583 2.339221 2.688249 3.372981 20 H 4.320558 4.294409 4.664192 5.628134 5.605448 21 H 2.880561 2.859269 3.672706 4.803509 4.794012 22 O 3.432163 2.882769 2.819152 3.880090 4.295825 23 O 2.892368 3.400314 3.781235 4.320432 3.855326 6 7 8 9 10 6 C 0.000000 7 H 2.146720 0.000000 8 H 3.364067 2.473186 0.000000 9 H 3.809664 4.287231 2.499895 0.000000 10 H 3.239960 4.470830 3.847803 2.618873 0.000000 11 H 2.124753 3.879003 4.582861 4.242211 2.260628 12 H 1.089198 2.489548 4.262201 4.874727 4.186731 13 H 3.343726 4.940391 4.302721 2.479912 1.767146 14 H 2.167912 4.299013 4.895559 4.142505 2.911452 15 C 2.200000 3.329422 3.752183 3.646749 4.215579 16 C 2.935341 3.817105 3.276991 2.563348 3.834830 17 C 3.679464 3.350117 3.248556 4.045444 5.594933 18 H 2.330824 3.893995 4.673828 4.417328 4.461325 19 H 3.642193 4.729623 3.861151 2.362340 3.686345 20 H 4.675723 4.333307 4.230174 4.920924 6.608023 21 H 3.678840 2.723237 2.627326 4.094909 5.609056 22 O 3.791340 3.911825 2.993125 2.907517 4.821243 23 O 2.820926 3.061468 3.815514 4.447634 5.325296 11 12 13 14 15 11 H 0.000000 12 H 2.583364 0.000000 13 H 2.861047 4.212528 0.000000 14 H 1.762824 2.503840 2.311023 0.000000 15 C 3.797693 2.578891 3.363919 2.719802 0.000000 16 C 4.193635 3.658596 2.827875 3.232653 1.380905 17 C 5.606942 4.075256 5.011313 4.917177 2.305354 18 H 3.608836 2.369605 3.517887 2.243962 1.073058 19 H 4.429053 4.424501 2.352162 3.375365 2.258194 20 H 6.609860 4.953069 5.872365 5.768285 3.059350 21 H 5.645050 4.110434 5.366367 5.291620 2.949970 22 O 5.335724 4.471793 4.049662 4.571918 2.283908 23 O 4.802602 2.930337 4.687118 3.963884 1.410716 16 17 18 19 20 16 C 0.000000 17 C 2.305268 0.000000 18 H 2.258168 3.260706 0.000000 19 H 1.070352 3.255577 2.861053 0.000000 20 H 3.058764 1.093478 3.881244 3.874710 0.000000 21 H 2.956189 1.095838 3.913388 3.918342 1.861400 22 O 1.413210 1.457183 3.310755 2.066550 2.074012 23 O 2.283042 1.459471 2.070944 3.308133 2.080931 21 22 23 21 H 0.000000 22 O 2.094394 0.000000 23 O 2.078071 2.332265 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573653 0.717238 1.432983 2 6 0 0.550983 -0.711739 1.425828 3 6 0 1.008296 -1.369276 0.317588 4 6 0 2.107503 -0.778041 -0.526353 5 6 0 2.080060 0.766244 -0.571362 6 6 0 1.017817 1.367792 0.312821 7 1 0 0.060752 1.252043 2.230903 8 1 0 -0.026808 -1.219292 2.192369 9 1 0 0.834157 -2.435295 0.184995 10 1 0 3.073820 -1.104717 -0.083277 11 1 0 3.062135 1.151474 -0.224347 12 1 0 0.862249 2.439341 0.194786 13 1 0 2.093910 -1.191022 -1.551314 14 1 0 1.978452 1.116256 -1.614289 15 6 0 -0.631981 0.694806 -0.977627 16 6 0 -0.630105 -0.686082 -0.984169 17 6 0 -2.396156 -0.004396 0.331365 18 1 0 -0.242155 1.437514 -1.646860 19 1 0 -0.244335 -1.423520 -1.657236 20 1 0 -3.441455 -0.005452 0.010362 21 1 0 -2.217179 0.004167 1.412455 22 8 0 -1.743838 -1.166153 -0.258708 23 8 0 -1.740408 1.166058 -0.243166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9574699 1.0840068 0.9913339 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3281096051 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002342 -0.001397 -0.000903 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.822859568478E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 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 -0.002766173 -0.000543703 -0.000096731 2 6 0.000430778 -0.002480193 -0.000090015 3 6 0.002654390 0.001049342 0.016254500 4 6 -0.001554346 0.000561851 -0.000402942 5 6 0.001966274 0.000380957 0.000467075 6 6 -0.007049226 -0.000717592 0.016146919 7 1 0.000747301 0.001055296 0.000017217 8 1 0.001095589 0.000142125 0.001826852 9 1 0.000684487 0.000050796 0.000623744 10 1 0.000509607 0.000442409 -0.000125050 11 1 -0.000649099 0.000126823 0.000252101 12 1 -0.000496611 0.000165955 0.000298338 13 1 0.000111135 -0.000021812 -0.000004755 14 1 -0.000368310 0.000370080 -0.000291154 15 6 0.010648405 0.000560740 -0.016679512 16 6 -0.005722367 -0.002365058 -0.018905471 17 6 -0.001649534 0.004591820 0.000138191 18 1 0.000348507 -0.001115205 0.000116963 19 1 0.000144680 0.000194523 0.000583896 20 1 0.000000742 -0.000374408 -0.001369607 21 1 0.001143610 -0.000308083 0.000635549 22 8 -0.002045082 -0.001128599 0.000735258 23 8 0.001815243 -0.000638066 -0.000131367 ------------------------------------------------------------------- Cartesian Forces: Max 0.018905471 RMS 0.004568819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017837989 RMS 0.002443060 Search for a local minimum. Step number 28 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -1.88D-04 DEPred=-1.72D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 4.8702D+00 7.2637D-01 Trust test= 1.09D+00 RLast= 2.42D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 0 0 0 0 ITU= 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00211 0.00633 0.00768 0.01245 0.01579 Eigenvalues --- 0.01860 0.02202 0.02289 0.02506 0.02932 Eigenvalues --- 0.02975 0.03547 0.04702 0.04838 0.05057 Eigenvalues --- 0.05530 0.06317 0.06682 0.06914 0.07995 Eigenvalues --- 0.09033 0.09942 0.10305 0.10373 0.12525 Eigenvalues --- 0.13025 0.14446 0.15070 0.15206 0.15536 Eigenvalues --- 0.15751 0.19892 0.20257 0.21129 0.22555 Eigenvalues --- 0.24845 0.26963 0.27976 0.28996 0.29864 Eigenvalues --- 0.31360 0.31796 0.32676 0.33687 0.33801 Eigenvalues --- 0.34886 0.35530 0.37079 0.37202 0.37249 Eigenvalues --- 0.38488 0.39186 0.40462 0.42005 0.46180 Eigenvalues --- 0.47085 0.47942 0.53301 0.80519 0.95454 Eigenvalues --- 1.525221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-1.08971133D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93055 0.91402 -1.25759 0.41302 Iteration 1 RMS(Cart)= 0.01608318 RMS(Int)= 0.00017209 Iteration 2 RMS(Cart)= 0.00035060 RMS(Int)= 0.00006985 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006985 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70075 0.00140 -0.00107 0.00047 -0.00055 2.70020 R2 2.58780 -0.00021 -0.00151 -0.00123 -0.00274 2.58506 R3 2.05777 -0.00127 0.00122 -0.00090 0.00032 2.05810 R4 2.58394 0.00101 -0.00195 0.00188 -0.00001 2.58393 R5 2.05193 -0.00023 0.00106 0.00363 0.00470 2.05663 R6 2.84719 0.00083 -0.00034 0.00123 0.00088 2.84807 R7 2.05651 0.00065 -0.00053 0.00055 0.00002 2.05652 R8 4.15984 0.01766 0.00000 0.00000 0.00000 4.15984 R9 2.91998 -0.00086 0.00138 0.00044 0.00177 2.92174 R10 2.10160 0.00008 -0.00072 -0.00014 -0.00086 2.10074 R11 2.08837 0.00003 0.00111 0.00052 0.00162 2.08999 R12 2.84841 0.00093 -0.00032 0.00058 0.00022 2.84864 R13 2.09861 0.00057 -0.00099 0.00024 -0.00075 2.09786 R14 2.08772 0.00055 0.00006 0.00060 0.00067 2.08839 R15 2.05829 0.00035 -0.00099 -0.00008 -0.00107 2.05722 R16 4.15740 0.01784 0.00000 0.00000 0.00000 4.15740 R17 4.96493 0.00114 0.03006 0.03582 0.06584 5.03077 R18 2.60953 -0.00305 -0.00233 0.00147 -0.00084 2.60870 R19 2.02779 -0.00099 0.00045 -0.00019 0.00026 2.02805 R20 2.66587 -0.00113 -0.00046 -0.00024 -0.00068 2.66519 R21 2.02267 0.00022 -0.00071 0.00066 -0.00004 2.02263 R22 2.67058 -0.00068 -0.00085 0.00015 -0.00069 2.66989 R23 2.06637 0.00138 -0.00172 0.00122 -0.00049 2.06588 R24 2.07083 0.00222 -0.00260 0.00472 0.00210 2.07293 R25 2.75368 -0.00227 0.00197 -0.00014 0.00182 2.75549 R26 2.75800 -0.00244 -0.00066 0.00132 0.00064 2.75864 A1 2.06695 -0.00030 0.00009 0.00005 0.00002 2.06697 A2 2.07975 -0.00006 0.00017 -0.00032 -0.00009 2.07965 A3 2.11630 0.00041 -0.00063 0.00027 -0.00030 2.11600 A4 2.07096 -0.00070 0.00098 -0.00064 0.00028 2.07123 A5 2.06266 0.00199 -0.00697 -0.00089 -0.00781 2.05486 A6 2.12393 -0.00126 0.00490 0.00316 0.00811 2.13203 A7 2.10515 0.00071 -0.00099 0.00250 0.00137 2.10652 A8 2.11330 -0.00034 0.00101 -0.00161 -0.00054 2.11277 A9 2.01849 -0.00038 -0.00037 -0.00145 -0.00174 2.01675 A10 1.97745 -0.00018 0.00011 -0.00044 -0.00064 1.97681 A11 1.87076 -0.00005 0.00153 0.00114 0.00275 1.87351 A12 1.94324 -0.00001 -0.00139 -0.00085 -0.00214 1.94110 A13 1.89717 0.00022 0.00004 0.00144 0.00156 1.89873 A14 1.92436 0.00026 -0.00139 -0.00036 -0.00167 1.92270 A15 1.84463 -0.00025 0.00134 -0.00085 0.00046 1.84509 A16 1.97608 0.00006 0.00012 0.00025 0.00004 1.97612 A17 1.89851 0.00025 -0.00032 0.00086 0.00061 1.89912 A18 1.92385 0.00012 -0.00128 -0.00014 -0.00131 1.92254 A19 1.87703 -0.00013 0.00027 -0.00101 -0.00062 1.87641 A20 1.94175 -0.00016 0.00005 -0.00004 0.00011 1.94185 A21 1.84047 -0.00016 0.00129 0.00007 0.00132 1.84178 A22 2.11626 0.00072 -0.00298 -0.00001 -0.00319 2.11307 A23 2.10562 -0.00019 0.00088 -0.00055 0.00043 2.10604 A24 2.01496 -0.00051 0.00173 -0.00046 0.00137 2.01633 A25 1.58719 -0.00019 0.00410 -0.01360 -0.00966 1.57753 A26 2.33047 0.00062 -0.00078 0.00121 0.00045 2.33092 A27 1.91514 0.00015 0.00158 -0.00113 0.00043 1.91557 A28 1.95944 -0.00058 0.00058 0.00156 0.00216 1.96160 A29 2.33565 0.00014 0.00319 0.00068 0.00389 2.33953 A30 1.91367 -0.00014 -0.00034 0.00134 0.00098 1.91465 A31 1.95282 0.00005 -0.00113 0.00135 0.00026 1.95307 A32 1.88419 0.00030 -0.00227 -0.00070 -0.00293 1.88126 A33 1.89096 -0.00074 0.00070 -0.00270 -0.00195 1.88901 A34 1.90986 -0.00060 -0.00056 -0.00531 -0.00590 1.90396 A35 1.88463 0.00140 -0.00191 0.00100 -0.00092 1.88371 A36 1.85338 0.00008 -0.00042 0.00064 0.00017 1.85355 A37 2.01017 0.00310 -0.00353 0.00846 0.00470 2.01487 A38 1.86485 -0.00008 0.00096 -0.00071 0.00016 1.86501 A39 1.86510 0.00000 0.00022 0.00067 0.00080 1.86591 A40 3.79405 -0.00030 -0.00283 -0.00600 -0.00883 3.78522 A41 4.05487 0.00072 -0.00319 -0.00426 -0.00749 4.04738 D1 0.03190 -0.00011 -0.00510 -0.00346 -0.00856 0.02334 D2 -2.87257 -0.00010 -0.00104 -0.01127 -0.01232 -2.88489 D3 2.96174 0.00014 -0.00711 -0.00342 -0.01052 2.95121 D4 0.05726 0.00016 -0.00306 -0.01123 -0.01428 0.04298 D5 -0.55799 0.00033 -0.00451 -0.00069 -0.00516 -0.56316 D6 2.92060 0.00037 -0.00357 0.00299 -0.00055 2.92005 D7 2.79999 0.00013 -0.00255 -0.00066 -0.00318 2.79680 D8 -0.00460 0.00017 -0.00161 0.00303 0.00143 -0.00317 D9 0.54606 -0.00022 0.00462 -0.00189 0.00268 0.54874 D10 -2.93150 -0.00032 0.00333 -0.00412 -0.00082 -2.93232 D11 -2.84134 0.00023 -0.00126 0.00560 0.00430 -2.83704 D12 -0.03571 0.00013 -0.00254 0.00337 0.00080 -0.03492 D13 1.02349 0.00198 0.00626 0.01358 0.01984 1.04334 D14 -1.87342 0.00189 0.01105 0.00609 0.01717 -1.85625 D15 -0.57252 0.00024 0.00610 0.01158 0.01767 -0.55484 D16 1.52025 0.00037 0.00724 0.01388 0.02109 1.54134 D17 -2.75346 0.00004 0.00900 0.01308 0.02210 -2.73137 D18 2.88765 0.00034 0.00706 0.01377 0.02082 2.90846 D19 -1.30277 0.00047 0.00819 0.01607 0.02423 -1.27854 D20 0.70670 0.00014 0.00995 0.01528 0.02524 0.73194 D21 0.06852 -0.00015 -0.01396 -0.01456 -0.02854 0.03998 D22 2.15410 -0.00010 -0.01376 -0.01508 -0.02889 2.12521 D23 -2.11915 -0.00008 -0.01310 -0.01459 -0.02768 -2.14683 D24 -2.00912 -0.00012 -0.01597 -0.01670 -0.03266 -2.04178 D25 0.07646 -0.00008 -0.01577 -0.01722 -0.03300 0.04346 D26 2.08640 -0.00006 -0.01511 -0.01673 -0.03180 2.05460 D27 2.25961 -0.00009 -0.01683 -0.01631 -0.03318 2.22643 D28 -1.93799 -0.00005 -0.01664 -0.01683 -0.03352 -1.97152 D29 0.07194 -0.00003 -0.01598 -0.01634 -0.03232 0.03963 D30 0.47845 -0.00001 0.01418 0.01036 0.02451 0.50295 D31 -2.98367 0.00000 0.01319 0.00682 0.02001 -2.96366 D32 -1.61941 -0.00028 0.01432 0.00982 0.02415 -1.59526 D33 1.20166 -0.00027 0.01333 0.00629 0.01965 1.22131 D34 2.65646 0.00007 0.01260 0.01033 0.02288 2.67933 D35 -0.80565 0.00008 0.01161 0.00680 0.01837 -0.78728 D36 0.82675 -0.00077 -0.01463 -0.01534 -0.03005 0.79671 D37 -0.00473 0.00013 -0.00223 0.00811 0.00588 0.00115 D38 -2.67559 0.00003 -0.00678 -0.00154 -0.00831 -2.68391 D39 2.67642 0.00046 0.00211 0.01293 0.01502 2.69144 D40 0.00555 0.00036 -0.00245 0.00328 0.00083 0.00638 D41 0.08707 -0.00033 -0.00467 -0.00563 -0.01033 0.07673 D42 2.87307 0.00022 -0.00180 -0.00184 -0.00365 2.86942 D43 -0.09597 -0.00023 0.00864 0.00044 0.00909 -0.08688 D44 -2.87718 -0.00035 0.00400 -0.00674 -0.00276 -2.87994 D45 0.45743 -0.00145 0.00648 0.01023 0.01668 0.47411 D46 -1.55268 -0.00199 0.00830 0.01171 0.02005 -1.53263 D47 2.17021 -0.00063 -0.01170 -0.00699 -0.01868 2.15153 D48 -1.88466 -0.00135 -0.00851 -0.00272 -0.01120 -1.89586 D49 0.14538 0.00003 -0.01125 -0.00385 -0.01511 0.13027 D50 -2.16247 0.00014 0.01238 0.00741 0.01980 -2.14267 D51 1.90474 0.00020 0.00814 0.00028 0.00834 1.91308 D52 -0.14222 0.00017 0.00994 0.00562 0.01556 -0.12666 Item Value Threshold Converged? Maximum Force 0.002981 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.080193 0.001800 NO RMS Displacement 0.016110 0.001200 NO Predicted change in Energy=-1.106978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531987 1.278380 2.428687 2 6 0 0.877185 1.419740 2.618337 3 6 0 1.463010 2.617590 2.315636 4 6 0 0.702358 3.908623 2.477191 5 6 0 -0.815836 3.758402 2.226177 6 6 0 -1.231155 2.340910 1.925208 7 1 0 -0.979268 0.287464 2.493167 8 1 0 1.459562 0.514937 2.781465 9 1 0 2.545434 2.714539 2.258370 10 1 0 0.859907 4.257722 3.520792 11 1 0 -1.362839 4.080510 3.136918 12 1 0 -2.253990 2.216279 1.573925 13 1 0 1.119101 4.702445 1.829617 14 1 0 -1.139770 4.449209 1.426702 15 6 0 -0.253579 2.329641 -0.045635 16 6 0 1.104893 2.480413 0.148007 17 6 0 0.728441 0.275846 -0.413525 18 1 0 -1.045313 3.010607 -0.293013 19 1 0 1.773654 3.315280 0.111157 20 1 0 0.917359 -0.136272 -1.408306 21 1 0 0.678479 -0.435038 0.420406 22 8 0 1.764481 1.263815 -0.136527 23 8 0 -0.533076 1.009265 -0.455017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428886 0.000000 3 C 2.405468 1.367357 0.000000 4 C 2.905880 2.499005 1.507135 0.000000 5 C 2.504414 2.913666 2.550018 1.546120 0.000000 6 C 1.367953 2.402931 2.736331 2.549682 1.507433 7 H 1.089097 2.178104 3.380197 3.992607 3.485026 8 H 2.161843 1.088321 2.153639 3.490422 4.000730 9 H 3.400305 2.142226 1.088264 2.206954 3.519775 10 H 3.465045 2.978063 2.122773 1.111664 2.175652 11 H 3.007297 3.516579 3.286344 2.174816 1.110142 12 H 2.139057 3.395516 3.811466 3.524189 2.207230 13 H 3.848272 3.384783 2.168204 1.105975 2.189168 14 H 3.380463 3.829593 3.304465 2.188423 1.105128 15 C 2.702763 3.033693 2.933461 3.125963 2.742010 16 C 3.053810 2.698038 2.201290 2.761687 3.105036 17 C 3.266790 3.243887 3.670378 4.642627 4.634761 18 H 3.266766 3.834425 3.640219 3.396294 2.637836 19 H 3.851738 3.268437 2.333023 2.664178 3.372703 20 H 4.338705 4.317018 4.663608 5.612886 5.601957 21 H 2.904173 2.882809 3.677761 4.806072 4.804032 22 O 3.443007 2.898428 2.817214 3.867122 4.296902 23 O 2.896234 3.406293 3.774597 4.304697 3.850521 6 7 8 9 10 6 C 0.000000 7 H 2.145382 0.000000 8 H 3.362634 2.466324 0.000000 9 H 3.809621 4.285948 2.508185 0.000000 10 H 3.254627 4.494611 3.861946 2.610771 0.000000 11 H 2.124097 3.866360 4.561316 4.232295 2.262601 12 H 1.088634 2.488021 4.259481 4.873519 4.201682 13 H 3.333120 4.933104 4.307801 2.483953 1.767777 14 H 2.168360 4.299213 4.906160 4.157099 2.901825 15 C 2.200000 3.338057 3.771007 3.645690 4.204372 16 C 2.938541 3.827862 3.305145 2.565853 3.820278 17 C 3.684314 3.371240 3.286284 4.048173 5.599238 18 H 2.324551 3.896494 4.685635 4.414824 4.441877 19 H 3.642671 4.734999 3.882154 2.359461 3.653593 20 H 4.675987 4.358697 4.274604 4.921612 6.603521 21 H 3.690124 2.750722 2.662169 4.096763 5.627371 22 O 3.792719 3.923864 3.027948 2.906891 4.812246 23 O 2.815326 3.067877 3.832725 4.443833 5.319768 11 12 13 14 15 11 H 0.000000 12 H 2.590840 0.000000 13 H 2.873302 4.198112 0.000000 14 H 1.763672 2.499828 2.308455 0.000000 15 C 3.797978 2.576328 3.321298 2.728677 0.000000 16 C 4.193280 3.658565 2.786655 3.248034 1.380462 17 C 5.608436 4.075552 4.977859 4.928854 2.306031 18 H 3.606930 2.361634 3.471680 2.244085 1.073197 19 H 4.424748 4.423732 2.303426 3.391827 2.259589 20 H 6.606029 4.948298 5.825636 5.770241 3.051016 21 H 5.651246 4.118186 5.345443 5.307968 2.954552 22 O 5.331917 4.470004 4.013280 4.585312 2.284034 23 O 4.798234 2.921477 4.646378 3.967639 1.410357 16 17 18 19 20 16 C 0.000000 17 C 2.305894 0.000000 18 H 2.258094 3.261846 0.000000 19 H 1.070328 3.256672 2.864044 0.000000 20 H 3.050298 1.093216 3.872829 3.867198 0.000000 21 H 2.959034 1.096947 3.918276 3.919174 1.868291 22 O 1.412843 1.458145 3.312206 2.066383 2.072506 23 O 2.282730 1.459812 2.072197 3.310477 2.079610 21 22 23 21 H 0.000000 22 O 2.091811 0.000000 23 O 2.078519 2.333452 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586481 0.732765 1.429841 2 6 0 0.564813 -0.695921 1.439967 3 6 0 1.003542 -1.366589 0.332092 4 6 0 2.090379 -0.788157 -0.537194 5 6 0 2.080283 0.757333 -0.580145 6 6 0 1.020112 1.369497 0.299428 7 1 0 0.078343 1.276764 2.224821 8 1 0 0.000067 -1.188313 2.229305 9 1 0 0.828273 -2.434382 0.216252 10 1 0 3.063586 -1.128442 -0.121418 11 1 0 3.064062 1.131677 -0.227356 12 1 0 0.862580 2.438791 0.169361 13 1 0 2.043092 -1.198345 -1.563201 14 1 0 1.987042 1.108634 -1.623794 15 6 0 -0.631029 0.683964 -0.982671 16 6 0 -0.634548 -0.696482 -0.976837 17 6 0 -2.401510 0.003552 0.328898 18 1 0 -0.235159 1.419564 -1.656415 19 1 0 -0.245981 -1.444391 -1.636571 20 1 0 -3.441237 0.003418 -0.008872 21 1 0 -2.228180 0.017517 1.411975 22 8 0 -1.746953 -1.166847 -0.243735 23 8 0 -1.734001 1.166565 -0.248060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520874 1.0837287 0.9923547 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2737887060 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004711 -0.001575 0.001207 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.833741169282E-02 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9998 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 -0.002541462 -0.001585096 -0.000287689 2 6 0.001130580 -0.003517936 -0.000201641 3 6 0.002680514 0.000834232 0.017307531 4 6 -0.001958124 0.000638044 -0.000639832 5 6 0.002446785 0.000671724 0.000129474 6 6 -0.007855063 0.000589585 0.016349441 7 1 0.000810221 0.001013562 0.000077980 8 1 0.001146334 0.001675700 0.001347283 9 1 0.000707824 -0.000035698 0.000478039 10 1 0.000434073 0.000322218 -0.000123541 11 1 -0.000688039 0.000193600 0.000371035 12 1 -0.000798307 0.000227687 0.000171855 13 1 0.000019932 -0.000078805 0.000396433 14 1 -0.000359630 0.000270994 -0.000074593 15 6 0.010736883 0.000561284 -0.016472845 16 6 -0.005616336 -0.002939669 -0.018401638 17 6 -0.001431791 0.005350466 0.001226791 18 1 0.000449213 -0.001213240 -0.000177689 19 1 0.000122644 0.000199639 0.000058917 20 1 -0.000035381 -0.000991902 -0.001185370 21 1 0.001000460 -0.000324590 -0.000197890 22 8 -0.002294755 -0.001108050 0.000369570 23 8 0.001893425 -0.000753749 -0.000521619 ------------------------------------------------------------------- Cartesian Forces: Max 0.018401638 RMS 0.004655272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018296494 RMS 0.002516886 Search for a local minimum. Step number 29 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -1.09D-04 DEPred=-1.11D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 4.8702D+00 4.6746D-01 Trust test= 9.83D-01 RLast= 1.56D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 0 0 0 ITU= 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00158 0.00674 0.00749 0.01150 0.01723 Eigenvalues --- 0.02155 0.02206 0.02296 0.02541 0.02906 Eigenvalues --- 0.03117 0.03528 0.04726 0.04937 0.05250 Eigenvalues --- 0.05824 0.06317 0.06689 0.06935 0.08043 Eigenvalues --- 0.09273 0.09946 0.10285 0.10359 0.12526 Eigenvalues --- 0.13104 0.14632 0.15146 0.15206 0.15456 Eigenvalues --- 0.15839 0.19832 0.20233 0.21137 0.22318 Eigenvalues --- 0.24837 0.27685 0.28371 0.29249 0.30383 Eigenvalues --- 0.31319 0.31779 0.32597 0.33692 0.33808 Eigenvalues --- 0.34706 0.35541 0.37081 0.37201 0.37253 Eigenvalues --- 0.38438 0.39121 0.40350 0.42321 0.46302 Eigenvalues --- 0.46791 0.50561 0.53185 0.82984 0.90283 Eigenvalues --- 1.553821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.06956061D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04575 0.22266 -0.00232 -0.50717 0.24107 Iteration 1 RMS(Cart)= 0.01425671 RMS(Int)= 0.00013199 Iteration 2 RMS(Cart)= 0.00015576 RMS(Int)= 0.00007191 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007191 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70020 0.00202 -0.00091 0.00085 0.00001 2.70021 R2 2.58506 0.00142 -0.00028 0.00054 0.00027 2.58532 R3 2.05810 -0.00125 0.00118 -0.00151 -0.00033 2.05777 R4 2.58393 0.00079 -0.00083 0.00011 -0.00066 2.58327 R5 2.05663 -0.00089 0.00066 -0.00234 -0.00168 2.05495 R6 2.84807 0.00109 -0.00055 0.00058 0.00002 2.84809 R7 2.05652 0.00068 -0.00050 0.00066 0.00016 2.05668 R8 4.15984 0.01830 0.00000 0.00000 0.00000 4.15984 R9 2.92174 -0.00134 0.00141 -0.00216 -0.00081 2.92093 R10 2.10074 0.00005 -0.00074 -0.00013 -0.00087 2.09987 R11 2.08999 -0.00028 0.00060 -0.00041 0.00019 2.09018 R12 2.84864 0.00088 -0.00085 0.00038 -0.00051 2.84812 R13 2.09786 0.00070 -0.00087 0.00033 -0.00054 2.09732 R14 2.08839 0.00033 -0.00033 0.00034 0.00001 2.08840 R15 2.05722 0.00067 -0.00077 0.00057 -0.00020 2.05702 R16 4.15740 0.01824 0.00000 0.00000 0.00000 4.15740 R17 5.03077 0.00092 0.05288 0.06380 0.11665 5.14742 R18 2.60870 -0.00299 0.00094 -0.00170 -0.00074 2.60795 R19 2.02805 -0.00106 0.00067 -0.00063 0.00005 2.02809 R20 2.66519 -0.00123 -0.00032 -0.00002 -0.00033 2.66486 R21 2.02263 0.00023 -0.00018 0.00032 0.00014 2.02277 R22 2.66989 -0.00106 0.00004 -0.00031 -0.00026 2.66963 R23 2.06588 0.00145 -0.00155 0.00181 0.00025 2.06613 R24 2.07293 0.00072 -0.00252 -0.00040 -0.00295 2.06998 R25 2.75549 -0.00269 0.00249 -0.00264 -0.00016 2.75534 R26 2.75864 -0.00271 0.00037 -0.00310 -0.00274 2.75590 A1 2.06697 -0.00042 0.00045 -0.00039 -0.00005 2.06691 A2 2.07965 -0.00010 0.00036 -0.00088 -0.00045 2.07920 A3 2.11600 0.00060 -0.00096 0.00134 0.00044 2.11644 A4 2.07123 -0.00091 0.00114 -0.00142 -0.00037 2.07086 A5 2.05486 0.00294 -0.00482 0.00664 0.00185 2.05671 A6 2.13203 -0.00190 0.00366 -0.00309 0.00060 2.13263 A7 2.10652 0.00081 -0.00046 0.00190 0.00127 2.10779 A8 2.11277 -0.00049 0.00060 -0.00153 -0.00086 2.11191 A9 2.01675 -0.00039 0.00006 -0.00133 -0.00117 2.01558 A10 1.97681 0.00023 0.00083 -0.00002 0.00048 1.97729 A11 1.87351 -0.00025 0.00118 -0.00033 0.00093 1.87443 A12 1.94110 -0.00002 -0.00100 -0.00016 -0.00104 1.94006 A13 1.89873 0.00012 -0.00089 0.00127 0.00048 1.89920 A14 1.92270 0.00010 -0.00134 0.00035 -0.00090 1.92180 A15 1.84509 -0.00023 0.00134 -0.00118 0.00012 1.84522 A16 1.97612 0.00000 0.00040 -0.00029 -0.00025 1.97587 A17 1.89912 0.00023 -0.00113 0.00162 0.00056 1.89968 A18 1.92254 0.00017 -0.00109 0.00022 -0.00074 1.92180 A19 1.87641 -0.00010 -0.00008 -0.00031 -0.00026 1.87615 A20 1.94185 -0.00012 0.00050 -0.00050 0.00010 1.94195 A21 1.84178 -0.00019 0.00146 -0.00072 0.00069 1.84248 A22 2.11307 0.00058 -0.00283 0.00020 -0.00284 2.11023 A23 2.10604 -0.00003 0.00078 0.00021 0.00110 2.10714 A24 2.01633 -0.00054 0.00214 -0.00120 0.00105 2.01738 A25 1.57753 0.00198 -0.00343 -0.01373 -0.01727 1.56026 A26 2.33092 0.00064 -0.00325 0.00194 -0.00129 2.32964 A27 1.91557 0.00014 0.00116 -0.00068 0.00046 1.91604 A28 1.96160 -0.00069 0.00112 -0.00155 -0.00042 1.96117 A29 2.33953 -0.00004 0.00010 0.00065 0.00076 2.34029 A30 1.91465 -0.00010 -0.00053 0.00000 -0.00055 1.91410 A31 1.95307 0.00000 -0.00162 -0.00095 -0.00254 1.95053 A32 1.88126 0.00060 0.00007 0.00000 0.00009 1.88135 A33 1.88901 -0.00064 0.00127 -0.00252 -0.00120 1.88780 A34 1.90396 -0.00086 -0.00060 -0.00237 -0.00302 1.90095 A35 1.88371 0.00120 0.00188 0.00327 0.00517 1.88888 A36 1.85355 0.00039 0.00009 0.00065 0.00070 1.85424 A37 2.01487 0.00179 -0.00487 -0.00634 -0.01140 2.00347 A38 1.86501 -0.00020 0.00035 0.00007 0.00035 1.86536 A39 1.86591 -0.00024 0.00010 0.00036 0.00038 1.86629 A40 3.78522 -0.00025 -0.00054 -0.00238 -0.00292 3.78230 A41 4.04738 0.00093 0.00353 0.00041 0.00392 4.05130 D1 0.02334 -0.00023 -0.00663 -0.00505 -0.01168 0.01167 D2 -2.88489 -0.00058 -0.00711 -0.01436 -0.02149 -2.90638 D3 2.95121 0.00025 -0.00747 -0.00451 -0.01196 2.93926 D4 0.04298 -0.00010 -0.00795 -0.01382 -0.02177 0.02121 D5 -0.56316 0.00042 -0.00180 0.00072 -0.00102 -0.56418 D6 2.92005 0.00048 -0.00252 0.00367 0.00117 2.92122 D7 2.79680 0.00002 -0.00111 0.00046 -0.00062 2.79618 D8 -0.00317 0.00008 -0.00183 0.00340 0.00157 -0.00161 D9 0.54874 -0.00019 0.00235 0.00177 0.00407 0.55281 D10 -2.93232 -0.00049 0.00306 -0.00182 0.00120 -2.93112 D11 -2.83704 0.00087 0.00165 0.01288 0.01450 -2.82254 D12 -0.03492 0.00057 0.00236 0.00929 0.01163 -0.02329 D13 1.04334 0.00122 0.00574 0.00345 0.00923 1.05256 D14 -1.85625 0.00068 0.00564 -0.00651 -0.00083 -1.85708 D15 -0.55484 0.00004 0.01065 0.00565 0.01629 -0.53855 D16 1.54134 0.00017 0.01084 0.00700 0.01781 1.55915 D17 -2.73137 -0.00026 0.01260 0.00532 0.01794 -2.71343 D18 2.90846 0.00036 0.00986 0.00914 0.01898 2.92744 D19 -1.27854 0.00048 0.01005 0.01049 0.02050 -1.25804 D20 0.73194 0.00006 0.01181 0.00880 0.02063 0.75257 D21 0.03998 -0.00020 -0.01721 -0.00966 -0.02691 0.01307 D22 2.12521 -0.00017 -0.01783 -0.00912 -0.02700 2.09821 D23 -2.14683 -0.00018 -0.01732 -0.00895 -0.02626 -2.17309 D24 -2.04178 -0.00012 -0.01861 -0.01011 -0.02870 -2.07048 D25 0.04346 -0.00009 -0.01923 -0.00957 -0.02880 0.01466 D26 2.05460 -0.00010 -0.01872 -0.00939 -0.02806 2.02654 D27 2.22643 0.00003 -0.01897 -0.00961 -0.02863 2.19781 D28 -1.97152 0.00006 -0.01959 -0.00907 -0.02873 -2.00024 D29 0.03963 0.00005 -0.01908 -0.00890 -0.02799 0.01164 D30 0.50295 -0.00005 0.01412 0.00707 0.02116 0.52411 D31 -2.96366 -0.00002 0.01462 0.00452 0.01913 -2.94453 D32 -1.59526 -0.00027 0.01534 0.00544 0.02078 -1.57448 D33 1.22131 -0.00024 0.01584 0.00288 0.01876 1.24007 D34 2.67933 0.00008 0.01338 0.00674 0.02005 2.69939 D35 -0.78728 0.00011 0.01388 0.00419 0.01803 -0.76925 D36 0.79671 -0.00078 -0.01447 -0.00264 -0.01712 0.77958 D37 0.00115 0.00002 -0.00345 -0.00220 -0.00566 -0.00451 D38 -2.68391 0.00040 0.00278 -0.00108 0.00169 -2.68221 D39 2.69144 0.00006 -0.00560 -0.00358 -0.00919 2.68225 D40 0.00638 0.00044 0.00062 -0.00246 -0.00184 0.00455 D41 0.07673 -0.00038 -0.00446 0.00036 -0.00412 0.07261 D42 2.86942 -0.00002 -0.00736 0.00023 -0.00715 2.86227 D43 -0.08688 -0.00032 0.00356 0.00354 0.00709 -0.07979 D44 -2.87994 -0.00002 0.00791 0.00400 0.01188 -2.86806 D45 0.47411 -0.00133 0.00915 0.00235 0.01147 0.48558 D46 -1.53263 -0.00199 0.00835 0.00107 0.00947 -1.52317 D47 2.15153 -0.00014 -0.00454 -0.00574 -0.01029 2.14124 D48 -1.89586 -0.00107 -0.00808 -0.00615 -0.01420 -1.91006 D49 0.13027 0.00011 -0.00613 -0.00316 -0.00929 0.12098 D50 -2.14267 -0.00045 0.00578 0.00259 0.00837 -2.13430 D51 1.91308 -0.00006 0.00681 0.00089 0.00765 1.92073 D52 -0.12666 0.00014 0.00655 0.00171 0.00825 -0.11841 Item Value Threshold Converged? Maximum Force 0.002983 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.068313 0.001800 NO RMS Displacement 0.014261 0.001200 NO Predicted change in Energy=-9.085165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532067 1.279206 2.431337 2 6 0 0.875356 1.423665 2.631380 3 6 0 1.462152 2.618850 2.321689 4 6 0 0.701957 3.911930 2.468443 5 6 0 -0.818018 3.757266 2.234113 6 6 0 -1.230171 2.341007 1.924473 7 1 0 -0.976840 0.287040 2.490822 8 1 0 1.456839 0.523829 2.817614 9 1 0 2.545051 2.715378 2.271533 10 1 0 0.869398 4.280153 3.503407 11 1 0 -1.355945 4.067791 3.153888 12 1 0 -2.250463 2.215929 1.566351 13 1 0 1.111867 4.693844 1.802118 14 1 0 -1.153644 4.454073 1.444723 15 6 0 -0.251565 2.327688 -0.045845 16 6 0 1.106079 2.473844 0.154234 17 6 0 0.725310 0.274884 -0.426540 18 1 0 -1.039160 3.012625 -0.295562 19 1 0 1.778946 3.305528 0.117998 20 1 0 0.916654 -0.123598 -1.426546 21 1 0 0.675952 -0.447382 0.395511 22 8 0 1.762707 1.256182 -0.131917 23 8 0 -0.533343 1.010572 -0.463488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428889 0.000000 3 C 2.404907 1.367006 0.000000 4 C 2.907821 2.499616 1.507146 0.000000 5 C 2.502287 2.910504 2.550066 1.545689 0.000000 6 C 1.368094 2.403015 2.735614 2.548886 1.507161 7 H 1.088925 2.177683 3.378554 3.994833 3.483331 8 H 2.162303 1.087433 2.152924 3.488696 3.996319 9 H 3.399527 2.141470 1.088349 2.206243 3.520961 10 H 3.481252 2.986635 2.123144 1.111204 2.175291 11 H 2.996175 3.499018 3.276226 2.174646 1.109855 12 H 2.139752 3.395986 3.810039 3.522354 2.207606 13 H 3.841639 3.381965 2.167546 1.106077 2.188209 14 H 3.382239 3.835150 3.313533 2.187505 1.105134 15 C 2.704519 3.042161 2.937145 3.121005 2.750049 16 C 3.048914 2.700438 2.201290 2.754446 3.110502 17 C 3.279804 3.270028 3.686445 4.648610 4.646280 18 H 3.270758 3.841504 3.641651 3.388209 2.646251 19 H 3.846855 3.267257 2.329837 2.655602 3.380271 20 H 4.353150 4.343097 4.676309 5.612711 5.609868 21 H 2.930017 2.922275 3.705409 4.827145 4.826123 22 O 3.440463 2.907104 2.822655 3.865238 4.302750 23 O 2.907262 3.425389 3.784940 4.305818 3.860364 6 7 8 9 10 6 C 0.000000 7 H 2.145626 0.000000 8 H 3.364500 2.466913 0.000000 9 H 3.809581 4.283531 2.507049 0.000000 10 H 3.265197 4.514297 3.863336 2.602662 0.000000 11 H 2.123456 3.857131 4.537015 4.222007 2.262612 12 H 1.088528 2.489454 4.262975 4.872750 4.212688 13 H 3.322042 4.925134 4.305725 2.487709 1.767574 14 H 2.168194 4.299971 4.913886 4.169775 2.891561 15 C 2.200000 3.335408 3.791035 3.652617 4.203078 16 C 2.934188 3.818418 3.319516 2.571369 3.812576 17 C 3.690533 3.377642 3.334913 4.067809 5.613147 18 H 2.327254 3.898286 4.702763 4.418699 4.436370 19 H 3.639840 4.726089 3.889669 2.360701 3.638429 20 H 4.681076 4.370323 4.327108 4.938346 6.610575 21 H 3.707579 2.767928 2.723898 4.125051 5.660921 22 O 3.789842 3.914475 3.054445 2.918543 4.812274 23 O 2.820990 3.073782 3.868252 4.456817 5.328611 11 12 13 14 15 11 H 0.000000 12 H 2.598044 0.000000 13 H 2.882590 4.183410 0.000000 14 H 1.763911 2.495414 2.306028 0.000000 15 C 3.806036 2.570459 3.297364 2.749010 0.000000 16 C 4.195255 3.650613 2.764771 3.270019 1.380069 17 C 5.615802 4.073635 4.964227 4.949517 2.305042 18 H 3.621110 2.359809 3.442917 2.262625 1.073221 19 H 4.430035 4.418267 2.282252 3.417520 2.259644 20 H 6.611568 4.945852 5.802597 5.786657 3.046289 21 H 5.667807 4.126500 5.347970 5.335966 2.959070 22 O 5.331759 4.462148 3.997700 4.606236 2.283161 23 O 4.807148 2.919183 4.626682 3.985441 1.410184 16 17 18 19 20 16 C 0.000000 17 C 2.306016 0.000000 18 H 2.257134 3.259714 0.000000 19 H 1.070402 3.254454 2.863310 0.000000 20 H 3.046548 1.093350 3.865259 3.858506 0.000000 21 H 2.962564 1.095387 3.923116 3.921472 1.866191 22 O 1.412707 1.458061 3.310941 2.064592 2.072598 23 O 2.282641 1.458359 2.071778 3.309325 2.077574 21 22 23 21 H 0.000000 22 O 2.088385 0.000000 23 O 2.079881 2.332833 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590514 0.722431 1.434360 2 6 0 0.581906 -0.706428 1.438224 3 6 0 1.012547 -1.367510 0.321880 4 6 0 2.086480 -0.778841 -0.556543 5 6 0 2.082986 0.766750 -0.573625 6 6 0 1.017193 1.368055 0.306177 7 1 0 0.077978 1.257757 2.232163 8 1 0 0.040486 -1.208867 2.236302 9 1 0 0.844212 -2.436208 0.203334 10 1 0 3.065342 -1.130734 -0.165679 11 1 0 3.064442 1.131525 -0.205574 12 1 0 0.851304 2.436483 0.180346 13 1 0 2.017422 -1.170742 -1.588556 14 1 0 2.000221 1.135100 -1.612273 15 6 0 -0.636379 0.687820 -0.975611 16 6 0 -0.635010 -0.692245 -0.972435 17 6 0 -2.410612 0.000644 0.325583 18 1 0 -0.243435 1.425124 -1.649243 19 1 0 -0.248617 -1.438150 -1.635826 20 1 0 -3.446652 -0.002242 -0.023741 21 1 0 -2.251251 0.009165 1.409282 22 8 0 -1.746209 -1.167181 -0.240716 23 8 0 -1.742440 1.165648 -0.242858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529010 1.0802966 0.9894907 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1083022987 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003297 -0.001214 -0.001061 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.843871499586E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 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 -0.002378554 -0.001660681 -0.000438020 2 6 0.000521688 -0.003663423 0.000172368 3 6 0.002858127 0.001343845 0.017263102 4 6 -0.001829782 0.000786091 -0.000765092 5 6 0.002382365 0.000714257 -0.000434072 6 6 -0.007953981 0.000251500 0.016042198 7 1 0.000742113 0.000965477 0.000158083 8 1 0.001296460 0.001211719 0.000842808 9 1 0.000711224 -0.000027575 0.000365660 10 1 0.000460192 0.000342043 0.000035334 11 1 -0.000782847 0.000231322 0.000494624 12 1 -0.000847864 0.000196492 0.000253599 13 1 0.000098849 0.000056490 0.000465401 14 1 -0.000399043 0.000247321 -0.000077143 15 6 0.010257006 0.001097431 -0.015993924 16 6 -0.004674398 -0.002995504 -0.018712167 17 6 -0.000636522 0.005165183 0.000919064 18 1 0.000334258 -0.001227678 0.000021225 19 1 0.000088680 0.000331121 0.000137322 20 1 0.000030075 -0.001060552 -0.001290067 21 1 0.000568194 -0.000697562 0.000442427 22 8 -0.002042693 -0.000962580 0.000330212 23 8 0.001196452 -0.000644738 -0.000232940 ------------------------------------------------------------------- Cartesian Forces: Max 0.018712167 RMS 0.004590832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018023375 RMS 0.002427318 Search for a local minimum. Step number 30 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -1.01D-04 DEPred=-9.09D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 4.8702D+00 5.0873D-01 Trust test= 1.12D+00 RLast= 1.70D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 0 0 ITU= 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00158 0.00694 0.00752 0.01139 0.01727 Eigenvalues --- 0.02176 0.02228 0.02300 0.02504 0.02920 Eigenvalues --- 0.03109 0.03623 0.04845 0.04968 0.05386 Eigenvalues --- 0.05880 0.06314 0.06691 0.06942 0.08004 Eigenvalues --- 0.09863 0.09979 0.10239 0.10294 0.12527 Eigenvalues --- 0.13080 0.14658 0.15160 0.15231 0.15423 Eigenvalues --- 0.15899 0.19812 0.20249 0.21150 0.22105 Eigenvalues --- 0.24858 0.27454 0.28446 0.29285 0.30433 Eigenvalues --- 0.31314 0.31791 0.32510 0.33687 0.33821 Eigenvalues --- 0.34439 0.35722 0.37102 0.37201 0.37251 Eigenvalues --- 0.38320 0.39207 0.40406 0.42358 0.45801 Eigenvalues --- 0.46906 0.49799 0.54412 0.76415 0.89328 Eigenvalues --- 1.549491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.01634612D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99437 -0.66320 -0.42310 -0.50470 0.59663 Iteration 1 RMS(Cart)= 0.01688512 RMS(Int)= 0.00016127 Iteration 2 RMS(Cart)= 0.00023771 RMS(Int)= 0.00004141 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004141 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70021 0.00200 0.00127 0.00066 0.00191 2.70212 R2 2.58532 0.00135 -0.00006 0.00045 0.00040 2.58573 R3 2.05777 -0.00117 -0.00213 -0.00093 -0.00306 2.05471 R4 2.58327 0.00135 0.00136 0.00057 0.00189 2.58516 R5 2.05495 -0.00053 -0.00069 0.00079 0.00010 2.05505 R6 2.84809 0.00129 0.00137 0.00083 0.00220 2.85029 R7 2.05668 0.00069 0.00098 0.00071 0.00170 2.05838 R8 4.15984 0.01784 0.00000 0.00000 0.00000 4.15984 R9 2.92093 -0.00086 -0.00119 -0.00152 -0.00268 2.91825 R10 2.09987 0.00022 -0.00013 0.00012 -0.00001 2.09986 R11 2.09018 -0.00020 -0.00021 0.00032 0.00012 2.09030 R12 2.84812 0.00110 0.00064 0.00106 0.00173 2.84985 R13 2.09732 0.00085 0.00085 0.00078 0.00163 2.09896 R14 2.08840 0.00033 0.00028 0.00058 0.00086 2.08926 R15 2.05702 0.00069 0.00057 0.00056 0.00113 2.05815 R16 4.15740 0.01802 0.00000 0.00000 0.00000 4.15740 R17 5.14742 0.00050 0.08568 0.04295 0.12865 5.27607 R18 2.60795 -0.00237 -0.00071 -0.00120 -0.00191 2.60604 R19 2.02809 -0.00103 -0.00126 -0.00062 -0.00187 2.02622 R20 2.66486 -0.00059 -0.00034 0.00093 0.00059 2.66545 R21 2.02277 0.00031 0.00054 0.00055 0.00109 2.02386 R22 2.66963 -0.00116 -0.00069 -0.00115 -0.00185 2.66778 R23 2.06613 0.00157 0.00236 0.00225 0.00461 2.07074 R24 2.06998 0.00146 0.00013 0.00323 0.00338 2.07336 R25 2.75534 -0.00234 -0.00275 -0.00077 -0.00351 2.75182 R26 2.75590 -0.00191 -0.00325 -0.00099 -0.00424 2.75166 A1 2.06691 -0.00034 -0.00005 -0.00028 -0.00023 2.06668 A2 2.07920 -0.00010 -0.00101 -0.00029 -0.00135 2.07784 A3 2.11644 0.00051 0.00127 0.00170 0.00292 2.11936 A4 2.07086 -0.00083 -0.00185 -0.00067 -0.00255 2.06831 A5 2.05671 0.00208 0.00618 0.00355 0.00967 2.06638 A6 2.13263 -0.00117 -0.00219 -0.00182 -0.00407 2.12857 A7 2.10779 0.00076 0.00244 0.00303 0.00552 2.11330 A8 2.11191 -0.00047 -0.00191 -0.00201 -0.00395 2.10796 A9 2.01558 -0.00030 -0.00163 -0.00160 -0.00326 2.01232 A10 1.97729 0.00005 -0.00030 -0.00071 -0.00093 1.97636 A11 1.87443 -0.00018 0.00048 -0.00024 0.00024 1.87468 A12 1.94006 0.00002 -0.00053 0.00011 -0.00047 1.93960 A13 1.89920 0.00018 0.00133 0.00192 0.00323 1.90243 A14 1.92180 0.00018 0.00026 0.00115 0.00140 1.92320 A15 1.84522 -0.00029 -0.00127 -0.00234 -0.00360 1.84162 A16 1.97587 0.00015 -0.00072 0.00065 0.00005 1.97592 A17 1.89968 0.00016 0.00149 0.00098 0.00247 1.90215 A18 1.92180 0.00020 0.00036 0.00138 0.00167 1.92347 A19 1.87615 -0.00022 -0.00076 -0.00181 -0.00264 1.87351 A20 1.94195 -0.00014 0.00006 -0.00012 -0.00006 1.94189 A21 1.84248 -0.00018 -0.00039 -0.00128 -0.00165 1.84082 A22 2.11023 0.00054 -0.00108 0.00137 0.00034 2.11056 A23 2.10714 -0.00004 0.00032 -0.00031 -0.00005 2.10709 A24 2.01738 -0.00050 -0.00063 -0.00145 -0.00211 2.01527 A25 1.56026 0.00025 -0.02009 -0.00699 -0.02696 1.53330 A26 2.32964 0.00071 0.00087 0.00327 0.00413 2.33377 A27 1.91604 0.00003 -0.00012 -0.00004 -0.00015 1.91589 A28 1.96117 -0.00069 -0.00206 -0.00124 -0.00331 1.95786 A29 2.34029 -0.00010 0.00078 0.00017 0.00095 2.34125 A30 1.91410 0.00001 -0.00006 0.00048 0.00042 1.91452 A31 1.95053 0.00010 -0.00031 -0.00014 -0.00046 1.95007 A32 1.88135 0.00034 0.00197 0.00251 0.00450 1.88585 A33 1.88780 -0.00035 -0.00039 -0.00039 -0.00079 1.88702 A34 1.90095 -0.00008 -0.00309 -0.00233 -0.00544 1.89551 A35 1.88888 0.00067 0.00112 0.00683 0.00800 1.89688 A36 1.85424 0.00032 0.00200 0.00075 0.00275 1.85699 A37 2.00347 0.00222 -0.00301 -0.00934 -0.01227 1.99120 A38 1.86536 0.00001 -0.00047 0.00013 -0.00032 1.86504 A39 1.86629 -0.00036 -0.00042 -0.00055 -0.00096 1.86533 A40 3.78230 0.00026 -0.00112 0.00019 -0.00094 3.78135 A41 4.05130 0.00083 0.00234 0.00834 0.01070 4.06200 D1 0.01167 -0.00006 -0.00798 -0.00648 -0.01446 -0.00279 D2 -2.90638 -0.00030 -0.01764 -0.01132 -0.02909 -2.93547 D3 2.93926 0.00034 -0.00674 -0.00047 -0.00716 2.93210 D4 0.02121 0.00010 -0.01640 -0.00531 -0.02179 -0.00059 D5 -0.56418 0.00041 -0.00070 0.00592 0.00523 -0.55895 D6 2.92122 0.00047 0.00427 0.00754 0.01186 2.93307 D7 2.79618 0.00009 -0.00169 0.00003 -0.00169 2.79449 D8 -0.00161 0.00014 0.00328 0.00165 0.00494 0.00333 D9 0.55281 -0.00030 0.00164 -0.00045 0.00122 0.55403 D10 -2.93112 -0.00039 -0.00252 -0.00276 -0.00523 -2.93635 D11 -2.82254 0.00039 0.01299 0.00534 0.01825 -2.80429 D12 -0.02329 0.00030 0.00883 0.00302 0.01180 -0.01149 D13 1.05256 0.00066 0.01141 -0.00147 0.01006 1.06262 D14 -1.85708 0.00034 0.00128 -0.00668 -0.00540 -1.86248 D15 -0.53855 0.00009 0.01320 0.00836 0.02156 -0.51699 D16 1.55915 0.00023 0.01501 0.01015 0.02519 1.58434 D17 -2.71343 -0.00021 0.01349 0.00728 0.02078 -2.69264 D18 2.92744 0.00022 0.01724 0.01070 0.02793 2.95537 D19 -1.25804 0.00036 0.01906 0.01249 0.03156 -1.22648 D20 0.75257 -0.00007 0.01753 0.00962 0.02715 0.77972 D21 0.01307 -0.00007 -0.02064 -0.00898 -0.02956 -0.01649 D22 2.09821 -0.00013 -0.02104 -0.01018 -0.03116 2.06705 D23 -2.17309 -0.00015 -0.02046 -0.01039 -0.03082 -2.20391 D24 -2.07048 0.00000 -0.02197 -0.00954 -0.03149 -2.10197 D25 0.01466 -0.00007 -0.02237 -0.01074 -0.03310 -0.01844 D26 2.02654 -0.00009 -0.02179 -0.01095 -0.03275 1.99379 D27 2.19781 0.00014 -0.02135 -0.00846 -0.02978 2.16802 D28 -2.00024 0.00007 -0.02175 -0.00965 -0.03138 -2.03163 D29 0.01164 0.00005 -0.02117 -0.00987 -0.03104 -0.01940 D30 0.52411 -0.00016 0.01575 0.00263 0.01845 0.54255 D31 -2.94453 -0.00014 0.01120 0.00127 0.01251 -2.93202 D32 -1.57448 -0.00030 0.01485 0.00224 0.01712 -1.55736 D33 1.24007 -0.00028 0.01030 0.00088 0.01118 1.25125 D34 2.69939 0.00012 0.01572 0.00488 0.02065 2.72004 D35 -0.76925 0.00014 0.01117 0.00351 0.01471 -0.75454 D36 0.77958 0.00079 -0.01088 -0.00602 -0.01674 0.76284 D37 -0.00451 0.00016 0.00566 -0.00720 -0.00154 -0.00605 D38 -2.68221 0.00011 0.00469 -0.00865 -0.00396 -2.68617 D39 2.68225 0.00008 0.00131 -0.00210 -0.00077 2.68148 D40 0.00455 0.00004 0.00034 -0.00354 -0.00319 0.00136 D41 0.07261 -0.00009 -0.00499 -0.00051 -0.00546 0.06715 D42 2.86227 0.00020 -0.00760 0.00464 -0.00295 2.85932 D43 -0.07979 0.00001 0.00444 0.00610 0.01050 -0.06929 D44 -2.86806 0.00003 0.00334 0.00495 0.00831 -2.85974 D45 0.48558 0.00019 0.00493 0.01293 0.01788 0.50346 D46 -1.52317 -0.00050 0.00363 0.00963 0.01326 -1.50991 D47 2.14124 -0.00012 -0.00559 -0.00505 -0.01065 2.13059 D48 -1.91006 -0.00095 -0.00794 -0.01338 -0.02135 -1.93141 D49 0.12098 -0.00004 -0.00711 -0.00617 -0.01328 0.10771 D50 -2.13430 -0.00030 0.00419 0.00107 0.00527 -2.12903 D51 1.92073 0.00049 0.00529 0.00521 0.01054 1.93127 D52 -0.11841 0.00008 0.00731 0.00416 0.01148 -0.10693 Item Value Threshold Converged? Maximum Force 0.002315 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.079769 0.001800 NO RMS Displacement 0.016921 0.001200 NO Predicted change in Energy=-6.853728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533666 1.274799 2.431976 2 6 0 0.872582 1.422618 2.644643 3 6 0 1.458744 2.617401 2.327867 4 6 0 0.699682 3.914721 2.453488 5 6 0 -0.821017 3.754187 2.237926 6 6 0 -1.230503 2.337140 1.923926 7 1 0 -0.975088 0.282841 2.490281 8 1 0 1.459426 0.532708 2.859826 9 1 0 2.543102 2.714151 2.292278 10 1 0 0.880497 4.307993 3.476916 11 1 0 -1.351269 4.053998 3.166713 12 1 0 -2.251817 2.213076 1.566545 13 1 0 1.103883 4.681381 1.766177 14 1 0 -1.172311 4.455106 1.458418 15 6 0 -0.243874 2.332886 -0.042427 16 6 0 1.113607 2.468971 0.158875 17 6 0 0.720005 0.279819 -0.439972 18 1 0 -1.029129 3.020407 -0.288124 19 1 0 1.793189 3.296100 0.126842 20 1 0 0.907889 -0.109298 -1.446967 21 1 0 0.675151 -0.458529 0.370351 22 8 0 1.761940 1.248364 -0.128817 23 8 0 -0.533974 1.019466 -0.467003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429900 0.000000 3 C 2.404812 1.368006 0.000000 4 C 2.913898 2.505397 1.508309 0.000000 5 C 2.503516 2.910311 2.549056 1.544269 0.000000 6 C 1.368307 2.403903 2.733819 2.548492 1.508077 7 H 1.087305 2.176420 3.376401 3.999595 3.483914 8 H 2.169371 1.087487 2.151494 3.490033 3.995636 9 H 3.399670 2.140760 1.089247 2.205800 3.521637 10 H 3.505998 3.003020 2.124331 1.111198 2.176453 11 H 2.988689 3.484571 