Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3704. 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\EXO \excersise2_TS_minimum_exo_opt_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; ---------------------------------------- excersise2_TS_minimum_exo_opt_pm6_trial1 ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6986 0.55871 -0.86128 C 2.09376 0.55871 -0.86128 C 2.7913 1.76646 -0.86128 C 2.09364 2.97497 -0.86248 C 0.69882 2.97489 -0.86296 C 0.00122 1.76668 -0.86196 H 0.14884 -0.39361 -0.86083 H 2.64327 -0.3938 -0.85997 H 3.89098 1.76654 -0.86065 H 2.40953 3.5233 0.00033 H 0.38232 3.52343 -0.0005 H -1.09839 1.76687 -0.86214 H 0.38291 3.52166 -1.72676 H 2.41012 3.52193 -1.72595 C 0.8731 4.09918 -3.03916 C 0.2512 1.77387 -3.04958 C 1.53978 1.81564 -2.66995 H 0.61056 4.81889 -2.22688 H -0.37595 0.8894 -3.16936 H 2.18341 0.97258 -2.41507 H 1.12275 4.69079 -3.95267 O 2.06095 3.22006 -2.62127 O -0.29674 3.1433 -3.31521 Add virtual bond connecting atoms O22 and H14 Dist= 1.90D+00. The following ModRedundant input section has been read: B 6 16 F B 3 17 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(3,17) 2.2 Frozen ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 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(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! R16 R(6,16) 2.2019 Frozen ! ! R17 R(14,22) 1.0073 estimate D2E/DX2 ! ! R18 R(15,18) 1.1166 estimate D2E/DX2 ! ! R19 R(15,21) 1.1166 estimate D2E/DX2 ! ! R20 R(15,22) 1.5357 estimate D2E/DX2 ! ! R21 R(15,23) 1.5357 estimate D2E/DX2 ! ! R22 R(16,17) 1.344 estimate D2E/DX2 ! ! R23 R(16,19) 1.0909 estimate D2E/DX2 ! ! R24 R(16,23) 1.4987 estimate D2E/DX2 ! ! R25 R(17,20) 1.0909 estimate D2E/DX2 ! ! R26 R(17,22) 1.4988 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(3,4,14) 107.1891 estimate D2E/DX2 ! ! A13 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A14 A(5,4,14) 107.1891 estimate D2E/DX2 ! ! A15 A(10,4,14) 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(4,5,13) 107.1866 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A21 A(11,5,13) 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(4,14,22) 117.4869 estimate D2E/DX2 ! ! A26 A(18,15,21) 107.8319 estimate D2E/DX2 ! ! A27 A(18,15,22) 110.6643 estimate D2E/DX2 ! ! A28 A(18,15,23) 110.6623 estimate D2E/DX2 ! ! A29 A(21,15,22) 110.6696 estimate D2E/DX2 ! ! A30 A(21,15,23) 110.673 estimate D2E/DX2 ! ! A31 A(22,15,23) 106.3677 estimate D2E/DX2 ! ! A32 A(17,16,19) 127.4035 estimate D2E/DX2 ! ! A33 A(17,16,23) 111.8518 estimate D2E/DX2 ! ! A34 A(19,16,23) 120.7447 estimate D2E/DX2 ! ! A35 A(16,17,20) 127.4219 estimate D2E/DX2 ! ! A36 A(16,17,22) 111.8196 estimate D2E/DX2 ! ! A37 A(20,17,22) 120.7585 estimate D2E/DX2 ! ! A38 A(14,22,15) 109.7811 estimate D2E/DX2 ! ! A39 A(14,22,17) 115.4818 estimate D2E/DX2 ! ! A40 A(15,22,17) 104.9874 estimate D2E/DX2 ! ! A41 A(15,23,16) 104.9736 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(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -122.3596 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -57.5909 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 57.6217 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.3828 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.0153 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 115.2235 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.4068 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -115.1973 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 0.0109 estimate D2E/DX2 ! ! D28 D(3,4,14,22) 74.8232 estimate D2E/DX2 ! ! D29 D(5,4,14,22) -55.2257 estimate D2E/DX2 ! ! D30 D(10,4,14,22) -170.2013 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D32 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D33 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D34 D(11,5,6,12) 57.5922 estimate D2E/DX2 ! ! D35 D(13,5,6,1) 122.3583 estimate D2E/DX2 ! ! D36 D(13,5,6,12) -57.616 estimate D2E/DX2 ! ! D37 D(4,14,22,15) 98.7674 estimate D2E/DX2 ! ! D38 D(4,14,22,17) -19.6467 estimate D2E/DX2 ! ! D39 D(18,15,22,14) -4.525 estimate D2E/DX2 ! ! D40 D(18,15,22,17) 120.1962 estimate D2E/DX2 ! ! D41 D(21,15,22,14) 114.9526 estimate D2E/DX2 ! ! D42 D(21,15,22,17) -120.3261 estimate D2E/DX2 ! ! D43 D(23,15,22,14) -124.7783 estimate D2E/DX2 ! ! D44 D(23,15,22,17) -0.057 estimate D2E/DX2 ! ! D45 D(18,15,23,16) -120.2106 estimate D2E/DX2 ! ! D46 D(21,15,23,16) 120.3109 estimate D2E/DX2 ! ! D47 D(22,15,23,16) 0.0439 estimate D2E/DX2 ! ! D48 D(19,16,17,20) -0.0188 estimate D2E/DX2 ! ! D49 D(19,16,17,22) 179.9795 estimate D2E/DX2 ! ! D50 D(23,16,17,20) 179.9769 estimate D2E/DX2 ! ! D51 D(23,16,17,22) -0.0248 estimate D2E/DX2 ! ! D52 D(17,16,23,15) -0.0132 estimate D2E/DX2 ! ! D53 D(19,16,23,15) 179.9828 estimate D2E/DX2 ! ! D54 D(16,17,22,14) 121.0952 estimate D2E/DX2 ! ! D55 D(16,17,22,15) 0.0519 estimate D2E/DX2 ! ! D56 D(20,17,22,14) -58.9064 estimate D2E/DX2 ! ! D57 D(20,17,22,15) -179.9497 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 134 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698598 0.558708 -0.861281 2 6 0 2.093758 0.558708 -0.861281 3 6 0 2.791296 1.766459 -0.861281 4 6 0 2.093642 2.974968 -0.862480 5 6 0 0.698817 2.974890 -0.862959 6 6 0 0.001216 1.766684 -0.861963 7 1 0 0.148839 -0.393609 -0.860831 8 1 0 2.643266 -0.393805 -0.859966 9 1 0 3.890976 1.766539 -0.860647 10 1 0 2.409529 3.523302 0.000332 11 1 0 0.382321 3.523427 -0.000499 12 1 0 -1.098388 1.766867 -0.862143 13 1 0 0.382914 3.521662 -1.726757 14 1 0 2.410122 3.521932 -1.725945 15 6 0 0.873099 4.099183 -3.039162 16 6 0 0.251199 1.773874 -3.049580 17 6 0 1.539780 1.815639 -2.669952 18 1 0 0.610561 4.818890 -2.226876 19 1 0 -0.375945 0.889396 -3.169362 20 1 0 2.183409 0.972584 -2.415071 21 1 0 1.122752 4.690789 -3.952672 22 8 0 2.060949 3.220058 -2.621269 23 8 0 -0.296744 3.143299 -3.315212 --------------------------------------------------------------------- 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 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 15 C 4.160357 4.332220 3.723471 2.737065 2.455660 16 C 2.542724 3.108103 3.352730 3.101714 2.534584 17 C 2.357700 2.271135 2.200000 2.217602 2.305711 18 H 4.474566 4.713159 3.992216 2.731511 2.295298 19 H 2.567340 3.396472 4.015955 3.971168 3.289968 20 H 2.188657 1.610464 1.847709 2.535378 2.936375 21 H 5.177904 5.251061 4.570825 3.665508 3.559544 22 O 3.469342 3.190832 2.396646 1.776084 2.237669 23 O 3.700350 4.291432 4.177733 3.429019 2.651989 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 1.993366 4.016710 4.603411 4.017101 2.662706 14 H 3.103254 4.603616 4.017122 2.454195 1.726278 15 C 3.307706 5.045280 5.298049 4.392577 3.454095 16 C 2.201865 3.082058 3.900669 4.247288 4.125634 17 C 2.374531 3.176226 3.061923 2.967173 3.286791 18 H 3.398565 5.408272 5.759559 4.684501 3.142497 19 H 2.497193 2.692733 4.011926 4.930128 4.974262 20 H 2.793690 2.902002 2.120575 2.441800 3.520152 21 H 4.400080 6.029849 6.142465 5.076900 4.317992 22 O 3.074077 4.451279 4.062177 2.926005 2.662002 23 O 2.828830 4.328076 5.213731 5.045528 4.296644 11 12 13 14 15 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.662544 4.016969 2.027207 0.000000 15 C 3.131426 3.750449 1.515328 2.102425 0.000000 16 C 3.517816 2.570275 2.195900 3.077119 2.407059 17 C 3.373756 3.198512 2.266819 2.135434 2.407353 18 H 2.585937 3.754709 1.408809 2.274082 1.116562 19 H 4.189842 2.571991 3.096094 4.095835 3.446708 20 H 3.947262 3.716539 3.195834 2.650561 3.447031 21 H 4.186960 4.799390 2.620861 2.825218 1.116613 22 O 3.127020 3.897139 1.925335 1.007300 1.535735 23 O 3.404842 2.924849 1.768695 3.161685 1.535725 16 17 18 19 20 16 C 0.000000 17 C 1.343987 0.000000 18 H 3.174603 3.174787 0.000000 19 H 1.090852 2.185713 4.159614 0.000000 20 H 2.185887 1.090855 4.159728 2.669488 0.000000 21 H 3.175464 3.175810 1.804749 4.160559 4.161040 22 O 2.355863 1.498792 2.194410 3.416261 2.260233 23 O 1.498709 2.356239 2.194375 2.260005 3.416638 21 22 23 21 H 0.000000 22 O 2.194515 0.000000 23 O 2.194550 2.458895 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 -1.651941 1.197675 0.149682 2 6 0 -2.146525 0.058042 -0.485215 3 6 0 -1.555282 -1.183176 -0.250631 4 6 0 -0.468166 -1.284972 0.618296 5 6 0 0.026545 -0.145496 1.252640 6 6 0 -0.565616 1.095874 1.018637 7 1 0 -2.118510 2.176106 -0.035060 8 1 0 -3.003462 0.138515 -1.169631 9 1 0 -1.945459 -2.081589 -0.750542 10 1 0 -0.739863 -1.980649 1.384531 11 1 0 -0.020611 -0.324671 2.306477 12 1 0 -0.175567 1.994009 1.518981 13 1 0 1.059177 -0.058467 0.986188 14 1 0 0.340212 -1.714661 0.064408 15 6 0 2.108381 -0.577934 0.024136 16 6 0 0.720949 1.224398 -0.763621 17 6 0 0.055368 0.090172 -1.040815 18 1 0 2.192364 -0.888621 1.093310 19 1 0 0.404218 2.246832 -0.974022 20 1 0 -0.917759 -0.006118 -1.524258 21 1 0 3.002789 -0.970151 -0.517181 22 8 0 0.815185 -1.123808 -0.598877 23 8 0 2.032338 0.951553 -0.091355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1518037 1.3406001 1.1315614 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 401.6018318970 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) = 0.432699972575 A.U. after 20 cycles NFock= 19 Conv=0.69D-08 -V/T= 1.0114 ********************************************************************** 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 -- -1.28966 -1.10627 -1.08871 -1.01518 -0.97755 Alpha occ. eigenvalues -- -0.92336 -0.89360 -0.81100 -0.77982 -0.76040 Alpha occ. eigenvalues -- -0.72383 -0.65941 -0.63919 -0.59140 -0.58292 Alpha occ. eigenvalues -- -0.56742 -0.55451 -0.54653 -0.52954 -0.51176 Alpha occ. eigenvalues -- -0.49088 -0.47060 -0.46332 -0.42937 -0.42143 Alpha occ. eigenvalues -- -0.41806 -0.39141 -0.34699 -0.29864 -0.27744 Alpha virt. eigenvalues -- 0.00917 0.03679 0.03701 0.05023 0.07509 Alpha virt. eigenvalues -- 0.08393 0.12986 0.15964 0.16279 0.16616 Alpha virt. eigenvalues -- 0.17314 0.18777 0.18862 0.19529 0.20154 Alpha virt. eigenvalues -- 0.20544 0.20868 0.21352 0.21602 0.22028 Alpha virt. eigenvalues -- 0.23017 0.23322 0.23786 0.24178 0.25931 Alpha virt. eigenvalues -- 0.27151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.274663 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.223024 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104373 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.376126 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.372028 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.030923 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 0.856090 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855589 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864960 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840435 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854718 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866024 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 0.791226 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.690307 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.914455 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.043336 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.020989 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854572 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 0.811266 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.754100 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867128 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.326942 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.406725 Mulliken charges: 1 1 C -0.274663 2 C -0.223024 3 C -0.104373 4 C -0.376126 5 C -0.372028 6 C -0.030923 7 H 0.143910 8 H 0.144411 9 H 0.135040 10 H 0.159565 11 H 0.145282 12 H 0.133976 13 H 0.208774 14 H 0.309693 15 C 0.085545 16 C -0.043336 17 C -0.020989 18 H 0.145428 19 H 0.188734 20 H 0.245900 21 H 0.132872 22 O -0.326942 23 O -0.406725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.130754 2 C -0.078613 3 C 0.030667 4 C -0.216561 5 C -0.017972 6 C 0.103052 15 C 0.363845 16 C 0.145397 17 C 0.224911 22 O -0.017249 23 O -0.406725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4686 Y= -1.3668 Z= 0.2421 Tot= 1.4650 N-N= 4.016018318970D+02 E-N=-7.251676783025D+02 KE=-3.805019457709D+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 -0.076314594 -0.006131453 0.040338302 2 6 0.062845099 -0.015505349 0.053588587 3 6 0.054780121 -0.098028482 0.059923528 4 6 0.086289470 -0.010483931 0.209848967 5 6 -0.098764012 0.044593486 0.092232341 6 6 -0.041385887 -0.125204512 0.026070726 7 1 0.004034103 0.005503060 0.001950538 8 1 -0.003074118 0.003741620 0.002333606 9 1 -0.004242609 0.000321728 0.001928315 10 1 0.020292483 0.024984581 0.022815933 11 1 -0.017983221 0.022516241 0.026066733 12 1 0.003505842 0.000487026 0.002803396 13 1 -0.055257207 0.019886885 0.046551690 14 1 0.108116934 0.111640564 0.049980419 15 6 0.009261005 0.013538085 -0.100612522 16 6 -0.014489935 0.035615504 -0.041887510 17 6 0.005036929 0.026714428 -0.142371840 18 1 0.001338246 -0.000466826 -0.008648597 19 1 -0.004459208 0.019366943 -0.007403434 20 1 0.012969261 0.002240154 -0.062090031 21 1 -0.005636376 -0.015901108 0.003520557 22 8 -0.094188442 -0.037079151 -0.272232233 23 8 0.047326116 -0.022349492 -0.004707471 ------------------------------------------------------------------- Cartesian Forces: Max 0.272232233 RMS 0.064010970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.325849591 RMS 0.057859273 Search for a local minimum. Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00869 0.01364 0.01461 0.02149 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02191 0.03386 0.04264 0.04939 Eigenvalues --- 0.05300 0.06415 0.06692 0.07420 0.07977 Eigenvalues --- 0.08550 0.10402 0.10779 0.11024 0.12256 Eigenvalues --- 0.12717 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19465 0.20759 0.22000 Eigenvalues --- 0.22035 0.22737 0.28006 0.28399 0.31161 Eigenvalues --- 0.31910 0.31915 0.32227 0.33718 0.33720 Eigenvalues --- 0.33725 0.33726 0.34714 0.34714 0.36827 Eigenvalues --- 0.37230 0.37230 0.37230 0.41715 0.42107 Eigenvalues --- 0.44008 0.46347 0.46443 0.46466 0.46493 Eigenvalues --- 0.535831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.66219032D-01 EMin= 2.91468969D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.08564260 RMS(Int)= 0.00181381 Iteration 2 RMS(Cart)= 0.00273484 RMS(Int)= 0.00032750 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00032749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032749 Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.04788 0.00000 0.02085 0.02067 2.65714 R2 2.63584 -0.01749 0.00000 -0.00992 -0.01010 2.62574 R3 2.07796 -0.00678 0.00000 -0.00382 -0.00382 2.07415 R4 2.63562 0.01011 0.00000 0.00393 0.00392 2.63955 R5 2.07805 -0.00477 0.00000 -0.00269 -0.00269 2.07536 R6 2.63697 0.09134 0.00000 0.04596 0.04608 2.68305 R7 2.07809 -0.00424 0.00000 -0.00239 -0.00239 2.07571 R8 4.15740 0.13345 0.00000 0.00000 0.00000 4.15740 R9 2.63584 0.21158 0.00000 0.10516 0.10533 2.74116 R10 2.02201 0.03719 0.00000 0.02005 0.02005 2.04206 R11 2.02201 0.32585 0.00000 0.17629 0.17606 2.19807 R12 2.63643 0.12184 0.00000 0.06018 0.06016 2.69659 R13 2.02201 0.03787 0.00000 0.02042 0.02042 2.04242 R14 2.02201 -0.01110 0.00000 -0.00599 -0.00599 2.01602 R15 2.07795 -0.00351 0.00000 -0.00197 -0.00197 2.07598 R16 4.16092 0.19983 0.00000 0.00000 0.00000 4.16092 R17 1.90352 0.28270 0.00000 0.13809 0.13780 2.04132 R18 2.11000 -0.00691 0.00000 -0.00398 -0.00398 2.10602 R19 2.11009 -0.01257 0.00000 -0.00723 -0.00723 2.10286 R20 2.90212 -0.00774 0.00000 -0.00464 -0.00468 2.89743 R21 2.90210 -0.03397 0.00000 -0.01992 -0.01968 2.88242 R22 2.53977 -0.00665 0.00000 -0.00304 -0.00316 2.53661 R23 2.06141 -0.01233 0.00000 -0.00685 -0.00685 2.05456 R24 2.83215 -0.02399 0.00000 -0.01349 -0.01332 2.81883 R25 2.06142 -0.00859 0.00000 -0.00477 -0.00477 2.05665 R26 2.83231 -0.07325 0.00000 -0.04213 -0.04241 2.78990 A1 2.09437 0.00311 0.00000 -0.00285 -0.00334 2.09103 A2 2.09435 -0.00233 0.00000 0.00087 0.00111 2.09546 A3 2.09447 -0.00078 0.00000 0.00198 0.00223 2.09670 A4 2.09455 0.01500 0.00000 0.00562 0.00527 2.09981 A5 2.09406 -0.00831 0.00000 -0.00339 -0.00326 2.09080 A6 2.09458 -0.00667 0.00000 -0.00221 -0.00207 2.09250 A7 2.09429 0.04908 0.00000 0.03334 0.03338 2.12768 A8 2.09462 -0.02421 0.00000 -0.01643 -0.01649 2.07813 A9 2.09427 -0.02487 0.00000 -0.01691 -0.01697 2.07731 A10 2.09429 -0.07029 0.00000 -0.04419 -0.04386 2.05043 A11 1.87080 0.01676 0.00000 0.00851 0.00864 1.87944 A12 1.87080 -0.00340 0.00000 -0.00599 -0.00585 1.86495 A13 1.87080 0.01764 0.00000 0.01116 0.01074 1.88155 A14 1.87080 0.05143 0.00000 0.03692 0.03667 1.90747 A15 1.87700 -0.00844 0.00000 -0.00386 -0.00408 1.87292 A16 2.09448 -0.03159 0.00000 -0.01451 -0.01440 2.08008 A17 1.87076 0.02197 0.00000 0.01540 0.01542 1.88617 A18 1.87076 0.03844 0.00000 0.02633 0.02606 1.89682 A19 1.87076 0.02134 0.00000 0.01412 0.01404 1.88480 A20 1.87076 -0.02528 0.00000 -0.02295 -0.02274 1.84802 A21 1.87697 -0.02679 0.00000 -0.02055 -0.02070 1.85627 A22 2.09440 0.03472 0.00000 0.02262 0.02218 2.11657 A23 2.09453 -0.01685 0.00000 -0.01094 -0.01093 2.08361 A24 2.09426 -0.01787 0.00000 -0.01167 -0.01166 2.08260 A25 2.05053 0.00628 0.00000 0.00824 0.00700 2.05753 A26 1.88202 -0.00088 0.00000 0.00080 0.00082 1.88284 A27 1.93146 0.01556 0.00000 0.00887 0.00864 1.94009 A28 1.93142 -0.02530 0.00000 -0.02154 -0.02164 1.90978 A29 1.93155 0.00697 0.00000 0.00594 0.00608 1.93763 A30 1.93161 0.04339 0.00000 0.03200 0.03233 1.96393 A31 1.85647 -0.03940 0.00000 -0.02590 -0.02634 1.83013 A32 2.22361 0.01229 0.00000 0.00919 0.00893 2.23254 A33 1.95218 0.00982 0.00000 0.00644 0.00553 1.95771 A34 2.10739 -0.02210 0.00000 -0.01563 -0.01582 2.09158 A35 2.22393 0.01638 0.00000 0.01118 0.01150 2.23543 A36 1.95162 -0.03227 0.00000 -0.02200 -0.02288 1.92874 A37 2.10763 0.01590 0.00000 0.01083 0.01117 2.11881 A38 1.91604 0.03910 0.00000 0.03301 0.03423 1.95027 A39 2.01554 -0.08874 0.00000 -0.06836 -0.06879 1.94674 A40 1.83238 0.04893 0.00000 0.03229 0.03223 1.86461 A41 1.83214 0.01298 0.00000 0.00922 0.00904 1.84117 D1 0.00056 -0.01358 0.00000 -0.01226 -0.01244 -0.01187 D2 3.14078 0.00071 0.00000 0.00118 0.00115 -3.14126 D3 -3.14112 -0.01194 0.00000 -0.01124 -0.01137 3.13070 D4 -0.00091 0.00236 0.00000 0.00221 0.00222 0.00132 D5 0.00026 -0.02186 0.00000 -0.02071 -0.02080 -0.02054 D6 3.14140 0.01205 0.00000 0.01048 0.01055 -3.13124 D7 -3.14124 -0.02350 0.00000 -0.02173 -0.02187 3.12007 D8 -0.00010 0.01041 0.00000 0.00945 0.00947 0.00938 D9 -0.00099 0.02502 0.00000 0.02378 0.02384 0.02285 D10 3.14093 0.01085 0.00000 0.01041 0.01063 -3.13163 D11 -3.14120 0.01072 0.00000 0.01033 0.01024 -3.13096 D12 0.00072 -0.00345 0.00000 -0.00304 -0.00297 -0.00226 D13 0.00060 -0.00105 0.00000 -0.00235 -0.00205 -0.00146 D14 2.13677 -0.01367 0.00000 -0.01197 -0.01165 2.12511 D15 -2.13558 -0.01690 0.00000 -0.01519 -0.01504 -2.15062 D16 -3.14132 0.01312 0.00000 0.01102 0.01116 -3.13016 D17 -1.00515 0.00050 0.00000 0.00140 0.00156 -1.00359 D18 1.00569 -0.00273 0.00000 -0.00182 -0.00183 1.00386 D19 0.00023 -0.03441 0.00000 -0.03063 -0.03021 -0.02998 D20 2.13644 -0.00904 0.00000 -0.00840 -0.00808 2.12836 D21 -2.13598 -0.01052 0.00000 -0.01178 -0.01129 -2.14727 D22 -2.13594 -0.02137 0.00000 -0.01972 -0.01952 -2.15546 D23 0.00027 0.00401 0.00000 0.00251 0.00261 0.00288 D24 2.01103 0.00252 0.00000 -0.00087 -0.00060 2.01043 D25 2.13640 -0.04530 0.00000 -0.03871 -0.03898 2.09742 D26 -2.01057 -0.01992 0.00000 -0.01648 -0.01686 -2.02743 D27 0.00019 -0.02141 0.00000 -0.01986 -0.02007 -0.01988 D28 1.30591 -0.03446 0.00000 -0.02390 -0.02401 1.28190 D29 -0.96387 0.02077 0.00000 0.01034 0.01020 -0.95367 D30 -2.97057 -0.02087 0.00000 -0.01889 -0.01888 -2.98945 D31 -0.00066 0.04588 0.00000 0.04216 0.04225 0.04159 D32 3.14138 0.01197 0.00000 0.01098 0.01092 -3.13088 D33 -2.13687 0.02019 0.00000 0.01930 0.01945 -2.11742 D34 1.00517 -0.01371 0.00000 -0.01188 -0.01187 0.99330 D35 2.13556 0.05305 0.00000 0.04734 0.04762 2.18318 D36 -1.00559 0.01914 0.00000 0.01616 0.01630 -0.98929 D37 1.72382 0.01945 0.00000 0.01341 0.01267 1.73649 D38 -0.34290 -0.01344 0.00000 -0.00707 -0.00649 -0.34939 D39 -0.07898 0.04598 0.00000 0.04201 0.04182 -0.03716 D40 2.09782 -0.00827 0.00000 -0.00149 -0.00129 2.09653 D41 2.00630 0.05944 0.00000 0.05259 0.05252 2.05882 D42 -2.10009 0.00520 0.00000 0.00908 0.00941 -2.09067 D43 -2.17779 0.09175 0.00000 0.07878 0.07874 -2.09905 D44 -0.00099 0.03750 0.00000 0.03528 0.03563 0.03464 D45 -2.09807 0.02101 0.00000 0.01803 0.01783 -2.08024 D46 2.09982 0.01042 0.00000 0.01027 0.01029 2.11011 D47 0.00077 0.00166 0.00000 0.00093 0.00133 0.00210 D48 -0.00033 -0.01006 0.00000 -0.00998 -0.01037 -0.01070 D49 3.14123 0.01268 0.00000 0.01208 0.01144 -3.13051 D50 3.14119 0.05188 0.00000 0.04692 0.04652 -3.09548 D51 -0.00043 0.07462 0.00000 0.06897 0.06832 0.06789 D52 -0.00023 -0.04658 0.00000 -0.04266 -0.04296 -0.04319 D53 3.14129 0.01067 0.00000 0.00993 0.00878 -3.13312 D54 2.11351 -0.03851 0.00000 -0.04103 -0.04142 2.07209 D55 0.00091 -0.06968 0.00000 -0.06480 -0.06472 -0.06381 D56 -1.02811 -0.01749 0.00000 -0.02065 -0.02131 -1.04942 D57 -3.14071 -0.04866 0.00000 -0.04442 -0.04461 3.09786 Item Value Threshold Converged? Maximum Force 0.320208 0.000450 NO RMS Force 0.054013 0.000300 NO Maximum Displacement 0.341398 0.001800 NO RMS Displacement 0.086189 0.001200 NO Predicted change in Energy=-1.938108D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682079 0.494145 -0.842976 2 6 0 2.088005 0.513971 -0.852234 3 6 0 2.775876 1.729640 -0.853670 4 6 0 2.096921 2.976091 -0.818435 5 6 0 0.647087 2.947801 -0.782254 6 6 0 -0.025406 1.689821 -0.820907 7 1 0 0.145648 -0.463385 -0.852230 8 1 0 2.646980 -0.431200 -0.869996 9 1 0 3.874133 1.721362 -0.870528 10 1 0 2.438874 3.511554 0.055672 11 1 0 0.323610 3.472117 0.105773 12 1 0 -1.123578 1.666067 -0.803880 13 1 0 0.273658 3.504144 -1.612413 14 1 0 2.446366 3.576949 -1.751076 15 6 0 0.905094 4.150485 -3.179485 16 6 0 0.271707 1.841227 -2.997375 17 6 0 1.578474 1.880787 -2.693068 18 1 0 0.644094 4.910744 -2.407536 19 1 0 -0.375540 0.969334 -3.051576 20 1 0 2.232999 1.050481 -2.434900 21 1 0 1.158831 4.690531 -4.118772 22 8 0 2.073438 3.271474 -2.717766 23 8 0 -0.263380 3.186305 -3.357229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406097 0.000000 3 C 2.431162 1.396788 0.000000 4 C 2.856998 2.462368 1.419811 0.000000 5 C 2.454657 2.829253 2.453724 1.450561 0.000000 6 C 1.389483 2.418700 2.801757 2.481687 1.426974 7 H 1.097591 2.174391 3.424538 3.954568 3.448555 8 H 2.172056 1.098234 2.164743 3.451791 3.927458 9 H 3.419946 2.156010 1.098417 2.176130 3.453371 10 H 3.605365 3.151651 2.028717 1.080609 2.056803 11 H 3.145941 3.575122 3.157589 2.060300 1.080803 12 H 2.152980 3.412320 3.900289 3.476779 2.185993 13 H 3.133518 3.579226 3.160008 2.057555 1.066832 14 H 3.666202 3.212191 2.080016 1.163168 2.138188 15 C 4.344863 4.476562 3.843141 2.893823 2.694389 16 C 2.573804 3.108404 3.298300 3.060572 2.504432 17 C 2.479746 2.348718 2.200000 2.232202 2.378490 18 H 4.685685 4.882157 4.132604 2.894621 2.548469 19 H 2.494450 3.333694 3.916667 3.889352 3.179611 20 H 2.291088 1.677408 1.804511 2.517827 2.974254 21 H 5.344885 5.383056 4.694955 3.835563 3.798861 22 O 3.628261 3.329301 2.519033 1.922306 2.425995 23 O 3.803037 4.352629 4.198424 3.472850 2.741593 6 7 8 9 10 6 C 0.000000 7 H 2.160216 0.000000 8 H 3.412153 2.501602 0.000000 9 H 3.899982 4.321465 2.477788 0.000000 10 H 3.187441 4.677960 4.055303 2.474389 0.000000 11 H 2.038904 4.054333 4.646080 4.077318 2.116225 12 H 1.098560 2.479482 4.315090 4.998461 4.103135 13 H 2.001921 4.041726 4.655188 4.085600 2.733263 14 H 3.245940 4.735560 4.108748 2.501416 1.807947 15 C 3.533212 5.223090 5.418464 4.477400 3.636888 16 C 2.201865 3.150995 3.915557 4.185131 4.099720 17 C 2.472627 3.307085 3.132184 2.935493 3.309873 18 H 3.652392 5.616822 5.908633 4.792463 3.353560 19 H 2.370143 2.676087 3.982011 4.835518 4.902938 20 H 2.848530 3.025503 2.194466 2.364458 3.507452 21 H 4.613306 6.185442 6.245099 5.171066 4.522663 22 O 3.241118 4.598453 4.177679 3.009591 2.807694 23 O 2.954493 4.445510 5.267150 5.044676 4.365302 11 12 13 14 15 11 H 0.000000 12 H 2.486692 0.000000 13 H 1.719211 2.446328 0.000000 14 H 2.822228 4.158503 2.178346 0.000000 15 C 3.404589 3.991409 1.808917 2.178260 0.000000 16 C 3.505998 2.605555 2.164120 3.048793 2.401462 17 C 3.455507 3.303970 2.346412 2.125453 2.416935 18 H 2.913603 4.027941 1.657700 2.336265 1.114459 19 H 4.089204 2.469238 2.986286 4.056367 3.431633 20 H 3.995637 3.782298 3.245915 2.626058 3.453660 21 H 4.475367 5.034410 2.910821 2.916127 1.112786 22 O 3.327841 4.057241 2.124888 1.080222 1.533256 23 O 3.524008 3.093648 1.853055 3.174123 1.525309 16 17 18 19 20 16 C 0.000000 17 C 1.342315 0.000000 18 H 3.147780 3.183588 0.000000 19 H 1.087227 2.185737 4.121790 0.000000 20 H 2.188224 1.088330 4.174566 2.681670 0.000000 21 H 3.187955 3.178584 1.800493 4.164194 4.152015 22 O 2.317331 1.476350 2.196923 3.377687 2.244612 23 O 1.491660 2.353277 2.167744 2.240750 3.412381 21 22 23 21 H 0.000000 22 O 2.193866 0.000000 23 O 2.205749 2.424229 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 -1.783505 1.146847 -0.001047 2 6 0 -2.170092 -0.082553 -0.563394 3 6 0 -1.505274 -1.259233 -0.210606 4 6 0 -0.446865 -1.268312 0.735729 5 6 0 -0.070881 -0.000389 1.331661 6 6 0 -0.744427 1.188533 0.920496 7 1 0 -2.302037 2.070406 -0.288919 8 1 0 -2.991188 -0.115214 -1.291990 9 1 0 -1.817945 -2.206963 -0.669480 10 1 0 -0.727183 -1.939006 1.535296 11 1 0 -0.175603 -0.089656 2.403669 12 1 0 -0.454624 2.151432 1.362847 13 1 0 0.965231 0.171341 1.144279 14 1 0 0.477609 -1.731806 0.203298 15 6 0 2.247953 -0.472785 0.043411 16 6 0 0.675136 1.153282 -0.762302 17 6 0 0.129818 -0.041891 -1.037982 18 1 0 2.367185 -0.713037 1.125114 19 1 0 0.278306 2.138374 -0.995071 20 1 0 -0.814625 -0.249690 -1.537290 21 1 0 3.161213 -0.823262 -0.487072 22 8 0 0.989591 -1.131269 -0.534340 23 8 0 2.015720 1.025780 -0.120720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1151405 1.2647573 1.0799184 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 396.4167703318 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998716 0.039187 0.016336 -0.027636 Ang= 5.81 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) = 0.271088862607 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0072 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 -0.055343741 0.000762350 0.031205211 2 6 0.049186784 -0.006773615 0.043453778 3 6 0.033106220 -0.072560027 0.052879240 4 6 0.045233400 -0.003611554 0.140683794 5 6 -0.044894225 0.035791197 0.059272815 6 6 -0.020967835 -0.093691808 0.022026863 7 1 0.004103180 0.004615222 0.001387041 8 1 -0.003418002 0.003752873 0.002289531 9 1 -0.003225431 0.001256370 0.001592830 10 1 0.013312918 0.017613778 0.012124068 11 1 -0.010584285 0.013935049 0.019077259 12 1 0.003642427 0.002045157 0.002348209 13 1 -0.031019204 0.029839176 0.013889276 14 1 0.065931440 0.067266226 0.064268319 15 6 -0.001553440 -0.014029634 -0.041332075 16 6 -0.015935819 0.028914321 -0.047219895 17 6 -0.003273633 0.027773121 -0.118190279 18 1 0.002681985 -0.011673946 -0.002579066 19 1 -0.005707959 0.016612635 -0.011346442 20 1 0.011880651 0.004093815 -0.055772182 21 1 -0.004494400 -0.017197379 0.003591786 22 8 -0.075761986 -0.017677534 -0.196601752 23 8 0.047100955 -0.017055792 0.002951674 ------------------------------------------------------------------- Cartesian Forces: Max 0.196601752 RMS 0.045644855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.204874875 RMS 0.037568435 Search for a local minimum. Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.62D-01 DEPred=-1.94D-01 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0900D+00 Trust test= 8.34D-01 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15305661 RMS(Int)= 0.01610536 Iteration 2 RMS(Cart)= 0.03415447 RMS(Int)= 0.00210380 Iteration 3 RMS(Cart)= 0.00063987 RMS(Int)= 0.00206061 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00206061 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00206061 Iteration 1 RMS(Cart)= 0.00023713 RMS(Int)= 0.00002048 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00002068 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00002069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65714 0.03232 0.04133 0.00000 0.04040 2.69754 R2 2.62574 -0.01661 -0.02020 0.00000 -0.02104 2.60470 R3 2.07415 -0.00604 -0.00763 0.00000 -0.00763 2.06652 R4 2.63955 -0.00229 0.00785 0.00000 0.00770 2.64725 R5 2.07536 -0.00501 -0.00537 0.00000 -0.00537 2.06999 R6 2.68305 0.04934 0.09216 0.00000 0.09276 2.77581 R7 2.07571 -0.00326 -0.00477 0.00000 -0.00477 2.07094 R8 4.15740 0.12061 0.00000 0.00000 0.00000 4.15740 R9 2.74116 0.10370 0.21065 0.00000 0.21125 2.95242 R10 2.04206 0.02275 0.04010 0.00000 0.04010 2.08215 R11 2.19807 0.17313 0.35213 0.00000 0.35029 2.54836 R12 2.69659 0.07544 0.12032 0.00000 0.12000 2.81659 R13 2.04242 0.02560 0.04083 0.00000 0.04083 2.08325 R14 2.01602 0.01561 -0.01197 0.00000 -0.01197 2.00405 R15 2.07598 -0.00365 -0.00394 0.00000 -0.00394 2.07203 R16 4.16092 0.14374 0.00000 0.00000 0.00000 4.16092 R17 2.04132 0.20487 0.27560 0.00000 0.27384 2.31517 R18 2.10602 -0.01038 -0.00795 0.00000 -0.00795 2.09807 R19 2.10286 -0.01240 -0.01446 0.00000 -0.01446 2.08840 R20 2.89743 -0.03092 -0.00937 0.00000 -0.00942 2.88802 R21 2.88242 -0.03104 -0.03937 0.00000 -0.03758 2.84483 R22 2.53661 0.00566 -0.00632 0.00000 -0.00708 2.52953 R23 2.05456 -0.00936 -0.01370 0.00000 -0.01370 2.04086 R24 2.81883 -0.02818 -0.02664 0.00000 -0.02575 2.79308 R25 2.05665 -0.00921 -0.00954 0.00000 -0.00954 2.04710 R26 2.78990 -0.04619 -0.08482 0.00000 -0.08609 2.70381 A1 2.09103 0.00106 -0.00668 0.00000 -0.00937 2.08166 A2 2.09546 -0.00188 0.00223 0.00000 0.00357 2.09903 A3 2.09670 0.00082 0.00446 0.00000 0.00580 2.10250 A4 2.09981 0.00362 0.01054 0.00000 0.00838 2.10819 A5 2.09080 -0.00304 -0.00651 0.00000 -0.00569 2.08511 A6 2.09250 -0.00074 -0.00415 0.00000 -0.00332 2.08918 A7 2.12768 0.02761 0.06677 0.00000 0.06674 2.19442 A8 2.07813 -0.01245 -0.03297 0.00000 -0.03311 2.04502 A9 2.07731 -0.01528 -0.03394 0.00000 -0.03416 2.04315 A10 2.05043 -0.03016 -0.08771 0.00000 -0.08526 1.96518 A11 1.87944 0.00851 0.01727 0.00000 0.01779 1.89723 A12 1.86495 0.02668 -0.01170 0.00000 -0.01061 1.85435 A13 1.88155 0.01018 0.02149 0.00000 0.01934 1.90089 A14 1.90747 -0.01338 0.07333 0.00000 0.07055 1.97802 A15 1.87292 0.00040 -0.00816 0.00000 -0.00890 1.86402 A16 2.08008 -0.02475 -0.02879 0.00000 -0.02840 2.05168 A17 1.88617 0.01668 0.03083 0.00000 0.03099 1.91717 A18 1.89682 0.01322 0.05212 0.00000 0.05051 1.94733 A19 1.88480 0.01237 0.02809 0.00000 0.02779 1.91259 A20 1.84802 -0.00138 -0.04547 0.00000 -0.04407 1.80395 A21 1.85627 -0.01686 -0.04139 0.00000 -0.04220 1.81407 A22 2.11657 0.02130 0.04435 0.00000 0.04165 2.15822 A23 2.08361 -0.00908 -0.02185 0.00000 -0.02178 2.06183 A24 2.08260 -0.01290 -0.02332 0.00000 -0.02318 2.05942 A25 2.05753 0.00905 0.01400 0.00000 0.00373 2.06126 A26 1.88284 0.00673 0.00164 0.00000 0.00174 1.88458 A27 1.94009 0.00155 0.01727 0.00000 0.01587 1.95597 A28 1.90978 -0.01416 -0.04328 0.00000 -0.04403 1.86575 A29 1.93763 0.00325 0.01216 0.00000 0.01280 1.95042 A30 1.96393 0.01981 0.06465 0.00000 0.06657 2.03051 A31 1.83013 -0.01782 -0.05268 0.00000 -0.05490 1.77523 A32 2.23254 0.02162 0.01785 0.00000 0.01601 2.24855 A33 1.95771 -0.00949 0.01106 0.00000 0.00564 1.96335 A34 2.09158 -0.01394 -0.03163 0.00000 -0.03208 2.05950 A35 2.23543 0.01254 0.02299 0.00000 0.02454 2.25996 A36 1.92874 -0.01478 -0.04575 0.00000 -0.05048 1.87827 A37 2.11881 0.00211 0.02235 0.00000 0.02436 2.14317 A38 1.95027 0.00059 0.06846 0.00000 0.07491 2.02518 A39 1.94674 -0.02882 -0.13759 0.00000 -0.13971 1.80703 A40 1.86461 0.02465 0.06446 0.00000 0.06353 1.92814 A41 1.84117 0.01448 0.01807 0.00000 0.01675 1.85792 D1 -0.01187 -0.01011 -0.02488 0.00000 -0.02595 -0.03783 D2 -3.14126 0.00458 0.00230 0.00000 0.00219 -3.13907 D3 3.13070 -0.01186 -0.02273 0.00000 -0.02353 3.10717 D4 0.00132 0.00283 0.00445 0.00000 0.00461 0.00593 D5 -0.02054 -0.02060 -0.04160 0.00000 -0.04212 -0.06266 D6 -3.13124 0.00565 0.02109 0.00000 0.02155 -3.10968 D7 3.12007 -0.01885 -0.04374 0.00000 -0.04455 3.07552 D8 0.00938 0.00740 0.01895 0.00000 0.01912 0.02850 D9 0.02285 0.02609 0.04769 0.00000 0.04822 0.07108 D10 -3.13163 0.01472 0.02126 0.00000 0.02277 -3.10886 D11 -3.13096 0.01138 0.02048 0.00000 0.02000 -3.11096 D12 -0.00226 0.00001 -0.00595 0.00000 -0.00545 -0.00771 D13 -0.00146 -0.01103 -0.00410 0.00000 -0.00262 -0.00407 D14 2.12511 -0.01169 -0.02331 0.00000 -0.02140 2.10372 D15 -2.15062 0.00604 -0.03008 0.00000 -0.02846 -2.17908 D16 -3.13016 0.00032 0.02232 0.00000 0.02280 -3.10736 D17 -1.00359 -0.00035 0.00311 0.00000 0.00402 -0.99957 D18 1.00386 0.01739 -0.00366 0.00000 -0.00305 1.00081 D19 -0.02998 -0.01784 -0.06042 0.00000 -0.05791 -0.08789 D20 2.12836 -0.00490 -0.01616 0.00000 -0.01411 2.11425 D21 -2.14727 -0.00912 -0.02258 0.00000 -0.01953 -2.16680 D22 -2.15546 -0.01628 -0.03904 0.00000 -0.03812 -2.19359 D23 0.00288 -0.00334 0.00522 0.00000 0.00568 0.00856 D24 2.01043 -0.00756 -0.00120 0.00000 0.00026 2.01069 D25 2.09742 -0.01524 -0.07797 0.00000 -0.07987 2.01755 D26 -2.02743 -0.00230 -0.03372 0.00000 -0.03607 -2.06350 D27 -0.01988 -0.00652 -0.04014 0.00000 -0.04149 -0.06136 D28 1.28190 -0.04340 -0.04802 0.00000 -0.04831 1.23359 D29 -0.95367 -0.01514 0.02040 0.00000 0.02020 -0.93347 D30 -2.98945 -0.02038 -0.03776 0.00000 -0.03722 -3.02667 D31 0.04159 0.03444 0.08450 0.00000 0.08520 0.12679 D32 -3.13088 0.00827 0.02184 0.00000 0.02164 -3.10924 D33 -2.11742 0.01939 0.03891 0.00000 0.03983 -2.07759 D34 0.99330 -0.00678 -0.02375 0.00000 -0.02373 0.96956 D35 2.18318 0.03375 0.09525 0.00000 0.09697 2.28015 D36 -0.98929 0.00758 0.03259 0.00000 0.03341 -0.95588 D37 1.73649 -0.06316 0.02535 0.00000 0.02050 1.75699 D38 -0.34939 -0.07530 -0.01298 0.00000 -0.00893 -0.35831 D39 -0.03716 0.01650 0.08363 0.00000 0.08290 0.04574 D40 2.09653 -0.00246 -0.00258 0.00000 -0.00153 2.09500 D41 2.05882 0.02821 0.10505 0.00000 0.10497 2.16380 D42 -2.09067 0.00925 0.01883 0.00000 0.02054 -2.07013 D43 -2.09905 0.04287 0.15748 0.00000 0.15767 -1.94139 D44 0.03464 0.02391 0.07126 0.00000 0.07324 0.10787 D45 -2.08024 0.01416 0.03565 0.00000 0.03443 -2.04581 D46 2.11011 0.00255 0.02058 0.00000 0.02084 2.13095 D47 0.00210 -0.00100 0.00266 0.00000 0.00541 0.00751 D48 -0.01070 -0.00526 -0.02074 0.00000 -0.02297 -0.03367 D49 -3.13051 0.00172 0.02288 0.00000 0.01912 -3.11140 D50 -3.09548 0.03301 0.09304 0.00000 0.09020 -3.00527 D51 0.06789 0.04000 0.13665 0.00000 0.13229 0.20018 D52 -0.04319 -0.02414 -0.08592 0.00000 -0.08757 -0.13076 D53 -3.13312 0.00938 0.01755 0.00000 0.01057 -3.12254 D54 2.07209 -0.04073 -0.08284 0.00000 -0.08539 1.98670 D55 -0.06381 -0.04018 -0.12943 0.00000 -0.12895 -0.19276 D56 -1.04942 -0.03446 -0.04262 0.00000 -0.04685 -1.09627 D57 3.09786 -0.03391 -0.08921 0.00000 -0.09040 3.00746 Item Value Threshold Converged? Maximum Force 0.196586 0.000450 NO RMS Force 0.033721 0.000300 NO Maximum Displacement 0.712517 0.001800 NO RMS Displacement 0.174973 0.001200 NO Predicted change in Energy=-5.435068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646333 0.366809 -0.823224 2 6 0 2.072411 0.426812 -0.843147 3 6 0 2.738402 1.659235 -0.840210 4 6 0 2.101195 2.978367 -0.732935 5 6 0 0.545441 2.886376 -0.622889 6 6 0 -0.076590 1.538402 -0.755427 7 1 0 0.134785 -0.599087 -0.858186 8 1 0 2.650107 -0.502159 -0.899383 9 1 0 3.833014 1.636664 -0.888116 10 1 0 2.492982 3.488298 0.161770 11 1 0 0.207980 3.358508 0.314405 12 1 0 -1.169962 1.469408 -0.710366 13 1 0 0.066731 3.452750 -1.380987 14 1 0 2.520102 3.687652 -1.800629 15 6 0 0.962819 4.230807 -3.461950 16 6 0 0.328000 2.004470 -2.869025 17 6 0 1.658401 2.021358 -2.722353 18 1 0 0.706900 5.072436 -2.784584 19 1 0 -0.353043 1.171489 -2.775892 20 1 0 2.332029 1.216800 -2.453265 21 1 0 1.216551 4.653878 -4.450862 22 8 0 2.097195 3.370778 -2.905932 23 8 0 -0.195817 3.270395 -3.423675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427478 0.000000 3 C 2.459147 1.400864 0.000000 4 C 2.990821 2.554097 1.468895 0.000000 5 C 2.529532 2.903379 2.522337 1.562352 0.000000 6 C 1.378349 2.421060 2.818860 2.610892 1.490477 7 H 1.093553 2.192507 3.446616 4.084194 3.517450 8 H 2.185409 1.095391 2.164005 3.527474 3.998529 9 H 3.430987 2.136701 1.095892 2.196234 3.527076 10 H 3.758194 3.249529 2.099921 1.101827 2.184243 11 H 3.230575 3.662086 3.259402 2.196745 1.102410 12 H 2.127767 3.408463 3.915125 3.602490 2.226669 13 H 3.189055 3.669921 3.262968 2.187248 1.060497 14 H 3.936284 3.427868 2.254892 1.348532 2.434831 15 C 4.689725 4.749706 4.079118 3.211235 3.168906 16 C 2.639806 3.104216 3.169435 2.942036 2.422842 17 C 2.714499 2.499079 2.200000 2.251604 2.528772 18 H 5.098385 5.216860 4.422390 3.246298 3.078613 19 H 2.336488 3.189494 3.679918 3.669028 2.895433 20 H 2.494212 1.812171 1.721289 2.473043 3.054449 21 H 5.644810 5.622828 4.931605 4.172879 4.269407 22 O 3.932747 3.594806 2.758212 2.208148 2.802655 23 O 3.987778 4.459814 4.228447 3.549877 2.922556 6 7 8 9 10 6 C 0.000000 7 H 2.150372 0.000000 8 H 3.408737 2.517526 0.000000 9 H 3.913089 4.321617 2.444168 0.000000 10 H 3.353513 4.827849 4.132128 2.515252 0.000000 11 H 2.130330 4.128304 4.726734 4.189471 2.293769 12 H 1.096473 2.450080 4.302991 5.008926 4.272435 13 H 2.019058 4.085993 4.748376 4.210222 2.875423 14 H 3.529098 4.995405 4.287617 2.600571 1.972685 15 C 3.956600 5.549154 5.640449 4.646743 4.003007 16 C 2.201865 3.295348 3.943965 4.042821 4.009316 17 C 2.666879 3.558547 3.267237 2.870776 3.341648 18 H 4.149787 6.017018 6.197269 5.017341 3.792174 19 H 2.072035 2.655281 3.916797 4.615535 4.700779 20 H 2.964377 3.266437 2.338920 2.208831 3.467567 21 H 5.003464 6.455323 6.422835 5.351880 4.925874 22 O 3.564774 4.878949 4.396770 3.176759 3.095360 23 O 3.183325 4.654452 5.357564 5.032853 4.486929 11 12 13 14 15 11 H 0.000000 12 H 2.552955 0.000000 13 H 1.703873 2.431622 0.000000 14 H 3.150811 4.441379 2.500061 0.000000 15 C 3.948612 4.443567 2.395569 2.340969 0.000000 16 C 3.461509 2.681416 2.092853 2.963087 2.389797 17 C 3.621269 3.514595 2.526175 2.090130 2.431564 18 H 3.576339 4.561447 2.236802 2.484652 1.110251 19 H 3.827235 2.241095 2.706681 3.941723 3.400234 20 H 4.093714 3.919879 3.358694 2.562502 3.460696 21 H 5.040135 5.461465 3.491265 3.107503 1.105132 22 O 3.733611 4.371502 2.540661 1.225134 1.528273 23 O 3.760858 3.399199 2.067549 3.191331 1.505421 16 17 18 19 20 16 C 0.000000 17 C 1.338568 0.000000 18 H 3.092428 3.196609 0.000000 19 H 1.079977 2.184273 4.042393 0.000000 20 H 2.193037 1.083280 4.197230 2.704765 0.000000 21 H 3.211089 3.180116 1.792043 4.170873 4.128945 22 O 2.235668 1.430796 2.200747 3.295064 2.213520 23 O 1.478034 2.343089 2.114400 2.202214 3.398374 21 22 23 21 H 0.000000 22 O 2.192873 0.000000 23 O 2.227987 2.352879 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 -1.994755 1.021484 -0.299439 2 6 0 -2.194429 -0.340623 -0.676914 3 6 0 -1.427498 -1.363346 -0.103961 4 6 0 -0.433687 -1.194521 0.964444 5 6 0 -0.294085 0.291848 1.425057 6 6 0 -1.065496 1.321974 0.673201 7 1 0 -2.575842 1.816201 -0.775486 8 1 0 -2.930396 -0.582885 -1.451216 9 1 0 -1.608416 -2.383903 -0.459924 10 1 0 -0.735193 -1.809140 1.827787 11 1 0 -0.520298 0.373072 2.500946 12 1 0 -0.948915 2.370930 0.970445 13 1 0 0.707636 0.631430 1.348290 14 1 0 0.716960 -1.718727 0.495659 15 6 0 2.500224 -0.271913 0.040869 16 6 0 0.612312 0.984937 -0.712287 17 6 0 0.287254 -0.288415 -0.966601 18 1 0 2.699716 -0.362026 1.129327 19 1 0 0.071790 1.885204 -0.964688 20 1 0 -0.593965 -0.690762 -1.451436 21 1 0 3.421470 -0.555979 -0.499437 22 8 0 1.304190 -1.117259 -0.395605 23 8 0 1.990361 1.124514 -0.196456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0753635 1.1318611 0.9837051 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 387.8578979381 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995645 0.076939 0.027091 -0.045129 Ang= 10.70 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) = 0.151006743903 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0040 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 -0.021157321 0.010166108 0.021716469 2 6 0.027829679 0.010386312 0.027658315 3 6 0.005945128 -0.037763094 0.048025266 4 6 -0.002852684 0.000371090 0.048576152 5 6 0.014998785 0.007842035 0.034292468 6 6 0.005482005 -0.041774675 0.030095439 7 1 0.004233465 0.002909674 0.000244806 8 1 -0.003765435 0.003597285 0.002287634 9 1 -0.001232132 0.002950628 0.001671340 10 1 0.000820627 0.005723634 -0.004865308 11 1 0.001971412 -0.000366176 0.006418968 12 1 0.002925618 0.005154731 0.001301337 13 1 -0.010999157 0.032216965 -0.007790045 14 1 0.008325292 0.007230291 0.075947246 15 6 -0.011126828 -0.032030985 0.012214342 16 6 -0.021271611 0.012974663 -0.064091796 17 6 -0.020741928 0.017946830 -0.083377971 18 1 0.006100829 -0.011299639 0.002433699 19 1 -0.010817300 0.010589138 -0.020527862 20 1 0.011821289 0.003932309 -0.048382658 21 1 -0.003536874 -0.018962638 0.002983606 22 8 -0.020870191 0.017710934 -0.094947987 23 8 0.037917333 -0.009505423 0.008116539 ------------------------------------------------------------------- Cartesian Forces: Max 0.094947987 RMS 0.026664227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106621497 RMS 0.025194670 Search for a local minimum. Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00891 0.01465 0.01494 0.02124 Eigenvalues --- 0.02154 0.02155 0.02157 0.02158 0.02163 Eigenvalues --- 0.02227 0.02273 0.03303 0.04033 0.05274 Eigenvalues --- 0.05675 0.06332 0.06591 0.07158 0.07479 Eigenvalues --- 0.08434 0.09952 0.10345 0.10994 0.12220 Eigenvalues --- 0.12953 0.15685 0.15936 0.15956 0.15983 Eigenvalues --- 0.15992 0.15999 0.19766 0.20472 0.21969 Eigenvalues --- 0.22176 0.22526 0.27706 0.28302 0.30871 Eigenvalues --- 0.31894 0.31915 0.32412 0.33705 0.33718 Eigenvalues --- 0.33724 0.33726 0.34701 0.34716 0.37055 Eigenvalues --- 0.37224 0.37230 0.39620 0.40403 0.41926 Eigenvalues --- 0.43436 0.45996 0.46429 0.46452 0.51881 Eigenvalues --- 0.565311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.10210695D-01 EMin= 3.10681716D-03 Quartic linear search produced a step of 0.20885. Iteration 1 RMS(Cart)= 0.24872505 RMS(Int)= 0.04756379 Iteration 2 RMS(Cart)= 0.20970338 RMS(Int)= 0.02216386 Iteration 3 RMS(Cart)= 0.07122809 RMS(Int)= 0.01330029 Iteration 4 RMS(Cart)= 0.00644095 RMS(Int)= 0.01320063 Iteration 5 RMS(Cart)= 0.00067259 RMS(Int)= 0.01320040 Iteration 6 RMS(Cart)= 0.00006611 RMS(Int)= 0.01320040 Iteration 7 RMS(Cart)= 0.00000674 RMS(Int)= 0.01320040 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.01320040 Iteration 1 RMS(Cart)= 0.00328069 RMS(Int)= 0.00033332 Iteration 2 RMS(Cart)= 0.00014624 RMS(Int)= 0.00034062 Iteration 3 RMS(Cart)= 0.00001683 RMS(Int)= 0.00034195 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00034211 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00034213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69754 0.00393 0.00844 0.01032 0.01348 2.71102 R2 2.60470 -0.01565 -0.00439 -0.02480 -0.03053 2.57417 R3 2.06652 -0.00456 -0.00159 -0.00939 -0.01098 2.05554 R4 2.64725 -0.02559 0.00161 -0.04027 -0.04273 2.60451 R5 2.06999 -0.00515 -0.00112 -0.01036 -0.01149 2.05850 R6 2.77581 -0.01143 0.01937 -0.00847 0.01149 2.78730 R7 2.07094 -0.00136 -0.00100 -0.00299 -0.00399 2.06695 R8 4.15740 0.10662 0.00000 0.00000 0.00000 4.15740 R9 2.95242 -0.02159 0.04412 -0.01488 0.02295 2.97536 R10 2.08215 -0.00101 0.00837 0.00143 0.00980 2.09196 R11 2.54836 0.00076 0.07316 0.03528 0.08854 2.63689 R12 2.81659 0.00328 0.02506 0.01577 0.04603 2.86263 R13 2.08325 0.00470 0.00853 0.01181 0.02033 2.10359 R14 2.00405 0.02774 -0.00250 0.04752 0.04502 2.04907 R15 2.07203 -0.00319 -0.00082 -0.00643 -0.00725 2.06479 R16 4.16092 0.09884 0.00000 0.00000 0.00000 4.16092 R17 2.31517 0.10137 0.05719 0.18802 0.22648 2.54165 R18 2.09807 -0.00849 -0.00166 -0.01708 -0.01873 2.07934 R19 2.08840 -0.01074 -0.00302 -0.02249 -0.02550 2.06289 R20 2.88802 -0.04110 -0.00197 -0.08776 -0.08935 2.79867 R21 2.84483 -0.02037 -0.00785 -0.04647 -0.05613 2.78870 R22 2.52953 0.02695 -0.00148 0.03746 0.04703 2.57656 R23 2.04086 -0.00312 -0.00286 -0.00692 -0.00977 2.03109 R24 2.79308 -0.02856 -0.00538 -0.05667 -0.06342 2.72966 R25 2.04710 -0.00759 -0.00199 -0.01499 -0.01698 2.03012 R26 2.70381 0.00637 -0.01798 0.00802 -0.01265 2.69116 A1 2.08166 -0.00092 -0.00196 -0.00083 -0.00533 2.07633 A2 2.09903 -0.00197 0.00075 -0.00660 -0.00468 2.09435 A3 2.10250 0.00291 0.00121 0.00748 0.00992 2.11241 A4 2.10819 -0.00889 0.00175 -0.02240 -0.02726 2.08093 A5 2.08511 0.00266 -0.00119 0.00581 0.00677 2.09188 A6 2.08918 0.00584 -0.00069 0.01489 0.01683 2.10601 A7 2.19442 0.00601 0.01394 0.01554 0.03254 2.22696 A8 2.04502 0.00028 -0.00692 0.00139 -0.00693 2.03809 A9 2.04315 -0.00654 -0.00713 -0.01807 -0.02745 2.01570 A10 1.96518 0.00967 -0.01781 0.01767 0.00254 1.96771 A11 1.89723 0.00313 0.00372 0.01764 0.01752 1.91476 A12 1.85435 0.02188 -0.00222 0.08003 0.06589 1.92024 A13 1.90089 -0.00125 0.00404 0.00330 0.01637 1.91727 A14 1.97802 -0.04228 0.01474 -0.14766 -0.14308 1.83494 A15 1.86402 0.01056 -0.00186 0.03584 0.04293 1.90694 A16 2.05168 -0.01569 -0.00593 -0.04430 -0.06036 1.99132 A17 1.91717 0.00773 0.00647 0.02552 0.03624 1.95341 A18 1.94733 -0.00581 0.01055 -0.01843 -0.00639 1.94094 A19 1.91259 0.00672 0.00580 0.02643 0.03918 1.95177 A20 1.80395 0.01317 -0.00920 0.03076 0.02124 1.82520 A21 1.81407 -0.00500 -0.00881 -0.01781 -0.02808 1.78599 A22 2.15822 0.00752 0.00870 0.02337 0.03669 2.19491 A23 2.06183 0.00075 -0.00455 0.00007 -0.00840 2.05343 A24 2.05942 -0.00945 -0.00484 -0.02905 -0.03803 2.02139 A25 2.06126 0.02002 0.00078 0.04213 -0.07315 1.98811 A26 1.88458 0.01106 0.00036 0.03534 0.03593 1.92052 A27 1.95597 -0.01091 0.00332 -0.03083 -0.02637 1.92960 A28 1.86575 0.00092 -0.00920 -0.00041 -0.01637 1.84938 A29 1.95042 -0.00298 0.00267 -0.00469 -0.00375 1.94667 A30 2.03051 -0.00952 0.01390 -0.01813 0.00189 2.03240 A31 1.77523 0.01031 -0.01147 0.01450 0.00347 1.77870 A32 2.24855 0.03260 0.00334 0.08638 0.08446 2.33301 A33 1.96335 -0.02584 0.00118 -0.06230 -0.06009 1.90327 A34 2.05950 -0.00896 -0.00670 -0.03633 -0.04471 2.01479 A35 2.25996 0.00919 0.00512 0.02704 0.03544 2.29540 A36 1.87827 0.00717 -0.01054 0.02112 0.00230 1.88056 A37 2.14317 -0.01550 0.00509 -0.04442 -0.03598 2.10719 A38 2.02518 -0.02689 0.01564 -0.09507 -0.08139 1.94378 A39 1.80703 0.03505 -0.02918 0.11394 0.06794 1.87497 A40 1.92814 -0.01002 0.01327 -0.02336 -0.00832 1.91982 A41 1.85792 0.01702 0.00350 0.04063 0.04345 1.90137 D1 -0.03783 -0.00452 -0.00542 -0.02349 -0.03053 -0.06835 D2 -3.13907 0.00638 0.00046 0.02519 0.02865 -3.11042 D3 3.10717 -0.00895 -0.00491 -0.04037 -0.04873 3.05845 D4 0.00593 0.00194 0.00096 0.00831 0.01045 0.01638 D5 -0.06266 -0.01580 -0.00880 -0.07011 -0.08338 -0.14604 D6 -3.10968 -0.00039 0.00450 0.00274 0.00552 -3.10416 D7 3.07552 -0.01137 -0.00930 -0.05322 -0.06502 3.01050 D8 0.02850 0.00404 0.00399 0.01962 0.02389 0.05239 D9 0.07108 0.02102 0.01007 0.09228 0.10839 0.17947 D10 -3.10886 0.01275 0.00476 0.05526 0.06793 -3.04092 D11 -3.11096 0.01002 0.00418 0.04327 0.04848 -3.06248 D12 -0.00771 0.00176 -0.00114 0.00625 0.00802 0.00031 D13 -0.00407 -0.01518 -0.00055 -0.06039 -0.06559 -0.06967 D14 2.10372 -0.00840 -0.00447 -0.03280 -0.03066 2.07306 D15 -2.17908 0.01638 -0.00594 0.05758 0.06732 -2.11176 D16 -3.10736 -0.00705 0.00476 -0.02379 -0.02596 -3.13332 D17 -0.99957 -0.00028 0.00084 0.00380 0.00897 -0.99060 D18 1.00081 0.02450 -0.00064 0.09417 0.10696 1.10777 D19 -0.08789 -0.00380 -0.01209 -0.02704 -0.03718 -0.12507 D20 2.11425 -0.00036 -0.00295 -0.00352 -0.00101 2.11324 D21 -2.16680 -0.00518 -0.00408 -0.02060 -0.01749 -2.18429 D22 -2.19359 -0.01312 -0.00796 -0.06294 -0.07281 -2.26639 D23 0.00856 -0.00967 0.00119 -0.03941 -0.03664 -0.02808 D24 2.01069 -0.01449 0.00005 -0.05650 -0.05312 1.95757 D25 2.01755 0.00097 -0.01668 -0.01763 -0.05060 1.96695 D26 -2.06350 0.00442 -0.00753 0.00589 -0.01443 -2.07793 D27 -0.06136 -0.00040 -0.00866 -0.01119 -0.03091 -0.09228 D28 1.23359 -0.04217 -0.01009 -0.18247 -0.17743 1.05616 D29 -0.93347 -0.04288 0.00422 -0.16715 -0.13363 -1.06710 D30 -3.02667 -0.02318 -0.00777 -0.10721 -0.09727 -3.12394 D31 0.12679 0.01926 0.01779 0.09327 0.11427 0.24107 D32 -3.10924 0.00438 0.00452 0.02199 0.02821 -3.08103 D33 -2.07759 0.01528 0.00832 0.07012 0.07951 -1.99807 D34 0.96956 0.00041 -0.00496 -0.00116 -0.00655 0.96302 D35 2.28015 0.01218 0.02025 0.06568 0.08530 2.36545 D36 -0.95588 -0.00270 0.00698 -0.00560 -0.00076 -0.95664 D37 1.75699 -0.10156 0.00428 -0.46172 -0.43361 1.32337 D38 -0.35831 -0.09859 -0.00186 -0.45923 -0.42166 -0.77997 D39 0.04574 -0.00928 0.01731 -0.02521 0.00655 0.05229 D40 2.09500 0.01074 -0.00032 0.04159 0.03406 2.12906 D41 2.16380 -0.00491 0.02192 -0.00487 0.03140 2.19520 D42 -2.07013 0.01511 0.00429 0.06193 0.05891 -2.01122 D43 -1.94139 -0.01142 0.03293 -0.01997 0.03387 -1.90752 D44 0.10787 0.00860 0.01530 0.04682 0.06137 0.16925 D45 -2.04581 0.00214 0.00719 0.00355 0.01411 -2.03170 D46 2.13095 -0.00666 0.00435 -0.02999 -0.02108 2.10988 D47 0.00751 -0.00503 0.00113 -0.02449 -0.01992 -0.01241 D48 -0.03367 0.00031 -0.00480 0.00335 -0.00628 -0.03995 D49 -3.11140 -0.01442 0.00399 -0.06187 -0.06107 3.11071 D50 -3.00527 0.01786 0.01884 0.09698 0.11491 -2.89036 D51 0.20018 0.00313 0.02763 0.03176 0.06012 0.26030 D52 -0.13076 0.00215 -0.01829 -0.00150 -0.02357 -0.15433 D53 -3.12254 0.01290 0.00221 0.06743 0.05864 -3.06390 D54 1.98670 -0.02471 -0.01783 -0.11007 -0.14218 1.84452 D55 -0.19276 -0.00865 -0.02693 -0.05379 -0.08116 -0.27392 D56 -1.09627 -0.03926 -0.00978 -0.17292 -0.19290 -1.28917 D57 3.00746 -0.02320 -0.01888 -0.11664 -0.13189 2.87558 Item Value Threshold Converged? Maximum Force 0.104137 0.000450 NO RMS Force 0.021564 0.000300 NO Maximum Displacement 1.601800 0.001800 NO RMS Displacement 0.496188 0.001200 NO Predicted change in Energy=-1.741530D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337251 0.695153 -1.008737 2 6 0 1.758223 0.511098 -0.937559 3 6 0 2.578311 1.617520 -0.884080 4 6 0 2.180723 3.023342 -0.681248 5 6 0 0.618811 3.210661 -0.615061 6 6 0 -0.168593 1.958091 -0.940318 7 1 0 -0.317195 -0.165251 -1.129529 8 1 0 2.180208 -0.489761 -1.020096 9 1 0 3.655795 1.434816 -0.928821 10 1 0 2.645630 3.412883 0.244820 11 1 0 0.295128 3.664506 0.348475 12 1 0 -1.255200 2.070935 -0.960535 13 1 0 0.280343 3.941876 -1.340676 14 1 0 2.594953 3.798141 -1.765312 15 6 0 0.652235 3.844047 -3.060594 16 6 0 0.901551 1.494147 -2.807873 17 6 0 2.152678 1.997454 -3.008812 18 1 0 0.350267 4.430673 -2.180010 19 1 0 0.494593 0.499420 -2.797317 20 1 0 3.095355 1.513068 -3.184410 21 1 0 0.483602 4.422296 -3.971011 22 8 0 2.065401 3.417285 -2.941534 23 8 0 -0.064103 2.558049 -2.956621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434609 0.000000 3 C 2.426654 1.378250 0.000000 4 C 2.987659 2.560385 1.474976 0.000000 5 C 2.561648 2.947864 2.539706 1.574495 0.000000 6 C 1.362194 2.409650 2.768507 2.592520 1.514837 7 H 1.087743 2.191269 3.409174 4.075251 3.540843 8 H 2.191037 1.089313 2.148864 3.529407 4.036724 9 H 3.400916 2.110477 1.093780 2.181868 3.532045 10 H 3.779693 3.256665 2.121857 1.107015 2.210946 11 H 3.265097 3.706550 3.304886 2.242072 1.113170 12 H 2.104994 3.393278 3.860989 3.576401 2.220416 13 H 3.264144 3.757243 3.300268 2.211333 1.084322 14 H 3.911286 3.491410 2.352011 1.395383 2.360793 15 C 3.771586 4.103540 3.661202 2.944676 2.526446 16 C 2.047856 2.279989 2.554941 2.915005 2.799069 17 C 2.998677 2.579717 2.200000 2.543775 3.091062 18 H 3.914865 4.346159 3.815422 2.752714 2.002402 19 H 1.806125 2.248466 3.041793 3.700131 3.482600 20 H 3.606893 2.800037 2.360035 3.063218 3.951790 21 H 4.763200 5.111160 4.667303 3.957251 3.570538 22 O 3.759283 3.543473 2.781249 2.297256 2.747325 23 O 2.725017 3.404041 3.487459 3.230025 2.524911 6 7 8 9 10 6 C 0.000000 7 H 2.136929 0.000000 8 H 3.393407 2.520774 0.000000 9 H 3.860038 4.287791 2.426868 0.000000 10 H 3.382429 4.844606 4.128833 2.512094 0.000000 11 H 2.188122 4.150479 4.762820 4.230495 2.366204 12 H 1.092638 2.430831 4.285177 4.952123 4.297695 13 H 2.072977 4.155735 4.832357 4.224767 2.896242 14 H 3.421050 4.959163 4.371895 2.722206 2.047345 15 C 2.954007 4.554479 5.027945 4.401162 3.883978 16 C 2.201865 2.656272 2.960913 3.334699 4.005283 17 C 3.109424 3.782760 3.184649 2.627220 3.582257 18 H 2.814199 4.761464 5.376315 4.633266 3.490615 19 H 2.452750 1.970357 2.641646 3.789386 4.729675 20 H 3.985894 4.322590 3.087568 2.325489 3.946032 21 H 3.960147 5.455354 5.976176 5.314392 4.844225 22 O 3.335393 4.668479 4.355470 3.241998 3.238756 23 O 2.106263 3.289177 4.251613 4.383066 4.280493 11 12 13 14 15 11 H 0.000000 12 H 2.580018 0.000000 13 H 1.711836 2.450065 0.000000 14 H 3.126523 4.295880 2.357625 0.000000 15 C 3.432421 3.345516 1.762383 2.335384 0.000000 16 C 3.878240 2.897743 2.920607 3.043507 2.376564 17 C 4.183412 3.976741 3.173184 2.232571 2.379898 18 H 2.642592 3.103709 0.973804 2.368689 1.100338 19 H 4.466942 2.984159 3.744091 4.044516 3.358674 20 H 4.995121 4.917739 4.150032 2.736019 3.378998 21 H 4.389502 4.197058 2.681563 3.116486 1.091636 22 O 3.744215 4.094314 2.454461 1.344982 1.480993 23 O 3.503848 2.374942 2.155203 3.166643 1.475717 16 17 18 19 20 16 C 0.000000 17 C 1.363457 0.000000 18 H 3.053083 3.139451 0.000000 19 H 1.074806 2.244567 3.982041 0.000000 20 H 2.225964 1.074292 4.129982 2.818029 0.000000 21 H 3.178306 3.097015 1.795977 4.094708 3.987932 22 O 2.251860 1.424101 2.132735 3.316952 2.178494 23 O 1.444473 2.287162 2.069190 2.139036 3.335573 21 22 23 21 H 0.000000 22 O 2.138214 0.000000 23 O 2.191890 2.296367 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 -1.629307 1.076693 -0.220305 2 6 0 -1.980399 -0.291516 -0.470990 3 6 0 -1.257119 -1.294339 0.137931 4 6 0 -0.255880 -1.156614 1.212225 5 6 0 0.027869 0.345087 1.590927 6 6 0 -0.641193 1.350511 0.676481 7 1 0 -2.140126 1.875629 -0.753173 8 1 0 -2.748144 -0.528335 -1.206576 9 1 0 -1.494618 -2.320935 -0.155412 10 1 0 -0.590927 -1.713451 2.108416 11 1 0 -0.189766 0.551618 2.662901 12 1 0 -0.415665 2.400518 0.877675 13 1 0 1.085415 0.574148 1.521065 14 1 0 0.972891 -1.663771 0.787953 15 6 0 2.046191 0.283086 0.072554 16 6 0 0.049390 0.441618 -1.206394 17 6 0 0.417973 -0.870957 -1.223983 18 1 0 1.980326 0.447734 1.158508 19 1 0 -0.675958 1.016210 -1.753131 20 1 0 0.045928 -1.707591 -1.785881 21 1 0 3.082232 0.378080 -0.257997 22 8 0 1.479085 -1.036464 -0.288723 23 8 0 1.073822 1.210056 -0.538155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8300079 1.3880224 1.2816156 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 397.7995981812 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995326 0.075413 -0.043971 -0.041309 Ang= 11.08 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) = 0.190021977668 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0050 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 -0.014643828 -0.001857624 0.050910995 2 6 0.040189246 0.000762850 0.035180035 3 6 0.007279794 -0.026270318 0.025506285 4 6 -0.014105687 0.024502645 0.009006607 5 6 0.021731520 -0.037574982 0.053816293 6 6 -0.013739977 0.000614453 0.058871509 7 1 0.000576342 -0.001937738 0.002357087 8 1 -0.002593545 0.002480129 0.003167349 9 1 0.001489803 0.002737032 0.003249627 10 1 -0.000761618 0.002247988 -0.008160165 11 1 0.004319400 -0.008837614 0.000328912 12 1 -0.000117014 0.005113828 -0.002672197 13 1 -0.015736725 -0.002306841 0.071452434 14 1 0.000534386 -0.022715588 0.076369989 15 6 0.017456304 -0.033117697 -0.059039576 16 6 0.003034117 0.032363289 -0.091473672 17 6 -0.024828861 -0.008133867 -0.028372175 18 1 0.002900066 0.050186497 -0.049982950 19 1 -0.005002894 -0.003975939 -0.037596832 20 1 -0.000283118 0.012803321 -0.001785734 21 1 -0.000182245 -0.013745737 -0.007255783 22 8 -0.004408887 0.015699076 -0.065345804 23 8 -0.003106578 0.010962836 -0.038532233 ------------------------------------------------------------------- Cartesian Forces: Max 0.091473672 RMS 0.028785298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.394731644 RMS 0.075094134 Search for a local minimum. Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 3.90D-02 DEPred=-1.74D-01 R=-2.24D-01 Trust test=-2.24D-01 RLast= 8.97D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49604. Iteration 1 RMS(Cart)= 0.18967707 RMS(Int)= 0.01571157 Iteration 2 RMS(Cart)= 0.06866441 RMS(Int)= 0.00343796 Iteration 3 RMS(Cart)= 0.00265488 RMS(Int)= 0.00302169 Iteration 4 RMS(Cart)= 0.00002163 RMS(Int)= 0.00302169 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00302169 Iteration 1 RMS(Cart)= 0.00087315 RMS(Int)= 0.00012416 Iteration 2 RMS(Cart)= 0.00008932 RMS(Int)= 0.00013019 Iteration 3 RMS(Cart)= 0.00001259 RMS(Int)= 0.00013189 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00013215 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71102 -0.03032 -0.00669 0.00000 -0.00600 2.70502 R2 2.57417 -0.01628 0.01514 0.00000 0.01507 2.58924 R3 2.05554 0.00092 0.00545 0.00000 0.00545 2.06098 R4 2.60451 -0.04225 0.02120 0.00000 0.02202 2.62654 R5 2.05850 -0.00352 0.00570 0.00000 0.00570 2.06420 R6 2.78730 0.01700 -0.00570 0.00000 -0.00583 2.78147 R7 2.06695 0.00088 0.00198 0.00000 0.00198 2.06892 R8 4.15740 0.14202 0.00000 0.00000 0.00000 4.15740 R9 2.97536 -0.03631 -0.01138 0.00000 -0.00988 2.96549 R10 2.09196 -0.00636 -0.00486 0.00000 -0.00486 2.08709 R11 2.63689 0.03353 -0.04392 0.00000 -0.03980 2.59710 R12 2.86263 0.02486 -0.02283 0.00000 -0.02329 2.83934 R13 2.10359 -0.00457 -0.01009 0.00000 -0.01009 2.09350 R14 2.04907 -0.04446 -0.02233 0.00000 -0.02233 2.02674 R15 2.06479 0.00069 0.00359 0.00000 0.00360 2.06838 R16 4.16092 0.15756 0.00000 0.00000 0.00000 4.16092 R17 2.54165 0.09966 -0.11234 0.00000 -0.10911 2.43253 R18 2.07934 -0.01404 0.00929 0.00000 0.00929 2.08863 R19 2.06289 -0.00120 0.01265 0.00000 0.01265 2.07554 R20 2.79867 0.00832 0.04432 0.00000 0.04454 2.84321 R21 2.78870 -0.04672 0.02784 0.00000 0.02738 2.81608 R22 2.57656 0.06163 -0.02333 0.00000 -0.02495 2.55161 R23 2.03109 0.00520 0.00485 0.00000 0.00485 2.03594 R24 2.72966 -0.02713 0.03146 0.00000 0.03101 2.76067 R25 2.03012 -0.00573 0.00842 0.00000 0.00843 2.03854 R26 2.69116 -0.00624 0.00628 0.00000 0.00647 2.69763 A1 2.07633 -0.01915 0.00264 0.00000 0.00288 2.07921 A2 2.09435 0.00787 0.00232 0.00000 0.00222 2.09657 A3 2.11241 0.01129 -0.00492 0.00000 -0.00502 2.10739 A4 2.08093 -0.02067 0.01352 0.00000 0.01499 2.09592 A5 2.09188 0.01081 -0.00336 0.00000 -0.00380 2.08809 A6 2.10601 0.01134 -0.00835 0.00000 -0.00888 2.09713 A7 2.22696 0.04993 -0.01614 0.00000 -0.01605 2.21090 A8 2.03809 -0.02494 0.00344 0.00000 0.00334 2.04143 A9 2.01570 -0.02682 0.01361 0.00000 0.01374 2.02944 A10 1.96771 -0.02110 -0.00126 0.00000 -0.00238 1.96534 A11 1.91476 0.01282 -0.00869 0.00000 -0.00693 1.90783 A12 1.92024 -0.15265 -0.03268 0.00000 -0.03235 1.88788 A13 1.91727 -0.01958 -0.00812 0.00000 -0.01071 1.90656 A14 1.83494 0.22344 0.07097 0.00000 0.07669 1.91163 A15 1.90694 -0.03878 -0.02129 0.00000 -0.02415 1.88279 A16 1.99132 -0.02984 0.02994 0.00000 0.03215 2.02347 A17 1.95341 0.00501 -0.01798 0.00000 -0.01919 1.93422 A18 1.94094 0.02814 0.00317 0.00000 0.00309 1.94403 A19 1.95177 0.02273 -0.01944 0.00000 -0.02092 1.93086 A20 1.82520 -0.00501 -0.01054 0.00000 -0.01044 1.81475 A21 1.78599 -0.01941 0.01393 0.00000 0.01424 1.80022 A22 2.19491 0.04058 -0.01820 0.00000 -0.01884 2.17607 A23 2.05343 -0.01713 0.00417 0.00000 0.00489 2.05833 A24 2.02139 -0.02468 0.01886 0.00000 0.01959 2.04099 A25 1.98811 0.25023 0.03629 0.00000 0.06327 2.05138 A26 1.92052 -0.01895 -0.01782 0.00000 -0.01784 1.90268 A27 1.92960 0.01648 0.01308 0.00000 0.01270 1.94230 A28 1.84938 0.00419 0.00812 0.00000 0.00968 1.85906 A29 1.94667 -0.02758 0.00186 0.00000 0.00210 1.94877 A30 2.03240 -0.00949 -0.00094 0.00000 -0.00264 2.02975 A31 1.77870 0.04191 -0.00172 0.00000 -0.00131 1.77739 A32 2.33301 -0.01788 -0.04190 0.00000 -0.04125 2.29176 A33 1.90327 0.02194 0.02981 0.00000 0.03046 1.93373 A34 2.01479 -0.01790 0.02218 0.00000 0.02215 2.03694 A35 2.29540 0.02633 -0.01758 0.00000 -0.01776 2.27764 A36 1.88056 -0.02839 -0.00114 0.00000 -0.00031 1.88026 A37 2.10719 0.00235 0.01785 0.00000 0.01757 2.12476 A38 1.94378 0.19921 0.04037 0.00000 0.04151 1.98529 A39 1.87497 -0.12196 -0.03370 0.00000 -0.03021 1.84475 A40 1.91982 -0.01810 0.00413 0.00000 0.00382 1.92363 A41 1.90137 -0.02330 -0.02156 0.00000 -0.02205 1.87932 D1 -0.06835 0.00703 0.01514 0.00000 0.01585 -0.05251 D2 -3.11042 -0.01055 -0.01421 0.00000 -0.01503 -3.12545 D3 3.05845 0.00791 0.02417 0.00000 0.02526 3.08371 D4 0.01638 -0.00967 -0.00518 0.00000 -0.00561 0.01077 D5 -0.14604 -0.00781 0.04136 0.00000 0.04264 -0.10340 D6 -3.10416 0.00353 -0.00274 0.00000 -0.00249 -3.10665 D7 3.01050 -0.00866 0.03225 0.00000 0.03310 3.04360 D8 0.05239 0.00268 -0.01185 0.00000 -0.01203 0.04035 D9 0.17947 -0.00994 -0.05377 0.00000 -0.05557 0.12389 D10 -3.04092 -0.04115 -0.03370 0.00000 -0.03636 -3.07728 D11 -3.06248 0.00773 -0.02405 0.00000 -0.02423 -3.08671 D12 0.00031 -0.02348 -0.00398 0.00000 -0.00501 -0.00470 D13 -0.06967 0.01423 0.03254 0.00000 0.03366 -0.03601 D14 2.07306 -0.01633 0.01521 0.00000 0.01337 2.08643 D15 -2.11176 -0.15184 -0.03340 0.00000 -0.03923 -2.15099 D16 -3.13332 0.04508 0.01288 0.00000 0.01495 -3.11838 D17 -0.99060 0.01452 -0.00445 0.00000 -0.00535 -0.99594 D18 1.10777 -0.12099 -0.05305 0.00000 -0.05795 1.04982 D19 -0.12507 -0.00992 0.01844 0.00000 0.01860 -0.10647 D20 2.11324 0.00044 0.00050 0.00000 -0.00024 2.11301 D21 -2.18429 -0.00332 0.00868 0.00000 0.00761 -2.17668 D22 -2.26639 0.00256 0.03611 0.00000 0.03676 -2.22963 D23 -0.02808 0.01292 0.01817 0.00000 0.01793 -0.01015 D24 1.95757 0.00916 0.02635 0.00000 0.02578 1.98335 D25 1.96695 -0.06465 0.02510 0.00000 0.02796 1.99491 D26 -2.07793 -0.05430 0.00716 0.00000 0.00913 -2.06880 D27 -0.09228 -0.05806 0.01533 0.00000 0.01698 -0.07530 D28 1.05616 0.08722 0.08801 0.00000 0.08451 1.14067 D29 -1.06710 0.06231 0.06628 0.00000 0.05982 -1.00727 D30 -3.12394 -0.01603 0.04825 0.00000 0.04325 -3.08069 D31 0.24107 0.01162 -0.05668 0.00000 -0.05804 0.18302 D32 -3.08103 0.00100 -0.01400 0.00000 -0.01464 -3.09567 D33 -1.99807 0.01026 -0.03944 0.00000 -0.04005 -2.03813 D34 0.96302 -0.00036 0.00325 0.00000 0.00335 0.96637 D35 2.36545 0.02573 -0.04231 0.00000 -0.04250 2.32295 D36 -0.95664 0.01511 0.00038 0.00000 0.00090 -0.95574 D37 1.32337 0.39473 0.21509 0.00000 0.21280 1.53617 D38 -0.77997 0.37638 0.20916 0.00000 0.20341 -0.57656 D39 0.05229 0.07036 -0.00325 0.00000 -0.00655 0.04574 D40 2.12906 0.03268 -0.01689 0.00000 -0.01528 2.11377 D41 2.19520 0.03845 -0.01558 0.00000 -0.01897 2.17623 D42 -2.01122 0.00077 -0.02922 0.00000 -0.02770 -2.03892 D43 -1.90752 0.03871 -0.01680 0.00000 -0.02185 -1.92937 D44 0.16925 0.00102 -0.03044 0.00000 -0.03058 0.13866 D45 -2.03170 -0.02070 -0.00700 0.00000 -0.00793 -2.03963 D46 2.10988 0.00689 0.01045 0.00000 0.00946 2.11933 D47 -0.01241 0.01661 0.00988 0.00000 0.00924 -0.00318 D48 -0.03995 0.00257 0.00312 0.00000 0.00470 -0.03525 D49 3.11071 -0.03585 0.03030 0.00000 0.03078 3.14149 D50 -2.89036 0.06513 -0.05700 0.00000 -0.05674 -2.94710 D51 0.26030 0.02671 -0.02982 0.00000 -0.03067 0.22964 D52 -0.15433 -0.02780 0.01169 0.00000 0.01278 -0.14155 D53 -3.06390 0.02354 -0.02909 0.00000 -0.02656 -3.09046 D54 1.84452 0.14880 0.07053 0.00000 0.07499 1.91951 D55 -0.27392 -0.00755 0.04026 0.00000 0.04113 -0.23279 D56 -1.28917 0.11516 0.09569 0.00000 0.09851 -1.19066 D57 2.87558 -0.04119 0.06542 0.00000 0.06466 2.94023 Item Value Threshold Converged? Maximum Force 0.397854 0.000450 NO RMS Force 0.073163 0.000300 NO Maximum Displacement 0.812866 0.001800 NO RMS Displacement 0.252399 0.001200 NO Predicted change in Energy=-1.044699D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483248 0.521277 -0.884168 2 6 0 1.913264 0.459041 -0.870680 3 6 0 2.661534 1.630175 -0.851514 4 6 0 2.146253 3.000231 -0.696922 5 6 0 0.580906 3.048260 -0.596991 6 6 0 -0.131849 1.743673 -0.815120 7 1 0 -0.103893 -0.395175 -0.953758 8 1 0 2.412470 -0.510021 -0.940632 9 1 0 3.749987 1.524788 -0.904548 10 1 0 2.582910 3.454486 0.210147 11 1 0 0.261245 3.513024 0.356479 12 1 0 -1.225927 1.766619 -0.793130 13 1 0 0.161506 3.699750 -1.338563 14 1 0 2.560334 3.738499 -1.779633 15 6 0 0.796258 4.076479 -3.281118 16 6 0 0.607736 1.733886 -2.889036 17 6 0 1.933069 1.992016 -2.895630 18 1 0 0.482146 4.778490 -2.487327 19 1 0 0.064443 0.803892 -2.863072 20 1 0 2.777478 1.322429 -2.847369 21 1 0 0.858557 4.618681 -4.234253 22 8 0 2.099766 3.409210 -2.935677 23 8 0 -0.155475 2.930737 -3.234345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431433 0.000000 3 C 2.444514 1.389903 0.000000 4 C 2.990962 2.557758 1.471893 0.000000 5 C 2.545122 2.924746 2.530763 1.569269 0.000000 6 C 1.370169 2.415751 2.795925 2.604353 1.502513 7 H 1.090625 2.192147 3.429298 4.081410 3.528949 8 H 2.188301 1.092328 2.156482 3.528759 4.016725 9 H 3.417460 2.123797 1.094828 2.189065 3.529679 10 H 3.769591 3.254121 2.112206 1.104442 2.196477 11 H 3.246389 3.682649 3.281121 2.219429 1.107833 12 H 2.116706 3.401514 3.890293 3.592026 2.223898 13 H 3.226869 3.713457 3.281844 2.200056 1.072504 14 H 3.932768 3.464065 2.305792 1.374324 2.406909 15 C 4.299164 4.488182 3.920031 3.107871 2.882387 16 C 2.346362 2.720918 2.894882 2.962436 2.642305 17 C 2.882886 2.539847 2.200000 2.428221 2.868403 18 H 4.549064 4.829005 4.163833 3.022748 2.564532 19 H 2.042384 2.739834 3.387329 3.721564 3.230951 20 H 3.124019 2.323705 2.022768 2.799623 3.587147 21 H 5.305907 5.452398 4.860537 4.097591 3.971523 22 O 3.893838 3.605898 2.797193 2.276279 2.811881 23 O 3.425901 3.996983 3.912146 3.426557 2.740749 6 7 8 9 10 6 C 0.000000 7 H 2.143519 0.000000 8 H 3.401242 2.519016 0.000000 9 H 3.889030 4.305934 2.435304 0.000000 10 H 3.368674 4.836680 4.131666 2.515620 0.000000 11 H 2.158187 4.138124 4.742906 4.208870 2.327008 12 H 1.094540 2.440925 4.294506 4.983033 4.285172 13 H 2.046042 4.121520 4.790340 4.218533 2.884762 14 H 3.486756 4.986727 4.333095 2.661121 2.010074 15 C 3.519164 5.120798 5.396852 4.569872 3.970886 16 C 2.201865 2.963886 3.476847 3.722319 4.057920 17 C 2.941782 3.690360 3.211235 2.735672 3.493846 18 H 3.519003 5.427899 5.838388 4.875505 3.666410 19 H 2.261820 2.260881 3.306868 4.235416 4.776295 20 H 3.573747 3.852042 2.669598 2.182035 3.732550 21 H 4.575702 6.068502 6.290165 5.386973 4.907284 22 O 3.500126 4.822600 4.408896 3.224866 3.183031 23 O 2.694871 4.033042 4.867677 4.759966 4.431432 11 12 13 14 15 11 H 0.000000 12 H 2.565778 0.000000 13 H 1.708210 2.441202 0.000000 14 H 3.146367 4.381470 2.439348 0.000000 15 C 3.719655 3.951554 2.078066 2.341079 0.000000 16 C 3.717359 2.784998 2.543170 3.010298 2.382649 17 C 3.960388 3.801390 2.911915 2.165437 2.405396 18 H 3.120486 3.854762 1.608151 2.429255 1.105256 19 H 4.212320 2.622319 3.274071 4.001904 3.379370 20 H 4.625449 4.521555 3.843366 2.650398 3.420258 21 H 4.759630 4.931598 3.116944 3.113828 1.098330 22 O 3.772165 4.283556 2.528248 1.287242 1.504563 23 O 3.661520 2.908706 2.070229 3.185009 1.490204 16 17 18 19 20 16 C 0.000000 17 C 1.350252 0.000000 18 H 3.073558 3.168016 0.000000 19 H 1.077371 2.214602 4.014111 0.000000 20 H 2.208804 1.078751 4.164438 2.762189 0.000000 21 H 3.192893 3.137811 1.794150 4.130783 4.058446 22 O 2.243890 1.427527 2.166250 3.306886 2.195848 23 O 1.460884 2.314723 2.092555 2.170179 3.367287 21 22 23 21 H 0.000000 22 O 2.165576 0.000000 23 O 2.208445 2.324704 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 -1.816419 1.088045 -0.218412 2 6 0 -2.096882 -0.254148 -0.629339 3 6 0 -1.378858 -1.313389 -0.086863 4 6 0 -0.407383 -1.243273 1.016672 5 6 0 -0.191815 0.220940 1.538414 6 6 0 -0.878904 1.304843 0.756999 7 1 0 -2.341461 1.923660 -0.682677 8 1 0 -2.831741 -0.435575 -1.416897 9 1 0 -1.591983 -2.311810 -0.482313 10 1 0 -0.754926 -1.879114 1.850165 11 1 0 -0.443148 0.296484 2.614713 12 1 0 -0.703869 2.335940 1.079831 13 1 0 0.843950 0.497774 1.509794 14 1 0 0.788026 -1.751815 0.568177 15 6 0 2.318472 -0.031657 0.144567 16 6 0 0.386766 0.802533 -0.973312 17 6 0 0.368647 -0.532927 -1.171808 18 1 0 2.345312 -0.016279 1.249390 19 1 0 -0.219069 1.591356 -1.387379 20 1 0 -0.282884 -1.142277 -1.778357 21 1 0 3.340533 -0.160221 -0.236475 22 8 0 1.396820 -1.106433 -0.364477 23 8 0 1.606869 1.207191 -0.279207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9231409 1.2292445 1.1028412 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 390.5205490435 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.009540 -0.007886 -0.012480 Ang= 2.