3.265524 2.175888 1.110720 12 H 2.140415 3.398380 3.809377 3.520456 2.207479 13 H 3.837924 3.383008 2.168280 1.106138 2.188031 14 H 3.386744 3.845088 3.324989 2.187816 1.105589 15 C 2.706695 3.048837 2.932260 3.101950 2.748309 16 C 3.050664 2.707766 2.201290 2.743497 3.117211 17 C 3.287821 3.293042 3.697426 4.645970 4.649422 18 H 3.269797 3.843249 3.632538 3.362294 2.638688 19 H 3.848839 3.270593 2.327445 2.644188 3.391253 20 H 4.363485 4.369129 4.689105 5.607997 5.611958 21 H 2.952281 2.958057 3.729240 4.844108 4.844929 22 O 3.439211 2.917774 2.828690 3.860848 4.307237 23 O 2.910201 3.438499 3.786241 4.293446 3.857166 6 7 8 9 10 6 C 0.000000 7 H 2.146191 0.000000 8 H 3.371587 2.475047 0.000000 9 H 3.810238 4.281137 2.501031 0.000000 10 H 3.279079 4.540759 3.868945 2.589971 0.000000 11 H 2.122901 3.849766 4.515935 4.210220 2.267492 12 H 1.089126 2.491813 4.274288 4.875347 4.224877 13 H 3.312055 4.918699 4.305110 2.493618 1.765204 14 H 2.169301 4.302491 4.926986 4.186948 2.882706 15 C 2.200000 3.339456 3.816405 3.655605 4.189395 16 C 2.937284 3.818019 3.341234 2.579725 3.800755 17 C 3.691215 3.385223 3.391071 4.088380 5.620850 18 H 2.323913 3.900861 4.721350 4.417364 4.413624 19 H 3.645796 4.725350 3.900889 2.364350 3.616619 20 H 4.681954 4.381929 4.389173 4.962635 6.614970 21 H 3.723020 2.786938 2.791976 4.153185 5.693210 22 O 3.788655 3.909378 3.087988 2.936060 4.810362 23 O 2.817438 3.079403 3.908755 4.466988 5.326315 11 12 13 14 15 11 H 0.000000 12 H 2.600100 0.000000 13 H 2.895321 4.170504 0.000000 14 H 1.763856 2.490728 2.308024 0.000000 15 C 3.806197 2.575846 3.256214 2.760136 0.000000 16 C 4.199407 3.656925 2.734643 3.295295 1.379056 17 C 5.616297 4.073736 4.938442 4.961630 2.302648 18 H 3.620495 2.363588 3.395398 2.264790 1.072230 19 H 4.438789 4.428065 2.254233 3.451171 2.259659 20 H 6.612328 4.945545 5.771769 5.796747 3.043608 21 H 5.682335 4.139504 5.343297 5.361046 2.967657 22 O 5.331433 4.462642 3.976135 4.627347 2.281872 23 O 4.804191 2.917363 4.591219 3.989780 1.410494 16 17 18 19 20 16 C 0.000000 17 C 2.303460 0.000000 18 H 2.257257 3.254743 0.000000 19 H 1.070980 3.251300 2.865952 0.000000 20 H 3.044424 1.095788 3.858757 3.854525 0.000000 21 H 2.967697 1.097175 3.929523 3.925117 1.865147 22 O 1.411731 1.456203 3.309921 2.063870 2.076095 23 O 2.281954 1.456116 2.069043 3.309290 2.076874 21 22 23 21 H 0.000000 22 O 2.084170 0.000000 23 O 2.085093 2.331949 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592353 0.720608 1.437971 2 6 0 0.595068 -0.709275 1.444265 3 6 0 1.017196 -1.366291 0.321066 4 6 0 2.075789 -0.774512 -0.575691 5 6 0 2.083198 0.769736 -0.572640 6 6 0 1.015611 1.367500 0.308968 7 1 0 0.080685 1.251155 2.237313 8 1 0 0.082553 -1.223836 2.253700 9 1 0 0.858974 -2.438225 0.209785 10 1 0 3.060517 -1.141750 -0.214848 11 1 0 3.064236 1.125627 -0.192371 12 1 0 0.851152 2.437057 0.185692 13 1 0 1.979540 -1.153800 -1.610301 14 1 0 2.010730 1.154010 -1.606763 15 6 0 -0.634121 0.681292 -0.974583 16 6 0 -0.638708 -0.697730 -0.966058 17 6 0 -2.415726 0.007026 0.319031 18 1 0 -0.238400 1.416828 -1.646944 19 1 0 -0.255226 -1.448998 -1.626010 20 1 0 -3.451277 0.008702 -0.039274 21 1 0 -2.273461 0.012007 1.406932 22 8 0 -1.749759 -1.165249 -0.231228 23 8 0 -1.739490 1.166636 -0.245134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9499941 1.0789502 0.9893435 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0061782975 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000360 -0.001083 0.000106 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.856734334849E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 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 -0.000951578 -0.000790498 -0.000160814 2 6 0.000264970 -0.001873470 0.000117657 3 6 0.002894637 0.001232818 0.017846859 4 6 -0.001234831 0.000195708 -0.000475006 5 6 0.001493122 0.000413591 -0.000314109 6 6 -0.008079332 0.000250447 0.016221044 7 1 0.000311020 0.000371324 0.000058110 8 1 0.000543322 0.000961716 0.000072778 9 1 0.000339753 -0.000019164 0.000094116 10 1 0.000230950 0.000164065 0.000079780 11 1 -0.000451136 0.000183936 0.000291911 12 1 -0.000432088 0.000102904 0.000068186 13 1 0.000074666 0.000086859 0.000358083 14 1 -0.000197397 0.000050364 0.000045293 15 6 0.009163121 0.000697256 -0.016015010 16 6 -0.003698282 -0.002160475 -0.018284247 17 6 0.000015288 0.002052210 0.000572194 18 1 0.000120220 -0.000642705 -0.000110526 19 1 0.000004486 0.000166744 0.000067917 20 1 0.000028954 -0.000371586 -0.000480072 21 1 -0.000119079 0.000016424 0.000064922 22 8 -0.001110863 -0.000513486 0.000003380 23 8 0.000790076 -0.000574980 -0.000122445 ------------------------------------------------------------------- Cartesian Forces: Max 0.018284247 RMS 0.004456142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018119454 RMS 0.002382096 Search for a local minimum. Step number 31 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -1.29D-04 DEPred=-6.85D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 4.8702D+00 5.7614D-01 Trust test= 1.88D+00 RLast= 1.92D-01 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 0 ITU= 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00228 0.00662 0.00744 0.01201 0.01702 Eigenvalues --- 0.02173 0.02229 0.02304 0.02554 0.02881 Eigenvalues --- 0.03164 0.03627 0.04835 0.04969 0.05312 Eigenvalues --- 0.05939 0.06333 0.06683 0.06922 0.07809 Eigenvalues --- 0.09603 0.09957 0.10000 0.10294 0.12512 Eigenvalues --- 0.12775 0.14517 0.15145 0.15200 0.15490 Eigenvalues --- 0.15876 0.19127 0.20223 0.21099 0.21624 Eigenvalues --- 0.24841 0.26989 0.28505 0.29301 0.30654 Eigenvalues --- 0.31004 0.31768 0.32031 0.33637 0.33721 Eigenvalues --- 0.33899 0.35684 0.36920 0.37188 0.37238 Eigenvalues --- 0.37333 0.38778 0.40083 0.42405 0.44046 Eigenvalues --- 0.46688 0.49099 0.54194 0.66985 0.86199 Eigenvalues --- 1.535991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.45164980D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31820 0.00290 -0.74781 0.09261 0.33410 Iteration 1 RMS(Cart)= 0.00576983 RMS(Int)= 0.00009588 Iteration 2 RMS(Cart)= 0.00004009 RMS(Int)= 0.00009304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009304 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70212 0.00085 0.00163 0.00008 0.00162 2.70374 R2 2.58573 0.00076 0.00089 -0.00009 0.00077 2.58649 R3 2.05471 -0.00046 -0.00236 0.00020 -0.00216 2.05255 R4 2.58516 0.00053 0.00084 0.00047 0.00125 2.58641 R5 2.05505 -0.00051 -0.00255 -0.00001 -0.00257 2.05249 R6 2.85029 0.00063 0.00111 0.00005 0.00116 2.85145 R7 2.05838 0.00033 0.00107 0.00023 0.00130 2.05968 R8 4.15984 0.01812 0.00000 0.00000 0.00000 4.15984 R9 2.91825 -0.00072 -0.00273 -0.00099 -0.00363 2.91461 R10 2.09986 0.00017 0.00073 0.00025 0.00098 2.10084 R11 2.09030 -0.00014 -0.00082 0.00007 -0.00075 2.08955 R12 2.84985 0.00050 0.00135 0.00013 0.00154 2.85139 R13 2.09896 0.00051 0.00152 0.00029 0.00181 2.10077 R14 2.08926 0.00006 0.00040 -0.00003 0.00037 2.08963 R15 2.05815 0.00037 0.00130 0.00013 0.00144 2.05959 R16 4.15740 0.01806 0.00000 0.00000 0.00000 4.15740 R17 5.27607 0.00032 -0.00036 -0.00079 -0.00112 5.27495 R18 2.60604 -0.00114 -0.00265 0.00100 -0.00168 2.60436 R19 2.02622 -0.00047 -0.00159 0.00001 -0.00159 2.02463 R20 2.66545 -0.00031 0.00047 0.00102 0.00148 2.66693 R21 2.02386 0.00013 0.00034 0.00034 0.00068 2.02454 R22 2.66778 -0.00048 -0.00101 0.00062 -0.00040 2.66738 R23 2.07074 0.00058 0.00311 -0.00034 0.00277 2.07351 R24 2.07336 0.00022 0.00118 -0.00012 0.00109 2.07445 R25 2.75182 -0.00126 -0.00434 0.00020 -0.00413 2.74769 R26 2.75166 -0.00119 -0.00348 -0.00003 -0.00350 2.74816 A1 2.06668 -0.00022 -0.00049 -0.00018 -0.00053 2.06615 A2 2.07784 -0.00003 -0.00100 0.00015 -0.00094 2.07690 A3 2.11936 0.00028 0.00210 -0.00012 0.00193 2.12129 A4 2.06831 -0.00035 -0.00217 0.00007 -0.00199 2.06631 A5 2.06638 0.00120 0.00994 0.00032 0.01022 2.07660 A6 2.12857 -0.00078 -0.00700 0.00011 -0.00695 2.12161 A7 2.11330 0.00028 0.00179 -0.00028 0.00175 2.11505 A8 2.10796 -0.00018 -0.00166 0.00007 -0.00171 2.10624 A9 2.01232 -0.00013 -0.00098 0.00023 -0.00088 2.01145 A10 1.97636 0.00012 -0.00085 0.00007 -0.00037 1.97599 A11 1.87468 -0.00012 -0.00145 -0.00028 -0.00184 1.87284 A12 1.93960 -0.00001 0.00097 0.00023 0.00105 1.94065 A13 1.90243 0.00006 0.00159 0.00044 0.00194 1.90437 A14 1.92320 0.00009 0.00194 0.00061 0.00242 1.92562 A15 1.84162 -0.00016 -0.00240 -0.00118 -0.00353 1.83809 A16 1.97592 0.00005 -0.00058 0.00032 0.00020 1.97612 A17 1.90215 0.00010 0.00192 0.00039 0.00220 1.90435 A18 1.92347 0.00012 0.00168 0.00060 0.00213 1.92560 A19 1.87351 -0.00011 -0.00057 -0.00043 -0.00115 1.87236 A20 1.94189 -0.00006 -0.00051 -0.00012 -0.00077 1.94111 A21 1.84082 -0.00012 -0.00205 -0.00086 -0.00286 1.83797 A22 2.11056 0.00024 0.00251 0.00035 0.00309 2.11365 A23 2.10709 0.00001 -0.00043 -0.00018 -0.00072 2.10638 A24 2.01527 -0.00025 -0.00274 -0.00026 -0.00313 2.01214 A25 1.53330 0.00191 -0.00467 -0.00272 -0.00721 1.52609 A26 2.33377 0.00045 0.00418 0.00041 0.00457 2.33834 A27 1.91589 -0.00007 -0.00056 -0.00070 -0.00123 1.91466 A28 1.95786 -0.00037 -0.00364 -0.00171 -0.00535 1.95251 A29 2.34125 -0.00008 0.00031 -0.00035 -0.00003 2.34122 A30 1.91452 -0.00002 -0.00003 -0.00001 -0.00003 1.91449 A31 1.95007 0.00008 0.00066 0.00082 0.00149 1.95156 A32 1.88585 0.00009 0.00228 -0.00033 0.00195 1.88779 A33 1.88702 -0.00017 -0.00020 0.00041 0.00018 1.88719 A34 1.89551 0.00000 0.00051 -0.00010 0.00042 1.89593 A35 1.89688 0.00026 0.00027 -0.00093 -0.00065 1.89623 A36 1.85699 0.00020 0.00117 -0.00022 0.00099 1.85798 A37 1.99120 0.00154 -0.00413 0.00298 -0.00096 1.99024 A38 1.86504 -0.00003 -0.00016 0.00017 0.00007 1.86511 A39 1.86533 -0.00009 -0.00086 0.00048 -0.00030 1.86503 A40 3.78135 0.00009 0.00279 -0.00043 0.00237 3.78372 A41 4.06200 0.00036 0.00263 -0.00105 0.00162 4.06363 D1 -0.00279 -0.00003 0.00086 0.00130 0.00218 -0.00061 D2 -2.93547 -0.00037 -0.00225 -0.00132 -0.00371 -2.93918 D3 2.93210 0.00019 0.00432 0.00050 0.00483 2.93693 D4 -0.00059 -0.00014 0.00121 -0.00212 -0.00105 -0.00164 D5 -0.55895 0.00018 0.00325 0.00019 0.00335 -0.55560 D6 2.93307 0.00022 0.00600 0.00054 0.00652 2.93959 D7 2.79449 -0.00002 0.00011 0.00098 0.00099 2.79548 D8 0.00333 0.00002 0.00286 0.00133 0.00416 0.00749 D9 0.55403 -0.00013 -0.00021 -0.00049 -0.00061 0.55341 D10 -2.93635 -0.00025 -0.00332 -0.00041 -0.00363 -2.93998 D11 -2.80429 0.00047 0.00545 0.00225 0.00760 -2.79669 D12 -0.01149 0.00035 0.00234 0.00233 0.00459 -0.00690 D13 1.06262 0.00027 -0.00506 0.00204 -0.00297 1.05965 D14 -1.86248 -0.00014 -0.00909 -0.00066 -0.00976 -1.87224 D15 -0.51699 0.00000 -0.00482 -0.00184 -0.00667 -0.52366 D16 1.58434 0.00008 -0.00433 -0.00144 -0.00573 1.57861 D17 -2.69264 -0.00019 -0.00752 -0.00289 -0.01044 -2.70309 D18 2.95537 0.00013 -0.00171 -0.00190 -0.00362 2.95176 D19 -1.22648 0.00020 -0.00121 -0.00150 -0.00268 -1.22916 D20 0.77972 -0.00007 -0.00441 -0.00294 -0.00739 0.77233 D21 -0.01649 -0.00001 0.00742 0.00310 0.01055 -0.00594 D22 2.06705 -0.00005 0.00766 0.00303 0.01074 2.07779 D23 -2.20391 -0.00007 0.00721 0.00254 0.00974 -2.19417 D24 -2.10197 0.00002 0.00869 0.00311 0.01178 -2.09019 D25 -0.01844 -0.00002 0.00893 0.00304 0.01197 -0.00647 D26 1.99379 -0.00004 0.00849 0.00255 0.01097 2.00476 D27 2.16802 0.00013 0.00959 0.00393 0.01357 2.18159 D28 -2.03163 0.00009 0.00982 0.00386 0.01376 -2.01787 D29 -0.01940 0.00007 0.00938 0.00338 0.01276 -0.00664 D30 0.54255 -0.00007 -0.00734 -0.00236 -0.00967 0.53289 D31 -2.93202 -0.00006 -0.00959 -0.00269 -0.01229 -2.94431 D32 -1.55736 -0.00015 -0.00899 -0.00275 -0.01175 -1.56911 D33 1.25125 -0.00015 -0.01125 -0.00308 -0.01438 1.23687 D34 2.72004 0.00009 -0.00594 -0.00141 -0.00728 2.71276 D35 -0.75454 0.00009 -0.00820 -0.00174 -0.00991 -0.76445 D36 0.76284 0.00062 0.01236 0.00111 0.01360 0.77644 D37 -0.00605 0.00011 0.00098 0.00828 0.00928 0.00322 D38 -2.68617 0.00016 -0.00195 0.00675 0.00482 -2.68135 D39 2.68148 0.00002 -0.00028 0.00208 0.00180 2.68328 D40 0.00136 0.00007 -0.00322 0.00054 -0.00266 -0.00130 D41 0.06715 -0.00007 0.00351 0.00093 0.00445 0.07160 D42 2.85932 0.00007 0.00455 -0.00330 0.00129 2.86061 D43 -0.06929 -0.00004 0.00151 -0.00177 -0.00027 -0.06956 D44 -2.85974 0.00004 -0.00069 -0.00266 -0.00333 -2.86308 D45 0.50346 -0.00029 -0.00665 -0.00237 -0.00896 0.49450 D46 -1.50991 -0.00068 -0.00840 -0.00156 -0.01001 -1.51992 D47 2.13059 -0.00004 0.00223 0.00249 0.00471 2.13530 D48 -1.93141 -0.00040 -0.00040 0.00353 0.00309 -1.92833 D49 0.10771 0.00001 0.00077 0.00228 0.00306 0.11076 D50 -2.12903 -0.00009 -0.00574 -0.00170 -0.00743 -2.13646 D51 1.93127 0.00027 -0.00126 -0.00269 -0.00390 1.92737 D52 -0.10693 0.00003 -0.00261 -0.00198 -0.00459 -0.11152 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.026354 0.001800 NO RMS Displacement 0.005775 0.001200 NO Predicted change in Energy=-1.538210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532380 1.273186 2.429400 2 6 0 0.875097 1.419850 2.640492 3 6 0 1.458918 2.617334 2.326744 4 6 0 0.699653 3.914746 2.457480 5 6 0 -0.818255 3.755983 2.234811 6 6 0 -1.228912 2.337645 1.924282 7 1 0 -0.973317 0.282341 2.488970 8 1 0 1.469578 0.536998 2.856928 9 1 0 2.543933 2.715051 2.292759 10 1 0 0.878482 4.300507 3.484672 11 1 0 -1.355525 4.060424 3.159198 12 1 0 -2.253577 2.215864 1.573446 13 1 0 1.108575 4.687168 1.780123 14 1 0 -1.166681 4.454156 1.451282 15 6 0 -0.246676 2.332163 -0.044266 16 6 0 1.109654 2.468673 0.158428 17 6 0 0.718878 0.280620 -0.439050 18 1 0 -1.033873 3.014491 -0.294517 19 1 0 1.788663 3.296873 0.130137 20 1 0 0.909151 -0.114341 -1.444918 21 1 0 0.671040 -0.456072 0.373387 22 8 0 1.758567 1.248307 -0.127934 23 8 0 -0.533941 1.018341 -0.472114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430756 0.000000 3 C 2.404692 1.368668 0.000000 4 C 2.914881 2.507744 1.508925 0.000000 5 C 2.506765 2.913681 2.547644 1.542346 0.000000 6 C 1.368713 2.404613 2.732149 2.547726 1.508890 7 H 1.086162 2.175666 3.375542 3.999273 3.486378 8 H 2.175451 1.086130 2.146859 3.487337 3.997883 9 H 3.400199 2.140906 1.089936 2.206303 3.520115 10 H 3.502685 3.001805 2.123858 1.111717 2.176597 11 H 2.996476 3.495335 3.270563 2.176554 1.111681 12 H 2.140985 3.400122 3.809365 3.519841 2.206698 13 H 3.843120 3.386756 2.169274 1.105742 2.187812 14 H 3.387864 3.845789 3.321765 2.187830 1.105787 15 C 2.705936 3.049363 2.934631 3.107867 2.747392 16 C 3.046766 2.704753 2.201290 2.746792 3.112132 17 C 3.283115 3.287222 3.695607 4.647271 4.646554 18 H 3.271600 3.847249 3.639059 3.374768 2.644580 19 H 3.843067 3.264919 2.322840 2.642770 3.381783 20 H 4.360457 4.364112 4.689320 5.613033 5.612820 21 H 2.943764 2.949659 3.725880 4.842346 4.839867 22 O 3.433514 2.911036 2.826565 3.862067 4.302443 23 O 2.912686 3.440191 3.789706 4.300400 3.860436 6 7 8 9 10 6 C 0.000000 7 H 2.146737 0.000000 8 H 3.375501 2.483542 0.000000 9 H 3.809537 4.281078 2.493279 0.000000 10 H 3.275477 4.535002 3.861017 2.589991 0.000000 11 H 2.123444 3.856060 4.526268 4.215035 2.270321 12 H 1.089887 2.493143 4.281098 4.876751 4.219989 13 H 3.317361 4.923337 4.302760 2.492448 1.762934 14 H 2.169612 4.303281 4.926441 4.183447 2.888074 15 C 2.200000 3.338722 3.819041 3.660026 4.194491 16 C 2.933308 3.814478 3.338086 2.583259 3.804334 17 C 3.689252 3.381838 3.390097 4.089017 5.619658 18 H 2.327923 3.900783 4.726187 4.425422 4.426421 19 H 3.639345 4.720173 3.892828 2.363447 3.617819 20 H 4.683488 4.379100 4.386822 4.964695 6.617604 21 H 3.717519 2.779362 2.791385 4.153040 5.687545 22 O 3.784611 3.904417 3.082025 2.937327 4.810550 23 O 2.822457 3.082656 3.915138 4.471762 5.331389 11 12 13 14 15 11 H 0.000000 12 H 2.592973 0.000000 13 H 2.892481 4.177813 0.000000 14 H 1.762857 2.491228 2.310675 0.000000 15 C 3.805078 2.580344 3.272789 2.754256 0.000000 16 C 4.197070 3.657528 2.748021 3.285622 1.378169 17 C 5.615822 4.078088 4.949168 4.954502 2.301517 18 H 3.622925 2.369550 3.419366 2.266735 1.071390 19 H 4.432171 4.426220 2.262276 3.437846 2.259134 20 H 6.614779 4.954112 5.787500 5.793808 3.046825 21 H 5.680356 4.139175 5.350072 5.352515 2.964944 22 O 5.330179 4.464097 3.986093 4.618275 2.280952 23 O 4.807879 2.928401 4.607681 3.988062 1.411278 16 17 18 19 20 16 C 0.000000 17 C 2.301578 0.000000 18 H 2.257827 3.250704 0.000000 19 H 1.071340 3.250569 2.868237 0.000000 20 H 3.046782 1.097255 3.858543 3.858850 0.000000 21 H 2.965253 1.097752 3.923982 3.923372 1.865399 22 O 1.411519 1.454016 3.308305 2.064977 2.076719 23 O 2.280888 1.454263 2.065452 3.308913 2.076494 21 22 23 21 H 0.000000 22 O 2.083014 0.000000 23 O 2.083445 2.329579 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587579 0.710416 1.443326 2 6 0 0.591309 -0.720330 1.439172 3 6 0 1.019871 -1.366727 0.311449 4 6 0 2.081541 -0.766745 -0.577220 5 6 0 2.080868 0.775580 -0.569063 6 6 0 1.013487 1.365402 0.319507 7 1 0 0.075901 1.233298 2.246152 8 1 0 0.083621 -1.250224 2.239886 9 1 0 0.865774 -2.439156 0.192664 10 1 0 3.065250 -1.132261 -0.210303 11 1 0 3.061829 1.137984 -0.191953 12 1 0 0.853681 2.437561 0.206404 13 1 0 1.996964 -1.145474 -1.612631 14 1 0 2.002816 1.165164 -1.601001 15 6 0 -0.635719 0.689584 -0.970219 16 6 0 -0.635753 -0.688585 -0.971014 17 6 0 -2.413755 -0.000098 0.318154 18 1 0 -0.247660 1.433902 -1.636010 19 1 0 -0.246688 -1.434335 -1.634532 20 1 0 -3.452439 -0.000066 -0.035546 21 1 0 -2.268896 -0.000169 1.406306 22 8 0 -1.745103 -1.164614 -0.239493 23 8 0 -1.745737 1.164964 -0.239755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511979 1.0788588 0.9894605 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0233221802 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003609 0.000373 -0.000973 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.860542182545E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 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 0.000098937 -0.000072477 -0.000001728 2 6 -0.000146628 -0.000006381 0.000070794 3 6 0.002926703 0.001227469 0.018011890 4 6 -0.000307323 -0.000179484 -0.000095327 5 6 0.000339608 -0.000018417 -0.000106748 6 6 -0.008190409 0.000118741 0.016300587 7 1 -0.000014734 -0.000022597 0.000011767 8 1 0.000062172 -0.000024411 -0.000010032 9 1 0.000008697 -0.000000700 -0.000001405 10 1 0.000066174 0.000047345 0.000033228 11 1 -0.000103140 0.000049061 0.000046940 12 1 -0.000025738 0.000017832 -0.000010985 13 1 0.000056798 0.000054466 0.000017683 14 1 -0.000045716 -0.000012319 0.000001086 15 6 0.008280170 0.000091017 -0.016323270 16 6 -0.002794642 -0.001321126 -0.018004149 17 6 -0.000081994 0.000050302 -0.000067656 18 1 -0.000071576 -0.000084305 0.000092625 19 1 -0.000030913 -0.000009290 -0.000079009 20 1 0.000014559 -0.000035292 0.000043877 21 1 -0.000016847 0.000022163 -0.000022128 22 8 0.000028613 0.000166965 0.000068417 23 8 -0.000052769 -0.000058563 0.000023543 ------------------------------------------------------------------- Cartesian Forces: Max 0.018011890 RMS 0.004401020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018050705 RMS 0.002350044 Search for a local minimum. Step number 32 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -3.81D-05 DEPred=-1.54D-05 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 4.8702D+00 1.8168D-01 Trust test= 2.48D+00 RLast= 6.06D-02 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00228 0.00670 0.00789 0.01184 0.01627 Eigenvalues --- 0.02135 0.02200 0.02309 0.02540 0.02881 Eigenvalues --- 0.03144 0.03622 0.04773 0.04956 0.05262 Eigenvalues --- 0.05753 0.06335 0.06619 0.06772 0.07659 Eigenvalues --- 0.09372 0.09886 0.10003 0.10308 0.12500 Eigenvalues --- 0.12650 0.13858 0.15106 0.15146 0.15456 Eigenvalues --- 0.15662 0.17958 0.20211 0.21096 0.21541 Eigenvalues --- 0.24844 0.26887 0.28906 0.29292 0.30207 Eigenvalues --- 0.30988 0.31748 0.31877 0.33414 0.33694 Eigenvalues --- 0.33919 0.35475 0.36515 0.37132 0.37207 Eigenvalues --- 0.37255 0.38671 0.39903 0.42407 0.43996 Eigenvalues --- 0.46498 0.48871 0.54089 0.66591 0.84100 Eigenvalues --- 1.620541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.17244779D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96830 0.11207 -0.17853 0.07383 0.02433 Iteration 1 RMS(Cart)= 0.00198255 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70374 0.00001 0.00011 -0.00005 0.00006 2.70380 R2 2.58649 0.00007 0.00005 0.00019 0.00024 2.58673 R3 2.05255 0.00003 -0.00015 0.00011 -0.00005 2.05250 R4 2.58641 -0.00007 0.00018 -0.00002 0.00016 2.58656 R5 2.05249 -0.00004 0.00014 0.00002 0.00016 2.05264 R6 2.85145 -0.00001 0.00012 -0.00007 0.00004 2.85150 R7 2.05968 0.00001 0.00008 0.00002 0.00010 2.05978 R8 4.15984 0.01805 0.00000 0.00000 0.00000 4.15984 R9 2.91461 -0.00013 -0.00006 -0.00058 -0.00064 2.91397 R10 2.10084 0.00006 0.00007 0.00014 0.00022 2.10106 R11 2.08955 0.00005 -0.00003 0.00011 0.00008 2.08963 R12 2.85139 -0.00001 0.00014 -0.00004 0.00010 2.85149 R13 2.10077 0.00010 0.00015 0.00020 0.00034 2.10112 R14 2.08963 0.00001 0.00004 0.00002 0.00006 2.08969 R15 2.05959 0.00003 0.00009 0.00005 0.00014 2.05973 R16 4.15740 0.01800 0.00000 0.00000 0.00000 4.15740 R17 5.27495 0.00028 -0.00268 -0.00511 -0.00778 5.26717 R18 2.60436 -0.00007 -0.00001 -0.00010 -0.00011 2.60425 R19 2.02463 -0.00002 -0.00011 0.00001 -0.00011 2.02453 R20 2.66693 0.00001 0.00005 0.00002 0.00007 2.66699 R21 2.02454 -0.00002 0.00005 -0.00016 -0.00010 2.02444 R22 2.66738 -0.00019 -0.00009 -0.00029 -0.00039 2.66700 R23 2.07351 -0.00002 0.00027 -0.00027 0.00000 2.07351 R24 2.07445 0.00032 0.00048 -0.00054 -0.00006 2.07439 R25 2.74769 0.00010 -0.00018 0.00014 -0.00004 2.74765 R26 2.74816 -0.00005 0.00002 -0.00038 -0.00035 2.74780 A1 2.06615 -0.00002 0.00000 -0.00008 -0.00007 2.06608 A2 2.07690 0.00001 -0.00003 0.00001 -0.00003 2.07688 A3 2.12129 0.00002 0.00014 0.00006 0.00019 2.12149 A4 2.06631 0.00005 -0.00011 -0.00013 -0.00023 2.06609 A5 2.07660 -0.00004 0.00046 0.00014 0.00061 2.07721 A6 2.12161 0.00001 -0.00036 -0.00012 -0.00048 2.12113 A7 2.11505 -0.00003 0.00023 -0.00030 -0.00005 2.11500 A8 2.10624 0.00003 -0.00017 0.00009 -0.00009 2.10615 A9 2.01145 0.00001 -0.00008 0.00009 0.00001 2.01145 A10 1.97599 0.00006 -0.00009 0.00013 0.00006 1.97605 A11 1.87284 -0.00003 -0.00008 -0.00014 -0.00023 1.87260 A12 1.94065 -0.00004 0.00008 -0.00011 -0.00004 1.94061 A13 1.90437 0.00000 0.00011 0.00036 0.00047 1.90484 A14 1.92562 0.00003 0.00016 0.00026 0.00042 1.92604 A15 1.83809 -0.00003 -0.00020 -0.00055 -0.00075 1.83734 A16 1.97612 0.00002 0.00002 -0.00005 0.00000 1.97612 A17 1.90435 0.00001 0.00006 0.00043 0.00048 1.90483 A18 1.92560 0.00005 0.00017 0.00031 0.00048 1.92607 A19 1.87236 -0.00003 -0.00014 -0.00004 -0.00018 1.87218 A20 1.94111 -0.00003 0.00001 -0.00024 -0.00024 1.94087 A21 1.83797 -0.00003 -0.00014 -0.00044 -0.00058 1.83739 A22 2.11365 -0.00002 0.00029 0.00017 0.00048 2.11413 A23 2.10638 0.00004 -0.00010 0.00017 0.00006 2.10644 A24 2.01214 -0.00001 -0.00021 -0.00012 -0.00033 2.01180 A25 1.52609 0.00104 -0.00001 -0.00043 -0.00044 1.52565 A26 2.33834 0.00008 0.00030 0.00157 0.00187 2.34021 A27 1.91466 0.00003 -0.00003 0.00026 0.00023 1.91489 A28 1.95251 -0.00010 -0.00011 -0.00010 -0.00022 1.95230 A29 2.34122 -0.00004 -0.00009 -0.00053 -0.00063 2.34059 A30 1.91449 0.00002 0.00006 -0.00015 -0.00008 1.91441 A31 1.95156 0.00002 0.00016 -0.00060 -0.00044 1.95112 A32 1.88779 -0.00016 0.00036 0.00003 0.00039 1.88818 A33 1.88719 -0.00003 0.00010 0.00048 0.00058 1.88777 A34 1.89593 0.00047 -0.00001 -0.00006 -0.00007 1.89585 A35 1.89623 0.00018 0.00018 -0.00071 -0.00053 1.89569 A36 1.85798 -0.00003 0.00012 0.00018 0.00030 1.85828 A37 1.99024 0.00200 0.00005 0.00264 0.00270 1.99295 A38 1.86511 0.00001 -0.00007 -0.00011 -0.00017 1.86494 A39 1.86503 -0.00004 -0.00013 -0.00032 -0.00044 1.86459 A40 3.78372 0.00031 0.00035 -0.00004 0.00031 3.78403 A41 4.06363 0.00030 0.00061 -0.00010 0.00051 4.06413 D1 -0.00061 0.00001 0.00012 -0.00017 -0.00005 -0.00066 D2 -2.93918 -0.00014 0.00019 0.00037 0.00056 -2.93862 D3 2.93693 0.00007 0.00070 -0.00021 0.00049 2.93741 D4 -0.00164 -0.00008 0.00077 0.00033 0.00109 -0.00055 D5 -0.55560 0.00006 0.00054 0.00029 0.00082 -0.55478 D6 2.93959 0.00002 0.00065 -0.00043 0.00021 2.93980 D7 2.79548 0.00000 -0.00003 0.00034 0.00030 2.79578 D8 0.00749 -0.00004 0.00008 -0.00038 -0.00031 0.00718 D9 0.55341 -0.00008 -0.00035 0.00080 0.00046 0.55387 D10 -2.93998 -0.00006 -0.00040 0.00042 0.00002 -2.93996 D11 -2.79669 0.00007 -0.00030 0.00028 -0.00003 -2.79672 D12 -0.00690 0.00009 -0.00036 -0.00011 -0.00047 -0.00737 D13 1.05965 0.00012 -0.00049 0.00113 0.00063 1.06028 D14 -1.87224 -0.00004 -0.00046 0.00169 0.00122 -1.87101 D15 -0.52366 0.00005 -0.00008 -0.00165 -0.00173 -0.52540 D16 1.57861 0.00007 -0.00005 -0.00121 -0.00127 1.57734 D17 -2.70309 0.00000 -0.00030 -0.00201 -0.00231 -2.70539 D18 2.95176 0.00003 -0.00001 -0.00129 -0.00130 2.95046 D19 -1.22916 0.00004 0.00002 -0.00085 -0.00083 -1.22999 D20 0.77233 -0.00003 -0.00022 -0.00165 -0.00188 0.77046 D21 -0.00594 0.00001 0.00062 0.00164 0.00226 -0.00367 D22 2.07779 0.00000 0.00051 0.00185 0.00236 2.08015 D23 -2.19417 0.00000 0.00047 0.00175 0.00221 -2.19196 D24 -2.09019 0.00001 0.00071 0.00149 0.00219 -2.08800 D25 -0.00647 0.00000 0.00059 0.00170 0.00229 -0.00417 D26 2.00476 0.00000 0.00055 0.00160 0.00214 2.00690 D27 2.18159 0.00003 0.00079 0.00180 0.00259 2.18418 D28 -2.01787 0.00002 0.00068 0.00201 0.00269 -2.01518 D29 -0.00664 0.00002 0.00063 0.00190 0.00253 -0.00411 D30 0.53289 -0.00007 -0.00088 -0.00108 -0.00197 0.53092 D31 -2.94431 -0.00002 -0.00097 -0.00035 -0.00132 -2.94564 D32 -1.56911 -0.00008 -0.00088 -0.00156 -0.00244 -1.57156 D33 1.23687 -0.00003 -0.00096 -0.00083 -0.00180 1.23507 D34 2.71276 -0.00001 -0.00063 -0.00089 -0.00153 2.71123 D35 -0.76445 0.00003 -0.00072 -0.00016 -0.00088 -0.76533 D36 0.77644 0.00093 0.00063 -0.00006 0.00057 0.77702 D37 0.00322 -0.00003 0.00000 -0.00801 -0.00802 -0.00479 D38 -2.68135 -0.00005 -0.00043 -0.00424 -0.00467 -2.68603 D39 2.68328 -0.00006 0.00042 -0.00327 -0.00285 2.68043 D40 -0.00130 -0.00008 -0.00001 0.00051 0.00049 -0.00080 D41 0.07160 0.00009 0.00008 0.00025 0.00033 0.07193 D42 2.86061 0.00011 0.00051 0.00434 0.00484 2.86546 D43 -0.06956 0.00003 -0.00006 -0.00105 -0.00111 -0.07067 D44 -2.86308 0.00004 -0.00033 0.00184 0.00152 -2.86156 D45 0.49450 0.00033 0.00019 -0.00118 -0.00099 0.49351 D46 -1.51992 0.00002 -0.00003 -0.00098 -0.00101 -1.52094 D47 2.13530 -0.00011 0.00046 0.00186 0.00232 2.13762 D48 -1.92833 -0.00040 -0.00015 0.00196 0.00181 -1.92651 D49 0.11076 0.00002 0.00012 0.00119 0.00131 0.11207 D50 -2.13646 0.00015 -0.00064 -0.00123 -0.00188 -2.13834 D51 1.92737 0.00056 0.00002 -0.00121 -0.00119 1.92618 D52 -0.11152 -0.00006 -0.00012 -0.00088 -0.00100 -0.11251 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006655 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-1.659329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532915 1.272672 2.429488 2 6 0 0.874679 1.418604 2.640521 3 6 0 1.458897 2.615915 2.326495 4 6 0 0.700191 3.913635 2.457685 5 6 0 -0.817262 3.756024 2.233452 6 6 0 -1.228877 2.337616 1.924264 7 1 0 -0.974425 0.282145 2.489651 8 1 0 1.469367 0.535688 2.856540 9 1 0 2.544000 2.713175 2.292381 10 1 0 0.878789 4.298438 3.485400 11 1 0 -1.355917 4.062203 3.156677 12 1 0 -2.253761 2.216528 1.573591 13 1 0 1.110608 4.686636 1.781825 14 1 0 -1.164612 4.453379 1.448673 15 6 0 -0.247561 2.332340 -0.044744 16 6 0 1.108520 2.470424 0.158144 17 6 0 0.719924 0.282003 -0.438156 18 1 0 -1.037395 3.012824 -0.291443 19 1 0 1.786422 3.299375 0.127415 20 1 0 0.910783 -0.115085 -1.443074 21 1 0 0.672469 -0.453337 0.375486 22 8 0 1.758732 1.251005 -0.128300 23 8 0 -0.533607 1.018096 -0.472230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430787 0.000000 3 C 2.404626 1.368751 0.000000 4 C 2.914795 2.507799 1.508947 0.000000 5 C 2.507253 2.914087 2.547431 1.542007 0.000000 6 C 1.368839 2.404694 2.731917 2.547484 1.508941 7 H 1.086137 2.175657 3.375523 3.999134 3.486857 8 H 2.175926 1.086212 2.146719 3.487297 3.998434 9 H 3.400184 2.140970 1.089987 2.206368 3.519814 10 H 3.501873 3.001214 2.123786 1.111831 2.176735 11 H 2.997936 3.497226 3.271716 2.176750 1.111863 12 H 2.141198 3.400317 3.809226 3.519606 2.206579 13 H 3.843929 3.387190 2.169299 1.105785 2.187851 14 H 3.387909 3.845655 3.321090 2.187903 1.105817 15 C 2.706685 3.050407 2.935164 3.108195 2.746200 16 C 3.047610 2.706142 2.201290 2.745447 3.109391 17 C 3.282440 3.285432 3.692767 4.644894 4.644271 18 H 3.268959 3.846294 3.639040 3.374666 2.641193 19 H 3.845307 3.268681 2.326014 2.643364 3.379807 20 H 4.359687 4.362253 4.687051 5.611672 5.611459 21 H 2.941255 2.945409 3.720916 4.838054 4.836327 22 O 3.434297 2.911358 2.824695 3.859718 4.299853 23 O 2.912864 3.439897 3.788926 4.300094 3.859718 6 7 8 9 10 6 C 0.000000 7 H 2.146944 0.000000 8 H 3.375885 2.484151 0.000000 9 H 3.809351 4.281137 2.492902 0.000000 10 H 3.274786 4.533930 3.860380 2.590228 0.000000 11 H 2.123483 3.857369 4.528644 4.216187 2.271073 12 H 1.089963 2.493532 4.281688 4.876661 4.219269 13 H 3.318339 4.924218 4.302800 2.491953 1.762556 14 H 2.169508 4.303370 4.926279 4.182577 2.889247 15 C 2.200000 3.339878 3.820111 3.660601 4.194773 16 C 2.932617 3.816169 3.339874 2.583505 3.803294 17 C 3.688414 3.382731 3.388369 4.085791 5.617053 18 H 2.324205 3.898083 4.725448 4.426322 4.425958 19 H 3.639460 4.722934 3.897000 2.367410 3.619114 20 H 4.683253 4.379284 4.384314 4.961862 6.615895 21 H 3.715272 2.779008 2.787265 4.147760 5.682737 22 O 3.784118 3.906725 3.082966 2.935010 4.808324 23 O 2.822714 3.083615 3.914759 4.470798 5.330885 11 12 13 14 15 11 H 0.000000 12 H 2.592065 0.000000 13 H 2.892037 4.178968 0.000000 14 H 1.762638 2.491054 2.311282 0.000000 15 C 3.803943 2.580167 3.274705 2.751378 0.000000 16 C 4.195046 3.656896 2.747352 3.280961 1.378110 17 C 5.614433 4.078274 4.947904 4.950957 2.301018 18 H 3.618313 2.364738 3.422573 2.262606 1.071334 19 H 4.430872 4.425727 2.262364 3.433082 2.258735 20 H 6.614029 4.954899 5.787611 5.791401 3.047454 21 H 5.677982 4.138412 5.346876 5.348126 2.963620 22 O 5.328691 4.464165 3.983994 4.613890 2.280675 23 O 4.807468 2.929258 4.608947 3.986126 1.411313 16 17 18 19 20 16 C 0.000000 17 C 2.301254 0.000000 18 H 2.258601 3.250705 0.000000 19 H 1.071286 3.249896 2.869058 0.000000 20 H 3.047599 1.097254 3.860760 3.858979 0.000000 21 H 2.964078 1.097720 3.922078 3.922407 1.865039 22 O 1.411315 1.453994 3.308920 2.064456 2.076981 23 O 2.281055 1.454075 2.065291 3.308526 2.076753 21 22 23 21 H 0.000000 22 O 2.082918 0.000000 23 O 2.082872 2.329668 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587928 0.711263 1.443627 2 6 0 0.591036 -0.719517 1.440290 3 6 0 1.018792 -1.366510 0.312503 4 6 0 2.080640 -0.767428 -0.576599 5 6 0 2.079551 0.774568 -0.570665 6 6 0 1.013631 1.365394 0.319079 7 1 0 0.077301 1.234790 2.246667 8 1 0 0.083193 -1.249348 2.241060 9 1 0 0.864184 -2.438977 0.194257 10 1 0 3.064269 -1.132683 -0.208861 11 1 0 3.061147 1.138352 -0.196007 12 1 0 0.854457 2.437662 0.205387 13 1 0 1.996920 -1.148118 -1.611406 14 1 0 1.999530 1.163147 -1.602864 15 6 0 -0.636097 0.690361 -0.970388 16 6 0 -0.635022 -0.687747 -0.971965 17 6 0 -2.412288 -0.001162 0.318653 18 1 0 -0.246272 1.436769 -1.632709 19 1 0 -0.247374 -1.432285 -1.637583 20 1 0 -3.451843 -0.001647 -0.032476 21 1 0 -2.265366 -0.001702 1.406496 22 8 0 -1.743841 -1.164914 -0.240774 23 8 0 -1.746055 1.164752 -0.239122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9503926 1.0793400 0.9900890 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0459843857 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 -0.000063 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.860632505567E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9998 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 0.000061586 0.000093193 -0.000025727 2 6 -0.000075803 0.000082992 -0.000052650 3 6 0.002917975 0.001216159 0.017999017 4 6 -0.000125104 -0.000106465 -0.000006693 5 6 0.000119594 -0.000036773 0.000011829 6 6 -0.008176617 -0.000020407 0.016419354 7 1 -0.000030117 -0.000016803 -0.000001915 8 1 -0.000016928 -0.000006445 0.000000379 9 1 -0.000023101 -0.000004040 -0.000028539 10 1 0.000020009 0.000018386 0.000017075 11 1 -0.000027313 0.000028226 0.000008322 12 1 0.000001820 -0.000009094 0.000032357 13 1 0.000026623 0.000037304 -0.000005540 14 1 -0.000011826 0.000003538 -0.000001141 15 6 0.008116546 0.000023833 -0.016193649 16 6 -0.002844336 -0.001238022 -0.018088105 17 6 -0.000014868 -0.000172963 -0.000068129 18 1 0.000014631 -0.000022441 -0.000098566 19 1 -0.000018377 0.000048354 0.000057175 20 1 0.000008648 0.000032620 0.000032227 21 1 0.000017906 -0.000031506 0.000014178 22 8 0.000079587 -0.000004008 -0.000030130 23 8 -0.000020534 0.000084365 0.000008871 ------------------------------------------------------------------- Cartesian Forces: Max 0.018088105 RMS 0.004399401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018217393 RMS 0.002358604 Search for a local minimum. Step number 33 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -9.03D-07 DEPred=-1.66D-06 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 4.8702D+00 5.2590D-02 Trust test= 5.44D-01 RLast= 1.75D-02 DXMaxT set to 2.90D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00177 0.00672 0.01069 0.01356 0.01607 Eigenvalues --- 0.02137 0.02195 0.02352 0.02584 0.02882 Eigenvalues --- 0.03108 0.03696 0.04777 0.04949 0.05310 Eigenvalues --- 0.05723 0.06269 0.06380 0.06684 0.07693 Eigenvalues --- 0.08934 0.09936 0.09968 0.10310 0.12486 Eigenvalues --- 0.12578 0.13370 0.15097 0.15149 0.15492 Eigenvalues --- 0.15672 0.18666 0.20213 0.21094 0.21812 Eigenvalues --- 0.24878 0.27099 0.28968 0.29496 0.30377 Eigenvalues --- 0.31072 0.31743 0.31866 0.33459 0.33694 Eigenvalues --- 0.33904 0.35538 0.36501 0.36827 0.37196 Eigenvalues --- 0.37236 0.38651 0.39298 0.42408 0.43926 Eigenvalues --- 0.46423 0.49264 0.54641 0.67295 0.84050 Eigenvalues --- 1.593481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.12207340D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61936 0.39678 0.00392 -0.08439 0.06433 Iteration 1 RMS(Cart)= 0.00054267 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000313 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70380 -0.00003 0.00004 -0.00011 -0.00007 2.70373 R2 2.58673 -0.00012 -0.00009 -0.00002 -0.00010 2.58663 R3 2.05250 0.00003 -0.00006 0.00011 0.00005 2.05255 R4 2.58656 -0.00008 0.00004 -0.00011 -0.00007 2.58649 R5 2.05264 0.00000 0.00001 0.00001 0.00002 2.05266 R6 2.85150 -0.00002 0.00005 -0.00013 -0.00008 2.85142 R7 2.05978 -0.00002 0.00001 -0.00002 -0.00001 2.05976 R8 4.15984 0.01797 0.00000 0.00000 0.00000 4.15984 R9 2.91397 -0.00005 0.00018 -0.00037 -0.00019 2.91378 R10 2.10106 0.00003 -0.00001 0.00008 0.00007 2.10112 R11 2.08963 0.00004 -0.00005 0.00013 0.00007 2.08970 R12 2.85149 -0.00001 0.00006 -0.00008 -0.00002 2.85147 R13 2.10112 0.00003 -0.00003 0.00012 0.00009 2.10120 R14 2.08969 0.00001 0.00000 0.00002 0.00002 2.08971 R15 2.05973 -0.00001 0.00000 0.00001 0.00001 2.05974 R16 4.15740 0.01822 0.00000 0.00000 0.00000 4.15740 R17 5.26717 0.00032 -0.00198 -0.00063 -0.00261 5.26456 R18 2.60425 -0.00003 0.00002 -0.00007 -0.00005 2.60420 R19 2.02453 0.00000 -0.00003 -0.00001 -0.00003 2.02449 R20 2.66699 -0.00004 0.00003 0.00001 0.00004 2.66704 R21 2.02444 0.00002 0.00006 -0.00002 0.00004 2.02448 R22 2.66700 0.00000 0.00012 -0.00010 0.00002 2.66702 R23 2.07351 -0.00004 0.00012 -0.00019 -0.00007 2.07344 R24 2.07439 0.00027 0.00030 -0.00008 0.00022 2.07461 R25 2.74765 0.00004 -0.00011 0.00033 0.00022 2.74787 R26 2.74780 0.00007 0.00017 -0.00004 0.00013 2.74794 A1 2.06608 0.00004 0.00002 0.00001 0.00003 2.06611 A2 2.07688 0.00000 0.00000 0.00011 0.00010 2.07698 A3 2.12149 -0.00003 -0.00001 -0.00007 -0.00009 2.12140 A4 2.06609 0.00006 0.00003 0.00005 0.00008 2.06617 A5 2.07721 -0.00008 0.00001 -0.00003 -0.00002 2.07718 A6 2.12113 0.00007 -0.00005 0.00000 -0.00005 2.12108 A7 2.11500 -0.00007 0.00008 -0.00017 -0.00009 2.11492 A8 2.10615 0.00005 -0.00002 0.00011 0.00009 2.10625 A9 2.01145 0.00002 -0.00001 0.00007 0.00006 2.01151 A10 1.97605 0.00004 -0.00008 0.00016 0.00009 1.97614 A11 1.87260 -0.00001 0.00000 -0.00005 -0.00005 1.87255 A12 1.94061 -0.00002 0.00009 -0.00014 -0.00005 1.94056 A13 1.90484 -0.00003 -0.00011 0.00027 0.00016 1.90500 A14 1.92604 0.00002 -0.00003 0.00011 0.00007 1.92611 A15 1.83734 -0.00001 0.00015 -0.00038 -0.00023 1.83711 A16 1.97612 0.00002 0.00002 0.00000 0.00004 1.97616 A17 1.90483 -0.00002 -0.00013 0.00027 0.00013 1.90496 A18 1.92607 0.00002 -0.00007 0.00014 0.00007 1.92615 A19 1.87218 -0.00001 0.00002 0.00005 0.00006 1.87224 A20 1.94087 -0.00001 0.00007 -0.00018 -0.00011 1.94076 A21 1.83739 -0.00001 0.00010 -0.00030 -0.00020 1.83719 A22 2.11413 -0.00005 0.00006 0.00002 0.00009 2.11422 A23 2.10644 0.00002 -0.00011 0.00005 -0.00006 2.10637 A24 2.01180 0.00003 -0.00003 -0.00002 -0.00006 2.01174 A25 1.52565 0.00145 0.00062 -0.00007 0.00055 1.52620 A26 2.34021 0.00000 -0.00047 0.00014 -0.00033 2.33989 A27 1.91489 -0.00003 -0.00014 -0.00007 -0.00021 1.91468 A28 1.95230 -0.00001 -0.00004 -0.00059 -0.00063 1.95166 A29 2.34059 -0.00005 0.00021 -0.00014 0.00006 2.34065 A30 1.91441 0.00004 0.00007 0.00011 0.00018 1.91459 A31 1.95112 0.00002 0.00035 0.00019 0.00053 1.95165 A32 1.88818 -0.00015 -0.00003 -0.00009 -0.00012 1.88805 A33 1.88777 -0.00006 -0.00016 0.00024 0.00008 1.88785 A34 1.89585 0.00036 0.00012 0.00000 0.00013 1.89598 A35 1.89569 0.00022 0.00002 -0.00021 -0.00020 1.89550 A36 1.85828 -0.00006 -0.00009 -0.00014 -0.00023 1.85805 A37 1.99295 0.00177 -0.00056 0.00083 0.00028 1.99323 A38 1.86494 0.00000 0.00004 -0.00005 -0.00002 1.86493 A39 1.86459 0.00004 0.00012 0.00009 0.00021 1.86480 A40 3.78403 0.00021 0.00009 -0.00009 0.00000 3.78403 A41 4.06413 0.00023 -0.00020 -0.00016 -0.00036 4.06377 D1 -0.00066 0.00002 0.00052 -0.00034 0.00018 -0.00048 D2 -2.93862 -0.00021 0.00053 -0.00039 0.00014 -2.93848 D3 2.93741 0.00008 0.00052 -0.00010 0.00042 2.93783 D4 -0.00055 -0.00015 0.00053 -0.00015 0.00038 -0.00016 D5 -0.55478 0.00002 -0.00009 0.00039 0.00030 -0.55448 D6 2.93980 0.00002 0.00019 0.00023 0.00042 2.94022 D7 2.79578 -0.00004 -0.00009 0.00012 0.00003 2.79581 D8 0.00718 -0.00004 0.00018 -0.00003 0.00015 0.00733 D9 0.55387 -0.00006 -0.00042 0.00020 -0.00022 0.55365 D10 -2.93996 -0.00006 -0.00025 0.00026 0.00001 -2.93995 D11 -2.79672 0.00016 -0.00043 0.00025 -0.00018 -2.79690 D12 -0.00737 0.00016 -0.00026 0.00031 0.00005 -0.00732 D13 1.06028 0.00002 -0.00068 0.00079 0.00010 1.06038 D14 -1.87101 -0.00021 -0.00068 0.00073 0.00005 -1.87097 D15 -0.52540 0.00005 -0.00006 -0.00018 -0.00024 -0.52564 D16 1.57734 0.00003 -0.00025 0.00022 -0.00003 1.57731 D17 -2.70539 0.00001 -0.00003 -0.00033 -0.00036 -2.70576 D18 2.95046 0.00004 -0.00022 -0.00025 -0.00047 2.94999 D19 -1.22999 0.00003 -0.00041 0.00016 -0.00026 -1.23025 D20 0.77046 0.00000 -0.00019 -0.00040 -0.00059 0.76987 D21 -0.00367 0.00001 0.00045 0.00023 0.00068 -0.00299 D22 2.08015 0.00000 0.00039 0.00048 0.00087 2.08102 D23 -2.19196 -0.00001 0.00039 0.00036 0.00074 -2.19122 D24 -2.08800 0.00001 0.00057 0.00001 0.00058 -2.08742 D25 -0.00417 0.00000 0.00051 0.00026 0.00077 -0.00340 D26 2.00690 -0.00001 0.00051 0.00014 0.00064 2.00754 D27 2.18418 0.00002 0.00048 0.00025 0.00073 2.18491 D28 -2.01518 0.00002 0.00042 0.00050 0.00092 -2.01426 D29 -0.00411 0.00001 0.00042 0.00038 0.00080 -0.00331 D30 0.53092 -0.00003 -0.00040 -0.00034 -0.00074 0.53018 D31 -2.94564 -0.00004 -0.00067 -0.00018 -0.00085 -2.94649 D32 -1.57156 -0.00002 -0.00025 -0.00071 -0.00097 -1.57252 D33 1.23507 -0.00003 -0.00053 -0.00055 -0.00108 1.23399 D34 2.71123 0.00000 -0.00041 -0.00029 -0.00070 2.71053 D35 -0.76533 -0.00001 -0.00069 -0.00013 -0.00082 -0.76614 D36 0.77702 0.00085 0.00077 -0.00058 0.00017 0.77719 D37 -0.00479 0.00010 0.00353 0.00182 0.00536 0.00056 D38 -2.68603 0.00005 0.00167 0.00134 0.00301 -2.68302 D39 2.68043 -0.00002 0.00169 0.00019 0.00188 2.68231 D40 -0.00080 -0.00007 -0.00018 -0.00029 -0.00047 -0.00127 D41 0.07193 0.00010 0.00010 0.00056 0.00067 0.07259 D42 2.86546 0.00001 -0.00142 -0.00051 -0.00193 2.86353 D43 -0.07067 0.00001 0.00017 -0.00009 0.00009 -0.07058 D44 -2.86156 -0.00001 -0.00123 -0.00036 -0.00159 -2.86315 D45 0.49351 0.00025 -0.00015 0.00034 0.00019 0.49370 D46 -1.52094 0.00001 -0.00012 0.00062 0.00050 -1.52044 D47 2.13762 -0.00013 -0.00036 0.00057 0.00022 2.13784 D48 -1.92651 -0.00036 -0.00016 0.00073 0.00058 -1.92594 D49 0.11207 0.00004 -0.00012 0.00041 0.00029 0.11236 D50 -2.13834 0.00015 0.00016 -0.00053 -0.00037 -2.13871 D51 1.92618 0.00041 0.00011 -0.00077 -0.00066 1.92552 D52 -0.11251 -0.00009 0.00001 -0.00059 -0.00058 -0.11310 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002178 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-5.891701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533082 1.272751 2.429464 2 6 0 0.874558 1.418602 2.639999 3 6 0 1.458744 2.615940 2.326179 4 6 0 0.700014 3.913548 2.457848 5 6 0 -0.817346 3.756126 2.233532 6 6 0 -1.229204 2.337728 1.924676 7 1 0 -0.974749 0.282277 2.489839 8 1 0 1.469303 0.535596 2.855535 9 1 0 2.543825 2.713218 2.291675 10 1 0 0.878785 4.298030 3.485691 11 1 0 -1.356199 4.062802 3.156532 12 1 0 -2.254355 2.216709 1.574744 13 1 0 1.110564 4.686854 1.782354 14 1 0 -1.164579 4.453262 1.448494 15 6 0 -0.247335 2.332241 -0.044055 16 6 0 1.108879 2.470365 0.157750 17 6 0 0.720174 0.281767 -0.438180 18 1 0 -1.036758 3.012558 -0.292443 19 1 0 1.786514 3.299604 0.128193 20 1 0 0.910658 -0.115423 -1.443087 21 1 0 0.672864 -0.453329 0.375845 22 8 0 1.759118 1.251030 -0.129048 23 8 0 -0.533343 1.018047 -0.471798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430751 0.000000 3 C 2.404619 1.368713 0.000000 4 C 2.914642 2.507668 1.508905 0.000000 5 C 2.507258 2.914064 2.547389 1.541908 0.000000 6 C 1.368785 2.404640 2.731972 2.547423 1.508930 7 H 1.086165 2.175711 3.375597 3.998998 3.486846 8 H 2.175887 1.086222 2.146662 3.487194 3.998433 9 H 3.400190 2.140984 1.089980 2.206365 3.519731 10 H 3.501614 3.001053 2.123734 1.111866 2.176792 11 H 2.998422 3.497839 3.272125 2.176798 1.111910 12 H 2.141118 3.400271 3.809349 3.519578 2.206536 13 H 3.844011 3.387141 2.169253 1.105824 2.187843 14 H 3.387734 3.845377 3.320829 2.187874 1.105827 15 C 2.706005 3.049184 2.934143 3.107655 2.745863 16 C 3.048114 2.706043 2.201290 2.745978 3.110047 17 C 3.282694 3.285028 3.692631 4.645128 4.644693 18 H 3.269464 3.846172 3.638958 3.375242 2.642268 19 H 3.845063 3.267874 2.325075 2.642859 3.379490 20 H 4.359824 4.361895 4.687015 5.611976 5.611810 21 H 2.941260 2.944690 3.720460 4.837881 4.836449 22 O 3.435205 2.911726 2.825127 3.860406 4.300634 23 O 2.912420 3.438881 3.788184 4.299757 3.859603 6 7 8 9 10 6 C 0.000000 7 H 2.146866 0.000000 8 H 3.375814 2.484210 0.000000 9 H 3.809387 4.281251 2.492904 0.000000 10 H 3.274625 4.533606 3.860274 2.590301 0.000000 11 H 2.123553 3.857765 4.529376 4.216580 2.271307 12 H 1.089969 2.493355 4.281612 4.876787 4.219027 13 H 3.318609 4.924365 4.302715 2.491763 1.762459 14 H 2.169426 4.303202 4.925973 4.182221 2.889568 15 C 2.200000 3.339476 3.818691 3.659420 4.194232 16 C 2.933641 3.816789 3.339354 2.582960 3.803747 17 C 3.689192 3.383203 3.387356 4.085311 5.617142 18 H 2.325521 3.898637 4.724982 4.425816 4.426741 19 H 3.639659 4.722945 3.895993 2.366015 3.618510 20 H 4.683886 4.379593 4.383385 4.961542 6.616074 21 H 3.715742 2.779337 2.785885 4.147038 5.682338 22 O 3.785335 3.907823 3.082787 2.934904 4.808902 23 O 2.822918 3.083422 3.913374 4.469826 5.330488 11 12 13 14 15 11 H 0.000000 12 H 2.591678 0.000000 13 H 2.891838 4.179402 0.000000 14 H 1.762547 2.491128 2.311343 0.000000 15 C 3.803707 2.581083 3.274732 2.750959 0.000000 16 C 4.195850 3.658355 2.748120 3.281236 1.378086 17 C 5.615114 4.079668 4.948532 4.951081 2.301271 18 H 3.619459 2.366919 3.423309 2.263366 1.071316 19 H 4.430571 4.426488 2.262216 3.432648 2.258762 20 H 6.614583 4.956154 5.788377 5.791437 3.047835 21 H 5.678447 4.139454 5.347087 5.348029 2.963525 22 O 5.329756 4.465805 3.984843 4.614210 2.280810 23 O 4.807536 2.930360 4.609097 3.985810 1.411335 16 17 18 19 20 16 C 0.000000 17 C 2.301344 0.000000 18 H 2.258408 3.250426 0.000000 19 H 1.071308 3.250415 2.868832 0.000000 20 H 3.047667 1.097216 3.860140 3.859852 0.000000 21 H 2.964062 1.097835 3.921963 3.922507 1.865272 22 O 1.411327 1.454110 3.308565 2.064844 2.076963 23 O 2.280888 1.454147 2.064866 3.308659 2.076848 21 22 23 21 H 0.000000 22 O 2.083196 0.000000 23 O 2.082878 2.329621 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588235 0.712856 1.442787 2 6 0 0.590375 -0.717892 1.440789 3 6 0 1.018107 -1.366307 0.313857 4 6 0 2.080504 -0.768654 -0.575480 5 6 0 2.080034 0.773248 -0.571470 6 6 0 1.014601 1.365659 0.317784 7 1 0 0.077995 1.237591 2.245322 8 1 0 0.081875 -1.246614 2.241887 9 1 0 0.862826 -2.438772 0.196540 10 1 0 3.063842 -1.134024 -0.206972 11 1 0 3.061938 1.137263 -0.197703 12 1 0 0.856479 2.438006 0.203317 13 1 0 1.997125 -1.150686 -1.609862 14 1 0 1.999844 1.160648 -1.604110 15 6 0 -0.635358 0.689238 -0.970661 16 6 0 -0.635606 -0.688848 -0.971429 17 6 0 -2.412480 -0.000083 0.318728 18 1 0 -0.246671 1.434619 -1.634775 19 1 0 -0.247104 -1.434213 -1.635656 20 1 0 -3.452013 -0.000193 -0.032346 21 1 0 -2.265182 0.000317 1.406637 22 8 0 -1.744848 -1.164763 -0.240040 23 8 0 -1.745331 1.164858 -0.240173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505713 1.0792765 0.9899972 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0435770043 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000540 0.000023 0.000185 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.860688143564E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9998 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 0.000050240 0.000036023 0.000017913 2 6 -0.000046849 0.000028481 -0.000022631 3 6 0.002947491 0.001209462 0.017997327 4 6 -0.000069021 -0.000047868 0.000002884 5 6 0.000060167 -0.000017558 0.000013622 6 6 -0.008175163 0.000027555 0.016366594 7 1 -0.000014580 -0.000012742 -0.000005989 8 1 -0.000017447 -0.000008034 0.000005219 9 1 -0.000016269 -0.000005031 -0.000006860 10 1 0.000004752 0.000009188 0.000012367 11 1 -0.000008038 0.000014720 -0.000001458 12 1 0.000013887 -0.000004404 0.000001688 13 1 0.000013107 0.000027920 -0.000007225 14 1 -0.000005916 0.000007450 -0.000006568 15 6 0.008111491 -0.000014322 -0.016386873 16 6 -0.002842071 -0.001222929 -0.017961280 17 6 -0.000044622 -0.000071464 0.000002084 18 1 -0.000020487 0.000012122 -0.000003245 19 1 -0.000005570 0.000006016 -0.000006590 20 1 0.000002017 0.000022169 0.000033053 21 1 0.000041374 0.000006360 -0.000037591 22 8 0.000033684 0.000007929 -0.000007303 23 8 -0.000012179 -0.000011042 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.017997327 RMS 0.004399104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018124197 RMS 0.002357259 Search for a local minimum. Step number 34 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -5.56D-07 DEPred=-5.89D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 8.36D-03 DXMaxT set to 2.90D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 0 0 0 0 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00172 0.00671 0.01143 0.01383 0.01642 Eigenvalues --- 0.02153 0.02237 0.02360 0.02630 0.02882 Eigenvalues --- 0.03170 0.03717 0.04801 0.04973 0.05301 Eigenvalues --- 0.05565 0.06208 0.06409 0.06673 0.07709 Eigenvalues --- 0.09164 0.09950 0.10066 0.10314 0.12514 Eigenvalues --- 0.12662 0.13208 0.15108 0.15119 0.15463 Eigenvalues --- 0.15723 0.18787 0.20208 0.21110 0.21621 Eigenvalues --- 0.24850 0.27258 0.28999 0.29424 0.30384 Eigenvalues --- 0.31119 0.31734 0.31981 0.33470 0.33693 Eigenvalues --- 0.33886 0.35403 0.36223 0.36610 0.37195 Eigenvalues --- 0.37233 0.38672 0.39447 0.42426 0.43885 Eigenvalues --- 0.46431 0.49223 0.54428 0.66386 0.84297 Eigenvalues --- 1.668331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.09425402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05104 -0.01941 -0.03919 -0.00067 0.00824 Iteration 1 RMS(Cart)= 0.00018545 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70373 -0.00002 -0.00003 -0.00005 -0.00008 2.70364 R2 2.58663 -0.00005 -0.00001 -0.00003 -0.00004 2.58659 R3 2.05255 0.00002 0.00004 0.00002 0.00006 2.05261 R4 2.58649 -0.00004 -0.00002 0.00005 0.00002 2.58651 R5 2.05266 -0.00003 0.00002 0.00000 0.00002 2.05269 R6 2.85142 0.00002 -0.00003 0.00004 0.00001 2.85143 R7 2.05976 -0.00002 -0.00002 -0.00003 -0.00005 2.05971 R8 4.15984 0.01805 0.00000 0.00000 0.00000 4.15984 R9 2.91378 -0.00002 0.00002 -0.00010 -0.00008 2.91370 R10 2.10112 0.00002 0.00000 0.00005 0.00006 2.10118 R11 2.08970 0.00003 0.00001 0.00008 0.00009 2.08980 R12 2.85147 0.00000 -0.00002 0.00003 0.00001 2.85147 R13 2.10120 0.00001 -0.00001 0.00005 0.00004 2.10124 R14 2.08971 0.00001 -0.00001 0.00004 0.00004 2.08975 R15 2.05974 -0.00001 -0.00002 -0.00002 -0.00004 2.05971 R16 4.15740 0.01812 0.00000 0.00000 0.00000 4.15740 R17 5.26456 0.00033 -0.00143 0.00091 -0.00052 5.26404 R18 2.60420 0.00000 0.00002 0.00007 0.00010 2.60430 R19 2.02449 0.00002 0.00002 0.00002 0.00005 2.02454 R20 2.66704 -0.00004 -0.00001 0.00007 0.00006 2.66709 R21 2.02448 0.00000 -0.00002 0.00001 0.00000 2.02448 R22 2.66702 -0.00004 0.00001 0.00000 0.00001 2.66703 R23 2.07344 -0.00004 -0.00006 -0.00007 -0.00013 2.07331 R24 2.07461 0.00022 -0.00003 -0.00012 -0.00014 2.07446 R25 2.74787 0.00001 0.00007 0.00002 0.00009 2.74796 R26 2.74794 0.00001 0.00006 0.00000 0.00005 2.74799 A1 2.06611 0.00002 0.00001 0.00001 0.00001 2.06612 A2 2.07698 -0.00001 0.00002 0.00003 0.00006 2.07704 A3 2.12140 -0.00001 -0.00004 -0.00007 -0.00010 2.12130 A4 2.06617 0.00006 0.00003 0.00003 0.00006 2.06623 A5 2.07718 -0.00004 -0.00014 0.00006 -0.00007 2.07711 A6 2.12108 0.00002 0.00007 -0.00004 0.00003 2.12111 A7 2.11492 -0.00006 -0.00006 -0.00009 -0.00015 2.11477 A8 2.10625 0.00004 0.00005 0.00001 0.00006 2.10630 A9 2.01151 0.00002 0.00004 0.00006 0.00010 2.01161 A10 1.97614 0.00003 0.00002 0.00003 0.00004 1.97619 A11 1.87255 0.00000 0.00000 0.00002 0.00002 1.87257 A12 1.94056 -0.00002 -0.00001 0.00001 0.00000 1.94055 A13 1.90500 -0.00004 -0.00002 0.00004 0.00002 1.90502 A14 1.92611 0.00002 -0.00001 0.00003 0.00001 1.92612 A15 1.83711 0.00000 0.00002 -0.00014 -0.00012 1.83699 A16 1.97616 0.00002 0.00000 0.00001 0.00001 1.97617 A17 1.90496 -0.00002 -0.00001 0.00004 0.00002 1.90499 A18 1.92615 0.00001 -0.00001 0.00003 0.00002 1.92617 A19 1.87224 -0.00001 0.00003 0.00002 0.00005 1.87228 A20 1.94076 0.00000 -0.00001 0.00001 0.00000 1.94076 A21 1.83719 0.00000 0.00001 -0.00012 -0.00011 1.83708 A22 2.11422 -0.00004 -0.00001 -0.00005 -0.00005 2.11416 A23 2.10637 0.00002 0.00000 -0.00002 -0.00001 2.10636 A24 2.01174 0.00002 0.00003 0.00004 0.00007 2.01181 A25 1.52620 0.00146 0.00029 -0.00017 0.00012 1.52632 A26 2.33989 0.00000 -0.00003 0.00011 0.00009 2.33997 A27 1.91468 -0.00002 0.00001 -0.00005 -0.00004 1.91464 A28 1.95166 0.00001 0.00003 -0.00003 -0.00001 1.95166 A29 2.34065 -0.00003 -0.00002 -0.00012 -0.00015 2.34051 A30 1.91459 0.00002 0.00000 0.00000 0.00000 1.91459 A31 1.95165 0.00000 0.00001 0.00003 0.00003 1.95168 A32 1.88805 -0.00012 -0.00005 -0.00011 -0.00015 1.88790 A33 1.88785 -0.00010 0.00003 0.00002 0.00005 1.88790 A34 1.89598 0.00031 0.00005 0.00001 0.00005 1.89603 A35 1.89550 0.00027 -0.00009 0.00001 -0.00008 1.89542 A36 1.85805 -0.00003 -0.00003 -0.00002 -0.00005 1.85800 A37 1.99323 0.00180 0.00021 -0.00003 0.00018 1.99340 A38 1.86493 0.00000 0.00000 0.00003 0.00003 1.86496 A39 1.86480 0.00002 0.00001 0.00005 0.00005 1.86485 A40 3.78403 0.00019 0.00000 -0.00010 -0.00010 3.78393 A41 4.06377 0.00027 -0.00010 -0.00004 -0.00015 4.06362 D1 -0.00048 0.00002 0.00011 0.00011 0.00022 -0.00026 D2 -2.93848 -0.00020 0.00029 -0.00018 0.00011 -2.93836 D3 2.93783 0.00007 0.00006 -0.00004 0.00002 2.93785 D4 -0.00016 -0.00015 0.00024 -0.00033 -0.00008 -0.00025 D5 -0.55448 0.00002 -0.00003 -0.00012 -0.00015 -0.55463 D6 2.94022 0.00001 -0.00012 -0.00005 -0.00017 2.94005 D7 2.79581 -0.00003 0.00002 0.00002 0.00003 2.79584 D8 0.00733 -0.00004 -0.00007 0.00009 0.00001 0.00734 D9 0.55365 -0.00006 0.00000 -0.00001 -0.00001 0.55364 D10 -2.93995 -0.00007 0.00007 -0.00004 0.00003 -2.93991 D11 -2.79690 0.00016 -0.00022 0.00030 0.00008 -2.79682 D12 -0.00732 0.00015 -0.00014 0.00027 0.00013 -0.00719 D13 1.06038 0.00007 -0.00004 0.00026 0.00022 1.06060 D14 -1.87097 -0.00016 0.00016 -0.00005 0.00011 -1.87086 D15 -0.52564 0.00005 -0.00019 -0.00009 -0.00029 -0.52592 D16 1.57731 0.00002 -0.00021 -0.00001 -0.00021 1.57710 D17 -2.70576 0.00001 -0.00018 -0.00015 -0.00034 -2.70609 D18 2.94999 0.00005 -0.00027 -0.00006 -0.00032 2.94966 D19 -1.23025 0.00002 -0.00028 0.00003 -0.00025 -1.23050 D20 0.76987 0.00001 -0.00026 -0.00012 -0.00038 0.76949 D21 -0.00299 0.00001 0.00027 0.00009 0.00036 -0.00263 D22 2.08102 0.00000 0.00029 0.00015 0.00045 2.08147 D23 -2.19122 -0.00001 0.00029 0.00005 0.00034 -2.19088 D24 -2.08742 0.00001 0.00027 0.00002 0.00029 -2.08713 D25 -0.00340 0.00000 0.00029 0.00008 0.00037 -0.00303 D26 2.00754 0.00000 0.00029 -0.00002 0.00026 2.00781 D27 2.18491 0.00003 0.00026 0.00015 0.00041 2.18532 D28 -2.01426 0.00002 0.00029 0.00020 0.00049 -2.01377 D29 -0.00331 0.00001 0.00028 0.00010 0.00038 -0.00293 D30 0.53018 -0.00004 -0.00018 0.00002 -0.00016 0.53002 D31 -2.94649 -0.00003 -0.00010 -0.00006 -0.00016 -2.94665 D32 -1.57252 -0.00002 -0.00018 -0.00005 -0.00023 -1.57275 D33 1.23399 -0.00001 -0.00010 -0.00013 -0.00022 1.23376 D34 2.71053 -0.00001 -0.00020 0.00007 -0.00012 2.71041 D35 -0.76614 0.00000 -0.00012 0.00000 -0.00012 -0.76626 D36 0.77719 0.00074 0.00006 -0.00023 -0.00017 0.77702 D37 0.00056 0.00000 -0.00004 -0.00017 -0.00020 0.00036 D38 -2.68302 0.00002 0.00000 0.00010 0.00010 -2.68292 D39 2.68231 -0.00002 0.00000 -0.00009 -0.00009 2.68222 D40 -0.00127 -0.00001 0.00004 0.00018 0.00021 -0.00106 D41 0.07259 0.00004 0.00006 -0.00018 -0.00013 0.07246 D42 2.86353 0.00003 0.00007 -0.00008 -0.00001 2.86352 D43 -0.07058 -0.00003 -0.00012 -0.00009 -0.00021 -0.07079 D44 -2.86315 -0.00001 -0.00008 0.00015 0.00008 -2.86308 D45 0.49370 0.00013 -0.00010 0.00021 0.00011 0.49381 D46 -1.52044 -0.00015 -0.00004 0.00023 0.00019 -1.52025 D47 2.13784 -0.00013 0.00014 -0.00006 0.00007 2.13791 D48 -1.92594 -0.00040 0.00024 -0.00002 0.00022 -1.92571 D49 0.11236 0.00006 0.00014 -0.00002 0.00012 0.11249 D50 -2.13871 0.00014 -0.00007 0.00025 0.00018 -2.13852 D51 1.92552 0.00043 -0.00013 0.00012 -0.00001 1.92551 D52 -0.11310 -0.00006 -0.00012 0.00012 0.00000 -0.11310 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.549738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3688 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3687 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5089 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2013 -DE/DX = 0.018 ! ! R9 R(4,5) 1.5419 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1119 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1058 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5089 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1119 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1058 -DE/DX = 0.0 ! ! R15 R(6,12) 1.09 -DE/DX = 0.0 ! ! R16 R(6,15) 2.2 -DE/DX = 0.0181 ! ! R17 R(8,21) 2.7859 -DE/DX = 0.0003 ! ! R18 R(15,16) 1.3781 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0713 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4113 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0713 -DE/DX = 0.0 ! ! R22 R(16,22) 1.4113 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0978 -DE/DX = 0.0002 ! ! R25 R(17,22) 1.4541 -DE/DX = 0.0 ! ! R26 R(17,23) 1.4541 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.3794 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0021 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5471 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.3826 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 119.0139 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.529 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.1759 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 120.679 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.2512 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.2245 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.2892 -DE/DX = 0.0 ! ! A12 A(3,4,13) 111.1856 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.1484 -DE/DX = 0.0 ! ! A14 A(5,4,13) 110.3578 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.2587 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.2254 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.1463 -DE/DX = 0.0 ! ! A18 A(4,5,14) 110.36 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.2713 -DE/DX = 0.0 ! ! A20 A(6,5,14) 111.1974 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.263 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.1357 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.6863 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.2644 -DE/DX = 0.0 ! ! A25 A(2,8,21) 87.4447 -DE/DX = 0.0015 ! ! A26 A(16,15,18) 134.0656 -DE/DX = 0.0 ! ! A27 A(16,15,23) 109.7032 -DE/DX = 0.0 ! ! A28 A(18,15,23) 111.822 -DE/DX = 0.0 ! ! A29 A(15,16,19) 134.1096 -DE/DX = 0.0 ! ! A30 A(15,16,22) 109.6981 -DE/DX = 0.0 ! ! A31 A(19,16,22) 111.8214 -DE/DX = 0.0 ! ! A32 A(20,17,22) 108.1776 -DE/DX = -0.0001 ! ! A33 A(20,17,23) 108.166 -DE/DX = -0.0001 ! ! A34 A(21,17,22) 108.6316 -DE/DX = 0.0003 ! ! A35 A(21,17,23) 108.6041 -DE/DX = 0.0003 ! ! A36 A(22,17,23) 106.4585 -DE/DX = 0.0 ! ! A37 A(8,21,17) 114.2034 -DE/DX = 0.0018 ! ! A38 A(16,22,17) 106.8523 -DE/DX = 0.0 ! ! A39 A(15,23,17) 106.845 -DE/DX = 0.0 ! ! A40 L(20,17,21,22,-1) 216.8092 -DE/DX = 0.0002 ! ! A41 L(20,17,21,22,-2) 232.8369 -DE/DX = 0.0003 ! ! D1 D(6,1,2,3) -0.0277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -168.3624 -DE/DX = -0.0002 ! ! D3 D(7,1,2,3) 168.3252 -DE/DX = 0.0001 ! ! D4 D(7,1,2,8) -0.0094 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) -31.7694 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 168.4622 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 160.1882 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4198 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 31.722 -DE/DX = -0.0001 ! ! D10 D(1,2,3,9) -168.4466 -DE/DX = -0.0001 ! ! D11 D(8,2,3,4) -160.2506 -DE/DX = 0.0002 ! ! D12 D(8,2,3,9) -0.4192 -DE/DX = 0.0002 ! ! D13 D(1,2,8,21) 60.7553 -DE/DX = 0.0001 ! ! D14 D(3,2,8,21) -107.1986 -DE/DX = -0.0002 ! ! D15 D(2,3,4,5) -30.1169 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 90.3735 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -155.0285 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) 169.0217 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) -70.4879 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 44.1101 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1716 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 119.2337 -DE/DX = 0.0 ! ! D23 D(3,4,5,14) -125.5475 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) -119.6002 -DE/DX = 0.0 ! ! D25 D(10,4,5,11) -0.195 -DE/DX = 0.0 ! ! D26 D(10,4,5,14) 115.0238 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) 125.1863 -DE/DX = 0.0 ! ! D28 D(13,4,5,11) -115.4085 -DE/DX = 0.0 ! ! D29 D(13,4,5,14) -0.1897 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 30.3773 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -168.8215 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -90.0988 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 70.7023 -DE/DX = 0.0 ! ! D34 D(14,5,6,1) 155.302 -DE/DX = 0.0 ! ! D35 D(14,5,6,12) -43.8968 -DE/DX = 0.0 ! ! D36 D(2,8,21,17) 44.5297 -DE/DX = 0.0007 ! ! D37 D(18,15,16,19) 0.0323 -DE/DX = 0.0 ! ! D38 D(18,15,16,22) -153.7258 -DE/DX = 0.0 ! ! D39 D(23,15,16,19) 153.6852 -DE/DX = 0.0 ! ! D40 D(23,15,16,22) -0.073 -DE/DX = 0.0 ! ! D41 D(16,15,23,17) 4.1592 -DE/DX = 0.0 ! ! D42 D(18,15,23,17) 164.0682 -DE/DX = 0.0 ! ! D43 D(15,16,22,17) -4.0441 -DE/DX = 0.0 ! ! D44 D(19,16,22,17) -164.0466 -DE/DX = 0.0 ! ! D45 D(22,17,21,8) 28.2872 -DE/DX = 0.0001 ! ! D46 D(23,17,21,8) -87.1148 -DE/DX = -0.0002 ! ! D47 D(20,17,22,16) 122.489 -DE/DX = -0.0001 ! ! D48 D(21,17,22,16) -110.348 -DE/DX = -0.0004 ! ! D49 D(23,17,22,16) 6.438 -DE/DX = 0.0001 ! ! D50 D(20,17,23,15) -122.5388 -DE/DX = 0.0001 ! ! D51 D(21,17,23,15) 110.3243 -DE/DX = 0.0004 ! ! D52 D(22,17,23,15) -6.48 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533082 1.272751 2.429464 2 6 0 0.874558 1.418602 2.639999 3 6 0 1.458744 2.615940 2.326179 4 6 0 0.700014 3.913548 2.457848 5 6 0 -0.817346 3.756126 2.233532 6 6 0 -1.229204 2.337728 1.924676 7 1 0 -0.974749 0.282277 2.489839 8 1 0 1.469303 0.535596 2.855535 9 1 0 2.543825 2.713218 2.291675 10 1 0 0.878785 4.298030 3.485691 11 1 0 -1.356199 4.062802 3.156532 12 1 0 -2.254355 2.216709 1.574744 13 1 0 1.110564 4.686854 1.782354 14 1 0 -1.164579 4.453262 1.448494 15 6 0 -0.247335 2.332241 -0.044055 16 6 0 1.108879 2.470365 0.157750 17 6 0 0.720174 0.281767 -0.438180 18 1 0 -1.036758 3.012558 -0.292443 19 1 0 1.786514 3.299604 0.128193 20 1 0 0.910658 -0.115423 -1.443087 21 1 0 0.672864 -0.453329 0.375845 22 8 0 1.759118 1.251030 -0.129048 23 8 0 -0.533343 1.018047 -0.471798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430751 0.000000 3 C 2.404619 1.368713 0.000000 4 C 2.914642 2.507668 1.508905 0.000000 5 C 2.507258 2.914064 2.547389 1.541908 0.000000 6 C 1.368785 2.404640 2.731972 2.547423 1.508930 7 H 1.086165 2.175711 3.375597 3.998998 3.486846 8 H 2.175887 1.086222 2.146662 3.487194 3.998433 9 H 3.400190 2.140984 1.089980 2.206365 3.519731 10 H 3.501614 3.001053 2.123734 1.111866 2.176792 11 H 2.998422 3.497839 3.272125 2.176798 1.111910 12 H 2.141118 3.400271 3.809349 3.519578 2.206536 13 H 3.844011 3.387141 2.169253 1.105824 2.187843 14 H 3.387734 3.845377 3.320829 2.187874 1.105827 15 C 2.706005 3.049184 2.934143 3.107655 2.745863 16 C 3.048114 2.706043 2.201290 2.745978 3.110047 17 C 3.282694 3.285028 3.692631 4.645128 4.644693 18 H 3.269464 3.846172 3.638958 3.375242 2.642268 19 H 3.845063 3.267874 2.325075 2.642859 3.379490 20 H 4.359824 4.361895 4.687015 5.611976 5.611810 21 H 2.941260 2.944690 3.720460 4.837881 4.836449 22 O 3.435205 2.911726 2.825127 3.860406 4.300634 23 O 2.912420 3.438881 3.788184 4.299757 3.859603 6 7 8 9 10 6 C 0.000000 7 H 2.146866 0.000000 8 H 3.375814 2.484210 0.000000 9 H 3.809387 4.281251 2.492904 0.000000 10 H 3.274625 4.533606 3.860274 2.590301 0.000000 11 H 2.123553 3.857765 4.529376 4.216580 2.271307 12 H 1.089969 2.493355 4.281612 4.876787 4.219027 13 H 3.318609 4.924365 4.302715 2.491763 1.762459 14 H 2.169426 4.303202 4.925973 4.182221 2.889568 15 C 2.200000 3.339476 3.818691 3.659420 4.194232 16 C 2.933641 3.816789 3.339354 2.582960 3.803747 17 C 3.689192 3.383203 3.387356 4.085311 5.617142 18 H 2.325521 3.898637 4.724982 4.425816 4.426741 19 H 3.639659 4.722945 3.895993 2.366015 3.618510 20 H 4.683886 4.379593 4.383385 4.961542 6.616074 21 H 3.715742 2.779337 2.785885 4.147038 5.682338 22 O 3.785335 3.907823 3.082787 2.934904 4.808902 23 O 2.822918 3.083422 3.913374 4.469826 5.330488 11 12 13 14 15 11 H 0.000000 12 H 2.591678 0.000000 13 H 2.891838 4.179402 0.000000 14 H 1.762547 2.491128 2.311343 0.000000 15 C 3.803707 2.581083 3.274732 