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996649 -0.067240 0.035941 0.029614 Ang= -9.38 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) = 0.102697525106 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0027 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 -0.004434929 0.002374181 0.033561864 2 6 0.019815088 0.010950060 0.014263389 3 6 -0.004160028 -0.027769087 0.020303021 4 6 -0.010114853 0.011011553 0.024314352 5 6 0.016975148 -0.007755712 0.021854102 6 6 0.000592027 -0.017427990 0.027388908 7 1 0.002977235 0.000466212 0.000571722 8 1 -0.003288277 0.003534199 0.001882664 9 1 0.000220161 0.002838405 0.002387964 10 1 0.000257167 0.003856178 -0.006591902 11 1 0.003376915 -0.004589952 0.003035976 12 1 0.002132171 0.005499933 -0.002173714 13 1 -0.006837463 0.020358475 -0.002702402 14 1 0.001492739 -0.009811882 0.077028692 15 6 0.001559653 -0.030330365 -0.000663395 16 6 -0.021088850 0.024989198 -0.052345583 17 6 -0.012901985 0.000453228 -0.036549941 18 1 0.005848991 -0.003930875 0.002324932 19 1 -0.008265763 0.007313600 -0.023274796 20 1 0.005634234 0.013042538 -0.017891332 21 1 -0.000360332 -0.016357525 -0.002258558 22 8 -0.011245240 0.016413513 -0.075651782 23 8 0.021816192 -0.005127887 -0.008814181 ------------------------------------------------------------------- Cartesian Forces: Max 0.077028692 RMS 0.019744854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081722108 RMS 0.017338100 Search for a local minimum. Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.01232 0.01421 0.01691 0.02110 Eigenvalues --- 0.02155 0.02155 0.02159 0.02163 0.02174 Eigenvalues --- 0.02342 0.02859 0.03409 0.04792 0.05620 Eigenvalues --- 0.05956 0.06588 0.06950 0.07451 0.08307 Eigenvalues --- 0.09795 0.10113 0.10692 0.11241 0.12219 Eigenvalues --- 0.13395 0.15840 0.15907 0.15962 0.15981 Eigenvalues --- 0.15999 0.17638 0.20039 0.21532 0.21887 Eigenvalues --- 0.22083 0.24193 0.28048 0.29790 0.31852 Eigenvalues --- 0.31907 0.32188 0.33596 0.33717 0.33722 Eigenvalues --- 0.33726 0.34400 0.34714 0.35049 0.37152 Eigenvalues --- 0.37229 0.37602 0.40127 0.41982 0.42827 Eigenvalues --- 0.45779 0.46315 0.46427 0.50410 0.55190 Eigenvalues --- 0.744861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.57668016D-02 EMin= 3.24225637D-03 Quartic linear search produced a step of -0.02342. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.07529255 RMS(Int)= 0.00240799 Iteration 2 RMS(Cart)= 0.00384715 RMS(Int)= 0.00054288 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00054287 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054287 Iteration 1 RMS(Cart)= 0.00010196 RMS(Int)= 0.00001730 Iteration 2 RMS(Cart)= 0.00001393 RMS(Int)= 0.00001831 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00001861 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70502 -0.01266 -0.00018 -0.00386 -0.00423 2.70079 R2 2.58924 -0.00869 0.00036 -0.02006 -0.01983 2.56941 R3 2.06098 -0.00203 0.00013 -0.00683 -0.00670 2.05428 R4 2.62654 -0.02967 0.00049 -0.04347 -0.04303 2.58350 R5 2.06420 -0.00476 0.00014 -0.00978 -0.00964 2.05456 R6 2.78147 -0.00194 -0.00013 -0.00235 -0.00235 2.77913 R7 2.06892 -0.00017 0.00005 -0.00184 -0.00179 2.06714 R8 4.15740 0.08172 0.00000 0.00000 0.00000 4.15740 R9 2.96549 -0.02885 -0.00031 -0.02006 -0.02036 2.94513 R10 2.08709 -0.00373 -0.00012 -0.00062 -0.00073 2.08636 R11 2.59710 -0.02383 -0.00114 0.00169 0.00037 2.59746 R12 2.83934 0.00584 -0.00053 0.02062 0.02019 2.85953 R13 2.09350 -0.00029 -0.00024 0.00753 0.00729 2.10079 R14 2.02674 0.01691 -0.00053 0.03787 0.03734 2.06408 R15 2.06838 -0.00206 0.00009 -0.00525 -0.00517 2.06321 R16 4.16092 0.07929 0.00000 0.00000 0.00000 4.16092 R17 2.43253 0.06628 -0.00275 0.14491 0.14209 2.57463 R18 2.08863 -0.00249 0.00022 -0.01096 -0.01073 2.07790 R19 2.07554 -0.00614 0.00030 -0.01753 -0.01723 2.05832 R20 2.84321 -0.02065 0.00105 -0.06510 -0.06412 2.77909 R21 2.81608 -0.02768 0.00067 -0.05613 -0.05534 2.76074 R22 2.55161 0.04122 -0.00052 0.05064 0.05019 2.60180 R23 2.03594 -0.00271 0.00012 -0.00655 -0.00644 2.02950 R24 2.76067 -0.03501 0.00076 -0.06311 -0.06221 2.69846 R25 2.03854 -0.00449 0.00020 -0.01188 -0.01168 2.02687 R26 2.69763 0.00504 0.00014 0.00542 0.00544 2.70307 A1 2.07921 -0.00478 0.00006 -0.00672 -0.00739 2.07182 A2 2.09657 0.00004 0.00006 -0.00343 -0.00322 2.09336 A3 2.10739 0.00470 -0.00011 0.01001 0.01006 2.11745 A4 2.09592 -0.00946 0.00029 -0.02411 -0.02435 2.07157 A5 2.08809 0.00318 -0.00007 0.00709 0.00726 2.09535 A6 2.09713 0.00621 -0.00019 0.01606 0.01607 2.11319 A7 2.21090 0.01421 -0.00039 0.02715 0.02626 2.23716 A8 2.04143 -0.00441 0.00008 -0.00571 -0.00589 2.03554 A9 2.02944 -0.01039 0.00032 -0.02386 -0.02373 2.00570 A10 1.96534 0.00249 0.00000 0.00803 0.00779 1.97313 A11 1.90783 0.00259 -0.00025 0.01522 0.01450 1.92233 A12 1.88788 -0.02273 -0.00079 -0.03099 -0.03134 1.85654 A13 1.90656 0.00244 -0.00013 0.00856 0.00877 1.91533 A14 1.91163 0.01712 0.00156 -0.00769 -0.00711 1.90452 A15 1.88279 -0.00229 -0.00044 0.00662 0.00659 1.88938 A16 2.02347 -0.01696 0.00066 -0.04442 -0.04401 1.97946 A17 1.93422 0.00578 -0.00040 0.01801 0.01786 1.95208 A18 1.94403 0.00053 0.00008 -0.00482 -0.00440 1.93963 A19 1.93086 0.00691 -0.00043 0.01789 0.01783 1.94869 A20 1.81475 0.00890 -0.00025 0.02997 0.02935 1.84411 A21 1.80022 -0.00356 0.00032 -0.01289 -0.01282 1.78741 A22 2.17607 0.01267 -0.00042 0.02987 0.02884 2.20491 A23 2.05833 -0.00132 0.00008 -0.00266 -0.00270 2.05563 A24 2.04099 -0.01233 0.00043 -0.03260 -0.03225 2.00873 A25 2.05138 0.02639 0.00023 -0.00151 -0.00298 2.04840 A26 1.90268 0.01022 -0.00042 0.03039 0.02993 1.93261 A27 1.94230 -0.00791 0.00032 -0.01989 -0.01999 1.92231 A28 1.85906 -0.00451 0.00016 0.00388 0.00376 1.86282 A29 1.94877 -0.01123 0.00004 -0.01942 -0.01907 1.92970 A30 2.02975 -0.01354 0.00002 -0.03155 -0.03104 1.99871 A31 1.77739 0.02707 -0.00005 0.03534 0.03563 1.81302 A32 2.29176 0.01157 -0.00101 0.05123 0.04903 2.34079 A33 1.93373 -0.00042 0.00069 -0.02283 -0.02255 1.91118 A34 2.03694 -0.01469 0.00053 -0.04199 -0.04184 1.99510 A35 2.27764 0.01834 -0.00041 0.03921 0.03767 2.31531 A36 1.88026 -0.00711 -0.00005 0.00001 -0.00066 1.87960 A37 2.12476 -0.01068 0.00043 -0.03680 -0.03734 2.08742 A38 1.98529 0.02117 0.00093 0.02253 0.02279 2.00808 A39 1.84475 -0.00521 -0.00088 0.00633 0.00580 1.85055 A40 1.92363 -0.01689 0.00011 -0.02441 -0.02420 1.89943 A41 1.87932 -0.00252 -0.00050 0.01353 0.01356 1.89289 D1 -0.05251 0.00456 0.00034 0.01100 0.01107 -0.04144 D2 -3.12545 0.00544 -0.00032 0.02631 0.02565 -3.09980 D3 3.08371 -0.00286 0.00055 -0.01953 -0.01905 3.06466 D4 0.01077 -0.00198 -0.00011 -0.00423 -0.00447 0.00629 D5 -0.10340 -0.01520 0.00095 -0.06940 -0.06878 -0.17218 D6 -3.10665 -0.00545 -0.00007 -0.01913 -0.01913 -3.12578 D7 3.04360 -0.00771 0.00075 -0.03863 -0.03818 3.00542 D8 0.04035 0.00203 -0.00028 0.01165 0.01147 0.05182 D9 0.12389 0.01034 -0.00124 0.05901 0.05765 0.18154 D10 -3.07728 -0.00232 -0.00074 0.00718 0.00613 -3.07115 D11 -3.08671 0.00934 -0.00057 0.04326 0.04254 -3.04416 D12 -0.00470 -0.00332 -0.00007 -0.00857 -0.00897 -0.01367 D13 -0.03601 -0.01276 0.00075 -0.06375 -0.06343 -0.09944 D14 2.08643 -0.00618 0.00041 -0.03677 -0.03624 2.05019 D15 -2.15099 -0.02027 -0.00066 -0.03795 -0.03830 -2.18929 D16 -3.11838 -0.00035 0.00026 -0.01275 -0.01315 -3.13153 D17 -0.99594 0.00624 -0.00008 0.01422 0.01404 -0.98190 D18 1.04982 -0.00786 -0.00115 0.01304 0.01198 1.06180 D19 -0.10647 0.00335 0.00044 0.00952 0.00974 -0.09673 D20 2.11301 0.00384 0.00003 0.01312 0.01306 2.12607 D21 -2.17668 0.00326 0.00023 0.00526 0.00537 -2.17130 D22 -2.22963 -0.00333 0.00084 -0.02122 -0.02061 -2.25023 D23 -0.01015 -0.00283 0.00044 -0.01762 -0.01728 -0.02743 D24 1.98335 -0.00342 0.00064 -0.02548 -0.02497 1.95838 D25 1.99491 -0.01197 0.00053 -0.02977 -0.02956 1.96535 D26 -2.06880 -0.01147 0.00012 -0.02617 -0.02624 -2.09504 D27 -0.07530 -0.01206 0.00033 -0.03402 -0.03393 -0.10923 D28 1.14067 0.00854 0.00218 -0.04712 -0.04423 1.09644 D29 -1.00727 0.00929 0.00173 -0.03247 -0.03017 -1.03744 D30 -3.08069 -0.00194 0.00127 -0.04227 -0.04052 -3.12121 D31 0.18302 0.01069 -0.00132 0.05626 0.05499 0.23801 D32 -3.09567 0.00180 -0.00032 0.00853 0.00848 -3.08719 D33 -2.03813 0.01072 -0.00092 0.05252 0.05157 -1.98656 D34 0.96637 0.00184 0.00007 0.00479 0.00506 0.97142 D35 2.32295 0.00762 -0.00100 0.04527 0.04378 2.36673 D36 -0.95574 -0.00126 0.00000 -0.00245 -0.00273 -0.95847 D37 1.53617 0.03440 0.00517 0.04806 0.05353 1.58971 D38 -0.57656 0.04640 0.00511 0.06073 0.06612 -0.51045 D39 0.04574 0.00761 0.00000 0.00048 0.00068 0.04642 D40 2.11377 0.00306 -0.00044 0.00628 0.00574 2.11951 D41 2.17623 0.00717 -0.00029 0.01169 0.01174 2.18797 D42 -2.03892 0.00262 -0.00073 0.01749 0.01680 -2.02212 D43 -1.92937 0.00199 -0.00028 -0.01425 -0.01360 -1.94297 D44 0.13866 -0.00256 -0.00072 -0.00846 -0.00854 0.13012 D45 -2.03963 0.00248 -0.00014 0.01213 0.01168 -2.02796 D46 2.11933 0.00157 0.00027 -0.00950 -0.00934 2.11000 D47 -0.00318 0.00379 0.00025 0.00696 0.00678 0.00360 D48 -0.03525 -0.00258 0.00004 -0.00703 -0.00677 -0.04202 D49 3.14149 -0.02054 0.00071 -0.08693 -0.08815 3.05334 D50 -2.94710 0.01899 -0.00136 0.07474 0.07536 -2.87174 D51 0.22964 0.00103 -0.00069 -0.00516 -0.00602 0.22362 D52 -0.14155 -0.00292 0.00025 -0.00107 -0.00038 -0.14193 D53 -3.09046 0.01164 -0.00075 0.05424 0.05108 -3.03938 D54 1.91951 0.01727 0.00157 0.02804 0.02855 1.94805 D55 -0.23279 0.00463 0.00094 0.01088 0.01145 -0.22134 D56 -1.19066 0.00051 0.00221 -0.04517 -0.04198 -1.23264 D57 2.94023 -0.01213 0.00157 -0.06232 -0.05908 2.88115 Item Value Threshold Converged? Maximum Force 0.061390 0.000450 NO RMS Force 0.013991 0.000300 NO Maximum Displacement 0.339632 0.001800 NO RMS Displacement 0.074120 0.001200 NO Predicted change in Energy=-4.089937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535294 0.511408 -0.868571 2 6 0 1.963754 0.465813 -0.863320 3 6 0 2.657996 1.643470 -0.849133 4 6 0 2.139274 3.001930 -0.629295 5 6 0 0.584833 3.052821 -0.529161 6 6 0 -0.079682 1.722638 -0.809872 7 1 0 -0.036628 -0.409275 -0.952184 8 1 0 2.478414 -0.488067 -0.948757 9 1 0 3.747533 1.571111 -0.914323 10 1 0 2.586076 3.436640 0.281931 11 1 0 0.246506 3.484368 0.437873 12 1 0 -1.171314 1.739093 -0.799533 13 1 0 0.165973 3.751095 -1.257180 14 1 0 2.545757 3.751089 -1.707642 15 6 0 0.826924 4.044558 -3.343325 16 6 0 0.500372 1.759912 -2.933633 17 6 0 1.858734 1.975839 -2.871683 18 1 0 0.511099 4.767656 -2.577526 19 1 0 -0.115283 0.881646 -2.988572 20 1 0 2.699101 1.310817 -2.827662 21 1 0 0.949505 4.534078 -4.308589 22 8 0 2.077752 3.387977 -2.934567 23 8 0 -0.156023 2.963829 -3.332135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429197 0.000000 3 C 2.405786 1.367132 0.000000 4 C 2.971987 2.552933 1.470651 0.000000 5 C 2.564456 2.950542 2.527183 1.558494 0.000000 6 C 1.359676 2.399603 2.739103 2.567677 1.513198 7 H 1.087080 2.185224 3.389008 4.058956 3.542777 8 H 2.186572 1.087227 2.141408 3.520959 4.037276 9 H 3.382830 2.099084 1.093881 2.171400 3.513756 10 H 3.753178 3.244179 2.121305 1.104055 2.193208 11 H 3.260166 3.708601 3.295538 2.225796 1.111690 12 H 2.103447 3.384370 3.830824 3.547356 2.209759 13 H 3.283745 3.765663 3.289188 2.202136 1.092264 14 H 3.904041 3.441605 2.278529 1.374518 2.391990 15 C 4.323495 4.500025 3.916509 3.189874 2.993605 16 C 2.413392 2.846467 3.002339 3.088459 2.731342 17 C 2.812208 2.514902 2.200000 2.481909 2.875782 18 H 4.586585 4.853305 4.166179 3.092628 2.672432 19 H 2.248273 3.002000 3.584501 3.891634 3.354528 20 H 3.026409 2.261284 2.006720 2.829502 3.576004 21 H 5.309159 5.426726 4.821036 4.159354 4.075681 22 O 3.862922 3.583588 2.780112 2.338182 2.850809 23 O 3.544211 4.102266 3.978360 3.546150 2.900594 6 7 8 9 10 6 C 0.000000 7 H 2.137090 0.000000 8 H 3.383838 2.516278 0.000000 9 H 3.831637 4.271210 2.419104 0.000000 10 H 3.352030 4.815877 4.114548 2.502039 0.000000 11 H 2.183337 4.144017 4.762814 4.212620 2.345247 12 H 1.091805 2.434399 4.278204 4.923053 4.262536 13 H 2.091667 4.176451 4.838698 4.206833 2.885245 14 H 3.437083 4.954599 4.307074 2.612647 2.014672 15 C 3.554101 5.128343 5.385728 4.532984 4.075127 16 C 2.201865 2.986616 3.592464 3.828487 4.183471 17 C 2.841238 3.600784 3.186297 2.750023 3.550809 18 H 3.570121 5.453655 5.843445 4.843413 3.775397 19 H 2.335651 2.412371 3.572705 4.438379 4.951920 20 H 3.458714 3.736354 2.610550 2.197232 3.768482 21 H 4.604828 6.055959 6.232815 5.303694 4.995558 22 O 3.455750 4.776983 4.373522 3.189131 3.256781 23 O 2.812151 4.129921 4.953417 4.798252 4.561154 11 12 13 14 15 11 H 0.000000 12 H 2.566588 0.000000 13 H 1.717799 2.458847 0.000000 14 H 3.156094 4.323125 2.422042 0.000000 15 C 3.866285 3.972279 2.207936 2.390810 0.000000 16 C 3.795425 2.710968 2.624333 3.106677 2.343948 17 C 3.978455 3.678457 2.936595 2.231257 2.359380 18 H 3.287776 3.894094 1.701712 2.435147 1.099575 19 H 4.318052 2.577267 3.363117 4.117720 3.319279 20 H 4.626366 4.390539 3.852025 2.689402 3.353251 21 H 4.911721 4.962185 3.246241 3.150558 1.089215 22 O 3.838764 4.222987 2.569121 1.362434 1.470630 23 O 3.827003 2.990796 2.242522 3.249365 1.460919 16 17 18 19 20 16 C 0.000000 17 C 1.376811 0.000000 18 H 3.028771 3.113983 0.000000 19 H 1.073964 2.260014 3.957573 0.000000 20 H 2.246625 1.072571 4.098738 2.851461 0.000000 21 H 3.128613 3.071804 1.800927 4.026969 3.955204 22 O 2.266876 1.430404 2.117875 3.330768 2.170736 23 O 1.427961 2.290717 2.065982 2.110730 3.337465 21 22 23 21 H 0.000000 22 O 2.115283 0.000000 23 O 2.154376 2.308184 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 -1.788546 1.142465 -0.155716 2 6 0 -2.092463 -0.129350 -0.732540 3 6 0 -1.423236 -1.232182 -0.279830 4 6 0 -0.545557 -1.344289 0.894872 5 6 0 -0.288179 0.023041 1.597059 6 6 0 -0.881008 1.201069 0.855055 7 1 0 -2.255400 2.042036 -0.548860 8 1 0 -2.785396 -0.196917 -1.567608 9 1 0 -1.632370 -2.176564 -0.790694 10 1 0 -0.969657 -2.061486 1.619237 11 1 0 -0.605801 0.007288 2.662293 12 1 0 -0.671462 2.178207 1.294750 13 1 0 0.781330 0.231040 1.674045 14 1 0 0.649236 -1.848340 0.439129 15 6 0 2.321507 -0.165628 0.142545 16 6 0 0.524595 0.986276 -0.826122 17 6 0 0.373961 -0.336178 -1.178306 18 1 0 2.341248 -0.288367 1.235070 19 1 0 0.075036 1.903876 -1.156738 20 1 0 -0.272413 -0.833745 -1.874752 21 1 0 3.311898 -0.326152 -0.281421 22 8 0 1.347929 -1.092693 -0.453649 23 8 0 1.755484 1.154914 -0.122171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9261390 1.1979793 1.0858274 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 389.3120513178 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997738 -0.061522 0.016833 0.021218 Ang= -7.71 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) = 0.702343131478E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0019 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 -0.001288882 -0.006200333 0.024897083 2 6 0.004365016 -0.003997912 0.013765608 3 6 0.014573363 -0.010233374 0.024064273 4 6 -0.005720025 0.022593785 0.004693154 5 6 0.011227076 -0.008165416 0.007689152 6 6 -0.009647592 0.000644613 0.024716327 7 1 0.001444461 -0.000679041 0.000477997 8 1 -0.002033927 0.000422379 0.001384052 9 1 0.003081581 0.003028471 0.000987065 10 1 0.000505693 0.003010356 -0.006269055 11 1 0.003951035 -0.007126771 0.000404721 12 1 -0.000883937 0.004770934 -0.001847617 13 1 -0.002379176 0.010809503 -0.001104761 14 1 -0.005145213 -0.017515180 0.075126672 15 6 -0.001367342 -0.011678981 0.002609619 16 6 0.014343845 0.018828726 -0.036946864 17 6 -0.029147217 0.000448200 -0.039381638 18 1 0.002903266 -0.000339614 0.004355603 19 1 -0.002730890 0.005252179 -0.012172456 20 1 0.004450357 0.009572945 -0.018902305 21 1 -0.001312799 -0.009520524 -0.006176750 22 8 -0.000174555 0.000059232 -0.057462575 23 8 0.000985864 -0.003984177 -0.004907304 ------------------------------------------------------------------- Cartesian Forces: Max 0.075126672 RMS 0.016240013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066672809 RMS 0.010856092 Search for a local minimum. Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -3.25D-02 DEPred=-4.09D-02 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 4.2426D-01 1.0759D+00 Trust test= 7.94D-01 RLast= 3.59D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00317 0.01348 0.01693 0.01802 0.02156 Eigenvalues --- 0.02157 0.02164 0.02167 0.02182 0.02240 Eigenvalues --- 0.02515 0.02779 0.03389 0.04886 0.05724 Eigenvalues --- 0.06141 0.06620 0.06986 0.07530 0.08418 Eigenvalues --- 0.09933 0.10436 0.10486 0.11614 0.12120 Eigenvalues --- 0.14512 0.15619 0.15826 0.15938 0.15956 Eigenvalues --- 0.15991 0.19400 0.20352 0.21685 0.21815 Eigenvalues --- 0.22560 0.24031 0.28240 0.29732 0.31086 Eigenvalues --- 0.31855 0.31926 0.33556 0.33685 0.33722 Eigenvalues --- 0.33726 0.34021 0.34709 0.34911 0.35975 Eigenvalues --- 0.37223 0.37308 0.38012 0.41807 0.42130 Eigenvalues --- 0.45948 0.46247 0.46301 0.49948 0.62759 Eigenvalues --- 0.916301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.48567354D-02 EMin= 3.17316386D-03 Quartic linear search produced a step of 0.91125. Iteration 1 RMS(Cart)= 0.09459096 RMS(Int)= 0.00866778 Iteration 2 RMS(Cart)= 0.01389590 RMS(Int)= 0.00323657 Iteration 3 RMS(Cart)= 0.00019007 RMS(Int)= 0.00323343 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00323343 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00323343 Iteration 1 RMS(Cart)= 0.00016584 RMS(Int)= 0.00002906 Iteration 2 RMS(Cart)= 0.00002362 RMS(Int)= 0.00003083 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00003137 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00003146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70079 -0.00173 -0.00385 0.00524 0.00096 2.70175 R2 2.56941 0.00399 -0.01807 0.02271 0.00412 2.57354 R3 2.05428 -0.00022 -0.00611 0.00256 -0.00354 2.05074 R4 2.58350 0.00132 -0.03921 0.03438 -0.00472 2.57879 R5 2.05456 -0.00144 -0.00879 0.00086 -0.00792 2.04664 R6 2.77913 0.00288 -0.00214 0.00129 -0.00066 2.77847 R7 2.06714 0.00281 -0.00163 0.01285 0.01122 2.07835 R8 4.15740 0.06667 0.00000 0.00000 0.00000 4.15740 R9 2.94513 -0.01656 -0.01855 -0.04816 -0.06624 2.87888 R10 2.08636 -0.00378 -0.00067 -0.01452 -0.01518 2.07118 R11 2.59746 -0.03209 0.00033 -0.12819 -0.12839 2.46907 R12 2.85953 0.00065 0.01840 -0.01668 0.00179 2.86132 R13 2.10079 -0.00362 0.00664 -0.01806 -0.01142 2.08937 R14 2.06408 0.00856 0.03403 0.00880 0.04283 2.10691 R15 2.06321 0.00094 -0.00471 0.00743 0.00272 2.06593 R16 4.16092 0.05852 0.00000 0.00000 0.00000 4.16092 R17 2.57463 0.04791 0.12948 0.06144 0.19015 2.76478 R18 2.07790 0.00198 -0.00978 0.01120 0.00141 2.07931 R19 2.05832 0.00105 -0.01570 0.01492 -0.00077 2.05754 R20 2.77909 -0.00632 -0.05843 0.00463 -0.05527 2.72381 R21 2.76074 -0.00996 -0.05043 -0.00192 -0.05309 2.70765 R22 2.60180 0.00332 0.04573 -0.02568 0.02104 2.62283 R23 2.02950 -0.00211 -0.00587 -0.00302 -0.00889 2.02061 R24 2.69846 -0.01154 -0.05669 0.00138 -0.05430 2.64415 R25 2.02687 -0.00322 -0.01064 -0.00722 -0.01786 2.00900 R26 2.70307 -0.00613 0.00495 -0.02677 -0.02147 2.68160 A1 2.07182 -0.00295 -0.00673 -0.00909 -0.02160 2.05022 A2 2.09336 -0.00030 -0.00293 -0.00411 -0.00607 2.08729 A3 2.11745 0.00308 0.00917 0.01107 0.02079 2.13824 A4 2.07157 -0.00274 -0.02219 0.00231 -0.02377 2.04780 A5 2.09535 -0.00055 0.00662 -0.01252 -0.00397 2.09138 A6 2.11319 0.00316 0.01464 0.00892 0.02517 2.13837 A7 2.23716 0.00201 0.02393 -0.02077 -0.00571 2.23145 A8 2.03554 0.00197 -0.00537 0.02355 0.01429 2.04983 A9 2.00570 -0.00477 -0.02163 -0.01490 -0.03833 1.96737 A10 1.97313 -0.00104 0.00710 -0.01049 -0.00722 1.96591 A11 1.92233 0.00036 0.01321 0.00808 0.02167 1.94400 A12 1.85654 -0.00105 -0.02856 0.01719 -0.01044 1.84610 A13 1.91533 0.00483 0.00799 0.02424 0.03370 1.94902 A14 1.90452 0.00025 -0.00648 0.01344 0.00706 1.91158 A15 1.88938 -0.00373 0.00601 -0.05548 -0.04969 1.83970 A16 1.97946 0.00228 -0.04011 0.03878 -0.00582 1.97363 A17 1.95208 0.00086 0.01628 -0.01001 0.00815 1.96023 A18 1.93963 -0.00475 -0.00401 -0.03032 -0.03367 1.90596 A19 1.94869 -0.00298 0.01625 -0.04372 -0.02541 1.92328 A20 1.84411 0.00358 0.02675 0.03162 0.05941 1.90352 A21 1.78741 0.00085 -0.01168 0.01221 -0.00006 1.78735 A22 2.20491 -0.00017 0.02628 -0.03577 -0.01699 2.18792 A23 2.05563 0.00403 -0.00246 0.03202 0.02692 2.08255 A24 2.00873 -0.00502 -0.02939 -0.01305 -0.04290 1.96583 A25 2.04840 0.01434 -0.00272 0.05382 0.04900 2.09740 A26 1.93261 0.00626 0.02727 0.02936 0.05669 1.98930 A27 1.92231 -0.00446 -0.01821 -0.01679 -0.03658 1.88573 A28 1.86282 -0.00177 0.00342 0.00666 0.00909 1.87191 A29 1.92970 -0.00294 -0.01738 0.00177 -0.01356 1.91614 A30 1.99871 -0.00556 -0.02829 -0.02816 -0.05412 1.94459 A31 1.81302 0.00831 0.03247 0.00490 0.03690 1.84992 A32 2.34079 0.00279 0.04468 -0.01162 0.02328 2.36407 A33 1.91118 0.00547 -0.02055 0.02475 0.00120 1.91238 A34 1.99510 -0.01081 -0.03812 -0.04741 -0.09159 1.90351 A35 2.31531 0.01243 0.03432 0.05141 0.07443 2.38974 A36 1.87960 -0.00414 -0.00060 -0.01337 -0.01505 1.86455 A37 2.08742 -0.00864 -0.03403 -0.04251 -0.08163 2.00579 A38 2.00808 -0.00103 0.02077 -0.04950 -0.03389 1.97419 A39 1.85055 -0.00130 0.00528 -0.04652 -0.04208 1.80847 A40 1.89943 -0.00377 -0.02205 0.00040 -0.02105 1.87837 A41 1.89289 -0.00622 0.01236 -0.02940 -0.01463 1.87826 D1 -0.04144 0.00282 0.01009 0.03686 0.04692 0.00548 D2 -3.09980 0.00439 0.02338 0.05378 0.07474 -3.02506 D3 3.06466 -0.00237 -0.01736 -0.03019 -0.04502 3.01963 D4 0.00629 -0.00080 -0.00407 -0.01326 -0.01720 -0.01091 D5 -0.17218 -0.01143 -0.06268 -0.15398 -0.21577 -0.38795 D6 -3.12578 -0.00321 -0.01744 -0.04083 -0.05488 3.10252 D7 3.00542 -0.00609 -0.03479 -0.08565 -0.12034 2.88508 D8 0.05182 0.00213 0.01045 0.02751 0.04054 0.09236 D9 0.18154 0.00934 0.05253 0.12583 0.17671 0.35825 D10 -3.07115 -0.00006 0.00559 -0.01502 -0.01372 -3.08487 D11 -3.04416 0.00757 0.03877 0.10766 0.14655 -2.89761 D12 -0.01367 -0.00184 -0.00818 -0.03319 -0.04388 -0.05755 D13 -0.09944 -0.01133 -0.05780 -0.15359 -0.21240 -0.31184 D14 2.05019 -0.00551 -0.03302 -0.12351 -0.15649 1.89370 D15 -2.18929 -0.01034 -0.03490 -0.17537 -0.21015 -2.39944 D16 -3.13153 -0.00241 -0.01199 -0.01684 -0.03213 3.11952 D17 -0.98190 0.00340 0.01279 0.01324 0.02377 -0.95813 D18 1.06180 -0.00142 0.01092 -0.03861 -0.02988 1.03192 D19 -0.09673 0.00191 0.00887 0.02937 0.03783 -0.05891 D20 2.12607 0.00045 0.01190 -0.00678 0.00519 2.13126 D21 -2.17130 -0.00087 0.00490 -0.01617 -0.01040 -2.18170 D22 -2.25023 -0.00143 -0.01878 0.00825 -0.01151 -2.26175 D23 -0.02743 -0.00289 -0.01575 -0.02790 -0.04414 -0.07157 D24 1.95838 -0.00421 -0.02275 -0.03730 -0.05973 1.89865 D25 1.96535 0.00012 -0.02694 0.05335 0.02498 1.99033 D26 -2.09504 -0.00135 -0.02391 0.01720 -0.00765 -2.10269 D27 -0.10923 -0.00267 -0.03092 0.00781 -0.02324 -0.13247 D28 1.09644 0.00202 -0.04030 -0.02668 -0.06948 1.02696 D29 -1.03744 0.00375 -0.02750 -0.03193 -0.05858 -1.09602 D30 -3.12121 -0.00003 -0.03692 -0.03644 -0.07399 3.08799 D31 0.23801 0.00925 0.05011 0.11823 0.16803 0.40604 D32 -3.08719 0.00206 0.00773 0.01204 0.02282 -3.06437 D33 -1.98656 0.00871 0.04699 0.13684 0.18268 -1.80388 D34 0.97142 0.00152 0.00461 0.03065 0.03747 1.00890 D35 2.36673 0.00716 0.03989 0.12547 0.16348 2.53020 D36 -0.95847 -0.00003 -0.00249 0.01928 0.01827 -0.94020 D37 1.58971 -0.00039 0.04878 -0.04023 0.00958 1.59929 D38 -0.51045 0.00589 0.06025 0.02230 0.08102 -0.42943 D39 0.04642 0.00560 0.00062 0.13359 0.13423 0.18066 D40 2.11951 0.00057 0.00523 0.04241 0.04801 2.16753 D41 2.18797 0.00849 0.01070 0.16048 0.17173 2.35970 D42 -2.02212 0.00346 0.01531 0.06930 0.08551 -1.93661 D43 -1.94297 0.00532 -0.01239 0.13071 0.12174 -1.82123 D44 0.13012 0.00028 -0.00778 0.03952 0.03552 0.16565 D45 -2.02796 0.00292 0.01064 0.00148 0.01086 -2.01710 D46 2.11000 -0.00015 -0.00851 -0.02258 -0.03210 2.07790 D47 0.00360 0.00095 0.00617 -0.01237 -0.00937 -0.00578 D48 -0.04202 -0.00053 -0.00617 0.01797 0.01583 -0.02619 D49 3.05334 -0.01041 -0.08033 -0.10365 -0.19115 2.86219 D50 -2.87174 0.01199 0.06867 0.16899 0.24865 -2.62309 D51 0.22362 0.00211 -0.00549 0.04737 0.04167 0.26529 D52 -0.14193 -0.00187 -0.00035 -0.02143 -0.01973 -0.16166 D53 -3.03938 0.00591 0.04655 0.09273 0.13089 -2.90849 D54 1.94805 -0.00421 0.02602 -0.13965 -0.11724 1.83081 D55 -0.22134 0.00001 0.01043 -0.05189 -0.04310 -0.26444 D56 -1.23264 -0.01192 -0.03825 -0.23969 -0.26796 -1.50059 D57 2.88115 -0.00770 -0.05384 -0.15193 -0.19381 2.68735 Item Value Threshold Converged? Maximum Force 0.043841 0.000450 NO RMS Force 0.007270 0.000300 NO Maximum Displacement 0.458903 0.001800 NO RMS Displacement 0.099972 0.001200 NO Predicted change in Energy=-3.773822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550983 0.455857 -0.717048 2 6 0 1.979875 0.437005 -0.761384 3 6 0 2.618222 1.634975 -0.901430 4 6 0 2.093056 2.976766 -0.608885 5 6 0 0.572702 3.003984 -0.515887 6 6 0 -0.064919 1.665734 -0.824376 7 1 0 0.002279 -0.480398 -0.721415 8 1 0 2.505528 -0.509516 -0.788743 9 1 0 3.714268 1.617947 -0.990814 10 1 0 2.560973 3.402665 0.286059 11 1 0 0.218607 3.379140 0.462034 12 1 0 -1.157173 1.711714 -0.831265 13 1 0 0.175614 3.768379 -1.223758 14 1 0 2.483645 3.734685 -1.598903 15 6 0 0.870795 4.054221 -3.379442 16 6 0 0.472986 1.844383 -2.952040 17 6 0 1.850436 2.013050 -2.928143 18 1 0 0.605155 4.798056 -2.613376 19 1 0 -0.191684 1.029376 -3.145167 20 1 0 2.709952 1.403797 -3.070502 21 1 0 0.989017 4.470764 -4.378448 22 8 0 2.094096 3.410351 -2.971345 23 8 0 -0.138446 3.037511 -3.352580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429704 0.000000 3 C 2.387006 1.364636 0.000000 4 C 2.957140 2.546851 1.470301 0.000000 5 C 2.556148 2.937650 2.491382 1.523439 0.000000 6 C 1.361858 2.386405 2.684424 2.534186 1.514147 7 H 1.085204 2.180393 3.369031 4.041782 3.536742 8 H 2.181131 1.083033 2.150405 3.515202 4.019322 9 H 3.381091 2.110777 1.099817 2.149556 3.466424 10 H 3.705396 3.198429 2.130290 1.096019 2.180661 11 H 3.169589 3.640738 3.264858 2.195981 1.105647 12 H 2.123209 3.386862 3.776827 3.494825 2.182177 13 H 3.372012 3.816700 3.259086 2.163632 1.114926 14 H 3.906861 3.439464 2.216610 1.306574 2.314854 15 C 4.487633 4.600928 3.879020 3.214160 3.064605 16 C 2.632352 3.008388 2.975044 3.065501 2.699900 17 C 3.000395 2.682446 2.200000 2.523207 2.904055 18 H 4.738532 4.933406 4.121684 3.090134 2.760291 19 H 2.603120 3.278566 3.646461 3.930025 3.375867 20 H 3.331439 2.607628 2.183285 2.985692 3.695199 21 H 5.451349 5.507828 4.773433 4.202445 4.152607 22 O 4.023939 3.706448 2.776908 2.401919 2.917027 23 O 3.753169 4.238420 3.946449 3.537111 2.924668 6 7 8 9 10 6 C 0.000000 7 H 2.149651 0.000000 8 H 3.367518 2.504324 0.000000 9 H 3.783153 4.272528 2.455195 0.000000 10 H 3.338458 4.758161 4.057515 2.479055 0.000000 11 H 2.161249 4.042695 4.681462 4.175191 2.349085 12 H 1.093243 2.482287 4.283812 4.874955 4.234658 13 H 2.153713 4.281881 4.890616 4.147372 2.846617 14 H 3.372778 4.969315 4.320889 2.522853 1.915541 15 C 3.620607 5.327495 5.496524 4.441432 4.088658 16 C 2.201865 3.256050 3.788393 3.795206 4.156105 17 C 2.866191 3.808231 3.371872 2.717208 3.573092 18 H 3.668918 5.639597 5.925456 4.734172 3.765509 19 H 2.409790 2.862099 3.898189 4.499346 4.998292 20 H 3.579609 4.049679 2.984792 2.319400 3.909497 21 H 4.648699 6.233904 6.323684 5.200156 5.036815 22 O 3.509203 4.957400 4.505373 3.124128 3.290701 23 O 2.877323 4.395283 5.113243 4.736719 4.545315 11 12 13 14 15 11 H 0.000000 12 H 2.519067 0.000000 13 H 1.730679 2.481984 0.000000 14 H 3.082900 4.235238 2.338563 0.000000 15 C 3.954494 4.011634 2.282971 2.423573 0.000000 16 C 3.751811 2.678191 2.603296 3.073592 2.285675 17 C 4.002795 3.678779 2.964985 2.265361 2.308625 18 H 3.408943 3.975831 1.782071 2.385086 1.100324 19 H 4.324537 2.598441 3.365837 4.106947 3.214566 20 H 4.752640 4.479247 3.927414 2.765837 3.240785 21 H 5.021498 4.980061 3.332723 3.240617 1.088806 22 O 3.912355 4.246888 2.619698 1.463058 1.441380 23 O 3.846488 3.025322 2.272594 3.230603 1.432826 16 17 18 19 20 16 C 0.000000 17 C 1.387944 0.000000 18 H 2.975961 3.066930 0.000000 19 H 1.069262 2.277053 3.888535 0.000000 20 H 2.283016 1.063119 4.019966 2.926646 0.000000 21 H 3.032953 2.980904 1.835743 3.841639 3.752149 22 O 2.254024 1.419044 2.066594 3.305154 2.101278 23 O 1.399226 2.277129 2.049118 2.019520 3.295748 21 22 23 21 H 0.000000 22 O 2.079811 0.000000 23 O 2.092318 2.295341 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 -1.963091 1.058955 -0.240825 2 6 0 -2.158553 -0.266231 -0.740557 3 6 0 -1.340938 -1.245495 -0.256018 4 6 0 -0.562137 -1.235498 0.991040 5 6 0 -0.382260 0.166691 1.558823 6 6 0 -0.972594 1.245187 0.675085 7 1 0 -2.512755 1.884390 -0.681501 8 1 0 -2.859968 -0.439705 -1.547332 9 1 0 -1.452788 -2.254567 -0.678939 10 1 0 -0.987044 -1.921171 1.733040 11 1 0 -0.777837 0.257047 2.587321 12 1 0 -0.772438 2.252498 1.049841 13 1 0 0.705025 0.367750 1.701817 14 1 0 0.605385 -1.735672 0.684681 15 6 0 2.344816 -0.121936 0.190776 16 6 0 0.597939 0.934983 -0.836672 17 6 0 0.488352 -0.412585 -1.150422 18 1 0 2.338439 -0.211896 1.287397 19 1 0 0.283693 1.850948 -1.290082 20 1 0 0.048326 -0.996991 -1.921829 21 1 0 3.328095 -0.252628 -0.258201 22 8 0 1.430821 -1.100455 -0.342788 23 8 0 1.787262 1.157401 -0.133910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9809552 1.1480405 1.0452598 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 387.8137893500 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999021 0.039033 0.016157 -0.013163 Ang= 5.07 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) = 0.353350142863E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 0.003084263 -0.002084413 0.004086461 2 6 -0.004342503 -0.000860079 0.003283489 3 6 0.027736232 -0.010970229 0.020646511 4 6 0.008083455 0.028623744 -0.008425763 5 6 -0.004596370 0.001899982 0.000015165 6 6 -0.015689880 0.006294264 0.019728588 7 1 -0.000104099 0.000331801 0.000479302 8 1 0.000139066 -0.000040113 0.000055633 9 1 0.000296242 0.000149807 -0.002986097 10 1 0.001497892 0.001496515 0.000547335 11 1 0.001958538 -0.004385674 0.003276087 12 1 -0.000337291 0.000553752 -0.003818005 13 1 -0.002730497 0.000132663 0.004175073 14 1 -0.006539133 -0.017924499 0.065356186 15 6 -0.002310712 0.016333886 -0.001209511 16 6 0.018731321 -0.008274635 -0.027013196 17 6 -0.024466790 -0.006999922 -0.023566666 18 1 0.000983059 0.003186728 0.001885232 19 1 0.000362911 -0.003771167 0.000892565 20 1 0.001181703 0.000401136 -0.004673481 21 1 -0.001500917 -0.002282443 -0.005965120 22 8 0.013587803 -0.001688897 -0.044362216 23 8 -0.015024293 -0.000122208 -0.002407572 ------------------------------------------------------------------- Cartesian Forces: Max 0.065356186 RMS 0.013654418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051891366 RMS 0.007747027 Search for a local minimum. Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.49D-02 DEPred=-3.77D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 7.1352D-01 2.6934D+00 Trust test= 9.25D-01 RLast= 8.98D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.01302 0.01689 0.02009 0.02165 Eigenvalues --- 0.02180 0.02205 0.02209 0.02267 0.02671 Eigenvalues --- 0.02742 0.03469 0.04185 0.04897 0.05140 Eigenvalues --- 0.06109 0.06664 0.07099 0.07521 0.08586 Eigenvalues --- 0.09316 0.10427 0.10443 0.11148 0.11901 Eigenvalues --- 0.12139 0.14545 0.15329 0.15479 0.15854 Eigenvalues --- 0.15913 0.19281 0.19934 0.21281 0.21438 Eigenvalues --- 0.22429 0.22764 0.28211 0.29342 0.30438 Eigenvalues --- 0.31861 0.31935 0.33632 0.33715 0.33723 Eigenvalues --- 0.33728 0.34566 0.34701 0.35507 0.36181 Eigenvalues --- 0.37260 0.37348 0.39931 0.41703 0.42249 Eigenvalues --- 0.45736 0.46217 0.47086 0.50169 0.63804 Eigenvalues --- 0.917571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.97415851D-02 EMin= 3.45661385D-03 Quartic linear search produced a step of 0.43928. Iteration 1 RMS(Cart)= 0.08812630 RMS(Int)= 0.01032194 Iteration 2 RMS(Cart)= 0.01710627 RMS(Int)= 0.00230668 Iteration 3 RMS(Cart)= 0.00014081 RMS(Int)= 0.00230519 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00230519 Iteration 1 RMS(Cart)= 0.00013100 RMS(Int)= 0.00002126 Iteration 2 RMS(Cart)= 0.00001653 RMS(Int)= 0.00002243 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00002276 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70175 0.00427 0.00042 0.01412 0.01404 2.71579 R2 2.57354 0.00661 0.00181 0.01058 0.01178 2.58532 R3 2.05074 -0.00024 -0.00156 -0.00377 -0.00533 2.04541 R4 2.57879 0.00369 -0.00207 0.00033 -0.00159 2.57720 R5 2.04664 0.00010 -0.00348 -0.00365 -0.00713 2.03951 R6 2.77847 0.00952 -0.00029 0.03135 0.03138 2.80985 R7 2.07835 0.00054 0.00493 0.00352 0.00845 2.08680 R8 4.15740 0.02826 0.00000 0.00000 0.00000 4.15740 R9 2.87888 0.00676 -0.02910 0.01189 -0.01698 2.86190 R10 2.07118 0.00167 -0.00667 0.00468 -0.00199 2.06919 R11 2.46907 -0.03103 -0.05640 -0.09851 -0.15522 2.31385 R12 2.86132 -0.00315 0.00079 0.00405 0.00506 2.86638 R13 2.08937 0.00078 -0.00502 0.00469 -0.00032 2.08904 R14 2.10691 -0.00159 0.01881 0.00999 0.02880 2.13571 R15 2.06593 0.00038 0.00119 0.00060 0.00180 2.06773 R16 4.16092 0.03028 0.00000 0.00000 0.00000 4.16092 R17 2.76478 0.05189 0.08353 0.23238 0.31565 3.08043 R18 2.07931 0.00323 0.00062 0.00780 0.00842 2.08773 R19 2.05754 0.00444 -0.00034 0.01116 0.01082 2.06837 R20 2.72381 0.01420 -0.02428 0.03275 0.00757 2.73139 R21 2.70765 0.01623 -0.02332 0.04367 0.01988 2.72753 R22 2.62283 -0.00646 0.00924 -0.00042 0.00957 2.63240 R23 2.02061 0.00249 -0.00390 0.00470 0.00079 2.02141 R24 2.64415 0.01392 -0.02385 0.02478 0.00149 2.64564 R25 2.00900 0.00135 -0.00785 -0.00294 -0.01078 1.99822 R26 2.68160 0.01408 -0.00943 0.04057 0.03141 2.71302 A1 2.05022 0.00536 -0.00949 0.01878 0.00368 2.05389 A2 2.08729 -0.00262 -0.00266 -0.01270 -0.01382 2.07348 A3 2.13824 -0.00277 0.00913 -0.00724 0.00321 2.14145 A4 2.04780 0.00246 -0.01044 0.00127 -0.01358 2.03422 A5 2.09138 -0.00128 -0.00175 -0.00631 -0.00631 2.08507 A6 2.13837 -0.00136 0.01106 0.00074 0.01302 2.15139 A7 2.23145 -0.01053 -0.00251 -0.04080 -0.04930 2.18215 A8 2.04983 0.00546 0.00628 0.03084 0.03514 2.08497 A9 1.96737 0.00501 -0.01684 0.01358 -0.00341 1.96396 A10 1.96591 0.00556 -0.00317 0.02601 0.01812 1.98403 A11 1.94400 -0.00065 0.00952 0.00284 0.01182 1.95582 A12 1.84610 -0.00543 -0.00459 -0.05740 -0.06043 1.78567 A13 1.94902 -0.00120 0.01480 0.01344 0.02974 1.97876 A14 1.91158 -0.00328 0.00310 -0.02916 -0.02697 1.88461 A15 1.83970 0.00459 -0.02183 0.04008 0.01859 1.85829 A16 1.97363 0.00132 -0.00256 -0.01189 -0.01936 1.95427 A17 1.96023 -0.00110 0.00358 0.00848 0.01367 1.97390 A18 1.90596 0.00163 -0.01479 0.00918 -0.00448 1.90148 A19 1.92328 0.00063 -0.01116 0.01228 0.00325 1.92653 A20 1.90352 -0.00306 0.02610 -0.01427 0.01298 1.91650 A21 1.78735 0.00041 -0.00002 -0.00363 -0.00423 1.78312 A22 2.18792 -0.00612 -0.00746 -0.02862 -0.04362 2.14431 A23 2.08255 0.00285 0.01182 0.01760 0.02737 2.10991 A24 1.96583 0.00270 -0.01885 0.00114 -0.01768 1.94815 A25 2.09740 0.00559 0.02153 0.03796 0.05699 2.15439 A26 1.98930 0.00087 0.02490 0.02301 0.04819 2.03748 A27 1.88573 -0.00049 -0.01607 -0.01000 -0.02707 1.85866 A28 1.87191 0.00258 0.00399 0.02012 0.02369 1.89561 A29 1.91614 0.00216 -0.00596 0.00303 -0.00173 1.91441 A30 1.94459 -0.00180 -0.02378 -0.03350 -0.05597 1.88862 A31 1.84992 -0.00364 0.01621 -0.00378 0.01166 1.86159 A32 2.36407 -0.00198 0.01023 0.00934 0.01392 2.37799 A33 1.91238 -0.00064 0.00053 -0.01352 -0.01511 1.89727 A34 1.90351 0.00254 -0.04023 0.00143 -0.04260 1.86090 A35 2.38974 -0.00241 0.03269 0.01215 0.03677 2.42651 A36 1.86455 0.00678 -0.00661 0.02672 0.01995 1.88450 A37 2.00579 -0.00441 -0.03586 -0.04389 -0.08214 1.92365 A38 1.97419 -0.00110 -0.01489 -0.00595 -0.02500 1.94919 A39 1.80847 0.00155 -0.01848 0.01048 -0.00923 1.79924 A40 1.87837 -0.00333 -0.00925 -0.02099 -0.03028 1.84810 A41 1.87826 0.00080 -0.00643 0.00943 0.00422 1.88247 D1 0.00548 -0.00125 0.02061 -0.02175 -0.00168 0.00380 D2 -3.02506 0.00063 0.03283 0.02029 0.05095 -2.97411 D3 3.01963 -0.00177 -0.01978 -0.03212 -0.05058 2.96905 D4 -0.01091 0.00010 -0.00756 0.00992 0.00205 -0.00885 D5 -0.38795 -0.00260 -0.09478 -0.05265 -0.14726 -0.53521 D6 3.10252 -0.00118 -0.02411 -0.01785 -0.03956 3.06296 D7 2.88508 -0.00210 -0.05286 -0.04160 -0.09499 2.79008 D8 0.09236 -0.00067 0.01781 -0.00681 0.01271 0.10507 D9 0.35825 0.00194 0.07762 0.05190 0.12816 0.48641 D10 -3.08487 0.00283 -0.00603 0.07103 0.06228 -3.02260 D11 -2.89761 0.00003 0.06438 0.00817 0.07192 -2.82569 D12 -0.05755 0.00092 -0.01928 0.02729 0.00604 -0.05151 D13 -0.31184 -0.00133 -0.09330 -0.01534 -0.10917 -0.42101 D14 1.89370 0.00094 -0.06874 0.02564 -0.04273 1.85097 D15 -2.39944 0.00303 -0.09231 0.04239 -0.04873 -2.44817 D16 3.11952 -0.00240 -0.01411 -0.03675 -0.05352 3.06601 D17 -0.95813 -0.00013 0.01044 0.00422 0.01292 -0.94520 D18 1.03192 0.00196 -0.01313 0.02097 0.00692 1.03884 D19 -0.05891 -0.00103 0.01662 -0.04693 -0.03059 -0.08950 D20 2.13126 -0.00002 0.00228 -0.03299 -0.03082 2.10044 D21 -2.18170 0.00083 -0.00457 -0.02727 -0.03111 -2.21281 D22 -2.26175 -0.00362 -0.00506 -0.08236 -0.08822 -2.34996 D23 -0.07157 -0.00261 -0.01939 -0.06842 -0.08845 -0.16002 D24 1.89865 -0.00176 -0.02624 -0.06270 -0.08874 1.80991 D25 1.99033 -0.00652 0.01097 -0.12151 -0.11157 1.87876 D26 -2.10269 -0.00551 -0.00336 -0.10756 -0.11180 -2.21449 D27 -0.13247 -0.00466 -0.01021 -0.10185 -0.11209 -0.24456 D28 1.02696 -0.00345 -0.03052 -0.10265 -0.13303 0.89393 D29 -1.09602 -0.00508 -0.02573 -0.08380 -0.10785 -1.20388 D30 3.08799 -0.00456 -0.03250 -0.10728 -0.13917 2.94882 D31 0.40604 0.00248 0.07381 0.08230 0.15530 0.56134 D32 -3.06437 0.00131 0.01002 0.05287 0.06496 -2.99941 D33 -1.80388 0.00243 0.08025 0.07031 0.14948 -1.65440 D34 1.00890 0.00126 0.01646 0.04089 0.05914 1.06804 D35 2.53020 0.00326 0.07181 0.07586 0.14579 2.67600 D36 -0.94020 0.00208 0.00803 0.04643 0.05546 -0.88475 D37 1.59929 -0.00650 0.00421 0.02676 0.03181 1.63110 D38 -0.42943 -0.00293 0.03559 0.04833 0.08379 -0.34564 D39 0.18066 0.00139 0.05897 0.03981 0.09870 0.27936 D40 2.16753 0.00066 0.02109 0.03659 0.05792 2.22544 D41 2.35970 0.00355 0.07544 0.06375 0.13935 2.49906 D42 -1.93661 0.00281 0.03756 0.06052 0.09857 -1.83804 D43 -1.82123 0.00044 0.05348 0.02319 0.07861 -1.74261 D44 0.16565 -0.00029 0.01560 0.01996 0.03783 0.20347 D45 -2.01710 0.00008 0.00477 -0.01996 -0.01620 -2.03330 D46 2.07790 -0.00164 -0.01410 -0.04098 -0.05558 2.02232 D47 -0.00578 -0.00103 -0.00412 -0.02390 -0.03046 -0.03624 D48 -0.02619 0.00141 0.00695 0.02485 0.03425 0.00805 D49 2.86219 0.00103 -0.08397 -0.00799 -0.09520 2.76698 D50 -2.62309 0.00070 0.10923 0.03328 0.14888 -2.47421 D51 0.26529 0.00032 0.01830 0.00045 0.01943 0.28472 D52 -0.16166 0.00060 -0.00867 0.01650 0.00873 -0.15292 D53 -2.90849 0.00132 0.05750 0.01855 0.07190 -2.83659 D54 1.83081 -0.00302 -0.05150 -0.02680 -0.08208 1.74873 D55 -0.26444 -0.00100 -0.01893 -0.01555 -0.03622 -0.30065 D56 -1.50059 -0.00340 -0.11771 -0.04476 -0.15622 -1.65682 D57 2.68735 -0.00138 -0.08513 -0.03352 -0.11036 2.57699 Item Value Threshold Converged? Maximum Force 0.050235 0.000450 NO RMS Force 0.006821 0.000300 NO Maximum Displacement 0.431221 0.001800 NO RMS Displacement 0.099901 0.001200 NO Predicted change in Energy=-2.118124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540734 0.520707 -0.724890 2 6 0 1.976681 0.477730 -0.764496 3 6 0 2.617961 1.670017 -0.929265 4 6 0 2.087535 2.990927 -0.499450 5 6 0 0.577943 3.032220 -0.385431 6 6 0 -0.062470 1.741305 -0.858891 7 1 0 -0.009967 -0.410494 -0.758761 8 1 0 2.477959 -0.476522 -0.818612 9 1 0 3.711858 1.682071 -1.079912 10 1 0 2.600924 3.370570 0.390076 11 1 0 0.226645 3.285885 0.631583 12 1 0 -1.152125 1.826831 -0.909833 13 1 0 0.187454 3.899706 -0.995566 14 1 0 2.416551 3.718879 -1.427396 15 6 0 0.865722 3.986357 -3.430036 16 6 0 0.482472 1.762850 -2.992148 17 6 0 1.860696 1.964408 -2.973741 18 1 0 0.609391 4.755294 -2.679324 19 1 0 -0.178374 0.966052 -3.261616 20 1 0 2.747536 1.439860 -3.211411 21 1 0 0.968969 4.324522 -4.465887 22 8 0 2.101729 3.379600 -2.990400 23 8 0 -0.139858 2.951673 -3.391451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437136 0.000000 3 C 2.382762 1.363795 0.000000 4 C 2.923253 2.529564 1.486908 0.000000 5 C 2.534624 2.936933 2.512573 1.514455 0.000000 6 C 1.368091 2.400764 2.682301 2.512623 1.516824 7 H 1.082383 2.176177 3.356129 4.004550 3.512449 8 H 2.180847 1.079262 2.153944 3.503926 4.013599 9 H 3.395709 2.135594 1.104288 2.165287 3.482331 10 H 3.689072 3.176671 2.152401 1.094968 2.192793 11 H 3.095946 3.591294 3.281107 2.197533 1.105475 12 H 2.146144 3.410370 3.773395 3.466833 2.172809 13 H 3.408182 3.868416 3.298980 2.163866 1.130167 14 H 3.773660 3.337359 2.118144 1.224438 2.222086 15 C 4.408420 4.544205 3.832705 3.327468 3.203562 16 C 2.585880 2.974329 2.970592 3.209041 2.900929 17 C 2.980588 2.665414 2.200000 2.688367 3.079777 18 H 4.664360 4.881967 4.076272 3.170134 2.869131 19 H 2.674028 3.334416 3.708762 4.106583 3.621257 20 H 3.449291 2.739946 2.297380 3.193140 3.902423 21 H 5.352332 5.432641 4.719456 4.331546 4.298030 22 O 3.967683 3.659390 2.727168 2.521131 3.037837 23 O 3.671968 4.183423 3.912871 3.650546 3.091582 6 7 8 9 10 6 C 0.000000 7 H 2.154768 0.000000 8 H 3.372560 2.489522 0.000000 9 H 3.781258 4.281816 2.500061 0.000000 10 H 3.362750 4.736351 4.034373 2.499214 0.000000 11 H 2.165831 3.956293 4.618137 4.200970 2.388032 12 H 1.094193 2.516539 4.300148 4.869109 4.261252 13 H 2.177116 4.321212 4.942580 4.164906 2.832812 14 H 3.221729 4.835988 4.239785 2.438679 1.859709 15 C 3.537313 5.218701 5.416284 4.351242 4.240681 16 C 2.201865 3.154987 3.704189 3.753946 4.302562 17 C 2.867217 3.747756 3.314172 2.663289 3.720282 18 H 3.584620 5.545948 5.858814 4.650605 3.912146 19 H 2.527358 2.861385 3.886566 4.517347 5.180836 20 H 3.677139 4.128332 3.077447 2.351993 4.088991 21 H 4.554920 6.092739 6.215279 5.096157 5.210919 22 O 3.451245 4.878963 4.441609 3.020610 3.417148 23 O 2.807996 4.272248 5.022449 4.668064 4.689062 11 12 13 14 15 11 H 0.000000 12 H 2.530970 0.000000 13 H 1.739519 2.469541 0.000000 14 H 3.036868 4.072243 2.277728 0.000000 15 C 4.170831 3.884158 2.528676 2.546995 0.000000 16 C 3.939100 2.648025 2.939307 3.164673 2.298392 17 C 4.173103 3.654550 3.233929 2.403816 2.299229 18 H 3.642494 3.848368 1.935227 2.430495 1.104780 19 H 4.550018 2.687008 3.724934 4.204290 3.200116 20 H 4.952909 4.544707 4.185073 2.913107 3.173904 21 H 5.254904 4.835599 3.582508 3.419755 1.094533 22 O 4.079643 4.162621 2.813240 1.630094 1.445388 23 O 4.053495 2.906610 2.597338 3.313811 1.443346 16 17 18 19 20 16 C 0.000000 17 C 1.393005 0.000000 18 H 3.011426 3.072701 0.000000 19 H 1.069682 2.288535 3.913821 0.000000 20 H 2.298459 1.057414 3.980815 2.964451 0.000000 21 H 2.995120 2.931180 1.872610 3.747797 3.613625 22 O 2.288203 1.435668 2.053381 3.331312 2.056333 23 O 1.400013 2.269667 2.078833 1.990235 3.264206 21 22 23 21 H 0.000000 22 O 2.086404 0.000000 23 O 2.066064 2.317039 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 -1.854624 1.139017 -0.205633 2 6 0 -2.080252 -0.114543 -0.871245 3 6 0 -1.317332 -1.168205 -0.461752 4 6 0 -0.744420 -1.328430 0.900964 5 6 0 -0.565252 -0.020441 1.643014 6 6 0 -0.898964 1.176150 0.772634 7 1 0 -2.317595 2.032197 -0.604934 8 1 0 -2.710031 -0.144721 -1.747187 9 1 0 -1.368877 -2.123109 -1.013978 10 1 0 -1.274787 -2.089106 1.483232 11 1 0 -1.133490 0.022082 2.590311 12 1 0 -0.632719 2.117704 1.262378 13 1 0 0.503519 0.053896 2.002846 14 1 0 0.367160 -1.784400 0.664892 15 6 0 2.319650 -0.199355 0.261658 16 6 0 0.666656 1.021432 -0.767856 17 6 0 0.557188 -0.294384 -1.211826 18 1 0 2.260155 -0.418977 1.342753 19 1 0 0.485611 1.992776 -1.177651 20 1 0 0.273112 -0.822019 -2.083047 21 1 0 3.308705 -0.270760 -0.201671 22 8 0 1.408357 -1.110512 -0.392930 23 8 0 1.809560 1.131386 0.033218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8969663 1.1397561 1.0597554 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 386.0000168328 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998130 -0.051998 0.027324 0.016943 Ang= -7.01 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) = 0.160330705348E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.009085544 -0.001932599 0.001973478 2 6 -0.014566942 -0.002359450 0.001736652 3 6 0.025578283 -0.006211318 0.021975030 4 6 0.012497003 0.021059550 -0.023263212 5 6 -0.010545502 0.005336563 -0.011409481 6 6 -0.014474424 0.003845666 0.022675398 7 1 -0.001370142 -0.000515444 0.000366603 8 1 0.001208612 -0.001276455 -0.000016574 9 1 -0.003824367 -0.001033740 -0.002073859 10 1 0.000319085 -0.000664028 0.002022615 11 1 0.001860243 -0.005316667 0.002314485 12 1 0.000883911 -0.001875852 -0.005102637 13 1 0.000882807 -0.007280768 0.003509814 14 1 -0.004606149 -0.008854493 0.042314193 15 6 -0.000725022 0.011735385 0.003024379 16 6 0.020951306 0.004117790 -0.021771596 17 6 -0.014340277 0.007504906 -0.010232607 18 1 -0.000753997 0.000168196 -0.002582771 19 1 0.002202844 -0.007083530 0.005731925 20 1 0.001087726 -0.006654829 -0.000678503 21 1 -0.000653511 0.000915493 -0.001707057 22 8 -0.000964308 -0.010872241 -0.030905335 23 8 -0.009732724 0.007247866 0.002099059 ------------------------------------------------------------------- Cartesian Forces: Max 0.042314193 RMS 0.011102091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021863010 RMS 0.005391134 Search for a local minimum. Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.93D-02 DEPred=-2.12D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-01 DXNew= 1.2000D+00 2.2906D+00 Trust test= 9.11D-01 RLast= 7.64D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.01424 0.01994 0.02100 0.02181 Eigenvalues --- 0.02206 0.02240 0.02252 0.02364 0.02673 Eigenvalues --- 0.02872 0.03296 0.04081 0.04886 0.05543 Eigenvalues --- 0.06242 0.06784 0.07435 0.07627 0.08933 Eigenvalues --- 0.09216 0.10297 0.10421 0.10997 0.11776 Eigenvalues --- 0.12261 0.13846 0.14824 0.15140 0.15705 Eigenvalues --- 0.15813 0.18230 0.19529 0.20668 0.20897 Eigenvalues --- 0.22580 0.23843 0.28177 0.28576 0.30531 Eigenvalues --- 0.31898 0.32039 0.33653 0.33722 0.33725 Eigenvalues --- 0.33774 0.34689 0.34728 0.35501 0.36903 Eigenvalues --- 0.37255 0.37470 0.37691 0.41272 0.41836 Eigenvalues --- 0.45513 0.46263 0.46522 0.49880 0.63736 Eigenvalues --- 0.916051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70077815D-02 EMin= 3.59986553D-03 Quartic linear search produced a step of 0.25713. Iteration 1 RMS(Cart)= 0.08075539 RMS(Int)= 0.00380443 Iteration 2 RMS(Cart)= 0.00525824 RMS(Int)= 0.00104041 Iteration 3 RMS(Cart)= 0.00001823 RMS(Int)= 0.00104033 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104033 Iteration 1 RMS(Cart)= 0.00013457 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00002565 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71579 -0.00395 0.00361 -0.01554 -0.01200 2.70380 R2 2.58532 0.00256 0.00303 0.00279 0.00577 2.59108 R3 2.04541 0.00113 -0.00137 0.00116 -0.00021 2.04520 R4 2.57720 0.00933 -0.00041 0.00690 0.00649 2.58368 R5 2.03951 0.00169 -0.00183 0.00065 -0.00118 2.03833 R6 2.80985 0.00980 0.00807 0.02883 0.03699 2.84684 R7 2.08680 -0.00352 0.00217 -0.01017 -0.00799 2.07881 R8 4.15740 0.02045 0.00000 0.00000 0.00000 4.15740 R9 2.86190 0.01375 -0.00437 0.01247 0.00803 2.86994 R10 2.06919 0.00156 -0.00051 0.00086 0.00034 2.06953 R11 2.31385 -0.01790 -0.03991 -0.12975 -0.16962 2.14423 R12 2.86638 -0.00027 0.00130 -0.00367 -0.00234 2.86404 R13 2.08904 0.00032 -0.00008 -0.00026 -0.00034 2.08871 R14 2.13571 -0.00779 0.00741 -0.00333 0.00408 2.13978 R15 2.06773 -0.00079 0.00046 -0.00393 -0.00347 2.06426 R16 4.16092 0.01466 0.00000 0.00000 0.00000 4.16092 R17 3.08043 0.02186 0.08116 0.15609 0.23743 3.31786 R18 2.08773 -0.00146 0.00217 -0.00308 -0.00091 2.08682 R19 2.06837 0.00184 0.00278 0.00543 0.00822 2.07658 R20 2.73139 0.00697 0.00195 0.01916 0.02173 2.75311 R21 2.72753 0.00339 0.00511 0.00338 0.00826 2.73578 R22 2.63240 -0.01242 0.00246 -0.00620 -0.00391 2.62849 R23 2.02141 0.00247 0.00020 0.00744 0.00764 2.02905 R24 2.64564 0.01241 0.00038 0.01859 0.01820 2.66384 R25 1.99822 0.00437 -0.00277 0.00995 0.00718 2.00540 R26 2.71302 -0.00591 0.00808 0.00487 0.01359 2.72661 A1 2.05389 0.00310 0.00095 0.00554 0.00440 2.05829 A2 2.07348 -0.00067 -0.00355 -0.00392 -0.00708 2.06639 A3 2.14145 -0.00241 0.00082 -0.00710 -0.00587 2.13558 A4 2.03422 0.00575 -0.00349 0.01937 0.01414 2.04836 A5 2.08507 -0.00241 -0.00162 -0.00855 -0.00946 2.07560 A6 2.15139 -0.00328 0.00335 -0.00902 -0.00502 2.14637 A7 2.18215 -0.00540 -0.01268 -0.03230 -0.04646 2.13569 A8 2.08497 0.00131 0.00904 0.00722 0.01630 2.10127 A9 1.96396 0.00409 -0.00088 0.01796 0.01718 1.98114 A10 1.98403 -0.00553 0.00466 -0.00873 -0.00537 1.97865 A11 1.95582 -0.00072 0.00304 -0.00570 -0.00295 1.95287 A12 1.78567 0.00643 -0.01554 0.00551 -0.00936 1.77631 A13 1.97876 0.00205 0.00765 -0.00063 0.00754 1.98630 A14 1.88461 0.00214 -0.00693 0.03979 0.03245 1.91706 A15 1.85829 -0.00368 0.00478 -0.02855 -0.02381 1.83448 A16 1.95427 0.00706 -0.00498 0.01902 0.01194 1.96621 A17 1.97390 -0.00257 0.00352 -0.02359 -0.02003 1.95388 A18 1.90148 -0.00062 -0.00115 0.00967 0.00878 1.91026 A19 1.92653 -0.00545 0.00084 -0.04334 -0.04209 1.88444 A20 1.91650 -0.00160 0.00334 0.01446 0.01806 1.93456 A21 1.78312 0.00273 -0.00109 0.02610 0.02515 1.80827 A22 2.14431 -0.00508 -0.01121 -0.02865 -0.04194 2.10237 A23 2.10991 -0.00026 0.00704 0.00900 0.01629 2.12620 A24 1.94815 0.00547 -0.00454 0.02635 0.02222 1.97038 A25 2.15439 0.00514 0.01465 0.05023 0.06436 2.21875 A26 2.03748 -0.00167 0.01239 0.01824 0.03075 2.06823 A27 1.85866 0.00355 -0.00696 -0.00078 -0.00820 1.85045 A28 1.89561 -0.00012 0.00609 -0.00123 0.00448 1.90009 A29 1.91441 0.00175 -0.00045 0.00156 0.00104 1.91544 A30 1.88862 0.00291 -0.01439 -0.02398 -0.03844 1.85018 A31 1.86159 -0.00714 0.00300 0.00603 0.01003 1.87162 A32 2.37799 -0.00668 0.00358 -0.00913 -0.00675 2.37124 A33 1.89727 0.00609 -0.00389 0.03182 0.02645 1.92372 A34 1.86090 0.00324 -0.01095 0.02536 0.01370 1.87461 A35 2.42651 -0.00322 0.00946 -0.01069 -0.00333 2.42318 A36 1.88450 -0.00288 0.00513 -0.00684 -0.00146 1.88304 A37 1.92365 0.00646 -0.02112 0.00453 -0.01791 1.90574 A38 1.94919 -0.00418 -0.00643 -0.05030 -0.06083 1.88836 A39 1.79924 -0.00915 -0.00237 -0.12613 -0.13144 1.66780 A40 1.84810 0.00857 -0.00778 0.01570 0.00445 1.85255 A41 1.88247 -0.00386 0.00108 -0.01639 -0.01592 1.86655 D1 0.00380 0.00018 -0.00043 0.03135 0.03067 0.03447 D2 -2.97411 0.00013 0.01310 0.02051 0.03339 -2.94071 D3 2.96905 0.00005 -0.01301 -0.00276 -0.01584 2.95322 D4 -0.00885 0.00000 0.00053 -0.01359 -0.01311 -0.02196 D5 -0.53521 0.00046 -0.03786 -0.04511 -0.08317 -0.61838 D6 3.06296 -0.00125 -0.01017 -0.06979 -0.07976 2.98320 D7 2.79008 0.00038 -0.02443 -0.00999 -0.03463 2.75545 D8 0.10507 -0.00134 0.00327 -0.03467 -0.03123 0.07385 D9 0.48641 -0.00029 0.03295 0.01392 0.04692 0.53334 D10 -3.02260 0.00064 0.01601 -0.00620 0.00985 -3.01275 D11 -2.82569 -0.00010 0.01849 0.02540 0.04373 -2.78196 D12 -0.05151 0.00083 0.00155 0.00528 0.00665 -0.04486 D13 -0.42101 0.00190 -0.02807 -0.04188 -0.06963 -0.49064 D14 1.85097 -0.00084 -0.01099 -0.05585 -0.06650 1.78447 D15 -2.44817 -0.00193 -0.01253 -0.08827 -0.09999 -2.54816 D16 3.06601 0.00138 -0.01376 -0.02185 -0.03583 3.03018 D17 -0.94520 -0.00136 0.00332 -0.03583 -0.03270 -0.97790 D18 1.03884 -0.00245 0.00178 -0.06824 -0.06619 0.97266 D19 -0.08950 -0.00047 -0.00787 0.02874 0.02079 -0.06871 D20 2.10044 -0.00416 -0.00793 -0.03317 -0.04133 2.05911 D21 -2.21281 -0.00263 -0.00800 -0.00851 -0.01660 -2.22941 D22 -2.34996 0.00376 -0.02268 0.04552 0.02301 -2.32696 D23 -0.16002 0.00007 -0.02274 -0.01640 -0.03911 -0.19913 D24 1.80991 0.00160 -0.02282 0.00827 -0.01438 1.79553 D25 1.87876 0.00570 -0.02869 0.05510 0.02638 1.90514 D26 -2.21449 0.00201 -0.02875 -0.00682 -0.03573 -2.25022 D27 -0.24456 0.00354 -0.02882 0.01785 -0.01100 -0.25555 D28 0.89393 0.00317 -0.03420 0.04545 0.01169 0.90563 D29 -1.20388 0.00530 -0.02773 0.03508 0.00823 -1.19565 D30 2.94882 0.00377 -0.03578 0.03007 -0.00476 2.94406 D31 0.56134 -0.00028 0.03993 0.01132 0.05093 0.61226 D32 -2.99941 0.00025 0.01670 0.03145 0.04821 -2.95120 D33 -1.65440 0.00198 0.03843 0.06194 0.10004 -1.55436 D34 1.06804 0.00250 0.01521 0.08207 0.09732 1.16536 D35 2.67600 0.00253 0.03749 0.04617 0.08344 2.75944 D36 -0.88475 0.00305 0.01426 0.06630 0.08073 -0.80402 D37 1.63110 0.00597 0.00818 -0.02538 -0.01192 1.61918 D38 -0.34564 0.00271 0.02154 0.04497 0.06192 -0.28372 D39 0.27936 0.00454 0.02538 0.10618 0.13149 0.41085 D40 2.22544 -0.00349 0.01489 -0.05636 -0.04114 2.18430 D41 2.49906 0.00598 0.03583 0.12929 0.16488 2.66394 D42 -1.83804 -0.00205 0.02534 -0.03324 -0.00775 -1.84580 D43 -1.74261 0.00637 0.02021 0.10510 0.12556 -1.61705 D44 0.20347 -0.00166 0.00973 -0.05743 -0.04708 0.15640 D45 -2.03330 0.00035 -0.00417 0.00677 0.00222 -2.03108 D46 2.02232 0.00055 -0.01429 0.00104 -0.01313 2.00919 D47 -0.03624 0.00080 -0.00783 0.00832 -0.00002 -0.03626 D48 0.00805 0.00326 0.00881 0.07545 0.08423 0.09228 D49 2.76698 0.00605 -0.02448 0.02722 0.00236 2.76935 D50 -2.47421 -0.00484 0.03828 -0.03594 0.00318 -2.47103 D51 0.28472 -0.00205 0.00500 -0.08416 -0.07868 0.20603 D52 -0.15292 0.00053 0.00225 0.04539 0.04800 -0.10493 D53 -2.83659 -0.00070 0.01849 -0.01701 0.00039 -2.83620 D54 1.74873 -0.00349 -0.02110 -0.01532 -0.03645 1.71228 D55 -0.30065 0.00172 -0.00931 0.09011 0.07947 -0.22119 D56 -1.65682 -0.00326 -0.04017 -0.05148 -0.09003 -1.74684 D57 2.57699 0.00194 -0.02838 0.05396 0.02589 2.60288 Item Value Threshold Converged? Maximum Force 0.020634 0.000450 NO RMS Force 0.004910 0.000300 NO Maximum Displacement 0.299718 0.001800 NO RMS Displacement 0.081162 0.001200 NO Predicted change in Energy=-1.077116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571591 0.482439 -0.626692 2 6 0 2.000677 0.466886 -0.694688 3 6 0 2.630370 1.652385 -0.954283 4 6 0 2.062191 2.978938 -0.521945 5 6 0 0.546998 2.980414 -0.418733 6 6 0 -0.069903 1.670363 -0.866169 7 1 0 0.047262 -0.463969 -0.600157 8 1 0 2.512540 -0.482559 -0.696711 9 1 0 3.714770 1.678168 -1.137422 10 1 0 2.566335 3.368235 0.368921 11 1 0 0.203290 3.184857 0.611677 12 1 0 -1.155332 1.727075 -0.975143 13 1 0 0.129260 3.847127 -1.015778 14 1 0 2.391161 3.658786 -1.368753 15 6 0 0.912170 4.062140 -3.478833 16 6 0 0.453811 1.864555 -2.996011 17 6 0 1.838296 1.997117 -2.977591 18 1 0 0.737286 4.850855 -2.725963 19 1 0 -0.242046 1.077478 -3.217777 20 1 0 2.698779 1.427673 -3.225525 21 1 0 0.962751 4.350279 -4.538058 22 8 0 2.150621 3.401374 -3.088780 23 8 0 -0.146913 3.079831 -3.382445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430787 0.000000 3 C 2.390535 1.367227 0.000000 4 C 2.909531 2.518735 1.506482 0.000000 5 C 2.506737 2.916702 2.528026 1.518705 0.000000 6 C 1.371141 2.401055 2.701770 2.525210 1.515585 7 H 1.082271 2.165931 3.358095 3.989945 3.485171 8 H 2.168734 1.078636 2.153651 3.495043 3.991593 9 H 3.401498 2.145072 1.100059 2.191309 3.499592 10 H 3.646651 3.141505 2.167743 1.095150 2.201937 11 H 2.995375 3.510634 3.269773 2.187010 1.105295 12 H 2.157036 3.409857 3.786496 3.482098 2.185950 13 H 3.415871 3.877025 3.328096 2.175740 1.132325 14 H 3.735060 3.285584 2.062681 1.134679 2.182582 15 C 4.589659 4.675699 3.890050 3.352472 3.266144 16 C 2.745504 3.105215 2.991835 3.154321 2.810015 17 C 3.070101 2.753112 2.200000 2.654110 3.030194 18 H 4.849480 4.994138 4.117381 3.180745 2.976250 19 H 2.780252 3.430541 3.701986 4.024000 3.475400 20 H 3.488887 2.795639 2.283356 3.181354 3.862544 21 H 5.514706 5.561432 4.785711 4.383892 4.360988 22 O 4.132239 3.790169 2.800929 2.602867 3.142923 23 O 3.854461 4.320146 3.955613 3.615630 3.045485 6 7 8 9 10 6 C 0.000000 7 H 2.154034 0.000000 8 H 3.366423 2.467238 0.000000 9 H 3.794389 4.281123 2.511638 0.000000 10 H 3.370158 4.687283 3.995883 2.538563 0.000000 11 H 2.133625 3.847963 4.527081 4.202375 2.382548 12 H 1.092359 2.527355 4.291072 4.873051 4.283773 13 H 2.190970 4.331860 4.952576 4.192262 2.843600 14 H 3.203631 4.804342 4.197274 2.393387 1.770484 15 C 3.675742 5.433277 5.563783 4.361204 4.245348 16 C 2.201865 3.365623 3.877382 3.758051 4.248126 17 C 2.864628 3.862245 3.435959 2.647472 3.689058 18 H 3.771725 5.765634 5.976177 4.631935 3.888687 19 H 2.431298 3.051507 4.046880 4.510554 5.098919 20 H 3.645690 4.183469 3.174677 2.335628 4.086975 21 H 4.661662 6.286666 6.365070 5.126218 5.254934 22 O 3.587078 5.055516 4.575797 3.037071 3.482759 23 O 2.885164 4.509695 5.193889 4.681601 4.638710 11 12 13 14 15 11 H 0.000000 12 H 2.547348 0.000000 13 H 1.758606 2.479203 0.000000 14 H 2.988894 4.057591 2.297011 0.000000 15 C 4.243161 3.999444 2.593418 2.608170 0.000000 16 C 3.849853 2.586918 2.820859 3.101702 2.296212 17 C 4.119080 3.611721 3.192499 2.378059 2.318032 18 H 3.768360 4.050354 2.074101 2.449153 1.104296 19 H 4.393643 2.507085 3.557756 4.125024 3.210697 20 H 4.902987 4.473034 4.164032 2.918920 3.193204 21 H 5.334300 4.905287 3.654357 3.544434 1.098881 22 O 4.187167 4.266153 2.929494 1.755738 1.456885 23 O 4.010821 2.939720 2.503223 3.291195 1.447715 16 17 18 19 20 16 C 0.000000 17 C 1.390938 0.000000 18 H 3.011855 3.069097 0.000000 19 H 1.073726 2.287192 3.929294 0.000000 20 H 2.298570 1.061211 3.976832 2.961612 0.000000 21 H 2.969134 2.956181 1.893436 3.729063 3.643921 22 O 2.291197 1.442860 2.056733 3.337962 2.052966 23 O 1.409644 2.297222 2.085498 2.011364 3.294270 21 22 23 21 H 0.000000 22 O 2.100443 0.000000 23 O 2.044709 2.338438 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 -2.006233 1.008703 -0.364079 2 6 0 -2.156311 -0.350026 -0.786550 3 6 0 -1.289316 -1.269649 -0.265089 4 6 0 -0.697420 -1.129129 1.113098 5 6 0 -0.571492 0.313615 1.570372 6 6 0 -0.982334 1.303614 0.498874 7 1 0 -2.558190 1.775696 -0.891695 8 1 0 -2.827603 -0.571930 -1.601155 9 1 0 -1.279350 -2.302431 -0.643760 10 1 0 -1.194170 -1.781258 1.839267 11 1 0 -1.178057 0.515681 2.471996 12 1 0 -0.717757 2.333727 0.748100 13 1 0 0.489627 0.509008 1.913894 14 1 0 0.334304 -1.578872 0.968966 15 6 0 2.392487 -0.135499 0.273909 16 6 0 0.688935 0.890661 -0.873912 17 6 0 0.573438 -0.472970 -1.122674 18 1 0 2.345865 -0.241182 1.372147 19 1 0 0.450013 1.793541 -1.403640 20 1 0 0.283951 -1.119195 -1.913091 21 1 0 3.373714 -0.194053 -0.217320 22 8 0 1.509487 -1.160538 -0.266573 23 8 0 1.836404 1.148707 -0.096852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9438972 1.0955699 1.0075159 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 383.9512976056 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996001 0.088270 -0.001652 -0.013685 Ang= 10.25 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) = 0.591378586381E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 0.002590140 -0.000419271 -0.007969179 2 6 -0.007738476 0.000918753 -0.001027699 3 6 0.015410911 -0.002597206 0.027170839 4 6 0.010549866 0.000545356 -0.012026856 5 6 -0.011082953 0.006462234 -0.006590296 6 6 -0.009610056 0.005697217 0.020914179 7 1 -0.001886021 -0.000946760 0.000831610 8 1 0.002149005 -0.002181930 -0.000419525 9 1 -0.004140480 -0.000534485 -0.001962115 10 1 -0.000753637 -0.002722255 0.004932899 11 1 0.001325575 -0.001586247 0.002793143 12 1 0.001124821 -0.001998630 -0.002273292 13 1 0.002220689 -0.009393494 0.004616953 14 1 -0.000022825 0.011196335 0.015051004 15 6 0.003128896 0.005399879 0.002828197 16 6 0.015936385 -0.001601528 -0.017555725 17 6 -0.015446754 0.014930404 -0.016461536 18 1 -0.000803730 0.000062714 -0.004259333 19 1 0.003069585 -0.004129775 0.004129784 20 1 -0.000416596 -0.006478122 0.000302746 21 1 0.001874602 0.002944381 0.001187462 22 8 -0.009172940 -0.012678500 -0.021853212 23 8 0.001693993 -0.000889070 0.007639953 ------------------------------------------------------------------- Cartesian Forces: Max 0.027170839 RMS 0.008465735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021178490 RMS 0.004475025 Search for a local minimum. Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.01D-02 DEPred=-1.08D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 2.0182D+00 1.7015D+00 Trust test= 9.39D-01 RLast= 5.67D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.01418 0.01627 0.02180 0.02219 Eigenvalues --- 0.02273 0.02302 0.02342 0.02409 0.02823 Eigenvalues --- 0.02934 0.03901 0.04183 0.04963 0.05600 Eigenvalues --- 0.06455 0.06923 0.07440 0.07686 0.09063 Eigenvalues --- 0.09215 0.10376 0.10505 0.10996 0.11781 Eigenvalues --- 0.12349 0.13944 0.14691 0.14904 0.15395 Eigenvalues --- 0.15608 0.15837 0.19373 0.20609 0.21845 Eigenvalues --- 0.22539 0.25107 0.28298 0.28633 0.31663 Eigenvalues --- 0.31855 0.31953 0.33634 0.33720 0.33722 Eigenvalues --- 0.33921 0.34587 0.34703 0.35899 0.36665 Eigenvalues --- 0.37045 0.37332 0.37567 0.40904 0.41758 Eigenvalues --- 0.45188 0.46264 0.46873 0.50133 0.59223 Eigenvalues --- 0.925191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08972933D-02 EMin= 3.47370417D-03 Quartic linear search produced a step of 0.11927. Iteration 1 RMS(Cart)= 0.04884815 RMS(Int)= 0.00205689 Iteration 2 RMS(Cart)= 0.00282015 RMS(Int)= 0.00073419 Iteration 3 RMS(Cart)= 0.00001356 RMS(Int)= 0.00073417 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00073417 Iteration 1 RMS(Cart)= 0.00026182 RMS(Int)= 0.00004499 Iteration 2 RMS(Cart)= 0.00003480 RMS(Int)= 0.00004752 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00004823 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00004834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70380 0.00155 -0.00143 -0.00324 -0.00483 2.69897 R2 2.59108 0.00092 0.00069 -0.00655 -0.00576 2.58533 R3 2.04520 0.00176 -0.00003 0.00343 0.00340 2.04860 R4 2.58368 0.00429 0.00077 0.00180 0.00232 2.58601 R5 2.03833 0.00294 -0.00014 0.00646 0.00632 2.04464 R6 2.84684 0.00017 0.00441 0.01799 0.02244 2.86928 R7 2.07881 -0.00377 -0.00095 -0.01730 -0.01825 2.06056 R8 4.15740 0.01225 0.00000 0.00000 0.00000 4.15740 R9 2.86994 0.01094 0.00096 0.03717 0.03785 2.90778 R10 2.06953 0.00270 0.00004 0.00928 0.00933 2.07886 R11 2.14423 0.00828 -0.02023 -0.00857 -0.02912 2.11511 R12 2.86404 -0.00334 -0.00028 0.00401 0.00396 2.86800 R13 2.08871 0.00190 -0.00004 0.00927 0.00923 2.09793 R14 2.13978 -0.01044 0.00049 -0.02370 -0.02321 2.11657 R15 2.06426 -0.00099 -0.00041 -0.00656 -0.00697 2.05729 R16 4.16092 0.01218 0.00000 0.00000 0.00000 4.16092 R17 3.31786 0.02118 0.02832 0.16751 0.19564 3.51350 R18 2.08682 -0.00273 -0.00011 -0.01607 -0.01618 2.07064 R19 2.07658 -0.00029 0.00098 -0.00551 -0.00453 2.07205 R20 2.75311 -0.00339 0.00259 -0.02706 -0.02378 2.72933 R21 2.73578 0.00447 0.00098 0.00018 0.00115 2.73693 R22 2.62849 -0.01764 -0.00047 -0.02393 -0.02445 2.60404 R23 2.02905 0.00018 0.00091 0.00178 0.00269 2.03174 R24 2.66384 0.00269 0.00217 0.00043 0.00190 2.66574 R25 2.00540 0.00307 0.00086 0.00938 0.01023 2.01563 R26 2.72661 -0.00649 0.00162 -0.02554 -0.02338 2.70323 A1 2.05829 0.00207 0.00052 0.00996 0.01025 2.06854 A2 2.06639 0.00047 -0.00084 0.00402 0.00305 2.06944 A3 2.13558 -0.00199 -0.00070 -0.00711 -0.00793 2.12765 A4 2.04836 0.00197 0.00169 0.01064 0.01186 2.06022 A5 2.07560 -0.00004 -0.00113 -0.00164 -0.00258 2.07302 A6 2.14637 -0.00200 -0.00060 -0.01061 -0.01102 2.13535 A7 2.13569 -0.00084 -0.00554 0.00576 0.00003 2.13572 A8 2.10127 0.00095 0.00194 0.00632 0.00788 2.10914 A9 1.98114 0.00129 0.00205 0.00639 0.00789 1.98903 A10 1.97865 -0.00209 -0.00064 -0.01163 -0.01248 1.96617 A11 1.95287 -0.00017 -0.00035 -0.01822 -0.02054 1.93233 A12 1.77631 0.00624 -0.00112 0.06167 0.06122 1.83753 A13 1.98630 -0.00211 0.00090 -0.02589 -0.02474 1.96155 A14 1.91706 -0.00335 0.00387 -0.02085 -0.01851 1.89855 A15 1.83448 0.00266 -0.00284 0.02778 0.02546 1.85994 A16 1.96621 0.00327 0.00142 0.00795 0.00857 1.97479 A17 1.95388 -0.00241 -0.00239 -0.02061 -0.02270 1.93118 A18 1.91026 0.00092 0.00105 0.01057 0.01160 1.92185 A19 1.88444 -0.00062 -0.00502 -0.00960 -0.01441 1.87004 A20 1.93456 -0.00284 0.00215 -0.00551 -0.00342 1.93115 A21 1.80827 0.00140 0.00300 0.01733 0.02040 1.82867 A22 2.10237 -0.00156 -0.00500 -0.00095 -0.00628 2.09608 A23 2.12620 -0.00144 0.00194 -0.00752 -0.00581 2.12040 A24 1.97038 0.00374 0.00265 0.02198 0.02461 1.99498 A25 2.21875 -0.00309 0.00768 -0.02202 -0.01739 2.20136 A26 2.06823 -0.00297 0.00367 -0.01109 -0.00744 2.06079 A27 1.85045 0.00359 -0.00098 0.01683 0.01581 1.86627 A28 1.90009 0.00194 0.00053 0.00344 0.00374 1.90383 A29 1.91544 0.00102 0.00012 -0.00817 -0.00801 1.90744 A30 1.85018 0.00448 -0.00458 0.02203 0.01752 1.86771 A31 1.87162 -0.00912 0.00120 -0.02608 -0.02462 1.84700 A32 2.37124 -0.00319 -0.00081 -0.00158 -0.00292 2.36832 A33 1.92372 -0.00158 0.00315 -0.00606 -0.00519 1.91853 A34 1.87461 0.00629 0.00163 0.03818 0.03978 1.91439 A35 2.42318 -0.00522 -0.00040 -0.03275 -0.03329 2.38990 A36 1.88304 0.00353 -0.00017 0.00436 0.00356 1.88660 A37 1.90574 0.00276 -0.00214 0.01067 0.00759 1.91333 A38 1.88836 -0.00617 -0.00726 -0.08528 -0.09325 1.79511 A39 1.66780 0.00030 -0.01568 -0.02740 -0.04347 1.62433 A40 1.85255 0.00498 0.00053 0.02794 0.02649 1.87903 A41 1.86655 0.00227 -0.00190 0.01565 0.01217 1.87872 D1 0.03447 -0.00201 0.00366 -0.02893 -0.02558 0.00888 D2 -2.94071 -0.00134 0.00398 -0.01754 -0.01362 -2.95434 D3 2.95322 0.00037 -0.00189 0.00302 0.00100 2.95422 D4 -0.02196 0.00103 -0.00156 0.01440 0.01296 -0.00900 D5 -0.61838 0.00410 -0.00992 0.03330 0.02311 -0.59527 D6 2.98320 0.00124 -0.00951 -0.00712 -0.01644 2.96676 D7 2.75545 0.00126 -0.00413 -0.00161 -0.00599 2.74946 D8 0.07385 -0.00159 -0.00372 -0.04204 -0.04555 0.02830 D9 0.53334 -0.00208 0.00560 -0.01265 -0.00697 0.52637 D10 -3.01275 0.00238 0.00117 0.04374 0.04526 -2.96749 D11 -2.78196 -0.00255 0.00522 -0.02350 -0.01840 -2.80036 D12 -0.04486 0.00191 0.00079 0.03290 0.03383 -0.01104 D13 -0.49064 0.00538 -0.00831 0.05680 0.04801 -0.44263 D14 1.78447 0.00039 -0.00793 -0.00665 -0.01395 1.77052 D15 -2.54816 0.00658 -0.01193 0.04994 0.03902 -2.50914 D16 3.03018 0.00124 -0.00427 0.00393 -0.00109 3.02909 D17 -0.97790 -0.00376 -0.00390 -0.05952 -0.06304 -1.04094 D18 0.97266 0.00243 -0.00789 -0.00292 -0.01007 0.96258 D19 -0.06871 -0.00317 0.00248 -0.04756 -0.04519 -0.11390 D20 2.05911 -0.00337 -0.00493 -0.06959 -0.07433 1.98478 D21 -2.22941 -0.00249 -0.00198 -0.05384 -0.05566 -2.28506 D22 -2.32696 0.00095 0.00274 0.01311 0.01558 -2.31138 D23 -0.19913 0.00075 -0.00466 -0.00892 -0.01356 -0.21269 D24 1.79553 0.00163 -0.00171 0.00682 0.00512 1.80065 D25 1.90514 0.00123 0.00315 0.00874 0.01135 1.91649 D26 -2.25022 0.00103 -0.00426 -0.01329 -0.01779 -2.26801 D27 -0.25555 0.00192 -0.00131 0.00246 0.00088 -0.25467 D28 0.90563 -0.00468 0.00139 -0.09643 -0.09408 0.81155 D29 -1.19565 -0.00413 0.00098 -0.10687 -0.10418 -1.29983 D30 2.94406 -0.00134 -0.00057 -0.08105 -0.07938 2.86468 D31 0.61226 -0.00123 0.00607 0.00700 0.01350 0.62576 D32 -2.95120 0.00025 0.00575 0.03736 0.04352 -2.90768 D33 -1.55436 0.00009 0.01193 0.03489 0.04691 -1.50745 D34 1.16536 0.00157 0.01161 0.06525 0.07693 1.24230 D35 2.75944 0.00023 0.00995 0.02244 0.03241 2.79185 D36 -0.80402 0.00171 0.00963 0.05280 0.06243 -0.74159 D37 1.61918 -0.00651 -0.00142 0.07226 0.07420 1.69338 D38 -0.28372 -0.01065 0.00739 0.07113 0.07651 -0.20721 D39 0.41085 -0.00034 0.01568 0.05373 0.07003 0.48088 D40 2.18430 -0.00028 -0.00491 0.00329 -0.00202 2.18228 D41 2.66394 -0.00088 0.01967 0.04615 0.06635 2.73029 D42 -1.84580 -0.00082 -0.00092 -0.00429 -0.00569 -1.85149 D43 -1.61705 0.00000 0.01498 0.05391 0.06991 -1.54714 D44 0.15640 0.00006 -0.00562 0.00347 -0.00213 0.15426 D45 -2.03108 -0.00129 0.00026 -0.06390 -0.06357 -2.09465 D46 2.00919 -0.00183 -0.00157 -0.06705 -0.06864 1.94055 D47 -0.03626 -0.00083 0.00000 -0.05599 -0.05601 -0.09227 D48 0.09228 -0.00009 0.01005 0.03906 0.04823 0.14051 D49 2.76935 0.00483 0.00028 -0.00944 -0.00894 2.76041 D50 -2.47103 -0.00585 0.00038 -0.04452 -0.04439 -2.51542 D51 0.20603 -0.00093 -0.00938 -0.09302 -0.10156 0.10447 D52 -0.10493 0.00121 0.00572 0.09263 0.09860 -0.00633 D53 -2.83620 -0.00035 0.00005 0.04285 0.04188 -2.79432 D54 1.71228 -0.00625 -0.00435 -0.04458 -0.04973 1.66255 D55 -0.22119 -0.00086 0.00948 0.04957 0.05939 -0.16179 D56 -1.74684 -0.00530 -0.01074 -0.08993 -0.10187 -1.84871 D57 2.60288 0.00009 0.00309 0.00422 0.00725 2.61013 Item Value Threshold Converged? Maximum Force 0.020434 0.000450 NO RMS Force 0.004222 0.000300 NO Maximum Displacement 0.200073 0.001800 NO RMS Displacement 0.048716 0.001200 NO Predicted change in Energy=-6.635853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545349 0.498100 -0.651192 2 6 0 1.972536 0.476456 -0.701361 3 6 0 2.625360 1.652733 -0.952086 4 6 0 2.063546 2.999569 -0.532801 5 6 0 0.530611 2.986897 -0.399955 6 6 0 -0.097847 1.686351 -0.865766 7 1 0 0.012945 -0.445999 -0.630355 8 1 0 2.479006 -0.479638 -0.708506 9 1 0 3.695614 1.664757 -1.160380 10 1 0 2.560226 3.361359 0.379670 11 1 0 0.228070 3.136184 0.657720 12 1 0 -1.177375 1.732734 -0.998690 13 1 0 0.089211 3.857687 -0.948938 14 1 0 2.348321 3.706213 -1.352753 15 6 0 0.918656 4.058634 -3.490360 16 6 0 0.517682 1.845388 -2.973856 17 6 0 1.885865 2.008427 -2.993318 18 1 0 0.794951 4.868960 -2.763239 19 1 0 -0.162757 1.031551 -3.148828 20 1 0 2.735324 1.431371 -3.281621 21 1 0 0.902236 4.314881 -4.556353 22 8 0 2.164969 3.399306 -3.177323 23 8 0 -0.116534 3.068525 -3.276571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428232 0.000000 3 C 2.397950 1.368455 0.000000 4 C 2.928530 2.530374 1.518355 0.000000 5 C 2.501490 2.910723 2.544173 1.538733 0.000000 6 C 1.368096 2.403614 2.724783 2.550888 1.517682 7 H 1.084071 2.167016 3.366437 4.010788 3.479344 8 H 2.167553 1.081979 2.151222 3.508327 3.988522 9 H 3.397725 2.142839 1.090401 2.199824 3.513338 10 H 3.649748 3.136347 2.167307 1.100085 2.206213 11 H 2.961993 3.458961 3.246398 2.192026 1.110178 12 H 2.147756 3.404200 3.803862 3.510768 2.201959 13 H 3.403461 3.878264 3.360638 2.192610 1.120041 14 H 3.746316 3.316150 2.110466 1.119269 2.174697 15 C 4.569205 4.660598 3.891534 3.343583 3.293903 16 C 2.685278 3.025691 2.926940 3.111363 2.815701 17 C 3.092511 2.758172 2.200000 2.658585 3.085392 18 H 4.860809 4.993209 4.120048 3.174714 3.032680 19 H 2.650315 3.295103 3.603491 3.958929 3.443899 20 H 3.547696 2.855075 2.342612 3.235204 3.947711 21 H 5.472245 5.544367 4.800722 4.389494 4.379188 22 O 4.173908 3.835423 2.866035 2.676485 3.248842 23 O 3.733335 4.208888 3.863377 3.505107 2.949640 6 7 8 9 10 6 C 0.000000 7 H 2.148164 0.000000 8 H 3.369928 2.467528 0.000000 9 H 3.804946 4.277648 2.506543 0.000000 10 H 3.379662 4.690923 3.992991 2.557209 0.000000 11 H 2.128203 3.812800 4.472969 4.182636 2.359442 12 H 1.088669 2.509862 4.283447 4.876145 4.303714 13 H 2.180965 4.316135 4.957955 4.226085 2.849116 14 H 3.209476 4.818371 4.237154 2.453517 1.779078 15 C 3.680964 5.412176 5.547009 4.344070 4.261230 16 C 2.201866 3.316204 3.792670 3.663410 4.209073 17 C 2.926657 3.887882 3.429671 2.598646 3.696246 18 H 3.811364 5.780097 5.972057 4.609763 3.907293 19 H 2.375994 2.925189 3.900997 4.386560 5.029209 20 H 3.732055 4.238523 3.215366 2.340147 4.142532 21 H 4.640018 6.234603 6.346616 5.134077 5.293625 22 O 3.660307 5.089658 4.608675 3.069135 3.579088 23 O 2.778980 4.401261 5.091291 4.580535 4.540803 11 12 13 14 15 11 H 0.000000 12 H 2.586241 0.000000 13 H 1.766692 2.474296 0.000000 14 H 2.976978 4.055922 2.299911 0.000000 15 C 4.305159 4.001446 2.680893 2.595671 0.000000 16 C 3.865019 2.605223 2.886733 3.072765 2.307816 17 C 4.165357 3.665785 3.290474 2.405784 2.320753 18 H 3.876445 4.103610 2.193725 2.398835 1.095736 19 H 4.367154 2.478749 3.590272 4.084754 3.232542 20 H 4.971028 4.540023 4.281395 3.007526 3.200994 21 H 5.387985 4.863047 3.726054 3.567169 1.096482 22 O 4.304458 4.323790 3.079705 1.859265 1.444299 23 O 3.949933 2.845779 2.466370 3.191117 1.448323 16 17 18 19 20 16 C 0.000000 17 C 1.378000 0.000000 18 H 3.043555 3.070127 0.000000 19 H 1.075149 2.274934 3.973864 0.000000 20 H 2.276854 1.066627 3.981305 2.928544 0.000000 21 H 2.958137 2.954714 1.879833 3.727679 3.646886 22 O 2.273678 1.430490 2.051413 3.320450 2.051573 23 O 1.410649 2.283340 2.082278 2.041499 3.288373 21 22 23 21 H 0.000000 22 O 2.081945 0.000000 23 O 2.056487 2.307492 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 -2.007010 0.923518 -0.474363 2 6 0 -2.123115 -0.472740 -0.751548 3 6 0 -1.243819 -1.325147 -0.140884 4 6 0 -0.646601 -1.035713 1.224752 5 6 0 -0.605062 0.468382 1.546736 6 6 0 -1.020022 1.340744 0.376202 7 1 0 -2.574395 1.621196 -1.079779 8 1 0 -2.779117 -0.792368 -1.550409 9 1 0 -1.182706 -2.372501 -0.438021 10 1 0 -1.159663 -1.617233 2.005001 11 1 0 -1.286066 0.707088 2.390388 12 1 0 -0.782744 2.396263 0.497772 13 1 0 0.413912 0.756092 1.911982 14 1 0 0.402447 -1.422868 1.176053 15 6 0 2.398161 -0.022103 0.285835 16 6 0 0.628142 0.767855 -0.966767 17 6 0 0.612574 -0.605649 -1.076899 18 1 0 2.374388 -0.072241 1.380165 19 1 0 0.307924 1.592417 -1.577914 20 1 0 0.379597 -1.324396 -1.829773 21 1 0 3.376315 -0.022627 -0.209631 22 8 0 1.615076 -1.132802 -0.203170 23 8 0 1.703752 1.172340 -0.148607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9305694 1.1022624 1.0179290 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 384.1641170831 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998655 0.048804 0.002279 -0.017361 Ang= 5.94 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) = -0.976646688287E-03 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 0.000720571 -0.002881704 -0.002587398 2 6 -0.001736541 0.001762807 -0.001637745 3 6 0.006897504 0.004513659 0.023253368 4 6 -0.000910452 -0.007631438 -0.006925466 5 6 -0.003393980 0.000661284 -0.002317508 6 6 -0.003385057 0.006334159 0.022244626 7 1 -0.000966196 -0.000997072 0.000000333 8 1 0.001368209 -0.001114194 -0.000089606 9 1 0.000014780 -0.000023539 -0.000410174 10 1 -0.001078106 -0.002239932 0.001925348 11 1 0.001332634 -0.000745072 0.000182569 12 1 -0.000053485 0.000230271 -0.001939447 13 1 0.002106440 -0.005728911 0.002126478 14 1 0.002840762 0.008017509 0.009355647 15 6 -0.000282312 -0.000714999 0.001505336 16 6 0.002357439 0.001103059 -0.017716408 17 6 -0.007956796 0.006615387 -0.019484512 18 1 -0.001883681 0.002359707 -0.001223111 19 1 0.002493432 -0.000947933 0.001583221 20 1 0.000036645 -0.003919449 0.002862892 21 1 0.000617884 0.003006993 -0.000777776 22 8 0.006984438 -0.006468718 -0.011206623 23 8 -0.006124130 -0.001191876 0.001275955 ------------------------------------------------------------------- Cartesian Forces: Max 0.023253368 RMS 0.006194329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016618276 RMS 0.003091769 Search for a local minimum. Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.89D-03 DEPred=-6.64D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 2.8616D+00 1.3980D+00 Trust test= 1.04D+00 RLast= 4.66D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.01418 0.01778 0.02179 0.02212 Eigenvalues --- 0.02250 0.02298 0.02345 0.02479 0.02798 Eigenvalues --- 0.02888 0.03520 0.04052 0.04998 0.05448 Eigenvalues --- 0.06517 0.06982 0.07417 0.07627 0.08808 Eigenvalues --- 0.09058 0.10198 0.10375 0.10794 0.11708 Eigenvalues --- 0.12144 0.13150 0.14074 0.14919 0.15141 Eigenvalues --- 0.15666 0.15797 0.19469 0.20713 0.21809 Eigenvalues --- 0.23765 0.25303 0.28424 0.28471 0.31668 Eigenvalues --- 0.31879 0.32036 0.33649 0.33718 0.33727 Eigenvalues --- 0.33771 0.34286 0.34701 0.34911 0.36108 Eigenvalues --- 0.37124 0.37264 0.37535 0.41135 0.43384 Eigenvalues --- 0.45102 0.45654 0.46651 0.50113 0.62048 Eigenvalues --- 0.964161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.35753919D-03 EMin= 3.84023225D-03 Quartic linear search produced a step of 0.35821. Iteration 1 RMS(Cart)= 0.03868423 RMS(Int)= 0.00132661 Iteration 2 RMS(Cart)= 0.00158335 RMS(Int)= 0.00049901 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00049901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049901 Iteration 1 RMS(Cart)= 0.00014427 RMS(Int)= 0.00002523 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00002667 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00002708 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69897 0.00087 -0.00173 0.00235 0.00045 2.69942 R2 2.58533 0.00236 -0.00206 0.00643 0.00438 2.58971 R3 2.04860 0.00134 0.00122 0.00506 0.00627 2.05487 R4 2.58601 0.00063 0.00083 0.00226 0.00290 2.58891 R5 2.04464 0.00163 0.00226 0.00593 0.00819 2.05284 R6 2.86928 -0.00760 0.00804 -0.01369 -0.00564 2.86363 R7 2.06056 0.00009 -0.00654 -0.00205 -0.00859 2.05197 R8 4.15740 0.01662 0.00000 0.00000 0.00000 4.15740 R9 2.90778 -0.00121 0.01356 -0.00011 0.01339 2.92117 R10 2.07886 0.00037 0.00334 0.00175 0.00509 2.08395 R11 2.11511 0.00551 -0.01043 -0.00890 -0.01942 2.09569 R12 2.86800 -0.00567 0.00142 -0.01234 -0.01072 2.85728 R13 2.09793 -0.00029 0.00331 -0.00005 0.00326 2.10119 R14 2.11657 -0.00633 -0.00832 -0.01875 -0.02707 2.08950 R15 2.05729 0.00030 -0.00250 -0.00016 -0.00265 2.05463 R16 4.16092 0.01519 0.00000 0.00000 0.00000 4.16092 R17 3.51350 0.01386 0.07008 0.11586 0.18593 3.69943 R18 2.07064 0.00115 -0.00579 0.00230 -0.00350 2.06715 R19 2.07205 0.00145 -0.00162 0.00490 0.00327 2.07532 R20 2.72933 0.00670 -0.00852 0.02065 0.01238 2.74171 R21 2.73693 0.00442 0.00041 0.01222 0.01262 2.74955 R22 2.60404 0.00103 -0.00876 0.00041 -0.00830 2.59574 R23 2.03174 -0.00112 0.00096 -0.00505 -0.00409 2.02765 R24 2.66574 0.00091 0.00068 -0.00493 -0.00450 2.66124 R25 2.01563 0.00138 0.00367 0.00501 0.00868 2.02431 R26 2.70323 0.00082 -0.00837 -0.00355 -0.01173 2.69150 A1 2.06854 -0.00178 0.00367 -0.00518 -0.00171 2.06684 A2 2.06944 0.00138 0.00109 0.00526 0.00629 2.07573 A3 2.12765 0.00058 -0.00284 0.00178 -0.00112 2.12653 A4 2.06022 0.00027 0.00425 0.00864 0.01258 2.07279 A5 2.07302 0.00079 -0.00093 0.00129 0.00050 2.07352 A6 2.13535 -0.00094 -0.00395 -0.00869 -0.01250 2.12286 A7 2.13572 0.00056 0.00001 0.00520 0.00485 2.14057 A8 2.10914 -0.00034 0.00282 0.00291 0.00540 2.11454 A9 1.98903 0.00019 0.00283 -0.00182 0.00061 1.98964 A10 1.96617 0.00159 -0.00447 0.00342 -0.00170 1.96448 A11 1.93233 -0.00108 -0.00736 -0.01744 -0.02649 1.90585 A12 1.83753 -0.00228 0.02193 -0.00541 0.01676 1.85430 A13 1.96155 -0.00212 -0.00886 -0.02529 -0.03452 1.92704 A14 1.89855 0.00306 -0.00663 0.03443 0.02686 1.92541 A15 1.85994 0.00092 0.00912 0.01395 0.02384 1.88378 A16 1.97479 0.00034 0.00307 0.00501 0.00792 1.98271 A17 1.93118 -0.00096 -0.00813 -0.01543 -0.02351 1.90767 A18 1.92185 0.00043 0.00415 0.00021 0.00436 1.92622 A19 1.87004 0.00057 -0.00516 -0.00432 -0.00943 1.86060 A20 1.93115 -0.00111 -0.00122 -0.00353 -0.00493 1.92622 A21 1.82867 0.00074 0.00731 0.01874 0.02614 1.85481 A22 2.09608 0.00095 -0.00225 0.00978 0.00687 2.10296 A23 2.12040 -0.00037 -0.00208 0.00747 0.00439 2.12478 A24 1.99498 0.00013 0.00881 0.00402 0.01196 2.00694 A25 2.20136 -0.00208 -0.00623 -0.02784 -0.03524 2.16612 A26 2.06079 -0.00220 -0.00267 -0.02265 -0.02526 2.03553 A27 1.86627 0.00190 0.00566 0.01911 0.02466 1.89093 A28 1.90383 -0.00073 0.00134 -0.00747 -0.00648 1.89735 A29 1.90744 -0.00055 -0.00287 -0.00769 -0.01043 1.89701 A30 1.86771 0.00029 0.00628 0.00500 0.01144 1.87914 A31 1.84700 0.00169 -0.00882 0.01789 0.00900 1.85599 A32 2.36832 -0.00331 -0.00104 -0.01499 -0.01705 2.35128 A33 1.91853 0.00221 -0.00186 0.01394 0.01076 1.92929 A34 1.91439 0.00153 0.01425 0.01526 0.02920 1.94360 A35 2.38990 -0.00346 -0.01192 -0.01482 -0.02693 2.36297 A36 1.88660 0.00174 0.00127 0.00925 0.01039 1.89698 A37 1.91333 0.00246 0.00272 0.02167 0.02404 1.93737 A38 1.79511 0.00125 -0.03340 -0.02436 -0.05838 1.73673 A39 1.62433 0.00086 -0.01557 -0.02006 -0.03623 1.58810 A40 1.87903 -0.00296 0.00949 -0.01541 -0.00771 1.87132 A41 1.87872 -0.00266 0.00436 -0.01747 -0.01377 1.86496 D1 0.00888 -0.00068 -0.00916 -0.01377 -0.02301 -0.01412 D2 -2.95434 -0.00129 -0.00488 -0.02034 -0.02524 -2.97957 D3 2.95422 0.00041 0.00036 -0.00328 -0.00292 2.95130 D4 -0.00900 -0.00020 0.00464 -0.00985 -0.00515 -0.01415 D5 -0.59527 0.00242 0.00828 0.03476 0.04287 -0.55240 D6 2.96676 0.00039 -0.00589 -0.02563 -0.03147 2.93529 D7 2.74946 0.00120 -0.00215 0.02352 0.02129 2.77075 D8 0.02830 -0.00083 -0.01632 -0.03686 -0.05305 -0.02475 D9 0.52637 -0.00225 -0.00250 -0.02447 -0.02693 0.49944 D10 -2.96749 -0.00079 0.01621 -0.00310 0.01328 -2.95421 D11 -2.80036 -0.00143 -0.00659 -0.01648 -0.02313 -2.82349 D12 -0.01104 0.00003 0.01212 0.00489 0.01708 0.00605 D13 -0.44263 0.00260 0.01720 0.03795 0.05472 -0.38791 D14 1.77052 0.00015 -0.00500 -0.00722 -0.01184 1.75868 D15 -2.50914 -0.00053 0.01398 -0.00214 0.01217 -2.49696 D16 3.02909 0.00133 -0.00039 0.01716 0.01631 3.04540 D17 -1.04094 -0.00112 -0.02258 -0.02801 -0.05026 -1.09120 D18 0.96258 -0.00180 -0.00361 -0.02293 -0.02624 0.93634 D19 -0.11390 -0.00116 -0.01619 -0.01530 -0.03163 -0.14553 D20 1.98478 -0.00089 -0.02663 -0.02846 -0.05494 1.92985 D21 -2.28506 -0.00029 -0.01994 -0.01453 -0.03441 -2.31948 D22 -2.31138 0.00073 0.00558 0.02610 0.03117 -2.28021 D23 -0.21269 0.00100 -0.00486 0.01295 0.00786 -0.20483 D24 1.80065 0.00160 0.00183 0.02688 0.02838 1.82903 D25 1.91649 -0.00110 0.00407 0.00186 0.00576 1.92225 D26 -2.26801 -0.00083 -0.00637 -0.01129 -0.01755 -2.28555 D27 -0.25467 -0.00023 0.00032 0.00263 0.00298 -0.25169 D28 0.81155 0.00233 -0.03370 0.01588 -0.01690 0.79465 D29 -1.29983 0.00013 -0.03732 -0.00312 -0.03955 -1.33938 D30 2.86468 0.00043 -0.02843 -0.00016 -0.02768 2.83700 D31 0.62576 -0.00086 0.00483 -0.01607 -0.01117 0.61458 D32 -2.90768 0.00090 0.01559 0.04087 0.05675 -2.85093 D33 -1.50745 -0.00026 0.01681 0.00320 0.01989 -1.48756 D34 1.24230 0.00150 0.02756 0.06015 0.08781 1.33011 D35 2.79185 -0.00089 0.01161 -0.01478 -0.00332 2.78853 D36 -0.74159 0.00087 0.02236 0.04217 0.06461 -0.67699 D37 1.69338 0.00330 0.02658 -0.00306 0.02558 1.71896 D38 -0.20721 0.00597 0.02741 0.02137 0.04743 -0.15977 D39 0.48088 -0.00003 0.02508 -0.00925 0.01600 0.49688 D40 2.18228 0.00054 -0.00072 -0.04374 -0.04428 2.13800 D41 2.73029 -0.00185 0.02377 -0.02957 -0.00577 2.72452 D42 -1.85149 -0.00128 -0.00204 -0.06406 -0.06605 -1.91754 D43 -1.54714 -0.00089 0.02504 -0.01817 0.00715 -1.53999 D44 0.15426 -0.00032 -0.00076 -0.05266 -0.05313 0.10113 D45 -2.09465 -0.00237 -0.02277 0.02163 -0.00114 -2.09578 D46 1.94055 0.00068 -0.02459 0.05156 0.02693 1.96748 D47 -0.09227 0.00035 -0.02006 0.04939 0.02905 -0.06322 D48 0.14051 -0.00064 0.01728 -0.00804 0.00879 0.14930 D49 2.76041 0.00255 -0.00320 0.04288 0.03901 2.79941 D50 -2.51542 -0.00274 -0.01590 -0.05436 -0.07009 -2.58551 D51 0.10447 0.00045 -0.03638 -0.00343 -0.03987 0.06461 D52 -0.00633 -0.00035 0.03532 -0.02880 0.00672 0.00039 D53 -2.79432 -0.00037 0.01500 -0.05351 -0.04022 -2.83454 D54 1.66255 0.00139 -0.01781 0.00270 -0.01566 1.64689 D55 -0.16179 0.00018 0.02127 0.03748 0.05862 -0.10317 D56 -1.84871 0.00177 -0.03649 0.02789 -0.00893 -1.85764 D57 2.61013 0.00056 0.00260 0.06267 0.06535 2.67548 Item Value Threshold Converged? Maximum Force 0.012934 0.000450 NO RMS Force 0.002329 0.000300 NO Maximum Displacement 0.172072 0.001800 NO RMS Displacement 0.038860 0.001200 NO Predicted change in Energy=-2.792463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545189 0.499740 -0.685114 2 6 0 1.973073 0.495290 -0.725753 3 6 0 2.629990 1.677319 -0.945174 4 6 0 2.056996 3.019171 -0.535956 5 6 0 0.519739 2.984004 -0.377350 6 6 0 -0.108331 1.692795 -0.851144 7 1 0 0.015810 -0.450069 -0.691410 8 1 0 2.493069 -0.458213 -0.748446 9 1 0 3.695168 1.697466 -1.155118 10 1 0 2.533215 3.345482 0.403648 11 1 0 0.258772 3.088269 0.698453 12 1 0 -1.181596 1.738564 -1.018923 13 1 0 0.059891 3.847399 -0.892811 14 1 0 2.345717 3.735486 -1.331815 15 6 0 0.937097 4.049289 -3.521097 16 6 0 0.512879 1.860657 -2.956882 17 6 0 1.878704 2.003533 -2.987024 18 1 0 0.830278 4.872242 -2.808408 19 1 0 -0.162006 1.032620 -3.057772 20 1 0 2.706728 1.368412 -3.228909 21 1 0 0.904954 4.313568 -4.586554 22 8 0 2.189107 3.368779 -3.248430 23 8 0 -0.118477 3.078640 -3.274873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428469 0.000000 3 C 2.408468 1.369992 0.000000 4 C 2.941996 2.532398 1.515370 0.000000 5 C 2.503384 2.902975 2.546175 1.545818 0.000000 6 C 1.370414 2.404575 2.739978 2.558761 1.512010 7 H 1.087391 2.173882 3.379957 4.028179 3.485030 8 H 2.171617 1.086314 2.148941 3.511055 3.985048 9 H 3.402619 2.143640 1.085858 2.194053 3.513325 10 H 3.638117 3.116552 2.147429 1.102777 2.189682 11 H 2.949029 3.419171 3.211692 2.182236 1.111902 12 H 2.151256 3.403471 3.812791 3.515919 2.203923 13 H 3.389023 3.863265 3.364134 2.191287 1.105718 14 H 3.759012 3.317385 2.113375 1.108990 2.193154 15 C 4.560229 4.638761 3.889410 3.350580 3.345470 16 C 2.648409 2.995718 2.926216 3.096342 2.813528 17 C 3.055888 2.719752 2.200000 2.659144 3.101373 18 H 4.869130 4.980075 4.113166 3.178483 3.093853 19 H 2.532507 3.207117 3.560049 3.902552 3.384869 20 H 3.449310 2.750706 2.305810 3.224771 3.940108 21 H 5.467719 5.534068 4.815102 4.405679 4.430974 22 O 4.183831 3.829818 2.891436 2.738100 3.343343 23 O 3.714570 4.188829 3.865911 3.498269 2.968487 6 7 8 9 10 6 C 0.000000 7 H 2.152392 0.000000 8 H 3.377079 2.477929 0.000000 9 H 3.815629 4.285395 2.501475 0.000000 10 H 3.359113 4.684302 3.974548 2.548694 0.000000 11 H 2.117395 3.809275 4.434313 4.144741 2.307847 12 H 1.087264 2.516179 4.289773 4.878838 4.290188 13 H 2.161563 4.302411 4.947676 4.231578 2.837262 14 H 3.228929 4.832955 4.236643 2.450666 1.788600 15 C 3.711419 5.394453 5.515997 4.328496 4.294946 16 C 2.201865 3.273972 3.765037 3.660593 4.192806 17 C 2.933744 3.841925 3.383619 2.597902 3.704844 18 H 3.849774 5.785502 5.951645 4.584775 3.943133 19 H 2.303892 2.798152 3.821648 4.351999 4.959332 20 H 3.699128 4.121507 3.087865 2.320753 4.139369 21 H 4.674237 6.217311 6.326380 5.138485 5.337653 22 O 3.719425 5.083815 4.581286 3.073021 3.668327 23 O 2.791976 4.375397 5.070733 4.576558 4.542487 11 12 13 14 15 11 H 0.000000 12 H 2.616437 0.000000 13 H 1.774247 2.450383 0.000000 14 H 2.982653 4.065407 2.330290 0.000000 15 C 4.380444 4.011132 2.778154 2.622144 0.000000 16 C 3.864333 2.577176 2.900471 3.084659 2.299654 17 C 4.169362 3.648160 3.330714 2.440795 2.314514 18 H 3.975834 4.131565 2.305063 2.401895 1.093887 19 H 4.302554 2.386383 3.557988 4.071006 3.243915 20 H 4.937061 4.487774 4.313755 3.054887 3.225534 21 H 5.463535 4.869530 3.817746 3.606010 1.098214 22 O 4.402586 4.357745 3.211165 1.957655 1.450852 23 O 3.991206 2.831136 2.509387 3.206115 1.454999 16 17 18 19 20 16 C 0.000000 17 C 1.373609 0.000000 18 H 3.031902 3.059508 0.000000 19 H 1.072984 2.261012 3.973601 0.000000 20 H 2.264791 1.071219 3.996837 2.893386 0.000000 21 H 2.970913 2.973709 1.865341 3.773619 3.709923 22 O 2.273582 1.424282 2.073749 3.319898 2.066345 23 O 1.408265 2.286361 2.082002 2.057966 3.302844 21 22 23 21 H 0.000000 22 O 2.081406 0.000000 23 O 2.071948 2.325903 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 -1.988318 0.889517 -0.550494 2 6 0 -2.085319 -0.520125 -0.760314 3 6 0 -1.227887 -1.347733 -0.084480 4 6 0 -0.645920 -0.992785 1.268913 5 6 0 -0.655220 0.529474 1.537604 6 6 0 -1.049886 1.354329 0.333434 7 1 0 -2.536441 1.558407 -1.209711 8 1 0 -2.715376 -0.887314 -1.565471 9 1 0 -1.147007 -2.400573 -0.337610 10 1 0 -1.205906 -1.525589 2.055459 11 1 0 -1.395522 0.757367 2.335317 12 1 0 -0.797361 2.409947 0.397038 13 1 0 0.327395 0.858043 1.923765 14 1 0 0.394147 -1.377648 1.269944 15 6 0 2.403167 -0.005568 0.291745 16 6 0 0.624217 0.742101 -0.959148 17 6 0 0.617573 -0.628965 -1.042421 18 1 0 2.382771 -0.035550 1.385031 19 1 0 0.238642 1.537303 -1.567654 20 1 0 0.330315 -1.346517 -1.784117 21 1 0 3.393880 -0.000532 -0.182110 22 8 0 1.653462 -1.141763 -0.210224 23 8 0 1.693541 1.183161 -0.155891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9160746 1.1008101 1.0160450 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 383.8572724720 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.016216 0.004981 -0.004442 Ang= 2.01 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) = -0.420346602766E-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 -0.002469580 0.000147250 0.001492803 2 6 0.002828176 0.001389717 -0.000061902 3 6 0.001840083 0.000102942 0.022007243 4 6 -0.003980139 -0.010536814 -0.000549306 5 6 0.001923256 -0.002284932 0.000441047 6 6 -0.000518304 -0.000808339 0.020705691 7 1 0.000434476 0.000649723 -0.000315224 8 1 -0.000064001 0.000290371 0.000034367 9 1 0.002271168 -0.000404733 -0.000145624 10 1 0.000221162 0.000251587 0.000662458 11 1 0.000142602 0.000759512 -0.000386379 12 1 -0.000947610 0.000315009 0.000314715 13 1 0.000085676 0.000062312 -0.000238267 14 1 0.001675509 0.008537167 0.005540248 15 6 -0.000911084 -0.001332860 -0.000139379 16 6 0.000694529 -0.000329958 -0.018547152 17 6 -0.004946869 0.004006423 -0.023290808 18 1 -0.000317751 0.001369487 0.000482772 19 1 0.000435071 -0.000134043 -0.002545950 20 1 -0.000434612 -0.000425634 0.001476003 21 1 0.000196553 0.001114436 -0.000150903 22 8 0.001989590 -0.003681567 -0.006716267 23 8 -0.000147903 0.000942944 -0.000070188 ------------------------------------------------------------------- Cartesian Forces: Max 0.023290808 RMS 0.005638125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023010477 RMS 0.003220275 Search for a local minimum. Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.23D-03 DEPred=-2.79D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.8616D+00 1.0654D+00 Trust test= 1.16D+00 RLast= 3.55D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01413 0.01470 0.02177 0.02208 Eigenvalues --- 0.02228 0.02242 0.02298 0.02445 0.02700 Eigenvalues --- 0.02849 0.03927 0.04106 0.05005 0.05606 Eigenvalues --- 0.06600 0.06930 0.07245 0.07511 0.08726 Eigenvalues --- 0.08895 0.09865 0.10443 0.10718 0.11928 Eigenvalues --- 0.12059 0.13381 0.14414 0.15233 0.15333 Eigenvalues --- 0.15725 0.15837 0.19607 0.20810 0.21840 Eigenvalues --- 0.23536 0.25429 0.28398 0.29001 0.31734 Eigenvalues --- 0.31914 0.32082 0.33346 0.33677 0.33724 Eigenvalues --- 0.33739 0.34110 0.34751 0.34762 0.36299 Eigenvalues --- 0.37154 0.37281 0.37564 0.41114 0.42213 Eigenvalues --- 0.45122 0.45505 0.46625 0.50126 0.61902 Eigenvalues --- 0.950471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75317077D-03 EMin= 3.72752560D-03 Quartic linear search produced a step of 0.28387. Iteration 1 RMS(Cart)= 0.02426875 RMS(Int)= 0.00079299 Iteration 2 RMS(Cart)= 0.00138086 RMS(Int)= 0.00026912 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00026912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026912 Iteration 1 RMS(Cart)= 0.00013934 RMS(Int)= 0.00002451 Iteration 2 RMS(Cart)= 0.00001922 RMS(Int)= 0.00002592 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00002632 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69942 -0.00008 0.00013 0.00598 0.00604 2.70545 R2 2.58971 -0.00168 0.00124 -0.00467 -0.00335 2.58635 R3 2.05487 -0.00078 0.00178 -0.00313 -0.00135 2.05352 R4 2.58891 -0.00269 0.00082 -0.00156 -0.00087 2.58804 R5 2.05284 -0.00029 0.00233 -0.00036 0.00196 2.05480 R6 2.86363 -0.00484 -0.00160 -0.00166 -0.00326 2.86037 R7 2.05197 0.00225 -0.00244 0.00618 0.00374 2.05572 R8 4.15740 0.02301 0.00000 0.00000 0.00000 4.15740 R9 2.92117 -0.00465 0.00380 0.00542 0.00912 2.93029 R10 2.08395 0.00073 0.00144 0.00639 0.00784 2.09178 R11 2.09569 0.00443 -0.00551 0.01266 0.00720 2.10289 R12 2.85728 -0.00299 -0.00304 0.00057 -0.00236 2.85492 R13 2.10119 -0.00034 0.00093 0.00275 0.00367 2.10486 R14 2.08950 0.00012 -0.00768 -0.00121 -0.00890 2.08061 R15 2.05463 0.00090 -0.00075 0.00249 0.00174 2.05637 R16 4.16092 0.02184 0.00000 0.00000 0.00000 4.16092 R17 3.69943 0.00791 0.05278 0.10915 0.16210 3.86153 R18 2.06715 0.00138 -0.00099 0.00260 0.00161 2.06876 R19 2.07532 0.00041 0.00093 0.00147 0.00240 2.07772 R20 2.74171 0.00200 0.00352 0.00171 0.00521 2.74693 R21 2.74955 0.00009 0.00358 0.00108 0.00480 2.75435 R22 2.59574 0.00485 -0.00236 0.00398 0.00169 2.59744 R23 2.02765 0.00007 -0.00116 -0.00087 -0.00203 2.02562 R24 2.66124 0.00038 -0.00128 0.00366 0.00247 2.66371 R25 2.02431 -0.00042 0.00246 -0.00187 0.00060 2.02491 R26 2.69150 0.00164 -0.00333 -0.00490 -0.00838 2.68313 A1 2.06684 -0.00127 -0.00048 -0.00797 -0.00853 2.05831 A2 2.07573 0.00055 0.00179 0.00197 0.00372 2.07945 A3 2.12653 0.00066 -0.00032 0.00289 0.00254 2.12907 A4 2.07279 -0.00092 0.00357 -0.00311 0.00020 2.07299 A5 2.07352 0.00058 0.00014 0.00073 0.00096 2.07448 A6 2.12286 0.00036 -0.00355 0.00074 -0.00269 2.12016 A7 2.14057 0.00073 0.00138 -0.00329 -0.00196 2.13861 A8 2.11454 -0.00100 0.00153 -0.00289 -0.00140 2.11315 A9 1.98964 0.00013 0.00017 0.00008 0.00010 1.98974 A10 1.96448 0.00120 -0.00048 -0.00369 -0.00433 1.96015 A11 1.90585 -0.00045 -0.00752 -0.00038 -0.00865 1.89720 A12 1.85430 -0.00079 0.00476 0.01988 0.02498 1.87927 A13 1.92704 -0.00035 -0.00980 -0.00244 -0.01218 1.91486 A14 1.92541 0.00105 0.00763 -0.01140 -0.00446 1.92095 A15 1.88378 -0.00074 0.00677 -0.00112 0.00596 1.88975 A16 1.98271 -0.00098 0.00225 -0.00657 -0.00453 1.97818 A17 1.90767 0.00030 -0.00667 0.00082 -0.00575 1.90192 A18 1.92622 -0.00004 0.00124 0.00052 0.00176 1.92797 A19 1.86060 0.00047 -0.00268 0.00258 -0.00007 1.86053 A20 1.92622 0.00054 -0.00140 0.00233 0.00096 1.92718 A21 1.85481 -0.00023 0.00742 0.00086 0.00828 1.86309 A22 2.10296 0.00105 0.00195 -0.00147 0.00025 2.10320 A23 2.12478 -0.00027 0.00124 0.00054 0.00154 2.12632 A24 2.00694 -0.00088 0.00339 -0.00533 -0.00215 2.00479 A25 2.16612 0.00054 -0.01000 -0.04265 -0.05293 2.11319 A26 2.03553 -0.00056 -0.00717 -0.00786 -0.01502 2.02051 A27 1.89093 -0.00019 0.00700 0.00296 0.00999 1.90092 A28 1.89735 0.00034 -0.00184 -0.00315 -0.00500 1.89235 A29 1.89701 -0.00013 -0.00296 0.00267 -0.00012 1.89689 A30 1.87914 -0.00077 0.00325 0.01073 0.01420 1.89334 A31 1.85599 0.00152 0.00255 -0.00536 -0.00330 1.85270 A32 2.35128 -0.00039 -0.00484 -0.00469 -0.00961 2.34167 A33 1.92929 -0.00053 0.00305 -0.00412 -0.00171 1.92758 A34 1.94360 0.00056 0.00829 0.00398 0.01245 1.95605 A35 2.36297 -0.00065 -0.00764 -0.00895 -0.01634 2.34662 A36 1.89698 0.00001 0.00295 0.00156 0.00396 1.90094 A37 1.93737 0.00046 0.00682 -0.00098 0.00599 1.94336 A38 1.73673 0.00032 -0.01657 -0.03868 -0.05568 1.68104 A39 1.58810 0.00232 -0.01028 0.00211 -0.00811 1.57999 A40 1.87132 -0.00115 -0.00219 0.00852 0.00481 1.87614 A41 1.86496 0.00019 -0.00391 0.00622 0.00186 1.86682 D1 -0.01412 0.00020 -0.00653 0.00234 -0.00427 -0.01840 D2 -2.97957 0.00003 -0.00716 0.01246 0.00535 -2.97422 D3 2.95130 -0.00011 -0.00083 -0.01662 -0.01753 2.93377 D4 -0.01415 -0.00028 -0.00146 -0.00650 -0.00791 -0.02206 D5 -0.55240 -0.00046 0.01217 -0.03135 -0.01928 -0.57169 D6 2.93529 0.00006 -0.00893 -0.00871 -0.01762 2.91767 D7 2.77075 -0.00012 0.00604 -0.01167 -0.00570 2.76505 D8 -0.02475 0.00040 -0.01506 0.01097 -0.00404 -0.02879 D9 0.49944 -0.00006 -0.00765 0.02819 0.02067 0.52011 D10 -2.95421 -0.00059 0.00377 0.00406 0.00807 -2.94614 D11 -2.82349 0.00014 -0.00657 0.01776 0.01118 -2.81231 D12 0.00605 -0.00040 0.00485 -0.00637 -0.00142 0.00463 D13 -0.38791 -0.00041 0.01553 -0.02824 -0.01279 -0.40070 D14 1.75868 -0.00037 -0.00336 -0.03418 -0.03725 1.72143 D15 -2.49696 -0.00188 0.00346 -0.02511 -0.02127 -2.51824 D16 3.04540 0.00029 0.00463 -0.00525 -0.00079 3.04461 D17 -1.09120 0.00033 -0.01427 -0.01118 -0.02525 -1.11645 D18 0.93634 -0.00118 -0.00745 -0.00212 -0.00927 0.92707 D19 -0.14553 0.00007 -0.00898 0.00194 -0.00715 -0.15268 D20 1.92985 0.00025 -0.01560 0.00156 -0.01405 1.91580 D21 -2.31948 0.00012 -0.00977 0.00338 -0.00640 -2.32588 D22 -2.28021 0.00007 0.00885 0.00680 0.01552 -2.26469 D23 -0.20483 0.00025 0.00223 0.00642 0.00863 -0.19621 D24 1.82903 0.00012 0.00806 0.00824 0.01628 1.84530 D25 1.92225 0.00054 0.00164 0.01695 0.01855 1.94080 D26 -2.28555 0.00072 -0.00498 0.01657 0.01165 -2.27390 D27 -0.25169 0.00060 0.00084 0.01839 0.01930 -0.23239 D28 0.79465 0.00181 -0.00480 -0.02374 -0.02762 