2.750959 0.000000 16 C 4.195850 3.658355 2.748120 3.281236 1.378086 17 C 5.615114 4.079668 4.948532 4.951081 2.301271 18 H 3.619459 2.366919 3.423309 2.263366 1.071316 19 H 4.430571 4.426488 2.262216 3.432648 2.258762 20 H 6.614583 4.956154 5.788377 5.791437 3.047835 21 H 5.678447 4.139454 5.347087 5.348029 2.963525 22 O 5.329756 4.465805 3.984843 4.614210 2.280810 23 O 4.807536 2.930360 4.609097 3.985810 1.411335 16 17 18 19 20 16 C 0.000000 17 C 2.301344 0.000000 18 H 2.258408 3.250426 0.000000 19 H 1.071308 3.250415 2.868832 0.000000 20 H 3.047667 1.097216 3.860140 3.859852 0.000000 21 H 2.964062 1.097835 3.921963 3.922507 1.865272 22 O 1.411327 1.454110 3.308565 2.064844 2.076963 23 O 2.280888 1.454147 2.064866 3.308659 2.076848 21 22 23 21 H 0.000000 22 O 2.083196 0.000000 23 O 2.082878 2.329621 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588235 0.712856 1.442787 2 6 0 0.590375 -0.717892 1.440789 3 6 0 1.018107 -1.366307 0.313857 4 6 0 2.080504 -0.768654 -0.575480 5 6 0 2.080034 0.773248 -0.571470 6 6 0 1.014601 1.365659 0.317784 7 1 0 0.077995 1.237591 2.245322 8 1 0 0.081875 -1.246614 2.241887 9 1 0 0.862826 -2.438772 0.196540 10 1 0 3.063842 -1.134024 -0.206972 11 1 0 3.061938 1.137263 -0.197703 12 1 0 0.856479 2.438006 0.203317 13 1 0 1.997125 -1.150686 -1.609862 14 1 0 1.999844 1.160648 -1.604110 15 6 0 -0.635358 0.689238 -0.970661 16 6 0 -0.635606 -0.688848 -0.971429 17 6 0 -2.412480 -0.000083 0.318728 18 1 0 -0.246671 1.434619 -1.634775 19 1 0 -0.247104 -1.434213 -1.635656 20 1 0 -3.452013 -0.000193 -0.032346 21 1 0 -2.265182 0.000317 1.406637 22 8 0 -1.744848 -1.164763 -0.240040 23 8 0 -1.745331 1.164858 -0.240173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505713 1.0792765 0.9899972 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16766 -1.08728 -1.05801 -0.96544 -0.95409 Alpha occ. eigenvalues -- -0.94914 -0.87043 -0.80284 -0.79114 -0.76392 Alpha occ. eigenvalues -- -0.65928 -0.63373 -0.62285 -0.60041 -0.58298 Alpha occ. eigenvalues -- -0.56831 -0.55520 -0.53058 -0.50639 -0.49872 Alpha occ. eigenvalues -- -0.49243 -0.48474 -0.46346 -0.46265 -0.44431 Alpha occ. eigenvalues -- -0.43081 -0.42323 -0.39017 -0.31169 -0.30041 Alpha virt. eigenvalues -- 0.01776 0.02420 0.06103 0.08300 0.08721 Alpha virt. eigenvalues -- 0.11203 0.14361 0.14853 0.16305 0.17153 Alpha virt. eigenvalues -- 0.17247 0.18317 0.18438 0.18887 0.19173 Alpha virt. eigenvalues -- 0.20443 0.20845 0.20896 0.21236 0.21754 Alpha virt. eigenvalues -- 0.22040 0.22664 0.23050 0.23505 0.24076 Alpha virt. eigenvalues -- 0.24165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171793 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171300 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.262634 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.262770 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.104417 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856772 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866769 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857358 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857303 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866725 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870969 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870960 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.002043 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002052 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.787321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819033 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.819000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872604 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873665 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421363 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421487 Mulliken charges: 1 1 C -0.171793 2 C -0.171300 3 C -0.104891 4 C -0.262634 5 C -0.262770 6 C -0.104417 7 H 0.143228 8 H 0.143227 9 H 0.133231 10 H 0.142642 11 H 0.142697 12 H 0.133275 13 H 0.129031 14 H 0.129040 15 C -0.002043 16 C -0.002052 17 C 0.212679 18 H 0.180967 19 H 0.181000 20 H 0.127396 21 H 0.126335 22 O -0.421363 23 O -0.421487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028565 2 C -0.028073 3 C 0.028340 4 C 0.009040 5 C 0.008966 6 C 0.028859 15 C 0.178924 16 C 0.178949 17 C 0.466410 22 O -0.421363 23 O -0.421487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1344 Y= 0.0011 Z= -0.8267 Tot= 1.4037 N-N= 3.820435770043D+02 E-N=-6.878216593299D+02 KE=-3.753820957316D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C9H12O2|MMN115|14-Nov-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||exercise2_TS_endo_opt_min_pm6_trial1||0,1|C,-0.5330822249,1.2727 513187,2.4294635749|C,0.8745577169,1.4186019554,2.639998795|C,1.458743 6009,2.6159398826,2.3261786236|C,0.7000139405,3.9135479111,2.457847681 4|C,-0.8173459983,3.7561256364,2.2335315785|C,-1.2292039808,2.33772782 09,1.9246759285|H,-0.974749274,0.2822771912,2.4898390089|H,1.469303381 5,0.5355962641,2.8555354828|H,2.5438253037,2.7132179479,2.2916753586|H ,0.8787853578,4.2980304082,3.4856905492|H,-1.3561991899,4.0628019241,3 .1565322209|H,-2.254355383,2.2167094453,1.5747437609|H,1.1105644522,4. 6868542288,1.7823540694|H,-1.1645791705,4.4532621189,1.4484939283|C,-0 .2473346858,2.332240657,-0.0440553646|C,1.1088791877,2.4703653234,0.15 77501799|C,0.7201742106,0.2817674726,-0.4381797079|H,-1.0367580736,3.0 125584515,-0.2924428224|H,1.7865144527,3.299604294,0.1281929828|H,0.91 06583569,-0.1154232768,-1.4430871308|H,0.6728638152,-0.4533293794,0.37 58451308|O,1.759118139,1.2510296575,-0.1290480444|O,-0.5333426146,1.01 80473866,-0.4717975341||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00860 69|RMSD=9.308e-009|RMSF=4.399e-003|Dipole=-0.0730274,0.533294,0.123433 8|PG=C01 [X(C9H12O2)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 31 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:17:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.chk" ------------------------------------ exercise2_TS_endo_opt_min_pm6_trial1 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5330822249,1.2727513187,2.4294635749 C,0,0.8745577169,1.4186019554,2.639998795 C,0,1.4587436009,2.6159398826,2.3261786236 C,0,0.7000139405,3.9135479111,2.4578476814 C,0,-0.8173459983,3.7561256364,2.2335315785 C,0,-1.2292039808,2.3377278209,1.9246759285 H,0,-0.974749274,0.2822771912,2.4898390089 H,0,1.4693033815,0.5355962641,2.8555354828 H,0,2.5438253037,2.7132179479,2.2916753586 H,0,0.8787853578,4.2980304082,3.4856905492 H,0,-1.3561991899,4.0628019241,3.1565322209 H,0,-2.254355383,2.2167094453,1.5747437609 H,0,1.1105644522,4.6868542288,1.7823540694 H,0,-1.1645791705,4.4532621189,1.4484939283 C,0,-0.2473346858,2.332240657,-0.0440553646 C,0,1.1088791877,2.4703653234,0.1577501799 C,0,0.7201742106,0.2817674726,-0.4381797079 H,0,-1.0367580736,3.0125584515,-0.2924428224 H,0,1.7865144527,3.299604294,0.1281929828 H,0,0.9106583569,-0.1154232768,-1.4430871308 H,0,0.6728638152,-0.4533293794,0.3758451308 O,0,1.759118139,1.2510296575,-0.1290480444 O,0,-0.5333426146,1.0180473866,-0.4717975341 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3688 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3687 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5089 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2013 frozen, calculate D2E/DX2 analyt! ! R9 R(4,5) 1.5419 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1119 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1058 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5089 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1058 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.2 frozen, calculate D2E/DX2 analyt! ! R17 R(8,21) 2.7859 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3781 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0713 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4113 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0713 calculate D2E/DX2 analytically ! ! R22 R(16,22) 1.4113 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.0978 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4541 calculate D2E/DX2 analytically ! ! R26 R(17,23) 1.4541 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.3794 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0021 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5471 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.3826 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.0139 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.529 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1759 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.679 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 115.2512 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.2245 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.2892 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 111.1856 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.1484 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 110.3578 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.2587 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.2254 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.1463 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 110.36 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.2713 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 111.1974 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.263 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.1357 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.6863 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.2644 calculate D2E/DX2 analytically ! ! A25 A(2,8,21) 87.4447 calculate D2E/DX2 analytically ! ! A26 A(16,15,18) 134.0656 calculate D2E/DX2 analytically ! ! A27 A(16,15,23) 109.7032 calculate D2E/DX2 analytically ! ! A28 A(18,15,23) 111.822 calculate D2E/DX2 analytically ! ! A29 A(15,16,19) 134.1096 calculate D2E/DX2 analytically ! ! A30 A(15,16,22) 109.6981 calculate D2E/DX2 analytically ! ! A31 A(19,16,22) 111.8214 calculate D2E/DX2 analytically ! ! A32 A(20,17,22) 108.1776 calculate D2E/DX2 analytically ! ! A33 A(20,17,23) 108.166 calculate D2E/DX2 analytically ! ! A34 A(21,17,22) 108.6316 calculate D2E/DX2 analytically ! ! A35 A(21,17,23) 108.6041 calculate D2E/DX2 analytically ! ! A36 A(22,17,23) 106.4585 calculate D2E/DX2 analytically ! ! A37 A(8,21,17) 114.2034 calculate D2E/DX2 analytically ! ! A38 A(16,22,17) 106.8523 calculate D2E/DX2 analytically ! ! A39 A(15,23,17) 106.845 calculate D2E/DX2 analytically ! ! A40 L(20,17,21,22,-1) 216.8092 calculate D2E/DX2 analytically ! ! A41 L(20,17,21,22,-2) 232.8369 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.3624 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 168.3252 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0094 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -31.7694 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 168.4622 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 160.1882 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.4198 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 31.722 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -168.4466 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -160.2506 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.4192 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,21) 60.7553 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,21) -107.1986 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -30.1169 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 90.3735 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -155.0285 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) 169.0217 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) -70.4879 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 44.1101 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.1716 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 119.2337 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,14) -125.5475 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,6) -119.6002 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,11) -0.195 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,14) 115.0238 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,6) 125.1863 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,11) -115.4085 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,14) -0.1897 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 30.3773 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -168.8215 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -90.0988 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 70.7023 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,1) 155.302 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,12) -43.8968 calculate D2E/DX2 analytically ! ! D36 D(2,8,21,17) 44.5297 calculate D2E/DX2 analytically ! ! D37 D(18,15,16,19) 0.0323 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,22) -153.7258 calculate D2E/DX2 analytically ! ! D39 D(23,15,16,19) 153.6852 calculate D2E/DX2 analytically ! ! D40 D(23,15,16,22) -0.073 calculate D2E/DX2 analytically ! ! D41 D(16,15,23,17) 4.1592 calculate D2E/DX2 analytically ! ! D42 D(18,15,23,17) 164.0682 calculate D2E/DX2 analytically ! ! D43 D(15,16,22,17) -4.0441 calculate D2E/DX2 analytically ! ! D44 D(19,16,22,17) -164.0466 calculate D2E/DX2 analytically ! ! D45 D(22,17,21,8) 28.2872 calculate D2E/DX2 analytically ! ! D46 D(23,17,21,8) -87.1148 calculate D2E/DX2 analytically ! ! D47 D(20,17,22,16) 122.489 calculate D2E/DX2 analytically ! ! D48 D(21,17,22,16) -110.348 calculate D2E/DX2 analytically ! ! D49 D(23,17,22,16) 6.438 calculate D2E/DX2 analytically ! ! D50 D(20,17,23,15) -122.5388 calculate D2E/DX2 analytically ! ! D51 D(21,17,23,15) 110.3243 calculate D2E/DX2 analytically ! ! D52 D(22,17,23,15) -6.48 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533082 1.272751 2.429464 2 6 0 0.874558 1.418602 2.639999 3 6 0 1.458744 2.615940 2.326179 4 6 0 0.700014 3.913548 2.457848 5 6 0 -0.817346 3.756126 2.233532 6 6 0 -1.229204 2.337728 1.924676 7 1 0 -0.974749 0.282277 2.489839 8 1 0 1.469303 0.535596 2.855535 9 1 0 2.543825 2.713218 2.291675 10 1 0 0.878785 4.298030 3.485691 11 1 0 -1.356199 4.062802 3.156532 12 1 0 -2.254355 2.216709 1.574744 13 1 0 1.110564 4.686854 1.782354 14 1 0 -1.164579 4.453262 1.448494 15 6 0 -0.247335 2.332241 -0.044055 16 6 0 1.108879 2.470365 0.157750 17 6 0 0.720174 0.281767 -0.438180 18 1 0 -1.036758 3.012558 -0.292443 19 1 0 1.786514 3.299604 0.128193 20 1 0 0.910658 -0.115423 -1.443087 21 1 0 0.672864 -0.453329 0.375845 22 8 0 1.759118 1.251030 -0.129048 23 8 0 -0.533343 1.018047 -0.471798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430751 0.000000 3 C 2.404619 1.368713 0.000000 4 C 2.914642 2.507668 1.508905 0.000000 5 C 2.507258 2.914064 2.547389 1.541908 0.000000 6 C 1.368785 2.404640 2.731972 2.547423 1.508930 7 H 1.086165 2.175711 3.375597 3.998998 3.486846 8 H 2.175887 1.086222 2.146662 3.487194 3.998433 9 H 3.400190 2.140984 1.089980 2.206365 3.519731 10 H 3.501614 3.001053 2.123734 1.111866 2.176792 11 H 2.998422 3.497839 3.272125 2.176798 1.111910 12 H 2.141118 3.400271 3.809349 3.519578 2.206536 13 H 3.844011 3.387141 2.169253 1.105824 2.187843 14 H 3.387734 3.845377 3.320829 2.187874 1.105827 15 C 2.706005 3.049184 2.934143 3.107655 2.745863 16 C 3.048114 2.706043 2.201290 2.745978 3.110047 17 C 3.282694 3.285028 3.692631 4.645128 4.644693 18 H 3.269464 3.846172 3.638958 3.375242 2.642268 19 H 3.845063 3.267874 2.325075 2.642859 3.379490 20 H 4.359824 4.361895 4.687015 5.611976 5.611810 21 H 2.941260 2.944690 3.720460 4.837881 4.836449 22 O 3.435205 2.911726 2.825127 3.860406 4.300634 23 O 2.912420 3.438881 3.788184 4.299757 3.859603 6 7 8 9 10 6 C 0.000000 7 H 2.146866 0.000000 8 H 3.375814 2.484210 0.000000 9 H 3.809387 4.281251 2.492904 0.000000 10 H 3.274625 4.533606 3.860274 2.590301 0.000000 11 H 2.123553 3.857765 4.529376 4.216580 2.271307 12 H 1.089969 2.493355 4.281612 4.876787 4.219027 13 H 3.318609 4.924365 4.302715 2.491763 1.762459 14 H 2.169426 4.303202 4.925973 4.182221 2.889568 15 C 2.200000 3.339476 3.818691 3.659420 4.194232 16 C 2.933641 3.816789 3.339354 2.582960 3.803747 17 C 3.689192 3.383203 3.387356 4.085311 5.617142 18 H 2.325521 3.898637 4.724982 4.425816 4.426741 19 H 3.639659 4.722945 3.895993 2.366015 3.618510 20 H 4.683886 4.379593 4.383385 4.961542 6.616074 21 H 3.715742 2.779337 2.785885 4.147038 5.682338 22 O 3.785335 3.907823 3.082787 2.934904 4.808902 23 O 2.822918 3.083422 3.913374 4.469826 5.330488 11 12 13 14 15 11 H 0.000000 12 H 2.591678 0.000000 13 H 2.891838 4.179402 0.000000 14 H 1.762547 2.491128 2.311343 0.000000 15 C 3.803707 2.581083 3.274732 2.750959 0.000000 16 C 4.195850 3.658355 2.748120 3.281236 1.378086 17 C 5.615114 4.079668 4.948532 4.951081 2.301271 18 H 3.619459 2.366919 3.423309 2.263366 1.071316 19 H 4.430571 4.426488 2.262216 3.432648 2.258762 20 H 6.614583 4.956154 5.788377 5.791437 3.047835 21 H 5.678447 4.139454 5.347087 5.348029 2.963525 22 O 5.329756 4.465805 3.984843 4.614210 2.280810 23 O 4.807536 2.930360 4.609097 3.985810 1.411335 16 17 18 19 20 16 C 0.000000 17 C 2.301344 0.000000 18 H 2.258408 3.250426 0.000000 19 H 1.071308 3.250415 2.868832 0.000000 20 H 3.047667 1.097216 3.860140 3.859852 0.000000 21 H 2.964062 1.097835 3.921963 3.922507 1.865272 22 O 1.411327 1.454110 3.308565 2.064844 2.076963 23 O 2.280888 1.454147 2.064866 3.308659 2.076848 21 22 23 21 H 0.000000 22 O 2.083196 0.000000 23 O 2.082878 2.329621 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588235 0.712856 1.442787 2 6 0 0.590375 -0.717892 1.440789 3 6 0 1.018107 -1.366307 0.313857 4 6 0 2.080504 -0.768654 -0.575480 5 6 0 2.080034 0.773248 -0.571470 6 6 0 1.014601 1.365659 0.317784 7 1 0 0.077995 1.237591 2.245322 8 1 0 0.081875 -1.246614 2.241887 9 1 0 0.862826 -2.438772 0.196540 10 1 0 3.063842 -1.134024 -0.206972 11 1 0 3.061938 1.137263 -0.197703 12 1 0 0.856479 2.438006 0.203317 13 1 0 1.997125 -1.150686 -1.609862 14 1 0 1.999844 1.160648 -1.604110 15 6 0 -0.635358 0.689238 -0.970661 16 6 0 -0.635606 -0.688848 -0.971429 17 6 0 -2.412480 -0.000083 0.318728 18 1 0 -0.246671 1.434619 -1.634775 19 1 0 -0.247104 -1.434213 -1.635656 20 1 0 -3.452013 -0.000193 -0.032346 21 1 0 -2.265182 0.000317 1.406637 22 8 0 -1.744848 -1.164763 -0.240040 23 8 0 -1.745331 1.164858 -0.240173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505713 1.0792765 0.9899972 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0435770043 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_TS_endo_opt_min_pm6_trial1.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=911121. 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(RPM6) = -0.860688143899E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.44D-01 Max=4.00D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.66D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.62D-03 Max=5.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.91D-04 Max=7.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.47D-04 Max=1.73D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.26D-05 Max=4.21D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.45D-06 Max=4.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=6.38D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 41 RMS=9.66D-08 Max=9.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.91D-08 Max=3.36D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.12D-09 Max=1.07D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.44D-09 Max=1.