0.76703 D29 -1.33938 0.00025 -0.01123 -0.02503 -0.03542 -1.37479 D30 2.83700 0.00052 -0.00786 -0.01456 -0.02159 2.81540 D31 0.61458 0.00051 -0.00317 0.02857 0.02555 0.64014 D32 -2.85093 0.00011 0.01611 0.00844 0.02466 -2.82627 D33 -1.48756 0.00040 0.00565 0.02974 0.03545 -1.45211 D34 1.33011 0.00000 0.02493 0.00961 0.03456 1.36467 D35 2.78853 0.00015 -0.00094 0.02615 0.02523 2.81376 D36 -0.67699 -0.00026 0.01834 0.00601 0.02434 -0.65264 D37 1.71896 0.00362 0.00726 0.03699 0.04477 1.76372 D38 -0.15977 0.00435 0.01347 0.03071 0.04435 -0.11542 D39 0.49688 -0.00137 0.00454 -0.04956 -0.04500 0.45187 D40 2.13800 0.00098 -0.01257 -0.05817 -0.07072 2.06728 D41 2.72452 -0.00229 -0.00164 -0.05559 -0.05715 2.66737 D42 -1.91754 0.00007 -0.01875 -0.06420 -0.08287 -2.00041 D43 -1.53999 -0.00247 0.00203 -0.04458 -0.04239 -1.58239 D44 0.10113 -0.00011 -0.01508 -0.05319 -0.06811 0.03302 D45 -2.09578 -0.00093 -0.00032 0.03039 0.03009 -2.06569 D46 1.96748 0.00005 0.00764 0.03508 0.04265 2.01013 D47 -0.06322 -0.00018 0.00825 0.02947 0.03753 -0.02568 D48 0.14930 -0.00125 0.00249 -0.03409 -0.03180 0.11750 D49 2.79941 -0.00153 0.01107 -0.05604 -0.04522 2.75420 D50 -2.58551 -0.00018 -0.01990 -0.01906 -0.03886 -2.62437 D51 0.06461 -0.00046 -0.01132 -0.04101 -0.05228 0.01232 D52 0.00039 0.00039 0.00191 0.00671 0.00843 0.00882 D53 -2.83454 0.00137 -0.01142 0.01972 0.00774 -2.82680 D54 1.64689 0.00144 -0.00444 0.01880 0.01396 1.66085 D55 -0.10317 0.00045 0.01664 0.05810 0.07469 -0.02848 D56 -1.85764 0.00093 -0.00253 -0.00007 -0.00289 -1.86054 D57 2.67548 -0.00006 0.01855 0.03923 0.05783 2.73331 Item Value Threshold Converged? Maximum Force 0.006643 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.094543 0.001800 NO RMS Displacement 0.024769 0.001200 NO Predicted change in Energy=-1.098687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550669 0.505293 -0.681965 2 6 0 1.981886 0.508641 -0.717530 3 6 0 2.632820 1.691371 -0.947846 4 6 0 2.061029 3.029676 -0.531782 5 6 0 0.519418 2.986547 -0.370334 6 6 0 -0.097841 1.697368 -0.859626 7 1 0 0.023169 -0.444661 -0.695946 8 1 0 2.508609 -0.442426 -0.736786 9 1 0 3.699199 1.712987 -1.161766 10 1 0 2.528265 3.333388 0.424633 11 1 0 0.266083 3.070330 0.711078 12 1 0 -1.168274 1.745664 -1.049327 13 1 0 0.055468 3.849482 -0.872647 14 1 0 2.342725 3.773964 -1.309602 15 6 0 0.942453 4.043776 -3.525155 16 6 0 0.492152 1.851759 -2.975349 17 6 0 1.860116 1.985201 -2.986618 18 1 0 0.852967 4.846011 -2.785653 19 1 0 -0.178396 1.023194 -3.088658 20 1 0 2.676765 1.324885 -3.199347 21 1 0 0.902780 4.357748 -4.578108 22 8 0 2.188768 3.330828 -3.298460 23 8 0 -0.124863 3.079418 -3.290068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431663 0.000000 3 C 2.410981 1.369530 0.000000 4 C 2.945548 2.529107 1.513643 0.000000 5 C 2.500943 2.898168 2.545088 1.550642 0.000000 6 C 1.368639 2.399693 2.732093 2.557977 1.510761 7 H 1.086675 2.178491 3.381770 4.031233 3.482165 8 H 2.175938 1.087353 2.147804 3.506828 3.981083 9 H 3.406168 2.144052 1.087839 2.194118 3.515585 10 H 3.624027 3.095523 2.142628 1.106924 2.188091 11 H 2.932742 3.398110 3.202343 2.183617 1.113845 12 H 2.151334 3.400562 3.802836 3.513536 2.202073 13 H 3.386028 3.859581 3.362416 2.193295 1.101010 14 H 3.780160 3.338127 2.133593 1.112799 2.196975 15 C 4.556104 4.632532 3.877328 3.352595 3.354040 16 C 2.660076 3.020103 2.952787 3.133669 2.841582 17 C 3.035820 2.709948 2.200000 2.675354 3.105658 18 H 4.833086 4.936027 4.061670 3.136626 3.066370 19 H 2.567476 3.248667 3.596175 3.946975 3.425053 20 H 3.395472 2.703429 2.281556 3.225112 3.926650 21 H 5.490475 5.557351 4.825080 4.413396 4.442130 22 O 4.184861 3.829979 2.900066 2.785950 3.388094 23 O 3.726213 4.203003 3.875241 3.519765 2.991416 6 7 8 9 10 6 C 0.000000 7 H 2.151679 0.000000 8 H 3.374521 2.485776 0.000000 9 H 3.809075 4.287847 2.498783 0.000000 10 H 3.349973 4.669568 3.950450 2.552147 0.000000 11 H 2.117682 3.793928 4.411880 4.139591 2.295369 12 H 1.088184 2.518320 4.290091 4.868881 4.284604 13 H 2.157607 4.297898 4.945385 4.233790 2.839721 14 H 3.235907 4.853216 4.258354 2.471742 1.798918 15 C 3.700390 5.384753 5.509433 4.314839 4.315122 16 C 2.201865 3.269429 3.786891 3.686936 4.230941 17 C 2.905261 3.811270 3.372782 2.605075 3.728361 18 H 3.811504 5.748621 5.908178 4.533639 3.924358 19 H 2.330147 2.814302 3.859967 4.384573 5.000623 20 H 3.648490 4.054612 3.035765 2.312516 4.146007 21 H 4.680381 6.237629 6.354219 5.146466 5.359005 22 O 3.720844 5.071214 4.571861 3.076406 3.738541 23 O 2.796040 4.378414 5.085057 4.584785 4.571936 11 12 13 14 15 11 H 0.000000 12 H 2.628906 0.000000 13 H 1.777532 2.440248 0.000000 14 H 2.981726 4.063109 2.329844 0.000000 15 C 4.398948 3.983241 2.803621 2.634812 0.000000 16 C 3.889186 2.545157 2.933078 3.145506 2.304343 17 C 4.170301 3.603001 3.346816 2.498994 2.317296 18 H 3.965426 4.088079 2.299710 2.355289 1.094738 19 H 4.338932 2.379221 3.599070 4.133743 3.251268 20 H 4.914203 4.425377 4.319528 3.111384 3.241351 21 H 5.480722 4.854332 3.834933 3.619029 1.099483 22 O 4.454320 4.340630 3.271779 2.043435 1.453611 23 O 4.020211 2.808652 2.543511 3.239387 1.457537 16 17 18 19 20 16 C 0.000000 17 C 1.374504 0.000000 18 H 3.021873 3.039568 0.000000 19 H 1.071911 2.256413 3.971076 0.000000 20 H 2.258386 1.071534 3.986942 2.873189 0.000000 21 H 3.002904 3.013023 1.858434 3.808759 3.774422 22 O 2.273885 1.419849 2.084014 3.312500 2.066827 23 O 1.409574 2.286817 2.081210 2.066757 3.306922 21 22 23 21 H 0.000000 22 O 2.084665 0.000000 23 O 2.085479 2.327265 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 -1.977231 0.904463 -0.553868 2 6 0 -2.081936 -0.506342 -0.773702 3 6 0 -1.230254 -1.343062 -0.102771 4 6 0 -0.670629 -1.010136 1.263646 5 6 0 -0.678264 0.514311 1.547365 6 6 0 -1.038665 1.346276 0.338919 7 1 0 -2.505887 1.584041 -1.216860 8 1 0 -2.706231 -0.865657 -1.588247 9 1 0 -1.150439 -2.394686 -0.369436 10 1 0 -1.271078 -1.535717 2.030787 11 1 0 -1.444748 0.734071 2.325091 12 1 0 -0.760388 2.396095 0.406634 13 1 0 0.291696 0.834204 1.958545 14 1 0 0.370267 -1.401273 1.306897 15 6 0 2.394719 -0.033725 0.320167 16 6 0 0.649449 0.769901 -0.951923 17 6 0 0.612443 -0.600742 -1.047985 18 1 0 2.324678 -0.091008 1.411159 19 1 0 0.286874 1.571573 -1.564177 20 1 0 0.291897 -1.291788 -1.801572 21 1 0 3.413236 -0.031831 -0.093938 22 8 0 1.658922 -1.145922 -0.258283 23 8 0 1.713869 1.176712 -0.122215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9075009 1.0955652 1.0142942 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 383.4255834764 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.007777 0.004066 0.003022 Ang= -1.06 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) = -0.553097443901E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 0.001385201 -0.000747618 0.000351824 2 6 0.000697059 -0.000036881 0.000008451 3 6 0.003303696 0.001203450 0.021856257 4 6 -0.005960158 -0.007613602 -0.000667501 5 6 0.005219319 -0.003590373 0.000611108 6 6 -0.004190774 0.000140935 0.020034371 7 1 0.000692662 0.000485517 -0.000065760 8 1 -0.000623866 0.000596958 0.000160149 9 1 0.001319340 -0.000292031 -0.000235879 10 1 0.000087265 0.000532766 -0.001262827 11 1 -0.000020174 0.000966532 -0.001464584 12 1 -0.001018085 0.000116375 0.001013190 13 1 -0.000606480 0.001750120 -0.000857280 14 1 0.001372130 0.004136904 0.005921920 15 6 -0.001240763 -0.003164184 0.000236471 16 6 0.002779408 0.001749809 -0.015288546 17 6 -0.005632029 0.003055643 -0.025687687 18 1 0.000221364 0.000649255 0.000843514 19 1 -0.000484123 0.000445458 -0.001519062 20 1 0.000201314 0.000266756 0.000297226 21 1 0.000112584 -0.000732535 0.000620547 22 8 0.001371095 -0.001003918 -0.003406741 23 8 0.001014017 0.001084663 -0.001499160 ------------------------------------------------------------------- Cartesian Forces: Max 0.025687687 RMS 0.005511838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021948539 RMS 0.002971399 Search for a local minimum. Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.33D-03 DEPred=-1.10D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 2.8616D+00 9.3426D-01 Trust test= 1.21D+00 RLast= 3.11D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.00839 0.01922 0.02178 0.02202 Eigenvalues --- 0.02237 0.02260 0.02316 0.02400 0.02455 Eigenvalues --- 0.02994 0.03896 0.04369 0.05005 0.05648 Eigenvalues --- 0.06595 0.06924 0.07387 0.07702 0.08110 Eigenvalues --- 0.08774 0.09656 0.10352 0.10731 0.11842 Eigenvalues --- 0.12081 0.13613 0.14409 0.15180 0.15302 Eigenvalues --- 0.15684 0.15822 0.19652 0.20778 0.21788 Eigenvalues --- 0.23388 0.25409 0.28371 0.29128 0.31684 Eigenvalues --- 0.31774 0.32093 0.32720 0.33691 0.33731 Eigenvalues --- 0.33747 0.33980 0.34627 0.34768 0.36289 Eigenvalues --- 0.37171 0.37204 0.38160 0.40628 0.41627 Eigenvalues --- 0.45096 0.45432 0.47266 0.49792 0.59082 Eigenvalues --- 0.962121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06479597D-03 EMin= 4.09625395D-03 Quartic linear search produced a step of 0.42191. Iteration 1 RMS(Cart)= 0.05127196 RMS(Int)= 0.00272195 Iteration 2 RMS(Cart)= 0.00524751 RMS(Int)= 0.00063307 Iteration 3 RMS(Cart)= 0.00002292 RMS(Int)= 0.00063299 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00063299 Iteration 1 RMS(Cart)= 0.00041212 RMS(Int)= 0.00007442 Iteration 2 RMS(Cart)= 0.00005734 RMS(Int)= 0.00007873 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00007997 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00008015 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00008018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70545 -0.00193 0.00255 -0.00317 -0.00084 2.70461 R2 2.58635 0.00037 -0.00141 -0.00072 -0.00194 2.58442 R3 2.05352 -0.00076 -0.00057 -0.00388 -0.00445 2.04907 R4 2.58804 -0.00144 -0.00037 -0.01009 -0.01087 2.57717 R5 2.05480 -0.00083 0.00083 -0.00200 -0.00117 2.05363 R6 2.86037 -0.00473 -0.00138 -0.01962 -0.02107 2.83930 R7 2.05572 0.00133 0.00158 0.00574 0.00732 2.06303 R8 4.15740 0.02195 0.00000 0.00000 0.00000 4.15740 R9 2.93029 -0.00520 0.00385 -0.02017 -0.01672 2.91357 R10 2.09178 -0.00091 0.00331 0.00098 0.00429 2.09607 R11 2.10289 0.00113 0.00304 -0.02590 -0.02303 2.07985 R12 2.85492 -0.00183 -0.00100 -0.01127 -0.01193 2.84300 R13 2.10486 -0.00134 0.00155 -0.00253 -0.00098 2.10388 R14 2.08061 0.00202 -0.00375 0.00351 -0.00024 2.08037 R15 2.05637 0.00083 0.00073 0.00327 0.00400 2.06037 R16 4.16092 0.02099 0.00000 0.00000 0.00000 4.16092 R17 3.86153 0.00518 0.06839 0.16130 0.22983 4.09136 R18 2.06876 0.00103 0.00068 0.00323 0.00391 2.07267 R19 2.07772 -0.00081 0.00101 -0.00237 -0.00136 2.07636 R20 2.74693 -0.00063 0.00220 -0.00529 -0.00297 2.74396 R21 2.75435 -0.00206 0.00202 -0.00518 -0.00302 2.75133 R22 2.59744 0.00313 0.00071 0.01335 0.01443 2.61187 R23 2.02562 0.00012 -0.00086 -0.00019 -0.00104 2.02457 R24 2.66371 -0.00078 0.00104 -0.00222 -0.00122 2.66249 R25 2.02491 -0.00007 0.00025 0.00086 0.00111 2.02602 R26 2.68313 -0.00049 -0.00353 -0.00143 -0.00477 2.67835 A1 2.05831 -0.00057 -0.00360 -0.00080 -0.00433 2.05397 A2 2.07945 -0.00002 0.00157 -0.00195 -0.00047 2.07898 A3 2.12907 0.00059 0.00107 0.00275 0.00379 2.13286 A4 2.07299 -0.00055 0.00008 -0.00074 -0.00124 2.07175 A5 2.07448 0.00001 0.00040 0.00006 0.00069 2.07516 A6 2.12016 0.00059 -0.00114 0.00159 0.00073 2.12089 A7 2.13861 0.00060 -0.00083 -0.00422 -0.00469 2.13392 A8 2.11315 -0.00079 -0.00059 -0.00185 -0.00244 2.11071 A9 1.98974 0.00008 0.00004 0.00480 0.00450 1.99423 A10 1.96015 0.00087 -0.00183 0.01046 0.00878 1.96892 A11 1.89720 -0.00038 -0.00365 -0.00946 -0.01423 1.88298 A12 1.87927 0.00008 0.01054 0.01743 0.02863 1.90791 A13 1.91486 0.00008 -0.00514 -0.01577 -0.01992 1.89494 A14 1.92095 0.00062 -0.00188 0.01044 0.00603 1.92698 A15 1.88975 -0.00138 0.00252 -0.01363 -0.01029 1.87946 A16 1.97818 0.00019 -0.00191 -0.00179 -0.00433 1.97385 A17 1.90192 -0.00009 -0.00243 -0.01042 -0.01251 1.88941 A18 1.92797 -0.00019 0.00074 0.00169 0.00239 1.93036 A19 1.86053 0.00003 -0.00003 -0.00273 -0.00256 1.85797 A20 1.92718 0.00034 0.00040 0.01076 0.01123 1.93841 A21 1.86309 -0.00029 0.00349 0.00216 0.00558 1.86867 A22 2.10320 -0.00050 0.00010 -0.00021 -0.00010 2.10310 A23 2.12632 0.00042 0.00065 0.00362 0.00419 2.13051 A24 2.00479 -0.00001 -0.00091 -0.00266 -0.00359 2.00120 A25 2.11319 0.00221 -0.02233 -0.04602 -0.07043 2.04276 A26 2.02051 0.00047 -0.00634 -0.00632 -0.01265 2.00786 A27 1.90092 -0.00069 0.00421 0.00203 0.00624 1.90716 A28 1.89235 -0.00021 -0.00211 -0.00068 -0.00307 1.88928 A29 1.89689 -0.00068 -0.00005 -0.00682 -0.00697 1.88993 A30 1.89334 -0.00079 0.00599 0.00224 0.00843 1.90177 A31 1.85270 0.00208 -0.00139 0.01120 0.00988 1.86258 A32 2.34167 0.00060 -0.00405 -0.00448 -0.00862 2.33306 A33 1.92758 -0.00048 -0.00072 -0.01126 -0.01265 1.91493 A34 1.95605 -0.00053 0.00525 0.00217 0.00727 1.96331 A35 2.34662 0.00094 -0.00690 0.00379 -0.00354 2.34309 A36 1.90094 -0.00010 0.00167 0.01013 0.01205 1.91299 A37 1.94336 -0.00046 0.00253 0.00852 0.01038 1.95374 A38 1.68104 -0.00191 -0.02349 -0.07742 -0.10213 1.57892 A39 1.57999 0.00215 -0.00342 0.00788 0.00359 1.58359 A40 1.87614 -0.00113 0.00203 -0.01196 -0.01107 1.86507 A41 1.86682 -0.00039 0.00079 0.00131 0.00198 1.86881 D1 -0.01840 0.00039 -0.00180 0.00094 -0.00115 -0.01955 D2 -2.97422 -0.00004 0.00226 -0.00467 -0.00227 -2.97649 D3 2.93377 0.00048 -0.00740 0.00126 -0.00644 2.92732 D4 -0.02206 0.00005 -0.00334 -0.00435 -0.00756 -0.02962 D5 -0.57169 0.00023 -0.00814 0.00405 -0.00439 -0.57607 D6 2.91767 0.00055 -0.00744 0.00199 -0.00540 2.91227 D7 2.76505 0.00021 -0.00241 0.00427 0.00161 2.76665 D8 -0.02879 0.00053 -0.00171 0.00222 0.00060 -0.02819 D9 0.52011 -0.00008 0.00872 0.00014 0.00927 0.52938 D10 -2.94614 -0.00048 0.00340 -0.00381 0.00030 -2.94584 D11 -2.81231 0.00029 0.00472 0.00572 0.01041 -2.80191 D12 0.00463 -0.00011 -0.00060 0.00178 0.00144 0.00607 D13 -0.40070 -0.00042 -0.00540 -0.00889 -0.01439 -0.41509 D14 1.72143 -0.00002 -0.01572 -0.02851 -0.04349 1.67793 D15 -2.51824 -0.00180 -0.00897 -0.04017 -0.04793 -2.56616 D16 3.04461 0.00011 -0.00033 -0.00419 -0.00491 3.03970 D17 -1.11645 0.00052 -0.01065 -0.02381 -0.03402 -1.15047 D18 0.92707 -0.00127 -0.00391 -0.03547 -0.03845 0.88862 D19 -0.15268 0.00011 -0.00302 0.01196 0.00845 -0.14423 D20 1.91580 0.00020 -0.00593 0.00034 -0.00573 1.91007 D21 -2.32588 -0.00032 -0.00270 -0.00225 -0.00502 -2.33090 D22 -2.26469 -0.00004 0.00655 0.02796 0.03434 -2.23035 D23 -0.19621 0.00005 0.00364 0.01634 0.02016 -0.17605 D24 1.84530 -0.00047 0.00687 0.01375 0.02086 1.86617 D25 1.94080 0.00122 0.00782 0.04803 0.05541 1.99621 D26 -2.27390 0.00131 0.00492 0.03641 0.04123 -2.23267 D27 -0.23239 0.00078 0.00814 0.03382 0.04194 -0.19045 D28 0.76703 0.00138 -0.01165 -0.05915 -0.06780 0.69924 D29 -1.37479 -0.00013 -0.01494 -0.08953 -0.10172 -1.47652 D30 2.81540 0.00025 -0.00911 -0.06817 -0.07485 2.74055 D31 0.64014 -0.00021 0.01078 -0.01144 -0.00001 0.64013 D32 -2.82627 -0.00041 0.01041 -0.00836 0.00236 -2.82391 D33 -1.45211 -0.00023 0.01496 0.00436 0.01963 -1.43248 D34 1.36467 -0.00043 0.01458 0.00743 0.02200 1.38667 D35 2.81376 -0.00006 0.01065 -0.00215 0.00869 2.82245 D36 -0.65264 -0.00027 0.01027 0.00093 0.01106 -0.64159 D37 1.76372 0.00026 0.01889 0.07496 0.09484 1.85857 D38 -0.11542 0.00122 0.01871 0.08954 0.10878 -0.00665 D39 0.45187 -0.00052 -0.01899 0.03813 0.01926 0.47114 D40 2.06728 0.00100 -0.02984 0.02015 -0.00952 2.05776 D41 2.66737 -0.00087 -0.02411 0.02690 0.00289 2.67026 D42 -2.00041 0.00065 -0.03496 0.00892 -0.02589 -2.02630 D43 -1.58239 -0.00104 -0.01789 0.03200 0.01442 -1.56797 D44 0.03302 0.00048 -0.02874 0.01402 -0.01436 0.01866 D45 -2.06569 -0.00012 0.01270 -0.00204 0.01077 -2.05492 D46 2.01013 -0.00004 0.01799 0.00480 0.02299 2.03312 D47 -0.02568 0.00006 0.01584 0.00582 0.02170 -0.00398 D48 0.11750 -0.00136 -0.01342 -0.07103 -0.08473 0.03277 D49 2.75420 -0.00060 -0.01908 -0.01050 -0.02918 2.72502 D50 -2.62437 0.00017 -0.01640 -0.02606 -0.04265 -2.66702 D51 0.01232 0.00094 -0.02206 0.03447 0.01290 0.02522 D52 0.00882 -0.00063 0.00356 -0.02496 -0.02161 -0.01279 D53 -2.82680 0.00027 0.00327 0.01032 0.01370 -2.81310 D54 1.66085 -0.00221 0.00589 -0.10890 -0.10479 1.55607 D55 -0.02848 -0.00083 0.03151 -0.02960 0.00139 -0.02709 D56 -1.86054 -0.00122 -0.00122 -0.06503 -0.06707 -1.92761 D57 2.73331 0.00016 0.02440 0.01427 0.03911 2.77242 Item Value Threshold Converged? Maximum Force 0.005143 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.234348 0.001800 NO RMS Displacement 0.054525 0.001200 NO Predicted change in Energy=-1.267128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572166 0.497195 -0.671998 2 6 0 2.001561 0.537228 -0.732089 3 6 0 2.613796 1.731909 -0.972505 4 6 0 2.018091 3.040537 -0.536482 5 6 0 0.488759 2.969874 -0.354045 6 6 0 -0.103961 1.674400 -0.837567 7 1 0 0.070324 -0.463939 -0.683121 8 1 0 2.552474 -0.399115 -0.759406 9 1 0 3.679217 1.779604 -1.205815 10 1 0 2.477299 3.317173 0.434553 11 1 0 0.264133 3.032539 0.734582 12 1 0 -1.179310 1.704340 -1.015017 13 1 0 0.001066 3.831878 -0.834720 14 1 0 2.281926 3.821571 -1.265675 15 6 0 1.011775 4.036029 -3.543320 16 6 0 0.464163 1.876456 -2.955259 17 6 0 1.842722 1.950823 -3.021291 18 1 0 0.976978 4.845771 -2.804340 19 1 0 -0.239224 1.074776 -3.057065 20 1 0 2.621668 1.240793 -3.217625 21 1 0 0.963609 4.360895 -4.591854 22 8 0 2.232152 3.271092 -3.358989 23 8 0 -0.095418 3.128617 -3.277809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431218 0.000000 3 C 2.404803 1.363779 0.000000 4 C 2.928763 2.510994 1.502494 0.000000 5 C 2.494432 2.889508 2.535909 1.541796 0.000000 6 C 1.367615 2.395309 2.721712 2.541671 1.504448 7 H 1.084319 2.175870 3.372646 4.012063 3.474831 8 H 2.175462 1.086734 2.142531 3.488046 3.971565 9 H 3.403425 2.140664 1.091710 2.190273 3.510168 10 H 3.578584 3.052126 2.124031 1.109192 2.167209 11 H 2.915702 3.375849 3.182248 2.166111 1.113325 12 H 2.154652 3.400021 3.793445 3.498256 2.195659 13 H 3.387144 3.855805 3.354879 2.187135 1.100883 14 H 3.785130 3.339195 2.136065 1.100612 2.184469 15 C 4.578328 4.596118 3.805855 3.323365 3.403191 16 C 2.669701 3.016556 2.927991 3.101655 2.821788 17 C 3.040809 2.695167 2.200000 2.718917 3.160045 18 H 4.860130 4.889533 3.966223 3.079930 3.124307 19 H 2.584665 3.273467 3.594014 3.913187 3.380484 20 H 3.351658 2.656581 2.298221 3.285105 3.967255 21 H 5.517850 5.531325 4.768057 4.393327 4.485471 22 O 4.203567 3.798392 2.865317 2.839987 3.487096 23 O 3.763017 4.194438 3.821657 3.462594 2.985776 6 7 8 9 10 6 C 0.000000 7 H 2.150982 0.000000 8 H 3.370789 2.484168 0.000000 9 H 3.802514 4.281449 2.493121 0.000000 10 H 3.313593 4.619473 3.904099 2.549418 0.000000 11 H 2.109902 3.777936 4.386884 4.122837 2.251475 12 H 1.090303 2.524515 4.291395 4.862855 4.251268 13 H 2.160035 4.299050 4.941322 4.228278 2.829789 14 H 3.238221 4.857587 4.259542 2.475001 1.784198 15 C 3.760752 5.414497 5.458428 4.203645 4.299767 16 C 2.201865 3.285600 3.789596 3.661490 4.197524 17 C 2.938474 3.799935 3.337976 2.588046 3.769941 18 H 3.885128 5.789181 5.845749 4.388480 3.883040 19 H 2.303045 2.845887 3.904507 4.390682 4.959762 20 H 3.644412 3.979846 2.955830 2.335831 4.203641 21 H 4.738315 6.273370 6.314258 5.050034 5.352138 22 O 3.790041 5.077816 4.508975 2.992439 3.801734 23 O 2.840705 4.434675 5.079231 4.512301 4.520626 11 12 13 14 15 11 H 0.000000 12 H 2.628447 0.000000 13 H 1.780689 2.439716 0.000000 14 H 2.948744 4.065176 2.321240 0.000000 15 C 4.457175 4.077983 2.898228 2.616667 0.000000 16 C 3.871882 2.548562 2.921442 3.153162 2.304224 17 C 4.215285 3.635735 3.422157 2.602841 2.304576 18 H 4.039793 4.209495 2.420700 2.262601 1.096808 19 H 4.296835 2.334539 3.549390 4.136443 3.251224 20 H 4.938447 4.417442 4.388567 3.253605 3.242094 21 H 5.533960 4.944002 3.914385 3.618328 1.098763 22 O 4.548332 4.425719 3.415284 2.165056 1.452042 23 O 4.029614 2.885069 2.544125 3.190710 1.455941 16 17 18 19 20 16 C 0.000000 17 C 1.382141 0.000000 18 H 3.017050 3.029407 0.000000 19 H 1.071359 2.259035 3.970318 0.000000 20 H 2.264449 1.072122 3.983928 2.870200 0.000000 21 H 3.016675 3.007982 1.852159 3.821121 3.791135 22 O 2.287748 1.417323 2.088711 3.320039 2.072153 23 O 1.408928 2.282408 2.079140 2.070670 3.309087 21 22 23 21 H 0.000000 22 O 2.077698 0.000000 23 O 2.089679 2.333338 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 -2.012510 0.758390 -0.673990 2 6 0 -2.029423 -0.671889 -0.723000 3 6 0 -1.146584 -1.364291 0.052286 4 6 0 -0.652179 -0.838262 1.369991 5 6 0 -0.744252 0.697325 1.473098 6 6 0 -1.119342 1.354614 0.172850 7 1 0 -2.560952 1.318511 -1.423138 8 1 0 -2.615317 -1.164030 -1.494697 9 1 0 -0.999652 -2.437189 -0.086029 10 1 0 -1.276800 -1.284188 2.170807 11 1 0 -1.550079 0.950471 2.198392 12 1 0 -0.894337 2.420148 0.120224 13 1 0 0.192644 1.115645 1.872067 14 1 0 0.384369 -1.172152 1.529458 15 6 0 2.389971 0.012649 0.337504 16 6 0 0.638394 0.711162 -0.986696 17 6 0 0.650340 -0.670719 -1.010740 18 1 0 2.305314 0.019337 1.431019 19 1 0 0.271568 1.459676 -1.659729 20 1 0 0.322058 -1.409549 -1.714876 21 1 0 3.418375 0.008734 -0.049344 22 8 0 1.700586 -1.151612 -0.189443 23 8 0 1.693954 1.181701 -0.180804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9077568 1.0921629 1.0138402 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 383.3401941633 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998454 0.053454 0.005864 -0.014054 Ang= 6.37 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) = -0.660887134654E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 0.001549263 -0.001530305 -0.000311154 2 6 -0.001706043 -0.006880607 0.001851132 3 6 0.011725183 0.001399133 0.017228033 4 6 -0.003193690 -0.002881430 0.004493695 5 6 0.002224195 -0.001611115 0.001877506 6 6 -0.008129830 -0.000638516 0.017577884 7 1 -0.000039124 -0.000406646 0.000061567 8 1 -0.000551586 -0.000121616 0.000118656 9 1 0.000204193 0.000041950 -0.000065573 10 1 0.001558327 0.001487053 -0.000593098 11 1 -0.001635817 0.001737790 -0.000504052 12 1 -0.000265329 -0.000668476 0.001263174 13 1 -0.001273708 0.001540829 -0.001229970 14 1 0.002568099 0.005459542 0.000227436 15 6 -0.001620609 0.001026676 0.000004660 16 6 0.011357485 0.002611616 -0.019261170 17 6 -0.010676014 0.001801949 -0.019284871 18 1 0.000712813 -0.000265631 0.000829047 19 1 -0.000695754 0.000815074 -0.001697226 20 1 -0.000263517 0.001022800 -0.000469408 21 1 -0.000821085 -0.001141614 -0.000064376 22 8 -0.001163373 -0.003672574 -0.001252763 23 8 0.000135922 0.000874121 -0.000799129 ------------------------------------------------------------------- Cartesian Forces: Max 0.019284871 RMS 0.005386024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021365053 RMS 0.002963747 Search for a local minimum. Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.08D-03 DEPred=-1.27D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.8616D+00 1.2083D+00 Trust test= 8.51D-01 RLast= 4.03D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.00818 0.01992 0.02087 0.02182 Eigenvalues --- 0.02228 0.02251 0.02327 0.02400 0.02450 Eigenvalues --- 0.03061 0.03941 0.04612 0.04973 0.05868 Eigenvalues --- 0.06675 0.06752 0.07343 0.07631 0.07957 Eigenvalues --- 0.08858 0.09709 0.10278 0.10770 0.11899 Eigenvalues --- 0.12506 0.13595 0.14403 0.15213 0.15272 Eigenvalues --- 0.15672 0.15798 0.19683 0.20794 0.21751 Eigenvalues --- 0.23238 0.25441 0.28292 0.28928 0.31597 Eigenvalues --- 0.31796 0.32096 0.33017 0.33697 0.33732 Eigenvalues --- 0.33748 0.34020 0.34588 0.34767 0.35949 Eigenvalues --- 0.37154 0.37252 0.38396 0.40487 0.41642 Eigenvalues --- 0.45125 0.45528 0.46711 0.50918 0.66444 Eigenvalues --- 0.956711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.88202188D-04 EMin= 4.03173381D-03 Quartic linear search produced a step of -0.04235. Iteration 1 RMS(Cart)= 0.02553915 RMS(Int)= 0.00039955 Iteration 2 RMS(Cart)= 0.00063586 RMS(Int)= 0.00003666 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00003666 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70461 0.00015 0.00004 0.00212 0.00216 2.70677 R2 2.58442 0.00319 0.00008 0.00659 0.00669 2.59111 R3 2.04907 0.00038 0.00019 -0.00111 -0.00092 2.04814 R4 2.57717 0.00684 0.00046 0.01082 0.01127 2.58844 R5 2.05363 -0.00018 0.00005 -0.00153 -0.00148 2.05215 R6 2.83930 0.00351 0.00089 0.00044 0.00132 2.84062 R7 2.06303 0.00022 -0.00031 0.00402 0.00371 2.06674 R8 4.15740 0.02137 0.00000 0.00000 0.00000 4.15740 R9 2.91357 0.00191 0.00071 0.00359 0.00428 2.91785 R10 2.09607 0.00050 -0.00018 0.00330 0.00312 2.09919 R11 2.07985 0.00480 0.00098 0.01365 0.01463 2.09448 R12 2.84300 0.00259 0.00051 0.00451 0.00502 2.84802 R13 2.10388 -0.00007 0.00004 -0.00004 0.00000 2.10388 R14 2.08037 0.00231 0.00001 0.00595 0.00596 2.08633 R15 2.06037 0.00004 -0.00017 0.00210 0.00193 2.06231 R16 4.16092 0.02083 0.00000 0.00000 0.00000 4.16092 R17 4.09136 0.00226 -0.00973 0.10207 0.09235 4.18371 R18 2.07267 0.00034 -0.00017 0.00324 0.00307 2.07574 R19 2.07636 -0.00024 0.00006 -0.00179 -0.00173 2.07463 R20 2.74396 0.00065 0.00013 0.00187 0.00197 2.74593 R21 2.75133 -0.00231 0.00013 -0.00864 -0.00850 2.74283 R22 2.61187 -0.00386 -0.00061 -0.00120 -0.00180 2.61007 R23 2.02457 0.00001 0.00004 -0.00101 -0.00096 2.02361 R24 2.66249 0.00006 0.00005 -0.00022 -0.00013 2.66236 R25 2.02602 -0.00078 -0.00005 -0.00222 -0.00227 2.02375 R26 2.67835 -0.00178 0.00020 -0.00838 -0.00821 2.67015 A1 2.05397 0.00079 0.00018 0.00271 0.00289 2.05686 A2 2.07898 -0.00054 0.00002 -0.00313 -0.00312 2.07586 A3 2.13286 -0.00022 -0.00016 0.00153 0.00136 2.13422 A4 2.07175 -0.00100 0.00005 -0.00363 -0.00359 2.06815 A5 2.07516 -0.00010 -0.00003 -0.00212 -0.00214 2.07302 A6 2.12089 0.00106 -0.00003 0.00577 0.00575 2.12664 A7 2.13392 -0.00024 0.00020 -0.00211 -0.00194 2.13198 A8 2.11071 0.00019 0.00010 -0.00054 -0.00042 2.11029 A9 1.99423 0.00002 -0.00019 0.00096 0.00077 1.99501 A10 1.96892 -0.00023 -0.00037 0.00202 0.00161 1.97053 A11 1.88298 -0.00027 0.00060 0.00276 0.00330 1.88627 A12 1.90791 0.00070 -0.00121 0.00005 -0.00114 1.90677 A13 1.89494 0.00146 0.00084 0.00864 0.00949 1.90443 A14 1.92698 -0.00022 -0.00026 0.00401 0.00378 1.93076 A15 1.87946 -0.00151 0.00044 -0.01854 -0.01810 1.86136 A16 1.97385 0.00029 0.00018 0.00044 0.00057 1.97442 A17 1.88941 0.00086 0.00053 0.00482 0.00536 1.89477 A18 1.93036 0.00003 -0.00010 0.00237 0.00229 1.93265 A19 1.85797 -0.00024 0.00011 0.00325 0.00336 1.86133 A20 1.93841 -0.00025 -0.00048 -0.00183 -0.00228 1.93612 A21 1.86867 -0.00072 -0.00024 -0.00945 -0.00969 1.85897 A22 2.10310 0.00013 0.00000 0.00114 0.00111 2.10421 A23 2.13051 -0.00053 -0.00018 -0.00173 -0.00191 2.12860 A24 2.00120 0.00026 0.00015 -0.00182 -0.00167 1.99953 A25 2.04276 0.00196 0.00298 -0.04017 -0.03719 2.00557 A26 2.00786 0.00077 0.00054 0.00431 0.00484 2.01271 A27 1.90716 -0.00089 -0.00026 -0.00193 -0.00219 1.90497 A28 1.88928 0.00093 0.00013 0.00302 0.00318 1.89247 A29 1.88993 0.00064 0.00030 -0.00076 -0.00043 1.88950 A30 1.90177 -0.00118 -0.00036 -0.00572 -0.00606 1.89571 A31 1.86258 -0.00035 -0.00042 0.00085 0.00033 1.86291 A32 2.33306 0.00022 0.00036 -0.00102 -0.00078 2.33228 A33 1.91493 0.00161 0.00054 0.00131 0.00171 1.91664 A34 1.96331 -0.00192 -0.00031 -0.01123 -0.01161 1.95170 A35 2.34309 0.00083 0.00015 -0.00039 -0.00027 2.34282 A36 1.91299 -0.00059 -0.00051 -0.00089 -0.00156 1.91143 A37 1.95374 -0.00057 -0.00044 -0.00645 -0.00691 1.94684 A38 1.57892 -0.00105 0.00433 -0.04597 -0.04164 1.53727 A39 1.58359 0.00163 -0.00015 0.00520 0.00511 1.58869 A40 1.86507 0.00032 0.00047 0.00094 0.00127 1.86634 A41 1.86881 -0.00097 -0.00008 -0.00127 -0.00138 1.86743 D1 -0.01955 -0.00013 0.00005 -0.00190 -0.00186 -0.02140 D2 -2.97649 0.00001 0.00010 -0.00268 -0.00258 -2.97908 D3 2.92732 -0.00001 0.00027 0.00439 0.00466 2.93198 D4 -0.02962 0.00013 0.00032 0.00362 0.00393 -0.02569 D5 -0.57607 -0.00016 0.00019 0.00492 0.00512 -0.57096 D6 2.91227 0.00028 0.00023 0.01365 0.01389 2.92616 D7 2.76665 -0.00025 -0.00007 -0.00103 -0.00111 2.76554 D8 -0.02819 0.00020 -0.00003 0.00770 0.00767 -0.02053 D9 0.52938 0.00041 -0.00039 0.00899 0.00859 0.53796 D10 -2.94584 0.00028 -0.00001 0.00299 0.00298 -2.94286 D11 -2.80191 0.00013 -0.00044 0.00888 0.00843 -2.79348 D12 0.00607 0.00001 -0.00006 0.00288 0.00282 0.00889 D13 -0.41509 -0.00046 0.00061 -0.01833 -0.01773 -0.43282 D14 1.67793 0.00104 0.00184 -0.00447 -0.00262 1.67532 D15 -2.56616 -0.00054 0.00203 -0.02495 -0.02289 -2.58905 D16 3.03970 -0.00038 0.00021 -0.01249 -0.01229 3.02740 D17 -1.15047 0.00112 0.00144 0.00138 0.00282 -1.14765 D18 0.88862 -0.00045 0.00163 -0.01910 -0.01745 0.87117 D19 -0.14423 0.00025 -0.00036 0.01888 0.01852 -0.12571 D20 1.91007 0.00068 0.00024 0.02633 0.02658 1.93665 D21 -2.33090 0.00034 0.00021 0.01910 0.01932 -2.31158 D22 -2.23035 -0.00025 -0.00145 0.00834 0.00688 -2.22347 D23 -0.17605 0.00018 -0.00085 0.01579 0.01493 -0.16111 D24 1.86617 -0.00017 -0.00088 0.00856 0.00768 1.87384 D25 1.99621 0.00083 -0.00235 0.02334 0.02099 2.01721 D26 -2.23267 0.00127 -0.00175 0.03079 0.02905 -2.20362 D27 -0.19045 0.00092 -0.00178 0.02356 0.02179 -0.16867 D28 0.69924 0.00178 0.00287 -0.00570 -0.00285 0.69639 D29 -1.47652 0.00173 0.00431 -0.01104 -0.00668 -1.48320 D30 2.74055 0.00099 0.00317 -0.01269 -0.00946 2.73109 D31 0.64013 0.00022 0.00000 -0.01432 -0.01431 0.62582 D32 -2.82391 -0.00034 -0.00010 -0.02248 -0.02257 -2.84648 D33 -1.43248 -0.00084 -0.00083 -0.02260 -0.02343 -1.45591 D34 1.38667 -0.00141 -0.00093 -0.03076 -0.03169 1.35498 D35 2.82245 0.00029 -0.00037 -0.01227 -0.01264 2.80981 D36 -0.64159 -0.00028 -0.00047 -0.02042 -0.02089 -0.66248 D37 1.85857 0.00126 -0.00402 0.02901 0.02493 1.88350 D38 -0.00665 0.00094 -0.00461 0.02874 0.02422 0.01757 D39 0.47114 -0.00103 -0.00082 -0.01456 -0.01537 0.45577 D40 2.05776 0.00036 0.00040 -0.02305 -0.02269 2.03507 D41 2.67026 -0.00023 -0.00012 -0.01096 -0.01106 2.65920 D42 -2.02630 0.00116 0.00110 -0.01945 -0.01838 -2.04468 D43 -1.56797 -0.00148 -0.00061 -0.01759 -0.01818 -1.58614 D44 0.01866 -0.00008 0.00061 -0.02608 -0.02550 -0.00684 D45 -2.05492 0.00042 -0.00046 0.01052 0.01005 -2.04487 D46 2.03312 -0.00038 -0.00097 0.00690 0.00589 2.03902 D47 -0.00398 -0.00034 -0.00092 0.01025 0.00929 0.00530 D48 0.03277 -0.00016 0.00359 -0.03780 -0.03422 -0.00145 D49 2.72502 -0.00139 0.00124 -0.06195 -0.06076 2.66426 D50 -2.66702 0.00051 0.00181 -0.00315 -0.00132 -2.66835 D51 0.02522 -0.00072 -0.00055 -0.02729 -0.02786 -0.00264 D52 -0.01279 0.00064 0.00092 0.01010 0.01103 -0.00176 D53 -2.81310 0.00079 -0.00058 0.03482 0.03413 -2.77897 D54 1.55607 -0.00010 0.00444 -0.01334 -0.00894 1.54712 D55 -0.02709 0.00050 -0.00006 0.03310 0.03301 0.00592 D56 -1.92761 -0.00063 0.00284 -0.03039 -0.02754 -1.95514 D57 2.77242 -0.00004 -0.00166 0.01606 0.01442 2.78684 Item Value Threshold Converged? Maximum Force 0.006919 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.110398 0.001800 NO RMS Displacement 0.025902 0.001200 NO Predicted change in Energy=-5.173300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587965 0.489326 -0.672075 2 6 0 2.018032 0.541669 -0.733936 3 6 0 2.617880 1.748793 -0.977320 4 6 0 2.009903 3.048809 -0.530211 5 6 0 0.477727 2.967551 -0.357116 6 6 0 -0.103589 1.661970 -0.835547 7 1 0 0.097841 -0.477338 -0.677607 8 1 0 2.574598 -0.390440 -0.760363 9 1 0 3.683572 1.808663 -1.215717 10 1 0 2.471306 3.329240 0.440583 11 1 0 0.239025 3.044500 0.727594 12 1 0 -1.182550 1.678395 -0.998531 13 1 0 -0.017072 3.823329 -0.848762 14 1 0 2.279546 3.845632 -1.251882 15 6 0 1.034513 4.031340 -3.535010 16 6 0 0.442409 1.886081 -2.956837 17 6 0 1.821474 1.929055 -3.020172 18 1 0 1.035398 4.833690 -2.784816 19 1 0 -0.279592 1.107068 -3.093110 20 1 0 2.583029 1.203619 -3.221792 21 1 0 0.976946 4.365059 -4.579322 22 8 0 2.237237 3.231106 -3.378387 23 8 0 -0.089631 3.153328 -3.266523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432362 0.000000 3 C 2.408317 1.369745 0.000000 4 C 2.931381 2.515417 1.503192 0.000000 5 C 2.500591 2.898178 2.539740 1.544062 0.000000 6 C 1.371155 2.401391 2.726542 2.546252 1.507105 7 H 1.083831 2.174553 3.375808 4.013903 3.480558 8 H 2.174510 1.085952 2.150642 3.492891 3.979394 9 H 3.408663 2.147419 1.093671 2.192955 3.515346 10 H 3.584703 3.058677 2.128320 1.110844 2.177498 11 H 2.934237 3.400750 3.200709 2.172118 1.113326 12 H 2.157587 3.406741 3.801141 3.505583 2.197694 13 H 3.393062 3.863176 3.356069 2.193167 1.104037 14 H 3.802948 3.354523 2.141632 1.108351 2.195036 15 C 4.576207 4.581608 3.776089 3.308409 3.397156 16 C 2.681838 3.038309 2.944488 3.114080 2.815915 17 C 3.017934 2.681482 2.200000 2.736652 3.158480 18 H 4.851533 4.857275 3.909972 3.036231 3.112426 19 H 2.644933 3.341325 3.644684 3.947227 3.394200 20 H 3.315352 2.635684 2.309997 3.313278 3.968643 21 H 5.517173 5.521700 4.744674 4.381189 4.475408 22 O 4.190654 3.778127 2.847325 2.863044 3.506197 23 O 3.779842 4.204403 3.813632 3.450561 2.970027 6 7 8 9 10 6 C 0.000000 7 H 2.154567 0.000000 8 H 3.375015 2.479662 0.000000 9 H 3.809020 4.286353 2.504640 0.000000 10 H 3.322406 4.623172 3.910110 2.554423 0.000000 11 H 2.114753 3.794451 4.412225 4.143507 2.268596 12 H 1.091325 2.527761 4.295692 4.872708 4.259930 13 H 2.163130 4.305605 4.947769 4.229456 2.845797 14 H 3.258994 4.876237 4.274687 2.474235 1.779851 15 C 3.767797 5.419436 5.442671 4.163764 4.285167 16 C 2.201866 3.301419 3.814876 3.680031 4.212077 17 C 2.924002 3.774817 3.324754 2.595758 3.789410 18 H 3.893167 5.790195 5.810256 4.315748 3.837760 19 H 2.331413 2.913323 3.978774 4.441115 4.999247 20 H 3.622454 3.933784 2.932530 2.366772 4.236005 21 H 4.742373 6.280526 6.304896 5.017452 5.339053 22 O 3.795746 5.061994 4.481457 2.965193 3.827395 23 O 2.852015 4.463112 5.092863 4.500110 4.509100 11 12 13 14 15 11 H 0.000000 12 H 2.620425 0.000000 13 H 1.776811 2.445713 0.000000 14 H 2.953618 4.092336 2.331836 0.000000 15 C 4.447072 4.109191 2.892236 2.607158 0.000000 16 C 3.867600 2.553153 2.899661 3.181475 2.299349 17 C 4.218306 3.629604 3.418120 2.647631 2.303035 18 H 4.021496 4.250411 2.424217 2.207725 1.098434 19 H 4.315134 2.351385 3.533283 4.176007 3.236281 20 H 4.947813 4.398624 4.388016 3.309514 3.239138 21 H 5.518312 4.970277 3.898541 3.610877 1.097848 22 O 4.570203 4.446299 3.439715 2.213924 1.453084 23 O 4.009093 2.917822 2.509927 3.186074 1.451444 16 17 18 19 20 16 C 0.000000 17 C 1.381188 0.000000 18 H 3.011582 3.018313 0.000000 19 H 1.070848 2.257312 3.963831 0.000000 20 H 2.262347 1.070922 3.970331 2.867138 0.000000 21 H 3.010568 3.013021 1.855609 3.795025 3.796985 22 O 2.282149 1.412981 2.089263 3.305654 2.062716 23 O 1.408860 2.282950 2.078785 2.062362 3.308547 21 22 23 21 H 0.000000 22 O 2.077602 0.000000 23 O 2.080702 2.330854 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 -2.016377 0.727421 -0.699093 2 6 0 -2.023716 -0.704898 -0.707425 3 6 0 -1.131263 -1.367658 0.092873 4 6 0 -0.652694 -0.798887 1.399418 5 6 0 -0.744528 0.741480 1.453849 6 6 0 -1.128468 1.358579 0.133567 7 1 0 -2.572230 1.259152 -1.462623 8 1 0 -2.606484 -1.220273 -1.465094 9 1 0 -0.972192 -2.444348 -0.014594 10 1 0 -1.276183 -1.229416 2.211749 11 1 0 -1.539074 1.023684 2.180865 12 1 0 -0.923275 2.427607 0.055679 13 1 0 0.196771 1.175961 1.833427 14 1 0 0.387057 -1.134804 1.585210 15 6 0 2.379502 -0.000112 0.344279 16 6 0 0.649287 0.711075 -0.992726 17 6 0 0.640531 -0.669990 -1.008946 18 1 0 2.277320 -0.003756 1.437944 19 1 0 0.325546 1.460216 -1.686047 20 1 0 0.309659 -1.406759 -1.712203 21 1 0 3.411251 -0.003039 -0.030895 22 8 0 1.692958 -1.158239 -0.202395 23 8 0 1.700566 1.172454 -0.176130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003650 1.0927305 1.0155793 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 383.2000791024 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009857 0.000431 -0.000271 Ang= 1.13 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) = -0.720229249890E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 0.002152567 0.001635258 -0.000680756 2 6 -0.002205671 -0.001021643 0.000969688 3 6 0.008937203 -0.002913234 0.017487364 4 6 -0.002784272 -0.000595197 0.001754928 5 6 0.002766209 -0.001612098 0.001106995 6 6 -0.005451098 -0.001943721 0.017006431 7 1 -0.000386558 -0.000247141 -0.000048664 8 1 -0.000074995 0.000267305 -0.000068439 9 1 -0.001183068 -0.000143425 0.000064449 10 1 0.000268958 0.000379948 -0.000968814 11 1 -0.000937816 0.001124796 -0.000754701 12 1 0.000615277 -0.000729907 0.001004024 13 1 -0.000262289 0.000299887 -0.001071506 14 1 0.000712035 0.002066729 0.001843469 15 6 -0.000302807 0.002817971 -0.000195681 16 6 0.008200474 0.000437519 -0.016772703 17 6 -0.008590255 0.001359997 -0.019514206 18 1 0.000602182 -0.000622911 0.000189842 19 1 -0.000748017 -0.000054170 0.000342693 20 1 0.000169523 -0.000145944 -0.000247767 21 1 -0.000192703 -0.000362359 -0.000489837 22 8 -0.000120016 -0.000265867 -0.000704652 23 8 -0.001184864 0.000268207 -0.000252158 ------------------------------------------------------------------- Cartesian Forces: Max 0.019514206 RMS 0.004798160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019290074 RMS 0.002525238 Search for a local minimum. Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -5.93D-04 DEPred=-5.17D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.8616D+00 5.5542D-01 Trust test= 1.15D+00 RLast= 1.85D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00657 0.01802 0.02028 0.02181 Eigenvalues --- 0.02223 0.02258 0.02326 0.02451 0.02559 Eigenvalues --- 0.03058 0.03952 0.04620 0.05013 0.05515 Eigenvalues --- 0.06583 0.06722 0.07346 0.07518 0.08318 Eigenvalues --- 0.08954 0.09756 0.10218 0.10763 0.12001 Eigenvalues --- 0.12620 0.13595 0.14263 0.15195 0.15197 Eigenvalues --- 0.15683 0.15861 0.19682 0.20763 0.21746 Eigenvalues --- 0.24069 0.25562 0.28293 0.29101 0.31688 Eigenvalues --- 0.31962 0.32250 0.33519 0.33726 0.33735 Eigenvalues --- 0.33789 0.34508 0.34743 0.34877 0.35911 Eigenvalues --- 0.37142 0.37547 0.38515 0.40499 0.42728 Eigenvalues --- 0.45345 0.45900 0.46188 0.52274 0.64407 Eigenvalues --- 0.978471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94748844D-04 EMin= 4.06879017D-03 Quartic linear search produced a step of 0.23560. Iteration 1 RMS(Cart)= 0.02271626 RMS(Int)= 0.00028418 Iteration 2 RMS(Cart)= 0.00047298 RMS(Int)= 0.00007412 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007412 Iteration 1 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70677 -0.00196 0.00051 -0.00548 -0.00498 2.70180 R2 2.59111 -0.00094 0.00158 -0.00284 -0.00122 2.58988 R3 2.04814 0.00040 -0.00022 0.00056 0.00034 2.04848 R4 2.58844 0.00052 0.00266 -0.00065 0.00196 2.59041 R5 2.05215 -0.00027 -0.00035 -0.00148 -0.00183 2.05032 R6 2.84062 0.00180 0.00031 0.00111 0.00137 2.84199 R7 2.06674 -0.00117 0.00087 -0.00267 -0.00180 2.06494 R8 4.15740 0.01929 0.00000 0.00000 0.00000 4.15740 R9 2.91785 -0.00119 0.00101 -0.00597 -0.00503 2.91283 R10 2.09919 -0.00064 0.00074 -0.00057 0.00016 2.09936 R11 2.09448 0.00179 0.00345 0.00342 0.00684 2.10132 R12 2.84802 -0.00007 0.00118 -0.00177 -0.00054 2.84747 R13 2.10388 -0.00046 0.00000 -0.00121 -0.00120 2.10268 R14 2.08633 0.00083 0.00140 0.00327 0.00468 2.09100 R15 2.06231 -0.00077 0.00046 -0.00216 -0.00170 2.06061 R16 4.16092 0.01842 0.00000 0.00000 0.00000 4.16092 R17 4.18371 0.00191 0.02176 0.06233 0.08410 4.26781 R18 2.07574 -0.00032 0.00072 -0.00036 0.00036 2.07610 R19 2.07463 0.00037 -0.00041 0.00080 0.00039 2.07502 R20 2.74593 0.00062 0.00046 0.00336 0.00384 2.74977 R21 2.74283 0.00108 -0.00200 0.00420 0.00222 2.74505 R22 2.61007 -0.00206 -0.00042 -0.00026 -0.00064 2.60942 R23 2.02361 0.00050 -0.00023 0.00155 0.00133 2.02494 R24 2.66236 0.00172 -0.00003 0.00617 0.00613 2.66849 R25 2.02375 0.00027 -0.00053 0.00069 0.00016 2.02391 R26 2.67015 -0.00009 -0.00193 0.00116 -0.00074 2.66941 A1 2.05686 0.00068 0.00068 0.00248 0.00317 2.06003 A2 2.07586 -0.00010 -0.00074 0.00022 -0.00053 2.07533 A3 2.13422 -0.00057 0.00032 -0.00254 -0.00222 2.13200 A4 2.06815 -0.00020 -0.00085 -0.00365 -0.00459 2.06356 A5 2.07302 0.00013 -0.00050 0.00167 0.00120 2.07423 A6 2.12664 0.00001 0.00135 0.00114 0.00253 2.12917 A7 2.13198 -0.00028 -0.00046 -0.00308 -0.00358 2.12839 A8 2.11029 0.00013 -0.00010 -0.00090 -0.00098 2.10931 A9 1.99501 0.00016 0.00018 0.00189 0.00206 1.99707 A10 1.97053 -0.00072 0.00038 0.00077 0.00110 1.97163 A11 1.88627 -0.00017 0.00078 0.00268 0.00333 1.88960 A12 1.90677 0.00216 -0.00027 0.00877 0.00865 1.91542 A13 1.90443 0.00089 0.00224 0.00522 0.00755 1.91198 A14 1.93076 -0.00122 0.00089 -0.00470 -0.00403 1.92673 A15 1.86136 -0.00095 -0.00426 -0.01345 -0.01763 1.84372 A16 1.97442 0.00050 0.00013 -0.00104 -0.00105 1.97337 A17 1.89477 0.00052 0.00126 0.00798 0.00927 1.90404 A18 1.93265 -0.00031 0.00054 -0.00205 -0.00150 1.93115 A19 1.86133 -0.00037 0.00079 0.00488 0.00569 1.86703 A20 1.93612 -0.00014 -0.00054 -0.00352 -0.00404 1.93208 A21 1.85897 -0.00023 -0.00228 -0.00597 -0.00825 1.85072 A22 2.10421 -0.00024 0.00026 0.00113 0.00136 2.10557 A23 2.12860 -0.00046 -0.00045 -0.00587 -0.00635 2.12225 A24 1.99953 0.00058 -0.00039 0.00138 0.00095 2.00047 A25 2.00557 0.00371 -0.00876 -0.01709 -0.02607 1.97950 A26 2.01271 0.00043 0.00114 0.00448 0.00562 2.01833 A27 1.90497 -0.00051 -0.00052 -0.00531 -0.00583 1.89913 A28 1.89247 0.00052 0.00075 0.00507 0.00577 1.89824 A29 1.88950 0.00038 -0.00010 -0.00055 -0.00065 1.88885 A30 1.89571 0.00023 -0.00143 -0.00130 -0.00270 1.89301 A31 1.86291 -0.00118 0.00008 -0.00297 -0.00286 1.86005 A32 2.33228 0.00057 -0.00018 0.00445 0.00418 2.33646 A33 1.91664 -0.00002 0.00040 -0.00412 -0.00381 1.91283 A34 1.95170 -0.00044 -0.00274 -0.00395 -0.00671 1.94500 A35 2.34282 0.00016 -0.00006 0.00103 0.00093 2.34375 A36 1.91143 0.00039 -0.00037 0.00371 0.00340 1.91483 A37 1.94684 -0.00031 -0.00163 0.00011 -0.00160 1.94524 A38 1.53727 -0.00134 -0.00981 -0.02897 -0.03890 1.49837 A39 1.58869 0.00074 0.00120 -0.00336 -0.00212 1.58658 A40 1.86634 0.00073 0.00030 0.00054 0.00068 1.86702 A41 1.86743 0.00008 -0.00033 0.00281 0.00248 1.86991 D1 -0.02140 -0.00020 -0.00044 -0.00154 -0.00202 -0.02342 D2 -2.97908 0.00016 -0.00061 0.00333 0.00271 -2.97637 D3 2.93198 -0.00021 0.00110 -0.00089 0.00016 2.93214 D4 -0.02569 0.00015 0.00093 0.00397 0.00489 -0.02080 D5 -0.57096 -0.00013 0.00121 -0.00022 0.00097 -0.56999 D6 2.92616 0.00018 0.00327 0.01088 0.01413 2.94029 D7 2.76554 -0.00018 -0.00026 -0.00122 -0.00151 2.76404 D8 -0.02053 0.00013 0.00181 0.00987 0.01165 -0.00887 D9 0.53796 0.00042 0.00202 0.01121 0.01325 0.55121 D10 -2.94286 0.00048 0.00070 0.00408 0.00484 -2.93802 D11 -2.79348 0.00006 0.00199 0.00622 0.00818 -2.78530 D12 0.00889 0.00012 0.00067 -0.00091 -0.00023 0.00866 D13 -0.43282 -0.00018 -0.00418 -0.01953 -0.02373 -0.45655 D14 1.67532 0.00038 -0.00062 -0.01066 -0.01122 1.66410 D15 -2.58905 0.00031 -0.00539 -0.02048 -0.02572 -2.61477 D16 3.02740 -0.00024 -0.00290 -0.01240 -0.01536 3.01204 D17 -1.14765 0.00031 0.00067 -0.00353 -0.00284 -1.15049 D18 0.87117 0.00024 -0.00411 -0.01335 -0.01735 0.85382 D19 -0.12571 -0.00006 0.00436 0.01683 0.02113 -0.10458 D20 1.93665 0.00013 0.00626 0.02757 0.03383 1.97047 D21 -2.31158 -0.00001 0.00455 0.02392 0.02846 -2.28312 D22 -2.22347 0.00001 0.00162 0.00935 0.01093 -2.21254 D23 -0.16111 0.00019 0.00352 0.02009 0.02362 -0.13749 D24 1.87384 0.00005 0.00181 0.01644 0.01826 1.89210 D25 2.01721 0.00133 0.00495 0.02531 0.03019 2.04740 D26 -2.20362 0.00152 0.00684 0.03605 0.04289 -2.16074 D27 -0.16867 0.00138 0.00513 0.03240 0.03752 -0.13114 D28 0.69639 0.00040 -0.00067 -0.01709 -0.01745 0.67894 D29 -1.48320 0.00063 -0.00157 -0.02099 -0.02216 -1.50536 D30 2.73109 0.00079 -0.00223 -0.01674 -0.01875 2.71234 D31 0.62582 0.00023 -0.00337 -0.00896 -0.01226 0.61355 D32 -2.84648 -0.00024 -0.00532 -0.02069 -0.02599 -2.87247 D33 -1.45591 -0.00046 -0.00552 -0.02140 -0.02689 -1.48280 D34 1.35498 -0.00093 -0.00746 -0.03313 -0.04062 1.31437 D35 2.80981 0.00009 -0.00298 -0.01527 -0.01823 2.79159 D36 -0.66248 -0.00038 -0.00492 -0.02700 -0.03195 -0.69443 D37 1.88350 -0.00104 0.00587 0.02468 0.03070 1.91420 D38 0.01757 -0.00174 0.00571 0.02428 0.02997 0.04754 D39 0.45577 -0.00026 -0.00362 0.01114 0.00756 0.46333 D40 2.03507 0.00008 -0.00535 -0.00121 -0.00655 2.02852 D41 2.65920 0.00020 -0.00261 0.01284 0.01027 2.66947 D42 -2.04468 0.00054 -0.00433 0.00050 -0.00384 -2.04852 D43 -1.58614 0.00004 -0.00428 0.00951 0.00531 -1.58084 D44 -0.00684 0.00038 -0.00601 -0.00283 -0.00880 -0.01564 D45 -2.04487 0.00074 0.00237 0.00947 0.01185 -2.03302 D46 2.03902 -0.00029 0.00139 0.00141 0.00282 2.04183 D47 0.00530 -0.00022 0.00219 0.00427 0.00643 0.01173 D48 -0.00145 -0.00014 -0.00806 -0.02256 -0.03069 -0.03214 D49 2.66426 0.00044 -0.01431 -0.00905 -0.02338 2.64088 D50 -2.66835 -0.00030 -0.00031 -0.01107 -0.01140 -2.67975 D51 -0.00264 0.00027 -0.00656 0.00244 -0.00409 -0.00673 D52 -0.00176 -0.00003 0.00260 -0.00419 -0.00162 -0.00338 D53 -2.77897 -0.00043 0.00804 0.00212 0.01003 -2.76894 D54 1.54712 -0.00157 -0.00211 -0.03097 -0.03324 1.51389 D55 0.00592 -0.00040 0.00778 0.00034 0.00808 0.01400 D56 -1.95514 -0.00105 -0.00649 -0.02072 -0.02731 -1.98245 D57 2.78684 0.00013 0.00340 0.01059 0.01400 2.80084 Item Value Threshold Converged? Maximum Force 0.002530 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.113052 0.001800 NO RMS Displacement 0.022985 0.001200 NO Predicted change in Energy=-2.246648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600310 0.480860 -0.662869 2 6 0 2.027010 0.542670 -0.732359 3 6 0 2.611845 1.755776 -0.988078 4 6 0 1.995616 3.048751 -0.529548 5 6 0 0.465960 2.959777 -0.361758 6 6 0 -0.103626 1.645078 -0.828277 7 1 0 0.117438 -0.489653 -0.658725 8 1 0 2.590390 -0.384185 -0.759412 9 1 0 3.673509 1.824648 -1.237405 10 1 0 2.460009 3.331523 0.439238 11 1 0 0.211716 3.059445 0.716900 12 1 0 -1.184583 1.643648 -0.971658 13 1 0 -0.032430 3.805295 -0.872713 14 1 0 2.260942 3.863496 -1.238256 15 6 0 1.058925 4.038523 -3.533207 16 6 0 0.435691 1.897916 -2.948046 17 6 0 1.813836 1.919225 -3.031718 18 1 0 1.095223 4.835364 -2.777755 19 1 0 -0.305065 1.136330 -3.087641 20 1 0 2.562133 1.180803 -3.236261 21 1 0 0.989310 4.375231 -4.576042 22 8 0 2.248848 3.211574 -3.400513 23 8 0 -0.077042 3.178351 -3.250756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429729 0.000000 3 C 2.403632 1.370784 0.000000 4 C 2.925529 2.514470 1.503919 0.000000 5 C 2.500750 2.901143 2.539039 1.541401 0.000000 6 C 1.370508 2.400857 2.722421 2.542902 1.506818 7 H 1.084010 2.171999 3.372313 4.008060 3.479688 8 H 2.172106 1.084984 2.152250 3.491653 3.981635 9 H 3.403000 2.146974 1.092720 2.194268 3.513352 10 H 3.577625 3.055786 2.131494 1.110931 2.180830 11 H 2.950232 3.424880 3.219802 2.176246 1.112689 12 H 2.152503 3.403490 3.798119 3.504774 2.197377 13 H 3.390614 3.860792 3.347541 2.191596 1.106512 14 H 3.811955 3.367275 2.151327 1.111969 2.192468 15 C 4.594142 4.582895 3.755021 3.298334 3.401969 16 C 2.693916 3.046023 2.932120 3.099503 2.795953 17 C 3.025391 2.688382 2.200000 2.751313 3.166734 18 H 4.866148 4.845524 3.871299 3.009507 3.122634 19 H 2.669993 3.367248 3.646950 3.936283 3.368958 20 H 3.310743 2.638768 2.321076 3.337134 3.977620 21 H 5.534472 5.526233 4.729446 4.375650 4.476338 22 O 4.203472 3.780385 2.840943 2.886707 3.532156 23 O 3.799003 4.209058 3.791246 3.423109 2.947700 6 7 8 9 10 6 C 0.000000 7 H 2.152834 0.000000 8 H 3.373481 2.477247 0.000000 9 H 3.803469 4.282114 2.506106 0.000000 10 H 3.320077 4.614602 3.906437 2.560153 0.000000 11 H 2.118359 3.807536 4.438038 4.162696 2.281654 12 H 1.090425 2.518761 4.290405 4.868720 4.257065 13 H 2.161846 4.302886 4.944064 4.217812 2.856208 14 H 3.268125 4.886755 4.287263 2.480373 1.771047 15 C 3.794305 5.445496 5.440559 4.124076 4.271206 16 C 2.201866 3.323065 3.826334 3.662666 4.198426 17 C 2.933764 3.783062 3.327478 2.585901 3.802585 18 H 3.926274 5.813963 5.792489 4.252605 3.804369 19 H 2.324678 2.953296 4.014508 4.441419 4.990328 20 H 3.622183 3.925640 2.929978 2.375945 4.259732 21 H 4.763821 6.306555 6.307311 4.985669 5.329664 22 O 3.821576 5.075371 4.474545 2.938071 3.847423 23 O 2.867060 4.495631 5.100358 4.466847 4.480640 11 12 13 14 15 11 H 0.000000 12 H 2.608708 0.000000 13 H 1.772785 2.451523 0.000000 14 H 2.944225 4.107364 2.323050 0.000000 15 C 4.442945 4.162967 2.885078 2.596589 0.000000 16 C 3.851122 2.568278 2.857313 3.180947 2.305002 17 C 4.233087 3.648329 3.409876 2.682647 2.304952 18 H 4.018343 4.318166 2.441685 2.161824 1.098627 19 H 4.294178 2.346978 3.479023 4.176368 3.237549 20 H 4.968021 4.402333 4.382473 3.358509 3.242588 21 H 5.509191 5.017863 3.883738 3.608287 1.098055 22 O 4.596318 4.488449 3.456371 2.258429 1.455118 23 O 3.979926 2.962473 2.459702 3.160023 1.452617 16 17 18 19 20 16 C 0.000000 17 C 1.380847 0.000000 18 H 3.015391 3.014095 0.000000 19 H 1.071550 2.259601 3.967328 0.000000 20 H 2.262537 1.071006 3.964577 2.871392 0.000000 21 H 3.015619 3.016081 1.859241 3.792259 3.804360 22 O 2.284285 1.412590 2.086953 3.305601 2.061348 23 O 1.412105 2.282278 2.084137 2.061177 3.309932 21 22 23 21 H 0.000000 22 O 2.079039 0.000000 23 O 2.079907 2.330943 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 -2.038925 0.660581 -0.727939 2 6 0 -2.018655 -0.767526 -0.662956 3 6 0 -1.102857 -1.366157 0.162879 4 6 0 -0.640147 -0.719532 1.439416 5 6 0 -0.749336 0.817694 1.408887 6 6 0 -1.158884 1.353799 0.061534 7 1 0 -2.612823 1.141367 -1.511879 8 1 0 -2.594293 -1.332735 -1.388470 9 1 0 -0.917968 -2.441743 0.108395 10 1 0 -1.253987 -1.119274 2.274625 11 1 0 -1.525595 1.141979 2.137130 12 1 0 -0.991874 2.423081 -0.071779 13 1 0 0.197225 1.282802 1.743647 14 1 0 0.404666 -1.029465 1.660285 15 6 0 2.382063 0.020337 0.344955 16 6 0 0.639756 0.677534 -1.013535 17 6 0 0.648833 -0.703102 -0.991218 18 1 0 2.273355 0.034544 1.438098 19 1 0 0.320370 1.406552 -1.730993 20 1 0 0.319273 -1.464168 -1.668878 21 1 0 3.414117 0.022154 -0.029992 22 8 0 1.709965 -1.159507 -0.178135 23 8 0 1.689591 1.171150 -0.208406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9039951 1.0901513 1.0132407 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 383.0889948540 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.023721 -0.001103 -0.005105 Ang= 2.78 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) = -0.746911978314E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 0.000930547 0.000243517 -0.000660001 2 6 -0.001026722 0.000252520 -0.000154574 3 6 0.009190826 -0.002372530 0.017599822 4 6 -0.001051481 0.001464823 0.000273999 5 6 0.001037676 -0.000363478 0.000685909 6 6 -0.005543718 -0.001219136 0.017660000 7 1 -0.000484466 -0.000400755 -0.000051914 8 1 0.000350046 -0.000000439 -0.000061156 9 1 -0.000746688 0.000076614 0.000102274 10 1 -0.000119485 -0.000549017 -0.000521505 11 1 -0.000365369 0.000559932 -0.000563631 12 1 0.000174614 -0.000300188 0.000254322 13 1 0.000021477 -0.000173318 -0.000859632 14 1 0.000436421 -0.000180865 0.001875786 15 6 0.000146105 0.000598207 -0.000030993 16 6 0.006704210 0.001907979 -0.018017820 17 6 -0.008149108 0.001547667 -0.017751804 18 1 0.000003858 -0.000747939 -0.000087416 19 1 -0.000256609 -0.000019365 0.000735521 20 1 0.000115039 -0.000250097 -0.000147495 21 1 -0.000106686 -0.000181238 -0.000154583 22 8 -0.001012839 0.000067579 -0.000350509 23 8 -0.000247649 0.000039529 0.000225397 ------------------------------------------------------------------- Cartesian Forces: Max 0.018017820 RMS 0.004691574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017907824 RMS 0.002323151 Search for a local minimum. Step number 15 out of a maximum of 134 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 13 14 15 DE= -2.67D-04 DEPred=-2.25D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.8616D+00 5.4064D-01 Trust test= 1.19D+00 RLast= 1.80D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00411 0.00599 0.01509 0.02033 0.02181 Eigenvalues --- 0.02224 0.02262 0.02327 0.02476 0.02563 Eigenvalues --- 0.03037 0.04018 0.04624 0.04989 0.05549 Eigenvalues --- 0.06678 0.06706 0.07361 0.07501 0.08338 Eigenvalues --- 0.08949 0.10058 0.10168 0.10825 0.12134 Eigenvalues --- 0.12787 0.13750 0.14371 0.15056 0.15168 Eigenvalues --- 0.15683 0.16046 0.19814 0.20731 0.21908 Eigenvalues --- 0.24075 0.25576 0.28338 0.29190 0.31846 Eigenvalues --- 0.31971 0.32316 0.33548 0.33701 0.33739 Eigenvalues --- 0.33915 0.34470 0.34689 0.34756 0.35863 Eigenvalues --- 0.37118 0.37385 0.38692 0.40492 0.42823 Eigenvalues --- 0.45138 0.45667 0.46636 0.52227 0.62516 Eigenvalues --- 0.977571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.27299635D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28278 -0.28278 Iteration 1 RMS(Cart)= 0.01118278 RMS(Int)= 0.00007251 Iteration 2 RMS(Cart)= 0.00008577 RMS(Int)= 0.00002365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002365 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70180 0.00025 -0.00141 0.00057 -0.00083 2.70096 R2 2.58988 0.00046 -0.00035 0.00132 0.00098 2.59087 R3 2.04848 0.00057 0.00010 0.00177 0.00187 2.05035 R4 2.59041 0.00007 0.00056 0.00044 0.00098 2.59139 R5 2.05032 0.00018 -0.00052 0.00030 -0.00022 2.05010 R6 2.84199 0.00080 0.00039 0.00270 0.00308 2.84507 R7 2.06494 -0.00074 -0.00051 -0.00209 -0.00260 2.06234 R8 4.15740 0.01791 0.00000 0.00000 0.00000 4.15740 R9 2.91283 -0.00038 -0.00142 -0.00026 -0.00170 2.91113 R10 2.09936 -0.00064 0.00005 -0.00143 -0.00138 2.09797 R11 2.10132 -0.00036 0.00193 0.00011 0.00203 2.10335 R12 2.84747 -0.00028 -0.00015 0.00043 0.00028 2.84776 R13 2.10268 -0.00041 -0.00034 -0.00113 -0.00147 2.10120 R14 2.09100 0.00025 0.00132 0.00141 0.00273 2.09374 R15 2.06061 -0.00021 -0.00048 -0.00047 -0.00095 2.05966 R16 4.16092 0.01757 0.00000 0.00000 0.00000 4.16092 R17 4.26781 0.00206 0.02378 0.02184 0.04562 4.31344 R18 2.07610 -0.00060 0.00010 -0.00217 -0.00207 2.07404 R19 2.07502 0.00010 0.00011 -0.00023 -0.00012 2.07491 R20 2.74977 -0.00027 0.00109 -0.00149 -0.00039 2.74938 R21 2.74505 0.00002 0.00063 -0.00230 -0.00167 2.74338 R22 2.60942 -0.00187 -0.00018 -0.00318 -0.00336 2.60607 R23 2.02494 0.00010 0.00038 0.00020 0.00057 2.02551 R24 2.66849 0.00015 0.00173 -0.00064 0.00108 2.66958 R25 2.02391 0.00028 0.00004 0.00058 0.00063 2.02454 R26 2.66941 -0.00042 -0.00021 -0.00237 -0.00256 2.66684 A1 2.06003 0.00026 0.00090 0.00194 0.00283 2.06286 A2 2.07533 0.00014 -0.00015 0.00085 0.00071 2.07604 A3 2.13200 -0.00037 -0.00063 -0.00257 -0.00319 2.12881 A4 2.06356 0.00014 -0.00130 0.00118 -0.00016 2.06341 A5 2.07423 0.00025 0.00034 0.00175 0.00210 2.07633 A6 2.12917 -0.00040 0.00071 -0.00211 -0.00138 2.12779 A7 2.12839 -0.00057 -0.00101 -0.00115 -0.00219 2.12621 A8 2.10931 0.00050 -0.00028 0.00197 0.00170 2.11101 A9 1.99707 0.00015 0.00058 -0.00017 0.00042 1.99749 A10 1.97163 0.00035 0.00031 0.00224 0.00251 1.97414 A11 1.88960 -0.00060 0.00094 -0.00019 0.00071 1.89031 A12 1.91542 0.00114 0.00245 -0.00387 -0.00138 1.91405 A13 1.91198 0.00030 0.00213 0.00311 0.00527 1.91725 A14 1.92673 -0.00131 -0.00114 -0.00095 -0.00214 1.92459 A15 1.84372 0.00010 -0.00499 -0.00048 -0.00544 1.83829 A16 1.97337 0.00025 -0.00030 0.00125 0.00086 1.97422 A17 1.90404 0.00017 0.00262 0.00376 0.00638 1.91042 A18 1.93115 -0.00013 -0.00042 -0.00063 -0.00105 1.93011 A19 1.86703 -0.00014 0.00161 0.00264 0.00424 1.87127 A20 1.93208 -0.00018 -0.00114 -0.00465 -0.00577 1.92631 A21 1.85072 0.00002 -0.00233 -0.00232 -0.00465 1.84607 A22 2.10557 -0.00031 0.00038 0.00220 0.00254 2.10811 A23 2.12225 -0.00005 -0.00179 -0.00168 -0.00347 2.11878 A24 2.00047 0.00040 0.00027 0.00130 0.00158 2.00205 A25 1.97950 0.00334 -0.00737 -0.00502 -0.01246 1.96704 A26 2.01833 0.00026 0.00159 0.00418 0.00577 2.02410 A27 1.89913 -0.00026 -0.00165 -0.00181 -0.00346 1.89568 A28 1.89824 0.00008 0.00163 -0.00040 0.00121 1.89946 A29 1.88885 0.00027 -0.00019 0.00026 0.00006 1.88891 A30 1.89301 -0.00008 -0.00076 -0.00212 -0.00288 1.89013 A31 1.86005 -0.00032 -0.00081 -0.00044 -0.00124 1.85881 A32 2.33646 0.00027 0.00118 0.00398 0.00516 2.34162 A33 1.91283 0.00019 -0.00108 0.00125 0.00014 1.91298 A34 1.94500 -0.00023 -0.00190 -0.00228 -0.00418 1.94081 A35 2.34375 -0.00011 0.00026 0.00080 0.00105 2.34480 A36 1.91483 0.00030 0.00096 -0.00109 -0.00010 1.91473 A37 1.94524 -0.00004 -0.00045 -0.00026 -0.00073 1.94451 A38 1.49837 -0.00047 -0.01100 0.00320 -0.00783 1.49054 A39 1.58658 0.00111 -0.00060 -0.00144 -0.00202 1.58455 A40 1.86702 0.00005 0.00019 0.00111 0.00127 1.86828 A41 1.86991 -0.00021 0.00070 -0.00078 -0.00008 1.86983 D1 -0.02342 -0.00020 -0.00057 0.00263 0.00205 -0.02137 D2 -2.97637 -0.00010 0.00077 -0.00183 -0.00108 -2.97744 D3 2.93214 -0.00009 0.00005 0.00369 0.00374 2.93588 D4 -0.02080 0.00001 0.00138 -0.00077 0.00061 -0.02019 D5 -0.56999 0.00025 0.00027 0.00760 0.00788 -0.56211 D6 2.94029 0.00007 0.00400 0.00145 0.00545 2.94574 D7 2.76404 0.00008 -0.00043 0.00609 0.00567 2.76970 D8 -0.00887 -0.00010 0.00330 -0.00006 0.00324 -0.00563 D9 0.55121 -0.00019 0.00375 -0.00609 -0.00235 0.54886 D10 -2.93802 0.00016 0.00137 -0.00387 -0.00249 -2.94052 D11 -2.78530 -0.00022 0.00231 -0.00102 0.00128 -2.78402 D12 0.00866 0.00013 -0.00007 0.00119 0.00113 0.00979 D13 -0.45655 0.00023 -0.00671 -0.00216 -0.00888 -0.46543 D14 1.66410 0.00042 -0.00317 0.00309 -0.00007 1.66403 D15 -2.61477 0.00082 -0.00727 0.00037 -0.00686 -2.62163 D16 3.01204 -0.00018 -0.00434 -0.00466 -0.00902 3.00302 D17 -1.15049 0.00001 -0.00080 0.00059 -0.00021 -1.15070 D18 0.85382 0.00041 -0.00491 -0.00213 -0.00700 0.84682 D19 -0.10458 -0.00012 0.00598 0.01172 0.01769 -0.08689 D20 1.97047 -0.00003 0.00956 0.01837 0.02795 1.99842 D21 -2.28312 0.00003 0.00805 0.01742 0.02548 -2.25764 D22 -2.21254 0.00019 0.00309 0.00828 0.01135 -2.20119 D23 -0.13749 0.00029 0.00668 0.01493 0.02161 -0.11589 D24 1.89210 0.00034 0.00516 0.01398 0.01914 1.91125 D25 2.04740 0.00064 0.00854 0.00758 0.01610 2.06349 D26 -2.16074 0.00074 0.01213 0.01423 0.02635 -2.13438 D27 -0.13114 0.00079 0.01061 0.01328 0.02389 -0.10725 D28 0.67894 0.00084 -0.00494 0.00544 0.00057 0.67951 D29 -1.50536 0.00050 -0.00627 0.00598 -0.00016 -1.50552 D30 2.71234 0.00076 -0.00530 0.00306 -0.00219 2.71015 D31 0.61355 -0.00016 -0.00347 -0.01546 -0.01890 0.59465 D32 -2.87247 -0.00007 -0.00735 -0.01033 -0.01766 -2.89013 D33 -1.48280 -0.00042 -0.00760 -0.02264 -0.03023 -1.51303 D34 1.31437 -0.00033 -0.01149 -0.01751 -0.02900 1.28537 D35 2.79159 -0.00028 -0.00515 -0.01898 -0.02412 2.76747 D36 -0.69443 -0.00019 -0.00904 -0.01385 -0.02289 -0.71732 D37 1.91420 -0.00102 0.00868 -0.00201 0.00672 1.92093 D38 0.04754 -0.00099 0.00847 -0.00321 0.00524 0.05278 D39 0.46333 -0.00080 0.00214 0.00247 0.00462 0.46795 D40 2.02852 0.00022 -0.00185 0.00185 0.00000 2.02852 D41 2.66947 -0.00046 0.00290 0.00665 0.00957 2.67904 D42 -2.04852 0.00055 -0.00109 0.00604 0.00495 -2.04357 D43 -1.58084 -0.00058 0.00150 0.00409 0.00561 -1.57522 D44 -0.01564 0.00043 -0.00249 0.00347 0.00099 -0.01465 D45 -2.03302 0.00007 0.00335 -0.00295 0.00041 -2.03262 D46 2.04183 -0.00025 0.00080 -0.00649 -0.00568 2.03615 D47 0.01173 -0.00037 0.00182 -0.00551 -0.00369 0.00804 D48 -0.03214 0.00022 -0.00868 0.00513 -0.00357 -0.03571 D49 2.64088 0.00064 -0.00661 0.00339 -0.00322 2.63766 D50 -2.67975 -0.00031 -0.00322 -0.00172 -0.00495 -2.68470 D51 -0.00673 0.00011 -0.00116 -0.00346 -0.00461 -0.01133 D52 -0.00338 0.00016 -0.00046 0.00559 0.00513 0.00175 D53 -2.76894 -0.00036 0.00284 -0.00130 0.00152 -2.76742 D54 1.51389 -0.00050 -0.00940 0.00279 -0.00665 1.50724 D55 0.01400 -0.00034 0.00228 -0.00011 0.00217 0.01617 D56 -1.98245 -0.00022 -0.00772 0.00184 -0.00591 -1.98836 D57 2.80084 -0.00007 0.00396 -0.00105 0.00291 2.80375 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.041227 0.001800 NO RMS Displacement 0.011191 0.001200 NO Predicted change in Energy=-8.083543D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606564 0.477831 -0.665607 2 6 0 2.032436 0.542932 -0.739866 3 6 0 2.613945 1.759346 -0.990193 4 6 0 1.991948 3.047989 -0.522017 5 6 0 0.462237 2.958473 -0.363539 6 6 0 -0.103981 1.639732 -0.823184 7 1 0 0.124706 -0.494292 -0.662212 8 1 0 2.599595 -0.381320 -0.771910 9 1 0 3.673561 1.834055 -1.240520 10 1 0 2.455680 3.327067 0.447318 11 1 0 0.193431 3.076137 0.708954 12 1 0 -1.185623 1.630138 -0.956948 13 1 0 -0.033889 3.796396 -0.892043 14 1 0 2.259530 3.869659 -1.223535 15 6 0 1.066509 4.038835 -3.534917 16 6 0 0.432314 1.903842 -2.942346 17 6 0 1.808452 1.915613 -3.031457 18 1 0 1.117039 4.835498 -2.781687 19 1 0 -0.318370 1.150789 -3.077452 20 1 0 2.552038 1.171950 -3.235934 21 1 0 0.990905 4.368756 -4.579438 22 8 0 2.250038 3.202469 -3.406401 23 8 0 -0.073096 3.188550 -3.241924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429288 0.000000 3 C 2.403584 1.371306 0.000000 4 C 2.923289 2.514838 1.505547 0.000000 5 C 2.503130 2.905510 2.541741 1.540501 0.000000 6 C 1.371028 2.402954 2.725678 2.542992 1.506968 7 H 1.084998 2.172854 3.373835 4.006744 3.482056 8 H 2.172928 1.084868 2.151814 3.491682 3.986137 9 H 3.402402 2.147311 1.091344 2.194927 3.513689 10 H 3.574350 3.056133 2.132894 1.110199 2.183384 11 H 2.968382 3.449369 3.237272 2.179620 1.111909 12 H 2.150494 3.403681 3.801910 3.506626 2.198193 13 H 3.387377 3.857186 3.342189 2.191129 1.107958 14 H 3.814194 3.369365 2.152552 1.113045 2.190917 15 C 4.596219 4.578937 3.750500 3.303903 3.404403 16 C 2.692101 3.043581 2.931091 3.098310 2.786285 17 C 3.018112 2.680637 2.200000 2.759210 3.165066 18 H 4.871102 4.840775 3.861721 3.011106 3.130404 19 H 2.669339 3.370473 3.650406 3.932834 3.352968 20 H 3.297461 2.626025 2.322116 3.346427 3.976127 21 H 5.532186 5.519423 4.725036 4.382828 4.476851 22 O 4.199596 3.772386 2.837797 2.900025 3.537623 23 O 3.800966 4.206287 3.785909 3.417903 2.936770 6 7 8 9 10 6 C 0.000000 7 H 2.152270 0.000000 8 H 3.375886 2.479893 0.000000 9 H 3.805490 4.283691 2.506170 0.000000 10 H 3.318605 4.611646 3.906324 2.561468 0.000000 11 H 2.121122 3.825282 4.465042 4.177861 2.291111 12 H 1.089924 2.513371 4.290464 4.871721 4.255657 13 H 2.158901 4.299764 4.939937 4.209204 2.865678 14 H 3.273994 4.890462 4.288407 2.478599 1.767663 15 C 3.805159 5.448730 5.433445 4.113639 4.277219 16 C 2.201865 3.323353 3.824901 3.661525 4.196356 17 C 2.934277 3.775707 3.317734 2.587033 3.809591 18 H 3.942023 5.820958 5.783802 4.233161 3.807072 19 H 2.316625 2.955671 4.022114 4.447098 4.985534 20 H 3.618649 3.910543 2.913130 2.382829 4.268508 21 H 4.770303 6.304299 6.296696 4.976919 5.338442 22 O 3.828389 5.070862 4.461645 2.930872 3.861213 23 O 2.872297 4.500818 5.097864 4.458443 4.474863 11 12 13 14 15 11 H 0.000000 12 H 2.601525 0.000000 13 H 1.770209 2.454257 0.000000 14 H 2.938190 4.117718 2.318410 0.000000 15 C 4.438411 4.185671 2.873053 2.606608 0.000000 16 C 3.842308 2.575740 2.828930 3.187078 2.304678 17 C 4.236247 3.653707 3.392441 2.700065 2.304782 18 H 4.016588 4.348133 2.444406 2.160085 1.097533 19 H 4.278525 2.340608 3.443280 4.180291 3.235424 20 H 4.975048 4.401571 4.366756 3.378305 3.242717 21 H 5.502174 5.035845 3.869713 3.622236 1.097993 22 O 4.602362 4.502867 3.448343 2.282572 1.454911 23 O 3.961453 2.981188 2.427541 3.158948 1.451733 16 17 18 19 20 16 C 0.000000 17 C 1.379071 0.000000 18 H 3.014841 3.011007 0.000000 19 H 1.071853 2.260628 3.965470 0.000000 20 H 2.261656 1.071338 3.960700 2.874857 0.000000 21 H 3.011295 3.013725 1.861630 3.784900 3.802855 22 O 2.281644 1.411233 2.083444 3.303682 2.059920 23 O 1.412678 2.281422 2.083430 2.059048 3.310293 21 22 23 21 H 0.000000 22 O 2.078860 0.000000 23 O 2.077000 2.328991 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 -2.040025 0.639345 -0.741276 2 6 0 -2.011809 -0.786893 -0.652325 3 6 0 -1.096525 -1.366259 0.188549 4 6 0 -0.643695 -0.690882 1.455625 5 6 0 -0.748137 0.844792 1.392845 6 6 0 -1.167620 1.354335 0.038093 7 1 0 -2.615708 1.104768 -1.534493 8 1 0 -2.581868 -1.369325 -1.368387 9 1 0 -0.905644 -2.440291 0.156142 10 1 0 -1.258942 -1.076559 2.295426 11 1 0 -1.507654 1.194678 2.125687 12 1 0 -1.014828 2.422699 -0.114184 13 1 0 0.207071 1.313220 1.702241 14 1 0 0.400221 -0.997102 1.690865 15 6 0 2.383932 0.022668 0.342027 16 6 0 0.637718 0.665656 -1.017695 17 6 0 0.647350 -0.712940 -0.982808 18 1 0 2.277032 0.041005 1.434188 19 1 0 0.318881 1.392234 -1.738316 20 1 0 0.315310 -1.481309 -1.651481 21 1 0 3.413135 0.025314 -0.040495 22 8 0 1.710952 -1.160979 -0.170657 23 8 0 1.687282 1.167445 -0.216269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9031380 1.0905942 1.0136146 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 383.1159747560 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008046 -0.000117 -0.000818 Ang= 0.93 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) = -0.757861736105E-02 A.U. after 14 cycles NFock= 13 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 -0.000000045 0.000257792 -0.000402284 2 6 -0.000451862 0.001007865 0.000091884 3 6 0.007634427 -0.002246124 0.018388030 4 6 -0.000222600 0.001509299 -0.000998962 5 6 0.000177048 -0.000097050 0.000136006 6 6 -0.004249363 -0.002017099 0.018333506 7 1 -0.000147581 -0.000081509 -0.000024333 8 1 0.000223145 -0.000122653 -0.000123870 9 1 -0.000259484 0.000117579 -0.000059686 10 1 -0.000317080 -0.000847196 -0.000073674 11 1 0.000041971 0.000193712 -0.000323845 12 1 -0.000038341 -0.000040305 0.000077574 13 1 0.000257320 -0.000212287 -0.000623162 14 1 0.000241865 -0.000675674 0.001809688 15 6 0.000343143 0.000200541 -0.000244524 16 6 0.004396051 0.001608369 -0.018220527 17 6 -0.006869468 0.001099870 -0.017870436 18 1 -0.000188896 -0.000116699 0.000031596 19 1 -0.000000252 -0.000146005 0.000621191 20 1 0.000053552 -0.000253788 -0.000210096 21 1 0.000086191 0.000209632 -0.000138428 22 8 0.000038099 0.000834835 -0.000527552 23 8 -0.000747840 -0.000183105 0.000351904 ------------------------------------------------------------------- Cartesian Forces: Max 0.018388030 RMS 0.004653495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018331507 RMS 0.002382392 Search for a local minimum. Step number 16 out of a maximum of 