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.03 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16766 -1.08728 -1.05801 -0.96544 -0.95409 Alpha occ. eigenvalues -- -0.94914 -0.87043 -0.80284 -0.79114 -0.76392 Alpha occ. eigenvalues -- -0.65928 -0.63373 -0.62285 -0.60041 -0.58298 Alpha occ. eigenvalues -- -0.56831 -0.55520 -0.53058 -0.50639 -0.49872 Alpha occ. eigenvalues -- -0.49243 -0.48474 -0.46346 -0.46265 -0.44431 Alpha occ. eigenvalues -- -0.43081 -0.42323 -0.39017 -0.31169 -0.30041 Alpha virt. eigenvalues -- 0.01776 0.02420 0.06103 0.08300 0.08721 Alpha virt. eigenvalues -- 0.11203 0.14361 0.14853 0.16305 0.17153 Alpha virt. eigenvalues -- 0.17247 0.18317 0.18438 0.18887 0.19173 Alpha virt. eigenvalues -- 0.20443 0.20845 0.20896 0.21236 0.21754 Alpha virt. eigenvalues -- 0.22040 0.22664 0.23050 0.23505 0.24076 Alpha virt. eigenvalues -- 0.24165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171793 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171300 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.262634 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.262770 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.104417 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856772 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866769 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857358 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857303 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866725 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870969 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870960 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.002043 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002052 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.787321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819033 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.819000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872604 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873665 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421363 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421487 Mulliken charges: 1 1 C -0.171793 2 C -0.171300 3 C -0.104891 4 C -0.262634 5 C -0.262770 6 C -0.104417 7 H 0.143228 8 H 0.143227 9 H 0.133231 10 H 0.142642 11 H 0.142697 12 H 0.133275 13 H 0.129031 14 H 0.129040 15 C -0.002043 16 C -0.002052 17 C 0.212679 18 H 0.180967 19 H 0.181000 20 H 0.127396 21 H 0.126335 22 O -0.421363 23 O -0.421487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028565 2 C -0.028073 3 C 0.028340 4 C 0.009040 5 C 0.008966 6 C 0.028859 15 C 0.178924 16 C 0.178949 17 C 0.466410 22 O -0.421363 23 O -0.421487 APT charges: 1 1 C -0.230079 2 C -0.229311 3 C -0.044713 4 C -0.276696 5 C -0.276745 6 C -0.044077 7 H 0.156142 8 H 0.156137 9 H 0.135843 10 H 0.138121 11 H 0.138091 12 H 0.135955 13 H 0.123065 14 H 0.123122 15 C 0.118569 16 C 0.119138 17 C 0.377262 18 H 0.182987 19 H 0.182843 20 H 0.100725 21 H 0.065908 22 O -0.576250 23 O -0.576042 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073937 2 C -0.073174 3 C 0.091129 4 C -0.015510 5 C -0.015532 6 C 0.091878 15 C 0.301557 16 C 0.301981 17 C 0.543895 22 O -0.576250 23 O -0.576042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1344 Y= 0.0011 Z= -0.8267 Tot= 1.4037 N-N= 3.820435770043D+02 E-N=-6.878216593439D+02 KE=-3.753820957123D+01 Exact polarizability: 73.172 -0.013 86.583 -4.946 0.013 74.332 Approx polarizability: 49.717 -0.016 81.891 -7.736 0.012 64.904 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 --- -553.5956 -58.6733 -49.0581 -22.4901 -0.0167 0.0148 Low frequencies --- 0.0355 56.9129 150.8973 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.5217584 5.8389031 10.7848455 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 -- -553.5950 53.9820 150.6564 Red. masses -- 7.0914 3.7490 3.2108 Frc consts -- 1.2805 0.0064 0.0429 IR Inten -- 1.0006 0.0172 2.1690 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.03 0.07 0.11 -0.02 0.14 0.00 0.05 2 6 0.02 -0.07 -0.03 -0.07 0.10 0.02 0.14 0.01 0.05 3 6 0.27 -0.10 0.23 -0.11 0.03 0.05 0.06 0.01 0.02 4 6 0.01 0.00 0.01 -0.01 -0.09 0.09 0.00 0.00 -0.05 5 6 0.01 0.00 0.01 0.01 -0.09 -0.09 0.02 0.00 -0.04 6 6 0.27 0.10 0.23 0.11 0.03 -0.05 0.07 0.00 0.02 7 1 -0.18 -0.04 -0.08 0.14 0.18 -0.03 0.19 0.00 0.09 8 1 -0.18 0.04 -0.08 -0.14 0.18 0.03 0.20 0.01 0.09 9 1 0.17 -0.06 0.09 -0.22 0.04 0.07 0.06 0.00 0.04 10 1 0.08 0.02 -0.13 -0.06 -0.06 0.25 0.03 -0.01 -0.13 11 1 0.08 -0.02 -0.13 0.06 -0.06 -0.25 0.04 -0.01 -0.10 12 1 0.16 0.06 0.09 0.22 0.04 -0.07 0.07 0.00 0.04 13 1 -0.12 0.00 0.02 0.11 -0.21 0.13 -0.07 0.01 -0.05 14 1 -0.12 0.00 0.02 -0.10 -0.21 -0.13 -0.04 0.01 -0.04 15 6 -0.26 -0.08 -0.25 -0.05 0.11 0.07 0.00 0.00 0.11 16 6 -0.26 0.08 -0.25 0.05 0.11 -0.07 0.00 0.00 0.11 17 6 -0.03 0.00 0.01 0.00 -0.16 0.00 -0.24 0.00 -0.21 18 1 0.18 0.10 0.24 -0.11 0.21 0.15 0.04 0.00 0.12 19 1 0.18 -0.10 0.24 0.11 0.21 -0.15 0.03 0.00 0.12 20 1 -0.03 0.00 0.02 0.00 -0.16 0.00 -0.14 0.00 -0.52 21 1 -0.01 0.00 0.01 0.00 -0.30 0.00 -0.56 0.00 -0.17 22 8 -0.02 -0.01 0.01 0.05 -0.05 -0.16 -0.07 -0.01 -0.01 23 8 -0.02 0.01 0.01 -0.05 -0.05 0.16 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 151.1105 200.8860 203.6502 Red. masses -- 2.6367 3.5047 4.3608 Frc consts -- 0.0355 0.0833 0.1066 IR Inten -- 0.0078 5.1622 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.01 0.13 0.00 0.14 0.01 0.01 0.01 2 6 -0.01 0.09 0.00 0.13 0.00 0.14 -0.02 0.01 -0.02 3 6 -0.09 0.07 -0.02 -0.03 0.00 0.08 0.03 0.03 -0.01 4 6 -0.13 0.02 -0.11 -0.12 0.00 -0.03 0.09 0.08 0.09 5 6 0.13 0.02 0.12 -0.12 0.00 -0.04 -0.08 0.08 -0.09 6 6 0.08 0.07 0.02 -0.03 0.00 0.08 -0.02 0.03 0.01 7 1 -0.04 0.10 -0.04 0.26 0.00 0.22 0.04 0.00 0.03 8 1 0.03 0.10 0.03 0.26 0.00 0.22 -0.05 0.00 -0.04 9 1 -0.09 0.06 0.03 -0.06 0.01 0.10 0.07 0.03 -0.04 10 1 -0.13 -0.20 -0.35 -0.08 0.01 -0.13 0.07 0.24 0.31 11 1 0.13 -0.20 0.35 -0.08 0.01 -0.14 -0.06 0.24 -0.30 12 1 0.09 0.06 -0.03 -0.06 -0.01 0.10 -0.07 0.03 0.03 13 1 -0.37 0.20 -0.16 -0.21 0.00 -0.02 0.31 -0.05 0.12 14 1 0.38 0.19 0.16 -0.23 0.00 -0.03 -0.30 -0.05 -0.12 15 6 0.02 -0.08 0.00 0.04 0.00 -0.02 0.08 -0.14 0.01 16 6 -0.02 -0.08 -0.01 0.03 0.00 -0.02 -0.08 -0.14 -0.01 17 6 0.01 -0.05 0.01 0.11 0.00 0.06 0.00 0.05 0.00 18 1 0.08 -0.09 0.04 0.08 0.00 0.00 0.10 -0.20 -0.04 19 1 -0.09 -0.09 -0.05 0.07 -0.01 0.00 -0.10 -0.19 0.04 20 1 0.01 0.03 0.02 0.00 0.01 0.40 0.00 0.29 -0.01 21 1 0.02 -0.09 0.01 0.47 0.00 0.01 -0.01 -0.10 0.00 22 8 -0.06 -0.06 -0.04 -0.07 0.01 -0.17 -0.23 -0.01 -0.14 23 8 0.07 -0.06 0.04 -0.06 -0.01 -0.17 0.23 -0.01 0.15 7 8 9 A A A Frequencies -- 214.0251 234.6463 349.5964 Red. masses -- 3.4984 4.1074 2.8712 Frc consts -- 0.0944 0.1332 0.2067 IR Inten -- 0.0480 12.6389 4.1949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.08 0.03 0.00 -0.07 0.15 0.00 0.05 2 6 0.11 0.01 0.08 0.03 0.00 -0.07 0.15 0.00 0.05 3 6 0.18 -0.06 0.16 0.07 0.01 -0.07 -0.10 0.02 -0.06 4 6 -0.01 -0.05 -0.04 0.19 0.00 0.07 0.04 0.00 0.09 5 6 0.01 -0.05 0.04 0.19 0.00 0.07 0.03 0.00 0.09 6 6 -0.18 -0.06 -0.16 0.07 -0.01 -0.07 -0.10 -0.02 -0.06 7 1 -0.22 0.03 -0.16 -0.01 0.00 -0.10 0.27 -0.01 0.13 8 1 0.22 0.03 0.16 -0.02 0.00 -0.10 0.28 0.01 0.13 9 1 0.24 -0.08 0.24 0.07 0.01 -0.10 -0.28 0.06 -0.17 10 1 0.08 -0.08 -0.30 0.13 0.00 0.22 -0.04 0.01 0.31 11 1 -0.08 -0.08 0.30 0.13 0.00 0.22 -0.04 -0.01 0.31 12 1 -0.24 -0.08 -0.24 0.07 -0.01 -0.09 -0.28 -0.06 -0.17 13 1 -0.25 0.00 -0.04 0.33 0.00 0.06 0.25 -0.01 0.09 14 1 0.26 0.00 0.04 0.33 0.00 0.06 0.24 0.01 0.09 15 6 0.02 0.06 0.05 -0.05 0.00 0.09 -0.11 0.00 -0.14 16 6 -0.02 0.06 -0.05 -0.05 0.00 0.09 -0.11 0.00 -0.14 17 6 0.00 0.00 0.00 -0.03 0.00 0.13 -0.02 0.00 -0.02 18 1 -0.11 0.06 -0.05 -0.03 -0.01 0.10 -0.13 0.00 -0.15 19 1 0.11 0.06 0.05 -0.03 0.01 0.10 -0.13 0.00 -0.15 20 1 0.00 0.06 0.00 -0.14 0.00 0.46 0.00 0.00 -0.09 21 1 0.00 -0.12 0.00 0.31 0.00 0.09 -0.10 0.00 -0.01 22 8 -0.03 0.04 -0.12 -0.20 0.01 -0.10 0.02 -0.01 0.04 23 8 0.03 0.04 0.12 -0.20 -0.01 -0.10 0.02 0.01 0.04 10 11 12 A A A Frequencies -- 459.7744 522.2853 535.9659 Red. masses -- 2.1432 5.7217 5.2961 Frc consts -- 0.2669 0.9196 0.8964 IR Inten -- 0.1701 0.3174 2.4247 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.09 -0.12 0.17 0.16 -0.09 0.08 0.03 2 6 -0.16 0.03 -0.09 0.12 0.17 -0.16 0.09 0.08 -0.03 3 6 0.09 -0.02 0.05 0.07 0.06 -0.15 0.02 0.03 -0.04 4 6 0.03 -0.01 -0.02 0.16 -0.21 -0.13 0.05 -0.06 -0.02 5 6 -0.03 -0.01 0.02 -0.17 -0.21 0.13 -0.05 -0.06 0.02 6 6 -0.09 -0.02 -0.05 -0.07 0.06 0.15 -0.02 0.03 0.04 7 1 0.53 0.08 0.29 -0.14 0.03 0.22 -0.19 0.03 0.00 8 1 -0.53 0.08 -0.29 0.14 0.03 -0.22 0.19 0.03 0.00 9 1 0.11 -0.02 0.05 -0.05 0.05 0.05 -0.12 0.06 -0.03 10 1 0.09 0.00 -0.20 0.16 -0.17 -0.09 0.03 -0.02 0.06 11 1 -0.09 0.00 0.20 -0.16 -0.17 0.09 -0.03 -0.02 -0.06 12 1 -0.11 -0.02 -0.05 0.05 0.05 -0.04 0.12 0.06 0.03 13 1 -0.13 0.03 -0.03 0.28 -0.18 -0.15 0.14 -0.09 -0.01 14 1 0.13 0.03 0.03 -0.28 -0.17 0.15 -0.14 -0.09 0.01 15 6 0.04 0.00 0.03 -0.10 -0.01 -0.11 0.25 -0.01 0.30 16 6 -0.04 0.00 -0.03 0.10 -0.01 0.11 -0.26 -0.01 -0.30 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.03 -0.03 -0.04 -0.07 -0.02 -0.10 0.31 0.04 0.36 19 1 0.03 -0.03 0.04 0.07 -0.02 0.10 -0.31 0.04 -0.36 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 -0.01 0.01 -0.03 0.01 -0.04 0.04 -0.04 0.09 23 8 -0.01 -0.01 -0.01 0.03 0.01 0.04 -0.04 -0.04 -0.09 13 14 15 A A A Frequencies -- 562.8207 693.9000 765.2095 Red. masses -- 5.8058 6.6936 1.1662 Frc consts -- 1.0836 1.8989 0.4023 IR Inten -- 5.3743 0.7486 81.7666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 -0.10 0.03 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 3 6 0.04 0.35 0.02 0.00 -0.01 0.00 0.01 0.02 0.01 4 6 0.15 0.04 -0.12 -0.01 0.00 0.00 -0.04 0.01 -0.06 5 6 0.15 -0.04 -0.12 -0.01 0.00 0.00 -0.04 -0.01 -0.06 6 6 0.04 -0.35 0.02 0.00 0.01 0.00 0.01 -0.02 0.01 7 1 -0.13 0.19 0.03 0.03 0.00 0.02 0.24 0.05 0.13 8 1 -0.13 -0.19 0.02 0.03 0.00 0.02 0.24 -0.05 0.13 9 1 0.01 0.34 -0.04 0.05 -0.02 0.05 0.28 -0.05 0.18 10 1 0.12 -0.12 -0.23 0.00 0.01 0.00 -0.07 0.21 0.31 11 1 0.12 0.12 -0.23 0.00 -0.01 0.00 -0.07 -0.21 0.31 12 1 0.01 -0.34 -0.04 0.05 0.02 0.05 0.28 0.05 0.18 13 1 -0.06 -0.05 -0.08 0.00 0.00 0.00 0.32 -0.21 0.02 14 1 -0.07 0.05 -0.08 0.00 0.00 0.00 0.32 0.21 0.02 15 6 -0.05 0.01 -0.07 0.15 -0.02 -0.13 -0.01 0.00 -0.01 16 6 -0.05 -0.01 -0.07 0.15 0.02 -0.13 -0.01 0.00 -0.01 17 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 18 1 -0.10 0.01 -0.09 -0.15 0.33 0.11 0.05 0.02 0.05 19 1 -0.10 -0.01 -0.09 -0.15 -0.33 0.11 0.05 -0.02 0.06 20 1 -0.01 0.00 0.00 -0.23 0.00 0.15 0.01 0.00 -0.01 21 1 -0.02 0.00 0.01 -0.40 0.00 0.21 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 0.00 0.36 0.00 0.00 -0.01 0.00 23 8 -0.01 0.00 0.01 0.00 -0.36 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 785.0737 794.1744 820.5966 Red. masses -- 5.9063 1.1736 2.3099 Frc consts -- 2.1448 0.4361 0.9164 IR Inten -- 2.1942 5.6492 7.2116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 -0.04 -0.01 -0.02 0.01 -0.07 -0.12 2 6 0.00 -0.04 0.05 -0.04 0.01 -0.02 -0.01 -0.07 0.12 3 6 0.03 0.05 0.02 -0.01 -0.02 -0.01 0.03 0.12 0.03 4 6 0.05 -0.02 0.00 0.04 0.01 0.05 0.09 -0.04 0.00 5 6 -0.05 -0.02 0.00 0.04 -0.01 0.05 -0.09 -0.04 0.01 6 6 -0.03 0.05 -0.02 -0.01 0.02 -0.01 -0.03 0.12 -0.03 7 1 0.08 -0.04 0.00 0.38 0.04 0.21 0.20 -0.04 0.00 8 1 -0.09 -0.04 -0.01 0.38 -0.04 0.21 -0.20 -0.04 0.01 9 1 -0.26 0.12 -0.22 0.29 -0.08 0.17 -0.30 0.19 -0.26 10 1 0.08 -0.02 -0.11 0.04 -0.16 -0.18 0.15 -0.06 -0.24 11 1 -0.08 -0.02 0.11 0.04 0.17 -0.18 -0.15 -0.06 0.23 12 1 0.25 0.12 0.22 0.29 0.08 0.17 0.30 0.19 0.26 13 1 -0.06 -0.04 0.01 -0.18 0.16 -0.01 -0.12 -0.05 0.00 14 1 0.07 -0.03 -0.01 -0.18 -0.16 -0.01 0.11 -0.05 0.00 15 6 0.14 0.26 -0.16 -0.01 0.02 -0.02 -0.07 -0.06 0.02 16 6 -0.14 0.26 0.16 -0.01 -0.02 -0.02 0.07 -0.06 -0.02 17 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.04 0.00 18 1 0.17 0.27 -0.14 -0.17 -0.04 -0.17 0.16 0.04 0.27 19 1 -0.17 0.27 0.14 -0.17 0.04 -0.17 -0.17 0.04 -0.28 20 1 0.00 0.16 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 21 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 8 -0.17 -0.15 0.10 -0.01 -0.01 0.00 0.01 0.02 -0.01 23 8 0.17 -0.15 -0.10 -0.01 0.01 0.00 -0.01 0.02 0.01 19 20 21 A A A Frequencies -- 863.2118 877.2519 919.0763 Red. masses -- 1.2457 1.1001 1.7756 Frc consts -- 0.5469 0.4988 0.8837 IR Inten -- 18.0005 30.4120 2.4582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 0.04 -0.01 0.02 -0.11 0.05 0.04 2 6 0.01 0.03 -0.03 0.04 0.01 0.02 0.11 0.05 -0.04 3 6 0.01 -0.05 0.01 0.03 -0.02 0.02 0.01 -0.10 0.01 4 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.04 0.07 5 6 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.04 -0.07 6 6 -0.01 -0.05 -0.01 0.03 0.02 0.02 -0.01 -0.10 -0.01 7 1 0.01 0.04 0.02 -0.26 -0.04 -0.13 0.20 0.08 0.20 8 1 -0.01 0.04 -0.02 -0.26 0.04 -0.13 -0.20 0.08 -0.20 9 1 0.14 -0.08 0.10 0.14 -0.04 0.12 -0.49 0.02 -0.27 10 1 0.00 0.04 0.01 0.01 0.11 0.05 0.04 0.07 -0.08 11 1 0.00 0.04 -0.01 0.01 -0.11 0.05 -0.04 0.06 0.08 12 1 -0.14 -0.08 -0.10 0.14 0.04 0.12 0.49 0.02 0.27 13 1 -0.02 0.01 0.02 0.05 -0.09 0.03 -0.18 0.08 0.06 14 1 0.02 0.01 -0.02 0.04 0.09 0.03 0.18 0.08 -0.05 15 6 -0.06 0.00 -0.03 0.01 0.02 0.00 -0.01 -0.02 -0.01 16 6 0.06 0.00 0.03 0.01 -0.02 0.00 0.01 -0.02 0.01 17 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 18 1 0.40 0.21 0.48 -0.38 -0.15 -0.43 -0.06 -0.02 -0.04 19 1 -0.41 0.21 -0.49 -0.37 0.15 -0.42 0.06 -0.01 0.04 20 1 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 23 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 948.5650 957.6369 972.5548 Red. masses -- 1.4658 1.5073 2.0752 Frc consts -- 0.7771 0.8144 1.1565 IR Inten -- 1.6626 0.3860 55.3421 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 -0.11 -0.02 -0.06 0.00 0.00 -0.01 2 6 0.07 0.01 0.00 0.11 -0.02 0.06 0.00 0.00 0.01 3 6 -0.04 0.06 -0.05 0.00 0.04 -0.01 0.00 0.00 0.00 4 6 -0.04 0.06 0.05 -0.06 -0.01 -0.04 -0.01 0.00 -0.02 5 6 -0.04 -0.06 0.05 0.06 -0.01 0.04 0.01 0.00 0.02 6 6 -0.04 -0.06 -0.05 0.00 0.04 0.01 0.00 0.00 0.00 7 1 -0.26 -0.02 -0.20 0.50 0.00 0.30 0.03 0.01 0.00 8 1 -0.26 0.02 -0.20 -0.50 0.00 -0.29 -0.03 0.01 0.00 9 1 0.44 -0.05 0.22 0.18 -0.01 0.14 0.02 -0.01 0.03 10 1 -0.08 -0.08 0.03 -0.13 -0.04 0.19 -0.02 -0.01 0.03 11 1 -0.08 0.08 0.03 0.13 -0.04 -0.19 0.02 -0.01 -0.03 12 1 0.44 0.05 0.22 -0.18 -0.01 -0.14 -0.02 -0.01 -0.03 13 1 -0.05 0.17 0.00 0.16 -0.05 -0.03 0.05 0.01 -0.02 14 1 -0.05 -0.17 0.00 -0.16 -0.05 0.03 -0.05 0.01 0.02 15 6 -0.01 0.01 -0.02 0.01 0.01 0.00 -0.04 0.01 0.02 16 6 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.04 0.01 -0.02 17 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.22 0.00 18 1 0.11 0.15 0.21 0.02 -0.02 -0.02 -0.40 0.31 0.14 19 1 0.11 -0.15 0.21 -0.02 -0.02 0.02 0.40 0.31 -0.13 20 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 0.59 0.00 21 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 22 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.00 23 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 991.9465 995.3303 1010.5158 Red. masses -- 1.4825 2.5173 1.7246 Frc consts -- 0.8595 1.4693 1.0376 IR Inten -- 1.1834 4.4988 1.0435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.04 -0.01 0.03 2 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.04 -0.01 -0.03 3 6 0.01 0.00 0.00 0.11 0.07 -0.02 -0.04 0.06 -0.06 4 6 -0.01 0.01 0.00 -0.12 0.16 0.09 0.02 -0.01 0.14 5 6 -0.01 -0.01 0.00 -0.12 -0.16 0.09 -0.02 -0.01 -0.14 6 6 0.01 0.00 0.00 0.11 -0.07 -0.02 0.04 0.06 0.06 7 1 0.01 0.00 0.00 0.18 0.15 -0.02 0.00 -0.18 0.16 8 1 0.01 0.00 0.00 0.19 -0.15 -0.02 0.00 -0.18 -0.16 9 1 0.00 0.01 -0.02 0.00 0.14 -0.47 0.32 -0.02 0.12 10 1 0.00 0.01 0.00 -0.03 0.25 0.06 0.08 -0.13 -0.20 11 1 0.00 -0.01 0.00 -0.03 -0.25 0.06 -0.08 -0.13 0.20 12 1 0.00 -0.01 -0.02 0.01 -0.14 -0.47 -0.32 -0.02 -0.12 13 1 0.00 0.01 0.00 -0.08 0.12 0.07 -0.42 -0.12 0.17 14 1 0.00 -0.01 0.00 -0.08 -0.12 0.07 0.42 -0.12 -0.17 15 6 -0.01 0.00 0.01 0.01 -0.01 0.03 0.02 0.01 0.00 16 6 -0.01 0.00 0.01 0.01 0.01 0.03 -0.02 0.01 0.00 17 6 0.12 0.00 0.14 -0.03 0.00 0.00 0.00 0.02 0.00 18 1 0.02 -0.04 -0.02 -0.07 -0.12 -0.14 -0.03 -0.01 -0.03 19 1 0.02 0.04 -0.02 -0.07 0.12 -0.14 0.03 0.00 0.03 20 1 0.32 0.00 -0.63 -0.04 0.00 0.05 0.00 0.06 0.00 21 1 -0.64 0.00 0.19 0.05 0.00 -0.01 0.00 -0.05 0.00 22 8 -0.03 0.00 -0.04 0.02 0.01 -0.01 0.01 -0.01 0.00 23 8 -0.03 0.00 -0.04 0.02 -0.01 -0.01 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1032.4012 1044.2639 1046.6459 Red. masses -- 1.1494 1.8073 2.2963 Frc consts -- 0.7218 1.1612 1.4821 IR Inten -- 7.4822 28.5147 17.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.05 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.05 3 6 -0.01 0.00 0.00 0.02 0.00 0.01 0.11 0.07 0.02 4 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.12 -0.02 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.12 -0.01 -0.01 6 6 0.01 0.00 0.00 0.02 0.00 0.01 -0.12 0.07 -0.02 7 1 0.01 0.01 0.00 0.03 0.01 0.02 -0.17 -0.26 0.10 8 1 -0.01 0.01 0.00 0.03 -0.01 0.02 0.17 -0.26 -0.10 9 1 0.03 -0.01 0.03 -0.08 0.02 -0.06 -0.13 0.11 -0.18 10 1 0.02 0.00 -0.03 0.03 0.07 -0.01 -0.19 -0.10 0.24 11 1 -0.02 0.00 0.03 0.03 -0.07 -0.01 0.19 -0.09 -0.23 12 1 -0.03 -0.01 -0.03 -0.08 -0.02 -0.06 0.13 0.11 0.18 13 1 -0.02 0.02 0.00 -0.02 -0.04 0.02 -0.01 -0.25 0.09 14 1 0.02 0.02 0.00 -0.02 0.04 0.02 0.01 -0.25 -0.09 15 6 -0.03 0.00 0.04 -0.01 0.03 0.01 0.06 -0.02 -0.08 16 6 0.03 0.00 -0.04 0.00 -0.03 0.01 -0.06 -0.02 0.08 17 6 0.00 0.01 0.00 0.18 0.00 -0.14 0.00 0.10 0.00 18 1 -0.16 0.08 0.03 -0.43 0.42 0.21 0.15 0.05 0.08 19 1 0.16 0.08 -0.03 -0.43 -0.42 0.20 -0.15 0.05 -0.08 20 1 0.00 -0.56 0.00 0.16 0.00 -0.16 0.00 -0.34 0.00 21 1 0.00 0.77 0.00 0.14 0.00 -0.11 0.00 0.19 0.00 22 8 -0.05 -0.02 0.00 -0.05 0.05 0.03 0.05 -0.03 -0.05 23 8 0.05 -0.02 0.00 -0.05 -0.05 0.03 -0.05 -0.03 0.05 31 32 33 A A A Frequencies -- 1057.3419 1095.8215 1107.0090 Red. masses -- 3.3666 2.4294 2.3388 Frc consts -- 2.2175 1.7188 1.6887 IR Inten -- 0.2583 10.8345 15.7127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.01 0.07 0.06 0.02 -0.09 -0.09 2 6 0.02 0.00 0.05 -0.01 -0.07 0.06 0.02 0.09 -0.08 3 6 -0.09 -0.05 -0.01 -0.03 -0.05 0.01 0.02 0.09 -0.01 4 6 0.10 0.01 -0.02 0.03 0.03 -0.05 -0.02 -0.06 0.05 5 6 -0.10 0.01 0.02 0.03 -0.03 -0.05 -0.02 0.06 0.05 6 6 0.09 -0.05 0.01 -0.03 0.05 0.01 0.02 -0.09 -0.01 7 1 0.15 0.25 -0.11 -0.07 0.04 0.03 0.08 -0.07 -0.06 8 1 -0.15 0.24 0.11 -0.07 -0.04 0.03 0.08 0.07 -0.06 9 1 0.11 -0.08 0.11 0.19 -0.05 -0.20 -0.19 0.06 0.40 10 1 0.15 0.11 -0.16 -0.15 -0.29 0.10 0.06 0.11 -0.02 11 1 -0.15 0.10 0.16 -0.15 0.28 0.10 0.06 -0.11 -0.02 12 1 -0.11 -0.08 -0.11 0.19 0.05 -0.20 -0.19 -0.06 0.40 13 1 0.04 0.19 -0.08 0.19 0.25 -0.14 -0.20 -0.25 0.14 14 1 -0.04 0.19 0.08 0.19 -0.25 -0.14 -0.20 0.25 0.14 15 6 0.16 -0.01 -0.13 -0.11 -0.02 0.08 -0.10 -0.01 0.06 16 6 -0.16 -0.01 0.13 -0.11 0.02 0.08 -0.10 0.01 0.06 17 6 0.00 0.16 0.00 0.08 0.00 -0.08 0.05 0.00 -0.05 18 1 0.25 0.04 0.04 0.08 -0.29 -0.09 0.15 -0.24 -0.04 19 1 -0.25 0.04 -0.04 0.08 0.29 -0.09 0.16 0.24 -0.04 20 1 0.00 -0.46 0.00 0.07 0.00 -0.08 0.04 0.00 -0.06 21 1 0.00 0.06 0.00 0.16 0.00 -0.07 0.12 0.00 -0.05 22 8 0.10 -0.04 -0.09 0.04 0.12 -0.02 0.04 0.09 -0.02 23 8 -0.10 -0.04 0.09 0.04 -0.12 -0.02 0.04 -0.09 -0.02 34 35 36 A A A Frequencies -- 1139.0843 1143.3787 1166.7794 Red. masses -- 1.2614 1.1110 2.5700 Frc consts -- 0.9643 0.8557 2.0614 IR Inten -- 0.4887 1.8029 156.5972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 2 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.02 -0.01 3 6 -0.06 -0.03 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 4 6 0.04 0.03 0.01 -0.03 0.00 -0.05 -0.01 0.04 0.00 5 6 0.04 -0.03 0.01 0.03 0.00 0.05 -0.01 -0.04 0.00 6 6 -0.06 0.03 -0.02 0.02 0.00 0.01 0.01 -0.01 0.01 7 1 -0.05 -0.05 0.06 0.00 -0.01 0.00 -0.01 -0.17 0.08 8 1 -0.05 0.05 0.06 0.00 -0.01 0.00 -0.01 0.17 0.08 9 1 0.23 -0.05 -0.19 -0.04 -0.01 0.07 -0.06 0.02 0.04 10 1 0.24 0.36 -0.21 0.18 0.50 -0.11 -0.01 -0.01 -0.03 11 1 0.24 -0.36 -0.21 -0.18 0.50 0.11 -0.01 0.01 -0.03 12 1 0.23 0.05 -0.19 0.04 -0.01 -0.07 -0.06 -0.02 0.04 13 1 -0.17 -0.31 0.14 -0.09 -0.42 0.11 0.07 0.08 -0.03 14 1 -0.17 0.31 0.14 0.09 -0.42 -0.12 0.07 -0.08 -0.03 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 -0.07 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.09 0.01 -0.07 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.12 0.00 -0.10 18 1 0.11 -0.05 0.03 -0.01 -0.01 -0.02 0.44 -0.36 -0.23 19 1 0.11 0.05 0.03 0.01 -0.01 0.02 0.44 0.36 -0.23 20 1 0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.08 21 1 0.02 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 22 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.14 0.03 0.11 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.03 0.11 37 38 39 A A A Frequencies -- 1172.3745 1190.6036 1196.2029 Red. masses -- 1.2446 1.3355 1.0268 Frc consts -- 1.0079 1.1154 0.8657 IR Inten -- 12.0077 3.5770 0.1956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.00 -0.04 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.02 4 6 -0.02 -0.07 0.02 0.00 0.00 0.00 0.01 0.01 0.00 5 6 -0.02 0.07 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.02 7 1 0.09 0.62 -0.29 0.00 0.01 -0.01 -0.06 -0.33 0.16 8 1 0.09 -0.61 -0.29 0.00 0.01 0.01 0.06 -0.33 -0.16 9 1 0.01 -0.03 0.03 -0.01 0.00 0.02 -0.31 0.00 0.48 10 1 0.02 0.00 -0.02 0.00 0.00 0.01 0.03 0.07 0.00 11 1 0.02 0.00 -0.02 0.00 0.00 -0.01 -0.03 0.07 0.00 12 1 0.01 0.03 0.03 0.01 0.00 -0.02 0.31 0.00 -0.48 13 1 -0.03 -0.05 0.02 0.00 0.02 -0.01 0.02 0.17 -0.05 14 1 -0.03 0.05 0.02 0.00 0.02 0.01 -0.03 0.17 0.06 15 6 0.01 0.00 -0.01 -0.06 0.06 0.04 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.06 0.06 -0.04 0.00 0.00 0.00 17 6 0.02 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 18 1 0.08 -0.06 -0.03 0.37 -0.39 -0.21 0.01 0.01 0.02 19 1 0.08 0.06 -0.03 -0.37 -0.39 0.21 -0.01 0.01 -0.02 20 1 0.01 0.00 0.00 0.00 0.35 0.00 0.00 -0.02 0.00 21 1 0.00 0.00 -0.01 0.00 0.42 0.00 0.00 -0.02 0.00 22 8 -0.02 0.01 0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1207.2411 1267.7622 1277.8639 Red. masses -- 1.0774 1.1121 1.1963 Frc consts -- 0.9252 1.0531 1.1509 IR Inten -- 1.1857 16.2256 19.2175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.01 2 6 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 4 6 0.00 0.03 0.00 0.04 -0.04 -0.04 0.02 -0.09 -0.02 5 6 0.00 -0.03 0.00 -0.04 -0.04 0.04 0.02 0.09 -0.02 6 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 7 1 0.00 0.06 -0.02 0.00 0.01 0.00 -0.01 -0.07 0.05 8 1 0.00 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.07 0.05 9 1 -0.16 -0.02 0.23 0.03 0.01 -0.05 0.09 0.01 -0.09 10 1 0.20 0.36 -0.20 -0.06 0.20 0.45 0.00 0.30 0.36 11 1 0.20 -0.36 -0.20 0.07 0.20 -0.45 -0.01 -0.30 0.36 12 1 -0.16 0.02 0.23 -0.03 0.01 0.05 0.09 -0.01 -0.09 13 1 0.24 0.36 -0.14 -0.46 0.18 -0.06 -0.36 0.31 -0.11 14 1 0.24 -0.36 -0.14 0.46 0.18 0.06 -0.35 -0.31 -0.11 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.01 0.02 -0.01 0.01 0.00 0.02 -0.01 0.00 19 1 0.01 -0.01 0.02 0.01 0.01 0.00 0.02 0.01 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.08 21 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 22 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1287.0541 1288.6304 1302.5844 Red. masses -- 1.2185 1.7461 1.5747 Frc consts -- 1.1893 1.7083 1.5742 IR Inten -- 2.1415 28.4252 13.3790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 3 6 0.01 0.02 -0.01 -0.03 -0.05 0.02 -0.01 0.00 0.01 4 6 -0.03 -0.05 0.03 0.07 0.14 -0.05 0.00 0.00 0.00 5 6 -0.03 0.05 0.03 0.07 -0.14 -0.05 0.00 0.00 0.00 6 6 0.01 -0.02 -0.01 -0.03 0.05 0.02 0.01 0.00 -0.01 7 1 0.00 -0.06 0.04 0.03 0.18 -0.11 -0.01 -0.07 0.04 8 1 0.00 0.06 0.04 0.03 -0.18 -0.11 0.01 -0.07 -0.04 9 1 0.08 0.01 -0.09 -0.21 -0.03 0.24 0.03 0.00 -0.05 10 1 0.04 -0.03 -0.16 -0.09 -0.01 0.23 0.01 0.02 -0.02 11 1 0.04 0.03 -0.16 -0.09 0.01 0.23 -0.01 0.02 0.02 12 1 0.08 -0.01 -0.09 -0.21 0.03 0.24 -0.03 0.00 0.05 13 1 0.18 -0.01 -0.01 -0.28 -0.07 0.05 0.02 0.02 -0.01 14 1 0.18 0.01 -0.01 -0.28 0.07 0.05 -0.02 0.02 0.01 15 6 -0.02 0.00 0.01 -0.01 0.00 0.01 0.06 -0.05 -0.05 16 6 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.06 -0.05 0.05 17 6 0.06 0.00 -0.05 0.04 0.00 -0.03 0.00 -0.14 0.00 18 1 -0.03 0.01 0.02 -0.03 0.01 0.01 -0.12 0.15 0.09 19 1 -0.03 -0.01 0.02 -0.03 -0.01 0.01 0.12 0.15 -0.09 20 1 -0.16 0.00 0.61 -0.10 0.00 0.39 0.00 0.66 0.00 21 1 -0.65 0.00 0.05 -0.42 0.00 0.03 0.00 0.64 0.00 22 8 0.02 0.00 -0.01 0.01 0.00 -0.01 0.05 0.04 -0.03 23 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.04 0.03 46 47 48 A A A Frequencies -- 1306.9455 1347.4053 1404.8809 Red. masses -- 1.3215 1.8408 3.1422 Frc consts -- 1.3299 1.9691 3.6540 IR Inten -- 0.3773 17.6733 3.5411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.02 0.27 0.02 2 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.02 -0.27 0.02 3 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.06 0.04 -0.13 4 6 0.00 0.03 0.01 0.10 0.11 -0.09 -0.02 0.00 0.03 5 6 0.00 0.03 -0.01 -0.10 0.11 0.09 -0.02 0.00 0.03 6 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.06 -0.04 -0.13 7 1 0.07 0.43 -0.23 -0.03 -0.20 0.11 -0.08 -0.22 0.25 8 1 -0.07 0.43 0.23 0.03 -0.19 -0.11 -0.08 0.22 0.25 9 1 -0.23 0.01 0.34 -0.03 -0.03 0.00 -0.24 -0.02 0.46 10 1 -0.08 -0.15 0.08 -0.17 -0.38 0.10 -0.01 -0.03 0.02 11 1 0.08 -0.15 -0.08 0.17 -0.38 -0.11 -0.01 0.03 0.02 12 1 0.23 0.01 -0.34 0.03 -0.03 0.00 -0.23 0.02 0.46 13 1 -0.12 -0.14 0.07 -0.15 -0.43 0.15 -0.08 -0.08 0.05 14 1 0.12 -0.14 -0.07 0.15 -0.43 -0.15 -0.08 0.08 0.05 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.05 0.01 16 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.05 0.01 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.03 0.01 0.01 -0.01 0.00 -0.07 -0.03 -0.02 19 1 0.02 0.03 -0.01 -0.01 -0.01 0.00 -0.07 0.03 -0.02 20 1 0.00 0.08 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 21 1 0.00 0.07 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1503.9882 1616.8603 1674.3075 Red. masses -- 6.0317 8.5342 8.5660 Frc consts -- 8.0386 13.1450 14.1482 IR Inten -- 16.6466 12.3694 4.1772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.13 0.09 0.26 -0.23 -0.14 -0.20 0.33 2 6 -0.05 0.05 0.13 0.09 -0.26 -0.23 0.14 -0.20 -0.33 3 6 0.15 -0.08 -0.15 -0.15 0.14 0.26 -0.17 0.16 0.34 4 6 -0.03 0.01 0.02 0.03 -0.02 -0.02 0.04 -0.01 -0.04 5 6 -0.03 -0.01 0.02 0.03 0.02 -0.02 -0.03 -0.01 0.04 6 6 0.15 0.08 -0.15 -0.15 -0.15 0.26 0.17 0.16 -0.34 7 1 -0.10 -0.09 0.12 0.10 0.06 -0.12 -0.04 0.29 -0.02 8 1 -0.10 0.09 0.12 0.10 -0.06 -0.12 0.04 0.29 0.02 9 1 -0.14 -0.06 0.02 0.01 0.13 0.01 0.07 0.16 -0.04 10 1 -0.08 -0.13 0.09 0.06 0.10 -0.08 0.02 0.05 -0.06 11 1 -0.09 0.13 0.09 0.06 -0.10 -0.08 -0.02 0.05 0.06 12 1 -0.14 0.06 0.01 0.01 -0.13 0.01 -0.08 0.16 0.04 13 1 -0.10 -0.10 0.04 0.14 0.11 -0.04 0.14 0.09 -0.03 14 1 -0.10 0.11 0.04 0.14 -0.11 -0.04 -0.14 0.09 0.03 15 6 -0.06 0.39 -0.02 0.01 0.32 0.02 -0.01 0.00 0.00 16 6 -0.06 -0.39 -0.02 0.01 -0.32 0.02 0.01 0.00 0.00 17 6 -0.03 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.37 0.15 -0.05 0.11 0.11 -0.19 0.03 0.01 0.03 19 1 0.37 -0.15 -0.05 0.11 -0.11 -0.19 -0.03 0.00 -0.03 20 1 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2652.1733 2660.4951 2674.5802 Red. masses -- 1.0782 1.0955 1.0891 Frc consts -- 4.4686 4.5688 4.5904 IR Inten -- 1.7175 26.1571 71.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.04 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.48 -0.18 0.15 0.00 0.00 0.00 0.49 -0.19 0.15 11 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.18 0.16 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.01 0.16 0.43 0.00 0.00 0.00 0.01 0.17 0.42 14 1 -0.01 0.17 -0.43 0.00 0.00 0.00 0.01 -0.17 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.63 0.00 -0.17 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.06 0.00 -0.75 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 55 56 57 A A A Frequencies -- 2698.5766 2736.4225 2738.1306 Red. masses -- 1.0401 1.0550 1.0472 Frc consts -- 4.4626 4.6546 4.6256 IR Inten -- 25.5310 2.6947 40.1906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.03 -0.02 -0.03 5 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.03 0.02 -0.02 6 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 7 1 0.00 0.00 0.01 -0.02 0.03 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.02 0.03 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.03 -0.21 -0.03 -0.03 -0.17 -0.02 10 1 0.00 0.00 0.00 -0.38 0.13 -0.15 -0.40 0.14 -0.16 11 1 0.00 0.00 0.00 0.39 0.14 0.16 -0.39 -0.13 -0.15 12 1 0.00 0.00 0.00 0.03 -0.21 0.03 -0.02 0.15 -0.02 13 1 0.00 0.00 0.00 0.04 0.17 0.47 0.05 0.18 0.50 14 1 0.00 0.00 0.00 -0.04 0.17 -0.48 0.04 -0.18 0.48 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 19 1 0.01 -0.02 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 20 1 0.72 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.09 0.00 -0.65 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 -- 2739.6226 2743.6891 2753.3666 Red. masses -- 1.0679 1.0696 1.0753 Frc consts -- 4.7223 4.7438 4.8031 IR Inten -- 48.4073 18.3592 212.5113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.01 0.00 4 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.01 0.00 7 1 0.09 -0.09 -0.14 -0.08 0.09 0.14 0.00 0.00 -0.01 8 1 -0.09 -0.09 0.14 -0.08 -0.09 0.14 -0.01 -0.01 0.01 9 1 0.09 0.61 0.07 0.09 0.64 0.08 0.03 0.18 0.02 10 1 -0.13 0.04 -0.05 -0.08 0.03 -0.03 0.00 0.00 0.00 11 1 0.12 0.04 0.05 -0.08 -0.03 -0.03 0.00 0.00 0.00 12 1 -0.09 0.60 -0.07 0.10 -0.64 0.08 -0.03 0.18 -0.02 13 1 0.02 0.06 0.17 0.01 0.04 0.13 0.00 0.01 0.02 14 1 -0.01 0.06 -0.16 0.01 -0.04 0.13 0.00 0.01 -0.02 15 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.04 0.03 16 6 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.04 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.12 0.11 0.05 0.08 -0.07 0.25 0.47 -0.42 19 1 0.07 -0.12 -0.11 0.04 -0.08 -0.07 -0.26 0.47 0.42 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 2759.1049 2761.6010 2769.4678 Red. masses -- 1.0707 1.0851 1.0790 Frc consts -- 4.8025 4.8757 4.8762 IR Inten -- 51.9572 199.2276 32.6462 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 -0.01 0.01 0.02 0.02 -0.02 -0.04 2 6 -0.02 -0.03 0.04 -0.01 -0.01 0.02 0.02 0.02 -0.04 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 -0.31 0.32 0.50 0.12 -0.12 -0.19 -0.29 0.31 0.48 8 1 0.31 0.33 -0.51 0.11 0.12 -0.18 -0.29 -0.31 0.47 9 1 0.03 0.18 0.02 -0.01 -0.05 -0.01 -0.03 -0.20 -0.02 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 12 1 -0.03 0.18 -0.02 -0.01 0.04 -0.01 -0.03 0.20 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 14 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 15 6 0.00 0.00 0.00 -0.02 -0.04 0.03 -0.01 -0.01 0.01 16 6 0.00 0.00 0.00 -0.02 0.04 0.03 -0.01 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.02 0.25 0.45 -0.41 0.08 0.15 -0.14 19 1 0.02 -0.03 -0.03 0.24 -0.45 -0.41 0.08 -0.15 -0.14 20 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 925.237251672.176901822.97603 X 0.99933 0.00005 -0.03652 Y -0.00005 1.00000 0.00004 Z 0.03652 -0.00004 0.99933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09361 0.05180 0.04751 Rotational constants (GHZ): 1.95057 1.07928 0.99000 1 imaginary frequencies ignored. Zero-point vibrational energy 470127.0 (Joules/Mol) 112.36306 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.67 216.76 217.41 289.03 293.01 (Kelvin) 307.93 337.60 502.99 661.51 751.45 771.13 809.77 998.37 1100.96 1129.54 1142.64 1180.65 1241.97 1262.17 1322.34 1364.77 1377.82 1399.29 1427.19 1432.06 1453.91 1485.39 1502.46 1505.89 1521.28 1576.64 1592.74 1638.89 1645.06 1678.73 1686.78 1713.01 1721.07 1736.95 1824.02 1838.56 1851.78 1854.05 1874.13 1880.40 1938.61 2021.31 2163.90 2326.30 2408.95 3815.88 3827.85 3848.12 3882.65 3937.10 3939.55 3941.70 3947.55 3961.48 3969.73 3973.32 3984.64 Zero-point correction= 0.179062 (Hartree/Particle) Thermal correction to Energy= 0.188625 Thermal correction to Enthalpy= 0.189569 Thermal correction to Gibbs Free Energy= 0.144282 Sum of electronic and zero-point Energies= 0.170455 Sum of electronic and thermal Energies= 0.180018 Sum of electronic and thermal Enthalpies= 0.180962 Sum of electronic and thermal Free Energies= 0.135675 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.364 37.656 95.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.424 Vibrational 116.587 31.695 24.924 Vibration 1 0.596 1.976 4.666 Vibration 2 0.618 1.902 2.664 Vibration 3 0.619 1.901 2.658 Vibration 4 0.638 1.839 2.125 Vibration 5 0.639 1.835 2.100 Vibration 6 0.644 1.820 2.009 Vibration 7 0.654 1.788 1.843 Vibration 8 0.727 1.576 1.168 Vibration 9 0.818 1.339 0.767 Vibration 10 0.877 1.201 0.605 Vibration 11 0.891 1.170 0.574 Vibration 12 0.919 1.112 0.518 Q Log10(Q) Ln(Q) Total Bot 0.431658D-66 -66.364861 -152.810739 Total V=0 0.994800D+16 15.997736 36.836148 Vib (Bot) 0.973992D-80 -80.011444 -184.233159 Vib (Bot) 1 0.382794D+01 0.582965 1.342327 Vib (Bot) 2 0.134565D+01 0.128932 0.296876 Vib (Bot) 3 0.134143D+01 0.127567 0.293734 Vib (Bot) 4 0.992243D+00 -0.003382 -0.007788 Vib (Bot) 5 0.977730D+00 -0.009781 -0.022522 Vib (Bot) 6 0.926495D+00 -0.033157 -0.076346 Vib (Bot) 7 0.837663D+00 -0.076930 -0.177139 Vib (Bot) 8 0.527888D+00 -0.277458 -0.638870 Vib (Bot) 9 0.370007D+00 -0.431790 -0.994233 Vib (Bot) 10 0.308405D+00 -0.510879 -1.176342 Vib (Bot) 11 0.296733D+00 -0.527634 -1.214923 Vib (Bot) 12 0.275390D+00 -0.560052 -1.289567 Vib (V=0) 0.224467D+03 2.351152 5.413727 Vib (V=0) 1 0.436046D+01 0.639532 1.472577 Vib (V=0) 2 0.193554D+01 0.286802 0.660385 Vib (V=0) 3 0.193158D+01 0.285913 0.658339 Vib (V=0) 4 0.161110D+01 0.207123 0.476918 Vib (V=0) 5 0.159816D+01 0.203620 0.468853 Vib (V=0) 6 0.155280D+01 0.191116 0.440062 Vib (V=0) 7 0.147554D+01 0.168951 0.389025 Vib (V=0) 8 0.122709D+01 0.088878 0.204649 Vib (V=0) 9 0.112202D+01 0.049999 0.115128 Vib (V=0) 10 0.108746D+01 0.036415 0.083848 Vib (V=0) 11 0.108142D+01 0.033995 0.078276 Vib (V=0) 12 0.107082D+01 0.029718 0.068428 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.601180D+06 5.779005 13.306650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050237 0.000036025 0.000017913 2 6 -0.000046846 0.000028481 -0.000022636 3 6 0.002947491 0.001209461 0.017997332 4 6 -0.000069021 -0.000047867 0.000002884 5 6 0.000060168 -0.000017559 0.000013621 6 6 -0.008175163 0.000027554 0.016366597 7 1 -0.000014581 -0.000012742 -0.000005988 8 1 -0.000017447 -0.000008034 0.000005218 9 1 -0.000016269 -0.000005031 -0.000006861 10 1 0.000004752 0.000009190 0.000012367 11 1 -0.000008038 0.000014719 -0.000001458 12 1 0.000013887 -0.000004404 0.000001690 13 1 0.000013108 0.000027920 -0.000007225 14 1 -0.000005916 0.000007450 -0.000006567 15 6 0.008111493 -0.000014320 -0.016386875 16 6 -0.002842072 -0.001222930 -0.017961281 17 6 -0.000044624 -0.000071465 0.000002085 18 1 -0.000020487 0.000012121 -0.000003244 19 1 -0.000005570 0.000006016 -0.000006590 20 1 0.000002017 0.000022169 0.000033052 21 1 0.000041375 0.000006360 -0.000037591 22 8 0.000033684 0.000007929 -0.000007301 23 8 -0.000012178 -0.000011043 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.017997332 RMS 0.004399105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018124201 RMS 0.002357259 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00120 0.00251 0.00606 0.00895 0.01268 Eigenvalues --- 0.01477 0.01767 0.02119 0.02222 0.02714 Eigenvalues --- 0.02895 0.03033 0.03313 0.03493 0.03661 Eigenvalues --- 0.03900 0.04300 0.04805 0.05396 0.06798 Eigenvalues --- 0.07266 0.07533 0.07647 0.07924 0.07970 Eigenvalues --- 0.08272 0.09547 0.10103 0.10391 0.10558 Eigenvalues --- 0.12149 0.14432 0.15889 0.16623 0.18759 Eigenvalues --- 0.19772 0.23037 0.24716 0.24878 0.24941 Eigenvalues --- 0.25238 0.25273 0.25882 0.26474 0.26720 Eigenvalues --- 0.27178 0.27504 0.28008 0.30863 0.32348 Eigenvalues --- 0.33059 0.33663 0.35870 0.37409 0.39687 Eigenvalues --- 0.41524 0.57737 0.58973 0.59173 0.69180 Eigenvalues --- 1.052491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00168423 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70373 -0.00002 0.00000 -0.00013 -0.00013 2.70360 R2 2.58663 -0.00005 0.00000 -0.00003 -0.00003 2.58660 R3 2.05255 0.00002 0.00000 0.00010 0.00010 2.05265 R4 2.58649 -0.00004 0.00000 0.00002 0.00002 2.58651 R5 2.05266 -0.00003 0.00000 0.00000 0.00000 2.05267 R6 2.85142 0.00002 0.00000 0.00000 0.00000 2.85142 R7 2.05976 -0.00002 0.00000 -0.00011 -0.00011 2.05966 R8 4.15984 0.01805 0.00000 0.00000 0.00000 4.15984 R9 2.91378 -0.00002 0.00000 -0.00017 -0.00017 2.91362 R10 2.10112 0.00002 0.00000 0.00009 0.00009 2.10122 R11 2.08970 0.00003 0.00000 0.00011 0.00011 2.08981 R12 2.85147 0.00000 0.00000 0.00002 0.00002 2.85149 R13 2.10120 0.00001 0.00000 0.00001 0.00001 2.10122 R14 2.08971 0.00001 0.00000 0.00009 0.00009 2.08980 R15 2.05974 -0.00001 0.00000 -0.00005 -0.00005 2.05970 R16 4.15740 0.01812 0.00000 0.00000 0.00000 4.15740 R17 5.26456 0.00033 0.00000 -0.00151 -0.00151 5.26305 R18 2.60420 0.00000 0.00000 0.00011 0.00011 2.60431 R19 2.02449 0.00002 0.00000 0.00006 0.00006 2.02456 R20 2.66704 -0.00004 0.00000 0.00008 0.00008 2.66712 R21 2.02448 0.00000 0.00000 0.00001 0.00001 2.02449 R22 2.66702 -0.00004 0.00000 -0.00005 -0.00005 2.66697 R23 2.07344 -0.00004 0.00000 -0.00010 -0.00010 2.07334 R24 2.07461 0.00022 0.00000 -0.00019 -0.00019 2.07442 R25 2.74787 0.00001 0.00000 0.00013 0.00013 2.74800 R26 2.74794 0.00001 0.00000 0.00000 0.00000 2.74794 A1 2.06611 0.00002 0.00000 0.00006 0.00006 2.06617 A2 2.07698 -0.00001 0.00000 0.00005 0.00005 2.07703 A3 2.12140 -0.00001 0.00000 -0.00016 -0.00016 2.12123 A4 2.06617 0.00006 0.00000 0.00007 0.00007 2.06624 A5 2.07718 -0.00004 0.00000 -0.00021 -0.00021 2.07698 A6 2.12108 0.00002 0.00000 0.00017 0.00017 2.12125 A7 2.11492 -0.00006 0.00000 -0.00042 -0.00042 2.11450 A8 2.10625 0.00004 0.00000 0.00015 0.00015 2.10640 A9 2.01151 0.00002 0.00000 0.00025 0.00025 2.01176 A10 1.97614 0.00003 0.00000 0.00008 0.00008 1.97622 A11 1.87255 0.00000 0.00000 -0.00011 -0.00011 1.87244 A12 1.94056 -0.00002 0.00000 0.00007 0.00007 1.94062 A13 1.90500 -0.00004 0.00000 0.00004 0.00004 1.90504 A14 1.92611 0.00002 0.00000 0.00005 0.00005 1.92616 A15 1.83711 0.00000 0.00000 -0.00015 -0.00015 1.83696 A16 1.97616 0.00002 0.00000 0.00005 0.00005 1.97620 A17 1.90496 -0.00002 0.00000 0.00008 0.00008 1.90504 A18 1.92615 0.00001 0.00000 0.00001 0.00001 1.92616 A19 1.87224 -0.00001 0.00000 0.00018 0.00018 1.87241 A20 1.94076 0.00000 0.00000 -0.00011 -0.00011 1.94065 A21 1.83719 0.00000 0.00000 -0.00022 -0.00022 1.83697 A22 2.11422 -0.00004 0.00000 0.00013 0.00013 2.11435 A23 2.10637 0.00002 0.00000 -0.00005 -0.00005 2.10632 A24 2.01174 0.00002 0.00000 -0.00001 -0.00001 2.01174 A25 1.52620 0.00146 0.00000 0.00151 0.00150 1.52770 A26 2.33989 0.00000 0.00000 0.00020 0.00020 2.34008 A27 1.91468 -0.00002 0.00000 -0.00009 -0.00009 1.91459 A28 1.95166 0.00001 0.00000 -0.00003 -0.00003 1.95163 A29 2.34065 -0.00003 0.00000 -0.00030 -0.00030 2.34035 A30 1.91459 0.00002 0.00000 0.00010 0.00010 1.91470 A31 1.95165 0.00000 0.00000 0.00011 0.00011 1.95176 A32 1.88805 -0.00012 0.00000 -0.00021 -0.00021 1.88785 A33 1.88785 -0.00010 0.00000 -0.00001 -0.00001 1.88784 A34 1.89598 0.00031 0.00000 -0.00014 -0.00014 1.89584 A35 1.89550 0.00027 0.00000 0.00044 0.00044 1.89594 A36 1.85805 -0.00003 0.00000 0.00003 0.00003 1.85808 A37 1.99323 0.00180 0.00000 0.00007 0.00006 1.99329 A38 1.86493 0.00000 0.00000 -0.00001 -0.00001 1.86492 A39 1.86480 0.00002 0.00000 0.00012 0.00012 1.86492 A40 3.78403 0.00019 0.00000 -0.00035 -0.00035 3.78368 A41 4.06377 0.00027 0.00000 0.00036 0.00036 4.06413 D1 -0.00048 0.00002 0.00000 0.00070 0.00070 0.00022 D2 -2.93848 -0.00020 0.00000 0.00051 0.00051 -2.93797 D3 2.93783 0.00007 0.00000 0.00043 0.00043 2.93826 D4 -0.00016 -0.00015 0.00000 0.00024 0.00024 0.00007 D5 -0.55448 0.00002 0.00000 0.00015 0.00015 -0.55433 D6 2.94022 0.00001 0.00000 -0.00009 -0.00008 2.94014 D7 2.79581 -0.00003 0.00000 0.00040 0.00040 2.79621 D8 0.00733 -0.00004 0.00000 0.00017 0.00017 0.00749 D9 0.55365 -0.00006 0.00000 0.00019 0.00019 0.55384 D10 -2.93995 -0.00007 0.00000 0.00016 0.00016 -2.93979 D11 -2.79690 0.00016 0.00000 0.00034 0.00034 -2.79657 D12 -0.00732 0.00015 0.00000 0.00031 0.00031 -0.00700 D13 1.06038 0.00007 0.00000 0.00197 0.00197 1.06235 D14 -1.87097 -0.00016 0.00000 0.00179 0.00179 -1.86918 D15 -0.52564 0.00005 0.00000 -0.00197 -0.00197 -0.52761 D16 1.57731 0.00002 0.00000 -0.00194 -0.00194 1.57538 D17 -2.70576 0.00001 0.00000 -0.00215 -0.00215 -2.70790 D18 2.94999 0.00005 0.00000 -0.00193 -0.00193 2.94805 D19 -1.23025 0.00002 0.00000 -0.00190 -0.00190 -1.23215 D20 0.76987 0.00001 0.00000 -0.00211 -0.00211 0.76775 D21 -0.00299 0.00001 0.00000 0.00266 0.00266 -0.00034 D22 2.08102 0.00000 0.00000 0.00297 0.00297 2.08399 D23 -2.19122 -0.00001 0.00000 0.00276 0.00276 -2.18846 D24 -2.08742 0.00001 0.00000 0.00271 0.00271 -2.08471 D25 -0.00340 0.00000 0.00000 0.00302 0.00302 -0.00038 D26 2.00754 0.00000 0.00000 0.00281 0.00281 2.01036 D27 2.18491 0.00003 0.00000 0.00284 0.00284 2.18776 D28 -2.01426 0.00002 0.00000 0.00315 0.00315 -2.01111 D29 -0.00331 0.00001 0.00000 0.00294 0.00294 -0.00037 D30 0.53018 -0.00004 0.00000 -0.00194 -0.00194 0.52824 D31 -2.94649 -0.00003 0.00000 -0.00173 -0.00173 -2.94822 D32 -1.57252 -0.00002 0.00000 -0.00219 -0.00219 -1.57472 D33 1.23399 -0.00001 0.00000 -0.00198 -0.00198 1.23201 D34 2.71053 -0.00001 0.00000 -0.00198 -0.00198 2.70855 D35 -0.76614 0.00000 0.00000 -0.00177 -0.00177 -0.76791 D36 0.77719 0.00074 0.00000 -0.00355 -0.00355 0.77364 D37 0.00056 0.00000 0.00000 0.00059 0.00059 0.00115 D38 -2.68302 0.00002 0.00000 0.00080 0.00080 -2.68222 D39 2.68231 -0.00002 0.00000 0.00079 0.00079 2.68310 D40 -0.00127 -0.00001 0.00000 0.00100 0.00100 -0.00027 D41 0.07259 0.00004 0.00000 -0.00151 -0.00151 0.07108 D42 2.86353 0.00003 0.00000 -0.00129 -0.00129 2.86224 D43 -0.07058 -0.00003 0.00000 -0.00006 -0.00006 -0.07065 D44 -2.86315 -0.00001 0.00000 0.00022 0.00022 -2.86293 D45 0.49370 0.00013 0.00000 0.00254 0.00254 0.49625 D46 -1.52044 -0.00015 0.00000 0.00235 0.00235 -1.51809 D47 2.13784 -0.00013 0.00000 -0.00095 -0.00095 2.13688 D48 -1.92594 -0.00040 0.00000 -0.00131 -0.00131 -1.92725 D49 0.11236 0.00006 0.00000 -0.00085 -0.00085 0.11151 D50 -2.13871 0.00014 0.00000 0.00166 0.00166 -2.13705 D51 1.92552 0.00043 0.00000 0.00150 0.00150 1.92702 D52 -0.11310 -0.00006 0.00000 0.00143 0.00143 -0.11167 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006724 0.001800 NO RMS Displacement 0.001684 0.001200 NO Predicted change in Energy=-2.258975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C9H12O2|MMN115|14-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise2_TS_endo_opt_min_pm6_trial1||0,1|C,-0.5330822249,1.2727513187,2 .4294635749|C,0.8745577169,1.4186019554,2.639998795|C,1.4587436009,2.6 159398826,2.3261786236|C,0.7000139405,3.9135479111,2.4578476814|C,-0.8 173459983,3.7561256364,2.2335315785|C,-1.2292039808,2.3377278209,1.924 6759285|H,-0.974749274,0.2822771912,2.4898390089|H,1.4693033815,0.5355 962641,2.8555354828|H,2.5438253037,2.7132179479,2.2916753586|H,0.87878 53578,4.2980304082,3.4856905492|H,-1.3561991899,4.0628019241,3.1565322 209|H,-2.254355383,2.2167094453,1.5747437609|H,1.1105644522,4.68685422 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Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:18:10 2017.