134 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 13 14 15 16 DE= -1.09D-04 DEPred=-8.08D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.8616D+00 3.2007D-01 Trust test= 1.35D+00 RLast= 1.07D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00409 0.00509 0.01216 0.02032 0.02182 Eigenvalues --- 0.02222 0.02273 0.02327 0.02469 0.02560 Eigenvalues --- 0.02889 0.04114 0.04620 0.04958 0.05850 Eigenvalues --- 0.06697 0.06750 0.07451 0.07479 0.08317 Eigenvalues --- 0.08952 0.09889 0.10302 0.10909 0.12185 Eigenvalues --- 0.12874 0.13991 0.14183 0.15114 0.15225 Eigenvalues --- 0.15688 0.15844 0.19759 0.20928 0.21900 Eigenvalues --- 0.24186 0.25652 0.28362 0.29236 0.31713 Eigenvalues --- 0.31871 0.32196 0.33640 0.33733 0.33785 Eigenvalues --- 0.33945 0.34537 0.34621 0.34789 0.35958 Eigenvalues --- 0.37074 0.37223 0.38975 0.40498 0.42880 Eigenvalues --- 0.44969 0.45850 0.47012 0.52022 0.65813 Eigenvalues --- 0.960831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-5.15192000D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47453 -0.38995 -0.08458 Iteration 1 RMS(Cart)= 0.00805478 RMS(Int)= 0.00005583 Iteration 2 RMS(Cart)= 0.00006712 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70096 0.00013 -0.00082 -0.00008 -0.00089 2.70008 R2 2.59087 -0.00029 0.00036 -0.00062 -0.00025 2.59062 R3 2.05035 0.00014 0.00092 0.00048 0.00140 2.05175 R4 2.59139 -0.00057 0.00063 -0.00051 0.00012 2.59152 R5 2.05010 0.00022 -0.00026 0.00070 0.00044 2.05054 R6 2.84507 -0.00015 0.00158 0.00117 0.00275 2.84782 R7 2.06234 -0.00023 -0.00139 -0.00085 -0.00224 2.06010 R8 4.15740 0.01833 0.00000 0.00000 0.00000 4.15740 R9 2.91113 -0.00063 -0.00123 -0.00030 -0.00155 2.90958 R10 2.09797 -0.00041 -0.00064 -0.00085 -0.00149 2.09648 R11 2.10335 -0.00084 0.00154 -0.00175 -0.00021 2.10314 R12 2.84776 -0.00064 0.00009 -0.00045 -0.00037 2.84739 R13 2.10120 -0.00030 -0.00080 -0.00073 -0.00153 2.09968 R14 2.09374 0.00002 0.00169 -0.00003 0.00167 2.09540 R15 2.05966 0.00003 -0.00059 0.00011 -0.00049 2.05917 R16 4.16092 0.01820 0.00000 0.00000 0.00000 4.16092 R17 4.31344 0.00168 0.02876 0.00728 0.03604 4.34948 R18 2.07404 -0.00007 -0.00095 -0.00036 -0.00131 2.07272 R19 2.07491 0.00019 -0.00002 0.00035 0.00033 2.07524 R20 2.74938 0.00026 0.00014 0.00101 0.00115 2.75054 R21 2.74338 0.00102 -0.00061 0.00291 0.00230 2.74568 R22 2.60607 0.00001 -0.00165 -0.00003 -0.00168 2.60439 R23 2.02551 0.00002 0.00038 0.00017 0.00055 2.02606 R24 2.66958 0.00036 0.00103 0.00117 0.00220 2.67178 R25 2.02454 0.00025 0.00031 0.00074 0.00105 2.02559 R26 2.66684 0.00043 -0.00128 0.00160 0.00033 2.66717 A1 2.06286 0.00000 0.00161 -0.00015 0.00145 2.06431 A2 2.07604 0.00011 0.00029 0.00074 0.00105 2.07708 A3 2.12881 -0.00009 -0.00170 -0.00055 -0.00224 2.12656 A4 2.06341 0.00017 -0.00046 0.00051 0.00003 2.06344 A5 2.07633 0.00005 0.00110 0.00024 0.00135 2.07768 A6 2.12779 -0.00025 -0.00044 -0.00109 -0.00152 2.12627 A7 2.12621 -0.00038 -0.00134 -0.00095 -0.00232 2.12389 A8 2.11101 0.00038 0.00073 0.00137 0.00211 2.11312 A9 1.99749 0.00006 0.00037 -0.00064 -0.00025 1.99724 A10 1.97414 0.00024 0.00128 -0.00007 0.00116 1.97530 A11 1.89031 -0.00063 0.00062 -0.00235 -0.00175 1.88856 A12 1.91405 0.00139 0.00008 0.00066 0.00076 1.91481 A13 1.91725 0.00014 0.00314 0.00005 0.00321 1.92045 A14 1.92459 -0.00136 -0.00136 -0.00177 -0.00313 1.92146 A15 1.83829 0.00024 -0.00407 0.00375 -0.00032 1.83797 A16 1.97422 0.00017 0.00032 0.00046 0.00067 1.97490 A17 1.91042 0.00003 0.00381 0.00091 0.00473 1.91515 A18 1.93011 -0.00029 -0.00062 -0.00093 -0.00154 1.92857 A19 1.87127 -0.00019 0.00249 0.00137 0.00386 1.87512 A20 1.92631 0.00011 -0.00308 -0.00197 -0.00503 1.92128 A21 1.84607 0.00018 -0.00290 0.00025 -0.00265 1.84343 A22 2.10811 -0.00018 0.00132 0.00142 0.00269 2.11080 A23 2.11878 0.00006 -0.00219 -0.00100 -0.00317 2.11561 A24 2.00205 0.00013 0.00083 -0.00012 0.00074 2.00279 A25 1.96704 0.00370 -0.00812 0.00007 -0.00808 1.95896 A26 2.02410 -0.00004 0.00321 -0.00062 0.00260 2.02670 A27 1.89568 0.00000 -0.00213 0.00130 -0.00084 1.89484 A28 1.89946 -0.00003 0.00106 -0.00057 0.00048 1.89994 A29 1.88891 0.00013 -0.00003 -0.00031 -0.00034 1.88857 A30 1.89013 0.00002 -0.00160 0.00066 -0.00093 1.88919 A31 1.85881 -0.00008 -0.00083 -0.00047 -0.00129 1.85752 A32 2.34162 0.00014 0.00280 0.00083 0.00363 2.34525 A33 1.91298 -0.00023 -0.00025 -0.00033 -0.00059 1.91238 A34 1.94081 0.00021 -0.00255 0.00054 -0.00201 1.93881 A35 2.34480 -0.00026 0.00058 -0.00117 -0.00060 2.34420 A36 1.91473 0.00048 0.00024 0.00092 0.00117 1.91590 A37 1.94451 -0.00010 -0.00048 -0.00070 -0.00118 1.94333 A38 1.49054 -0.00034 -0.00701 0.00869 0.00168 1.49221 A39 1.58455 0.00105 -0.00114 -0.00328 -0.00440 1.58015 A40 1.86828 -0.00020 0.00066 -0.00026 0.00039 1.86867 A41 1.86983 0.00004 0.00017 0.00015 0.00032 1.87015 D1 -0.02137 -0.00018 0.00080 0.00024 0.00104 -0.02034 D2 -2.97744 -0.00003 -0.00028 0.00231 0.00202 -2.97542 D3 2.93588 -0.00009 0.00179 0.00046 0.00226 2.93814 D4 -0.02019 0.00006 0.00071 0.00253 0.00324 -0.01695 D5 -0.56211 0.00013 0.00382 0.00215 0.00598 -0.55613 D6 2.94574 0.00011 0.00378 0.00118 0.00498 2.95072 D7 2.76970 0.00002 0.00256 0.00178 0.00434 2.77405 D8 -0.00563 -0.00001 0.00252 0.00081 0.00334 -0.00229 D9 0.54886 -0.00005 0.00001 0.00084 0.00084 0.54970 D10 -2.94052 0.00017 -0.00077 -0.00003 -0.00081 -2.94132 D11 -2.78402 -0.00017 0.00130 -0.00114 0.00015 -2.78387 D12 0.00979 0.00005 0.00052 -0.00201 -0.00149 0.00829 D13 -0.46543 0.00014 -0.00622 -0.00469 -0.01091 -0.47635 D14 1.66403 0.00003 -0.00098 -0.00634 -0.00732 1.65671 D15 -2.62163 0.00070 -0.00543 -0.00284 -0.00824 -2.62988 D16 3.00302 -0.00013 -0.00558 -0.00426 -0.00985 2.99318 D17 -1.15070 -0.00024 -0.00034 -0.00590 -0.00625 -1.15695 D18 0.84682 0.00043 -0.00479 -0.00240 -0.00718 0.83965 D19 -0.08689 -0.00013 0.01018 0.00698 0.01716 -0.06973 D20 1.99842 -0.00025 0.01612 0.00965 0.02578 2.02420 D21 -2.25764 -0.00018 0.01450 0.00996 0.02447 -2.23317 D22 -2.20119 0.00041 0.00631 0.01001 0.01631 -2.18489 D23 -0.11589 0.00030 0.01225 0.01267 0.02493 -0.09096 D24 1.91125 0.00037 0.01063 0.01298 0.02361 1.93486 D25 2.06349 0.00083 0.01019 0.00646 0.01664 2.08013 D26 -2.13438 0.00072 0.01613 0.00912 0.02526 -2.10912 D27 -0.10725 0.00079 0.01451 0.00943 0.02394 -0.08331 D28 0.67951 0.00067 -0.00120 0.00528 0.00409 0.68360 D29 -1.50552 0.00034 -0.00195 0.00614 0.00426 -1.50126 D30 2.71015 0.00074 -0.00262 0.00486 0.00225 2.71240 D31 0.59465 0.00002 -0.01001 -0.00603 -0.01602 0.57863 D32 -2.89013 0.00003 -0.01058 -0.00533 -0.01590 -2.90603 D33 -1.51303 0.00000 -0.01662 -0.00839 -0.02501 -1.53804 D34 1.28537 0.00002 -0.01719 -0.00769 -0.02488 1.26049 D35 2.76747 -0.00016 -0.01299 -0.00843 -0.02141 2.74605 D36 -0.71732 -0.00014 -0.01356 -0.00773 -0.02129 -0.73861 D37 1.92093 -0.00126 0.00579 -0.00828 -0.00247 1.91846 D38 0.05278 -0.00098 0.00502 -0.00819 -0.00319 0.04959 D39 0.46795 -0.00073 0.00283 0.00091 0.00375 0.47170 D40 2.02852 0.00028 -0.00055 0.00016 -0.00039 2.02814 D41 2.67904 -0.00070 0.00541 0.00079 0.00621 2.68525 D42 -2.04357 0.00032 0.00202 0.00005 0.00207 -2.04150 D43 -1.57522 -0.00065 0.00311 0.00117 0.00429 -1.57093 D44 -0.01465 0.00037 -0.00027 0.00042 0.00015 -0.01450 D45 -2.03262 -0.00021 0.00119 -0.00059 0.00061 -2.03200 D46 2.03615 -0.00015 -0.00246 0.00012 -0.00233 2.03382 D47 0.00804 -0.00027 -0.00121 0.00040 -0.00081 0.00723 D48 -0.03571 0.00017 -0.00429 0.00690 0.00260 -0.03311 D49 2.63766 0.00053 -0.00351 0.00422 0.00071 2.63837 D50 -2.68470 -0.00020 -0.00331 0.00407 0.00075 -2.68395 D51 -0.01133 0.00016 -0.00253 0.00139 -0.00114 -0.01247 D52 0.00175 0.00007 0.00230 -0.00109 0.00120 0.00295 D53 -2.76742 -0.00022 0.00157 -0.00339 -0.00182 -2.76925 D54 1.50724 -0.00036 -0.00597 0.00699 0.00101 1.50825 D55 0.01617 -0.00032 0.00171 -0.00110 0.00061 0.01679 D56 -1.98836 -0.00017 -0.00511 0.00471 -0.00041 -1.98878 D57 2.80375 -0.00014 0.00257 -0.00338 -0.00081 2.80294 Item Value Threshold Converged? Maximum Force 0.001797 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.039535 0.001800 NO RMS Displacement 0.008051 0.001200 NO Predicted change in Energy=-5.474365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609084 0.476231 -0.665776 2 6 0 2.034346 0.541132 -0.742837 3 6 0 2.615735 1.758148 -0.990863 4 6 0 1.992441 3.044982 -0.514825 5 6 0 0.462315 2.958740 -0.366834 6 6 0 -0.103144 1.637468 -0.819446 7 1 0 0.125735 -0.495974 -0.661980 8 1 0 2.602491 -0.382606 -0.779774 9 1 0 3.673660 1.835531 -1.242368 10 1 0 2.453706 3.314669 0.457436 11 1 0 0.180383 3.093845 0.699378 12 1 0 -1.185359 1.623660 -0.945911 13 1 0 -0.028080 3.789872 -0.912964 14 1 0 2.263455 3.872309 -1.208150 15 6 0 1.066203 4.041299 -3.537993 16 6 0 0.432490 1.905803 -2.938244 17 6 0 1.807509 1.917699 -3.030793 18 1 0 1.120421 4.838805 -2.786928 19 1 0 -0.321247 1.154461 -3.068078 20 1 0 2.550615 1.173146 -3.236687 21 1 0 0.987376 4.366682 -4.583884 22 8 0 2.249408 3.203279 -3.410371 23 8 0 -0.073576 3.191266 -3.238967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428818 0.000000 3 C 2.403256 1.371371 0.000000 4 C 2.921462 2.514560 1.507000 0.000000 5 C 2.504747 2.908177 2.543237 1.539683 0.000000 6 C 1.370895 2.403474 2.726948 2.542708 1.506773 7 H 1.085737 2.173689 3.374808 4.005573 3.483597 8 H 2.173538 1.085101 2.151177 3.491521 3.989419 9 H 3.401731 2.147638 1.090160 2.195129 3.512961 10 H 3.566646 3.051070 2.132272 1.109409 2.184432 11 H 2.983175 3.468935 3.251452 2.181795 1.111101 12 H 2.148277 3.402883 3.803738 3.507763 2.198317 13 H 3.383385 3.851864 3.335225 2.189949 1.108840 14 H 3.816341 3.371313 2.154296 1.112933 2.187814 15 C 4.600901 4.582725 3.755223 3.315133 3.404830 16 C 2.690534 3.041067 2.929276 3.099054 2.778798 17 C 3.017839 2.679764 2.200000 2.763161 3.160695 18 H 4.877786 4.845984 3.866815 3.023354 3.134422 19 H 2.663939 3.366266 3.647619 3.930181 3.341574 20 H 3.296182 2.623979 2.321679 3.350203 3.973085 21 H 5.534463 5.521288 4.729250 4.394802 4.476774 22 O 4.202410 3.774787 2.841939 2.911232 3.537883 23 O 3.802466 4.206806 3.786845 3.422101 2.930938 6 7 8 9 10 6 C 0.000000 7 H 2.151454 0.000000 8 H 3.376793 2.482146 0.000000 9 H 3.805567 4.284920 2.506297 0.000000 10 H 3.313746 4.603645 3.901624 2.562318 0.000000 11 H 2.123264 3.839672 4.487784 4.190074 2.296802 12 H 1.089667 2.508472 4.289582 4.872663 4.251081 13 H 2.155742 4.295943 4.934289 4.198908 2.874556 14 H 3.278170 4.893879 4.289843 2.477562 1.766730 15 C 3.812646 5.453694 5.434968 4.115111 4.291458 16 C 2.201866 3.323253 3.821611 3.658704 4.195339 17 C 2.935843 3.776964 3.315189 2.586065 3.812721 18 H 3.951791 5.827921 5.786909 4.233715 3.824465 19 H 2.310240 2.951786 4.018352 4.444812 4.979570 20 H 3.619542 3.910898 2.908518 2.382706 4.271072 21 H 4.775860 6.306281 6.295679 4.978812 5.354602 22 O 3.833947 5.074260 4.461308 2.932484 3.874800 23 O 2.875629 4.502924 5.097207 4.457152 4.479484 11 12 13 14 15 11 H 0.000000 12 H 2.594931 0.000000 13 H 1.768490 2.456187 0.000000 14 H 2.929823 4.125471 2.311939 0.000000 15 C 4.431440 4.199214 2.855073 2.624907 0.000000 16 C 3.835009 2.581944 2.804211 3.195748 2.306866 17 C 4.236158 3.659297 3.370403 2.711165 2.305746 18 H 4.010347 4.363843 2.435375 2.175587 1.096838 19 H 4.266916 2.338896 3.416995 4.186493 3.237231 20 H 4.979929 4.405465 4.347023 3.388643 3.243542 21 H 5.494016 5.047752 3.852209 3.642576 1.098170 22 O 4.602486 4.512913 3.430464 2.301646 1.455521 23 O 3.947727 2.991915 2.402226 3.170135 1.452952 16 17 18 19 20 16 C 0.000000 17 C 1.378182 0.000000 18 H 3.016396 3.010717 0.000000 19 H 1.072143 2.261753 3.966338 0.000000 20 H 2.261042 1.071894 3.960402 2.876869 0.000000 21 H 3.011968 3.013674 1.862700 3.785304 3.802279 22 O 2.282003 1.411407 2.082843 3.305009 2.059692 23 O 1.413843 2.281182 2.084311 2.058911 3.310467 21 22 23 21 H 0.000000 22 O 2.079270 0.000000 23 O 2.077505 2.329330 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 -2.041111 0.634268 -0.744456 2 6 0 -2.011406 -0.791125 -0.650141 3 6 0 -1.097198 -1.366317 0.194866 4 6 0 -0.650314 -0.682817 1.461425 5 6 0 -0.743770 0.852225 1.387013 6 6 0 -1.171167 1.354779 0.032342 7 1 0 -2.617463 1.097426 -1.539521 8 1 0 -2.578173 -1.378287 -1.365305 9 1 0 -0.904209 -2.438949 0.169091 10 1 0 -1.273061 -1.061388 2.297881 11 1 0 -1.486243 1.219159 2.127713 12 1 0 -1.026280 2.423334 -0.124411 13 1 0 0.221321 1.314540 1.677511 14 1 0 0.390487 -0.991012 1.707127 15 6 0 2.388296 0.023647 0.339879 16 6 0 0.635375 0.660595 -1.017765 17 6 0 0.647203 -0.716960 -0.977908 18 1 0 2.284275 0.043794 1.431588 19 1 0 0.313395 1.387122 -1.737472 20 1 0 0.314875 -1.488228 -1.643987 21 1 0 3.415659 0.026849 -0.048052 22 8 0 1.714056 -1.162058 -0.168102 23 8 0 1.687190 1.166543 -0.219860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9033643 1.0894509 1.0123081 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 383.0516505280 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002387 -0.000154 0.000024 Ang= 0.27 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) = -0.765438313766E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000465727 -0.000093013 -0.000113105 2 6 0.000162938 0.001064873 -0.000143061 3 6 0.006616772 -0.001649087 0.018841168 4 6 0.000253495 0.001063694 -0.001726515 5 6 -0.000496096 0.000149955 -0.000335380 6 6 -0.003904603 -0.002321634 0.018859924 7 1 0.000130741 0.000124523 0.000003018 8 1 0.000064046 -0.000119315 -0.000065153 9 1 0.000201200 0.000091067 -0.000161306 10 1 -0.000347831 -0.000789658 0.000310299 11 1 0.000273971 -0.000058908 -0.000053628 12 1 -0.000216531 0.000181987 -0.000116487 13 1 0.000290521 -0.000082627 -0.000391904 14 1 0.000402327 -0.000802883 0.001573615 15 6 0.000230609 -0.001029913 -0.000147716 16 6 0.003338480 0.002348052 -0.018749039 17 6 -0.006139283 0.000995138 -0.018068260 18 1 -0.000268949 0.000092833 0.000107683 19 1 0.000211160 -0.000095791 0.000448056 20 1 -0.000050047 -0.000091685 -0.000148472 21 1 0.000103032 0.000262619 0.000038660 22 8 -0.000306414 0.000943761 -0.000309855 23 8 -0.000083810 -0.000183988 0.000347460 ------------------------------------------------------------------- Cartesian Forces: Max 0.018859924 RMS 0.004700665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018681525 RMS 0.002412986 Search for a local minimum. Step number 17 out of a maximum of 134 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 13 14 15 16 17 DE= -7.58D-05 DEPred=-5.47D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 2.8616D+00 2.9167D-01 Trust test= 1.38D+00 RLast= 9.72D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00394 0.00422 0.00996 0.02046 0.02182 Eigenvalues --- 0.02221 0.02273 0.02324 0.02454 0.02571 Eigenvalues --- 0.02729 0.04237 0.04621 0.04954 0.06018 Eigenvalues --- 0.06613 0.06751 0.07396 0.07566 0.08311 Eigenvalues --- 0.08617 0.09724 0.10395 0.10865 0.12176 Eigenvalues --- 0.12557 0.13477 0.14183 0.15149 0.15330 Eigenvalues --- 0.15696 0.16030 0.19728 0.20859 0.21986 Eigenvalues --- 0.24183 0.25619 0.28324 0.29094 0.31771 Eigenvalues --- 0.32017 0.32216 0.33684 0.33733 0.33775 Eigenvalues --- 0.34030 0.34579 0.34769 0.35553 0.35960 Eigenvalues --- 0.37110 0.37547 0.39181 0.40636 0.43204 Eigenvalues --- 0.45455 0.45964 0.47126 0.52908 0.66880 Eigenvalues --- 0.892451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-4.82598292D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37062 -1.54451 -0.08130 0.25519 Iteration 1 RMS(Cart)= 0.01252449 RMS(Int)= 0.00011087 Iteration 2 RMS(Cart)= 0.00018745 RMS(Int)= 0.00004010 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004010 Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70008 0.00026 0.00020 -0.00055 -0.00033 2.69974 R2 2.59062 -0.00020 -0.00020 -0.00076 -0.00098 2.58964 R3 2.05175 -0.00017 0.00150 -0.00090 0.00060 2.05235 R4 2.59152 -0.00074 -0.00050 -0.00103 -0.00151 2.59001 R5 2.05054 0.00014 0.00111 -0.00028 0.00083 2.05137 R6 2.84782 -0.00089 0.00288 -0.00072 0.00219 2.85000 R7 2.06010 0.00024 -0.00216 0.00073 -0.00142 2.05868 R8 4.15740 0.01840 0.00000 0.00000 0.00000 4.15740 R9 2.90958 -0.00044 -0.00054 0.00010 -0.00043 2.90915 R10 2.09648 -0.00006 -0.00185 0.00071 -0.00114 2.09534 R11 2.10314 -0.00104 -0.00239 -0.00017 -0.00257 2.10057 R12 2.84739 -0.00064 -0.00042 -0.00017 -0.00062 2.84677 R13 2.09968 -0.00013 -0.00153 -0.00003 -0.00156 2.09812 R14 2.09540 0.00000 0.00061 0.00052 0.00114 2.09654 R15 2.05917 0.00023 -0.00007 0.00042 0.00035 2.05952 R16 4.16092 0.01868 0.00000 0.00000 0.00000 4.16092 R17 4.34948 0.00149 0.02001 0.01611 0.03607 4.38555 R18 2.07272 0.00013 -0.00153 0.00026 -0.00127 2.07145 R19 2.07524 0.00003 0.00038 -0.00025 0.00012 2.07536 R20 2.75054 -0.00016 0.00067 -0.00163 -0.00099 2.74955 R21 2.74568 0.00035 0.00288 -0.00125 0.00162 2.74730 R22 2.60439 0.00068 -0.00155 0.00085 -0.00071 2.60367 R23 2.02606 -0.00014 0.00031 -0.00032 -0.00001 2.02605 R24 2.67178 -0.00030 0.00126 -0.00088 0.00040 2.67218 R25 2.02559 0.00006 0.00129 -0.00028 0.00102 2.02660 R26 2.66717 0.00026 0.00109 -0.00033 0.00074 2.66791 A1 2.06431 -0.00012 0.00068 -0.00030 0.00035 2.06466 A2 2.07708 0.00000 0.00145 -0.00073 0.00074 2.07782 A3 2.12656 0.00012 -0.00195 0.00077 -0.00117 2.12539 A4 2.06344 0.00015 0.00124 -0.00042 0.00084 2.06428 A5 2.07768 -0.00007 0.00118 -0.00051 0.00066 2.07833 A6 2.12627 -0.00008 -0.00249 0.00107 -0.00143 2.12484 A7 2.12389 -0.00020 -0.00189 -0.00015 -0.00207 2.12182 A8 2.11312 0.00020 0.00284 -0.00038 0.00247 2.11559 A9 1.99724 0.00005 -0.00094 0.00004 -0.00088 1.99636 A10 1.97530 0.00035 0.00087 -0.00017 0.00066 1.97596 A11 1.88856 -0.00063 -0.00337 -0.00098 -0.00424 1.88432 A12 1.91481 0.00116 -0.00092 -0.00018 -0.00117 1.91364 A13 1.92045 -0.00001 0.00155 -0.00111 0.00041 1.92086 A14 1.92146 -0.00117 -0.00289 0.00050 -0.00226 1.91919 A15 1.83797 0.00031 0.00501 0.00208 0.00705 1.84501 A16 1.97490 0.00000 0.00104 -0.00062 0.00040 1.97529 A17 1.91515 -0.00007 0.00300 -0.00040 0.00261 1.91776 A18 1.92857 -0.00028 -0.00154 0.00003 -0.00150 1.92707 A19 1.87512 -0.00015 0.00309 0.00073 0.00384 1.87897 A20 1.92128 0.00029 -0.00486 0.00060 -0.00424 1.91705 A21 1.84343 0.00022 -0.00072 -0.00031 -0.00103 1.84240 A22 2.11080 -0.00015 0.00290 0.00113 0.00399 2.11479 A23 2.11561 0.00022 -0.00212 0.00009 -0.00201 2.11360 A24 2.00279 -0.00006 0.00050 -0.00138 -0.00086 2.00194 A25 1.95896 0.00355 -0.00225 -0.00583 -0.00810 1.95087 A26 2.02670 -0.00011 0.00112 -0.00121 -0.00009 2.02660 A27 1.89484 -0.00001 0.00094 0.00061 0.00156 1.89640 A28 1.89994 -0.00010 -0.00102 -0.00039 -0.00138 1.89855 A29 1.88857 0.00008 -0.00031 0.00025 -0.00005 1.88852 A30 1.88919 -0.00016 -0.00009 0.00038 0.00029 1.88949 A31 1.85752 0.00034 -0.00083 0.00051 -0.00036 1.85716 A32 2.34525 0.00001 0.00301 0.00027 0.00327 2.34852 A33 1.91238 -0.00023 0.00014 -0.00039 -0.00024 1.91215 A34 1.93881 0.00031 -0.00031 0.00081 0.00046 1.93926 A35 2.34420 -0.00013 -0.00124 0.00084 -0.00040 2.34380 A36 1.91590 0.00025 0.00075 -0.00036 0.00034 1.91624 A37 1.94333 -0.00003 -0.00109 -0.00001 -0.00106 1.94226 A38 1.49221 -0.00035 0.01359 0.00283 0.01649 1.50870 A39 1.58015 0.00130 -0.00514 0.00108 -0.00413 1.57602 A40 1.86867 -0.00037 0.00014 0.00005 0.00026 1.86893 A41 1.87015 0.00002 -0.00018 0.00020 0.00002 1.87018 D1 -0.02034 -0.00007 0.00158 0.00346 0.00507 -0.01527 D2 -2.97542 -0.00003 0.00226 0.00256 0.00483 -2.97059 D3 2.93814 0.00000 0.00240 0.00201 0.00445 2.94259 D4 -0.01695 0.00004 0.00309 0.00112 0.00421 -0.01274 D5 -0.55613 0.00009 0.00658 -0.00164 0.00497 -0.55116 D6 2.95072 0.00008 0.00227 -0.00084 0.00145 2.95217 D7 2.77405 0.00003 0.00535 0.00002 0.00539 2.77944 D8 -0.00229 0.00002 0.00104 0.00081 0.00187 -0.00042 D9 0.54970 -0.00008 -0.00182 0.00099 -0.00085 0.54885 D10 -2.94132 0.00008 -0.00191 -0.00071 -0.00265 -2.94398 D11 -2.78387 -0.00012 -0.00210 0.00173 -0.00036 -2.78423 D12 0.00829 0.00004 -0.00218 0.00003 -0.00216 0.00613 D13 -0.47635 0.00011 -0.00736 -0.00728 -0.01463 -0.49098 D14 1.65671 -0.00012 -0.00716 -0.00951 -0.01670 1.64001 D15 -2.62988 0.00051 -0.00354 -0.00767 -0.01128 -2.64115 D16 2.99318 -0.00008 -0.00801 -0.00561 -0.01359 2.97958 D17 -1.15695 -0.00030 -0.00781 -0.00784 -0.01566 -1.17261 D18 0.83965 0.00032 -0.00419 -0.00600 -0.01024 0.82941 D19 -0.06973 -0.00011 0.01505 0.00858 0.02366 -0.04607 D20 2.02420 -0.00035 0.02184 0.00881 0.03066 2.05485 D21 -2.23317 -0.00028 0.02184 0.00822 0.03007 -2.20310 D22 -2.18489 0.00046 0.01759 0.01076 0.02837 -2.15652 D23 -0.09096 0.00023 0.02438 0.01099 0.03537 -0.05559 D24 1.93486 0.00029 0.02437 0.01040 0.03478 1.96964 D25 2.08013 0.00078 0.01230 0.00859 0.02090 2.10104 D26 -2.10912 0.00054 0.01909 0.00883 0.02790 -2.08122 D27 -0.08331 0.00061 0.01909 0.00823 0.02732 -0.05599 D28 0.68360 0.00079 0.00996 0.00490 0.01466 0.69826 D29 -1.50126 0.00034 0.01152 0.00489 0.01621 -1.48504 D30 2.71240 0.00078 0.00825 0.00478 0.01290 2.72531 D31 0.57863 0.00001 -0.01554 -0.00489 -0.02048 0.55815 D32 -2.90603 0.00008 -0.01208 -0.00539 -0.01748 -2.92351 D33 -1.53804 0.00020 -0.02215 -0.00450 -0.02668 -1.56472 D34 1.26049 0.00027 -0.01869 -0.00500 -0.02368 1.23681 D35 2.74605 -0.00013 -0.02050 -0.00485 -0.02538 2.72068 D36 -0.73861 -0.00006 -0.01704 -0.00534 -0.02237 -0.76098 D37 1.91846 -0.00115 -0.01239 -0.00610 -0.01861 1.89985 D38 0.04959 -0.00069 -0.01293 -0.00602 -0.01893 0.03066 D39 0.47170 -0.00088 0.00241 -0.00166 0.00073 0.47243 D40 2.02814 0.00041 0.00114 0.00034 0.00146 2.02960 D41 2.68525 -0.00096 0.00422 -0.00261 0.00162 2.68686 D42 -2.04150 0.00032 0.00295 -0.00060 0.00235 -2.03916 D43 -1.57093 -0.00094 0.00355 -0.00178 0.00175 -1.56918 D44 -0.01450 0.00035 0.00228 0.00023 0.00248 -0.01201 D45 -2.03200 -0.00041 -0.00225 -0.00076 -0.00302 -2.03502 D46 2.03382 -0.00010 -0.00292 0.00076 -0.00217 2.03165 D47 0.00723 -0.00029 -0.00211 0.00002 -0.00208 0.00516 D48 -0.03311 0.00015 0.01202 0.00125 0.01331 -0.01980 D49 2.63837 0.00040 0.00750 0.00245 0.00997 2.64834 D50 -2.68395 -0.00015 0.00480 -0.00076 0.00404 -2.67991 D51 -0.01247 0.00010 0.00028 0.00044 0.00070 -0.01178 D52 0.00295 0.00012 0.00117 -0.00028 0.00090 0.00385 D53 -2.76925 -0.00005 -0.00532 -0.00171 -0.00697 -2.77622 D54 1.50825 -0.00025 0.01102 0.00289 0.01398 1.52223 D55 0.01679 -0.00028 -0.00160 -0.00041 -0.00199 0.01480 D56 -1.98878 -0.00011 0.00743 0.00407 0.01155 -1.97723 D57 2.80294 -0.00014 -0.00519 0.00077 -0.00442 2.79852 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.049879 0.001800 NO RMS Displacement 0.012568 0.001200 NO Predicted change in Energy=-4.419951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609084 0.477486 -0.666631 2 6 0 2.034125 0.538699 -0.747411 3 6 0 2.619063 1.754305 -0.989537 4 6 0 1.998522 3.040017 -0.503316 5 6 0 0.466584 2.962909 -0.372382 6 6 0 -0.100624 1.640074 -0.817093 7 1 0 0.122289 -0.493357 -0.663083 8 1 0 2.600302 -0.386451 -0.791433 9 1 0 3.676173 1.832083 -1.241080 10 1 0 2.451946 3.289112 0.477403 11 1 0 0.169875 3.117747 0.686251 12 1 0 -1.183533 1.626773 -0.939178 13 1 0 -0.012242 3.787605 -0.939359 14 1 0 2.279742 3.871832 -1.184926 15 6 0 1.056314 4.041710 -3.542488 16 6 0 0.434413 1.903501 -2.936657 17 6 0 1.809040 1.923779 -3.027954 18 1 0 1.102643 4.842342 -2.795214 19 1 0 -0.316495 1.147882 -3.057720 20 1 0 2.556845 1.183353 -3.234514 21 1 0 0.977215 4.362087 -4.589972 22 8 0 2.243866 3.211622 -3.409480 23 8 0 -0.079180 3.185336 -3.241085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428642 0.000000 3 C 2.403029 1.370574 0.000000 4 C 2.919550 2.513452 1.508157 0.000000 5 C 2.506833 2.911121 2.544557 1.539456 0.000000 6 C 1.370377 2.403131 2.727542 2.542580 1.506447 7 H 1.086056 2.174252 3.375268 4.003812 3.485515 8 H 2.174147 1.085540 2.149985 3.490821 3.993315 9 H 3.401759 2.147759 1.089406 2.194975 3.512103 10 H 3.551083 3.039657 2.129665 1.108806 2.184080 11 H 2.999028 3.490316 3.265848 2.182902 1.110277 12 H 2.146769 3.402059 3.805068 3.508948 2.197590 13 H 3.378951 3.844457 3.325747 2.189108 1.109441 14 H 3.818548 3.370685 2.153425 1.111573 2.184928 15 C 4.601549 4.586900 3.767222 3.335823 3.400171 16 C 2.686456 3.035549 2.930227 3.107934 2.774686 17 C 3.017864 2.677682 2.200000 2.766892 3.151831 18 H 4.881232 4.856181 3.885353 3.050209 3.131605 19 H 2.650176 3.351723 3.641789 3.932488 3.334452 20 H 3.299401 2.621926 2.317278 3.349384 3.965830 21 H 5.533375 5.522737 4.739127 4.414940 4.472863 22 O 4.203716 3.778242 2.849679 2.921547 3.527684 23 O 3.799206 4.205847 3.794448 3.439963 2.928615 6 7 8 9 10 6 C 0.000000 7 H 2.150567 0.000000 8 H 3.376754 2.483637 0.000000 9 H 3.805369 4.286239 2.506307 0.000000 10 H 3.303128 4.586401 3.891236 2.564147 0.000000 11 H 2.125260 3.855261 4.513306 4.202578 2.298006 12 H 1.089851 2.505264 4.288626 4.873402 4.241083 13 H 2.152823 4.291976 4.926460 4.185631 2.885815 14 H 3.283624 4.897121 4.288423 2.472601 1.769903 15 C 3.812366 5.452541 5.436986 4.128268 4.321309 16 C 2.201865 3.318357 3.812734 3.659111 4.200733 17 C 2.935168 3.778927 3.311387 2.586023 3.816410 18 H 3.951624 5.828958 5.796412 4.254416 3.865639 19 H 2.304184 2.936066 3.999743 4.439562 4.974558 20 H 3.621417 3.917995 2.904276 2.376452 4.268905 21 H 4.775532 6.302911 6.293800 4.990028 5.385573 22 O 3.832345 5.076481 4.464006 2.942209 3.893220 23 O 2.874723 4.496606 5.092944 4.464750 4.499391 11 12 13 14 15 11 H 0.000000 12 H 2.587806 0.000000 13 H 1.767621 2.457869 0.000000 14 H 2.919159 4.134605 2.306640 0.000000 15 C 4.418338 4.198340 2.825360 2.661528 0.000000 16 C 3.830122 2.585392 2.781824 3.216850 2.307754 17 C 4.231754 3.661515 3.339632 2.722723 2.305857 18 H 3.995608 4.360201 2.408243 2.218215 1.096164 19 H 4.258432 2.338656 3.398258 4.203297 3.239420 20 H 4.981155 4.410853 4.318573 3.391978 3.242938 21 H 5.480758 5.047680 3.825706 3.678486 1.098235 22 O 4.591870 4.512340 3.394596 2.320733 1.454998 23 O 3.935806 2.991236 2.380158 3.203682 1.453811 16 17 18 19 20 16 C 0.000000 17 C 1.377805 0.000000 18 H 3.017171 3.011839 0.000000 19 H 1.072138 2.262919 3.966345 0.000000 20 H 2.260984 1.072432 3.961804 2.878993 0.000000 21 H 3.012097 3.012836 1.862131 3.788482 3.799585 22 O 2.282293 1.411799 2.083018 3.307296 2.059719 23 O 1.414056 2.280861 2.083549 2.059407 3.310076 21 22 23 21 H 0.000000 22 O 2.078830 0.000000 23 O 2.078511 2.329290 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 -2.036287 0.650460 -0.739345 2 6 0 -2.012707 -0.775978 -0.663599 3 6 0 -1.107417 -1.366505 0.179134 4 6 0 -0.666876 -0.699030 1.457781 5 6 0 -0.733882 0.837661 1.394410 6 6 0 -1.165214 1.357260 0.047802 7 1 0 -2.608771 1.127215 -1.529589 8 1 0 -2.577026 -1.352298 -1.390095 9 1 0 -0.919178 -2.438938 0.143635 10 1 0 -1.310759 -1.074206 2.278822 11 1 0 -1.456140 1.215478 2.148276 12 1 0 -1.018281 2.427570 -0.095794 13 1 0 0.245053 1.279470 1.672531 14 1 0 0.365292 -1.023689 1.712380 15 6 0 2.392452 0.018275 0.338093 16 6 0 0.636237 0.664899 -1.012208 17 6 0 0.645703 -0.712446 -0.977921 18 1 0 2.293244 0.036274 1.429610 19 1 0 0.308420 1.397476 -1.723087 20 1 0 0.312907 -1.480541 -1.648283 21 1 0 3.418232 0.020354 -0.054196 22 8 0 1.713287 -1.163252 -0.171562 23 8 0 1.691082 1.165535 -0.214575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9030948 1.0884403 1.0113732 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 383.0059591932 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004602 0.000384 0.001868 Ang= -0.57 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) = -0.775051154693E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.000590084 -0.000422143 0.000132555 2 6 0.000596133 0.000238391 -0.000000142 3 6 0.006173445 -0.000764690 0.019112515 4 6 0.000252808 0.000060706 -0.002113400 5 6 -0.000699030 0.000275391 -0.000796446 6 6 -0.004257377 -0.002334802 0.019363081 7 1 0.000277678 0.000179568 0.000055999 8 1 -0.000131792 -0.000075014 -0.000006282 9 1 0.000505974 0.000015155 -0.000255964 10 1 -0.000239949 -0.000338409 0.000454579 11 1 0.000332388 -0.000232918 0.000196599 12 1 -0.000255213 0.000272396 -0.000179820 13 1 0.000234654 0.000074210 -0.000115704 14 1 0.000651505 -0.000311567 0.001298096 15 6 -0.000071157 -0.001423614 -0.000047242 16 6 0.003254181 0.002786763 -0.019013379 17 6 -0.005918680 0.000866266 -0.018520993 18 1 -0.000145662 0.000289577 0.000271669 19 1 0.000294004 -0.000046267 0.000062649 20 1 -0.000180354 0.000095274 -0.000139879 21 1 0.000042564 0.000230608 0.000065076 22 8 -0.000279319 0.000715912 -0.000021129 23 8 0.000153284 -0.000150792 0.000197561 ------------------------------------------------------------------- Cartesian Forces: Max 0.019363081 RMS 0.004776824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019478838 RMS 0.002480703 Search for a local minimum. Step number 18 out of a maximum of 134 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 14 15 16 17 18 DE= -9.61D-05 DEPred=-4.42D-05 R= 2.17D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.8616D+00 3.7979D-01 Trust test= 2.17D+00 RLast= 1.27D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00302 0.00411 0.00829 0.02051 0.02159 Eigenvalues --- 0.02196 0.02231 0.02320 0.02407 0.02583 Eigenvalues --- 0.02630 0.04418 0.04621 0.04987 0.05641 Eigenvalues --- 0.06619 0.06910 0.07344 0.07643 0.08316 Eigenvalues --- 0.08411 0.09537 0.10391 0.10647 0.12247 Eigenvalues --- 0.12670 0.13447 0.14302 0.15141 0.15336 Eigenvalues --- 0.15701 0.16426 0.19752 0.20820 0.22065 Eigenvalues --- 0.24188 0.25639 0.28347 0.29276 0.31796 Eigenvalues --- 0.32138 0.32288 0.33700 0.33737 0.33753 Eigenvalues --- 0.34142 0.34563 0.34773 0.35581 0.36014 Eigenvalues --- 0.37142 0.38220 0.39369 0.40670 0.43197 Eigenvalues --- 0.45731 0.46202 0.46748 0.55320 0.66443 Eigenvalues --- 0.809511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.49607248D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.36027 -2.02303 0.53163 0.24680 -0.11566 Iteration 1 RMS(Cart)= 0.01496684 RMS(Int)= 0.00015868 Iteration 2 RMS(Cart)= 0.00033571 RMS(Int)= 0.00003579 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003579 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69974 0.00037 -0.00033 0.00110 0.00079 2.70053 R2 2.58964 0.00019 -0.00143 0.00145 0.00003 2.58967 R3 2.05235 -0.00028 -0.00031 0.00020 -0.00011 2.05224 R4 2.59001 -0.00012 -0.00203 0.00125 -0.00077 2.58924 R5 2.05137 0.00000 0.00065 -0.00001 0.00064 2.05201 R6 2.85000 -0.00116 0.00091 -0.00047 0.00042 2.85043 R7 2.05868 0.00055 -0.00032 0.00053 0.00021 2.05889 R8 4.15740 0.01874 0.00000 0.00000 0.00000 4.15740 R9 2.90915 -0.00016 0.00008 0.00067 0.00072 2.90987 R10 2.09534 0.00023 -0.00036 0.00045 0.00009 2.09543 R11 2.10057 -0.00071 -0.00283 -0.00079 -0.00366 2.09691 R12 2.84677 -0.00041 -0.00069 -0.00015 -0.00085 2.84592 R13 2.09812 0.00007 -0.00105 0.00010 -0.00095 2.09717 R14 2.09654 0.00001 0.00063 -0.00041 0.00021 2.09675 R15 2.05952 0.00027 0.00072 0.00031 0.00103 2.06055 R16 4.16092 0.01948 0.00000 0.00000 0.00000 4.16092 R17 4.38555 0.00112 0.02892 0.01062 0.03948 4.42503 R18 2.07145 0.00039 -0.00055 0.00066 0.00011 2.07156 R19 2.07536 0.00000 0.00001 0.00027 0.00028 2.07564 R20 2.74955 -0.00014 -0.00161 0.00053 -0.00108 2.74847 R21 2.74730 -0.00004 0.00116 0.00018 0.00134 2.74865 R22 2.60367 0.00089 0.00051 -0.00002 0.00049 2.60416 R23 2.02605 -0.00018 -0.00030 -0.00009 -0.00039 2.02566 R24 2.67218 -0.00052 -0.00034 -0.00002 -0.00036 2.67182 R25 2.02660 -0.00016 0.00062 -0.00020 0.00042 2.02702 R26 2.66791 0.00012 0.00104 0.00067 0.00172 2.66964 A1 2.06466 -0.00012 -0.00049 0.00034 -0.00017 2.06448 A2 2.07782 -0.00010 0.00016 -0.00023 -0.00006 2.07776 A3 2.12539 0.00023 0.00006 0.00015 0.00022 2.12562 A4 2.06428 0.00000 0.00062 -0.00034 0.00025 2.06453 A5 2.07833 -0.00016 -0.00014 -0.00018 -0.00030 2.07803 A6 2.12484 0.00016 -0.00047 0.00056 0.00011 2.12495 A7 2.12182 -0.00004 -0.00140 -0.00069 -0.00217 2.11965 A8 2.11559 -0.00001 0.00162 -0.00021 0.00144 2.11703 A9 1.99636 0.00007 -0.00084 0.00071 -0.00009 1.99627 A10 1.97596 0.00030 -0.00008 0.00036 0.00016 1.97611 A11 1.88432 -0.00055 -0.00432 -0.00073 -0.00502 1.87930 A12 1.91364 0.00113 -0.00092 -0.00009 -0.00099 1.91265 A13 1.92086 0.00001 -0.00139 -0.00136 -0.00275 1.91811 A14 1.91919 -0.00091 -0.00119 0.00214 0.00098 1.92017 A15 1.84501 0.00003 0.00847 -0.00044 0.00804 1.85305 A16 1.97529 0.00005 -0.00014 0.00055 0.00029 1.97558 A17 1.91776 -0.00012 0.00065 -0.00129 -0.00061 1.91715 A18 1.92707 -0.00029 -0.00105 0.00091 -0.00010 1.92697 A19 1.87897 -0.00022 0.00277 -0.00049 0.00234 1.88131 A20 1.91705 0.00038 -0.00214 0.00033 -0.00178 1.91527 A21 1.84240 0.00021 0.00001 -0.00011 -0.00012 1.84228 A22 2.11479 -0.00022 0.00347 0.00028 0.00370 2.11849 A23 2.11360 0.00031 -0.00091 0.00023 -0.00066 2.11294 A24 2.00194 -0.00010 -0.00175 -0.00023 -0.00196 1.99998 A25 1.95087 0.00338 -0.00704 -0.00573 -0.01303 1.93784 A26 2.02660 -0.00009 -0.00195 -0.00066 -0.00262 2.02399 A27 1.89640 -0.00012 0.00245 -0.00037 0.00209 1.89849 A28 1.89855 0.00001 -0.00169 0.00014 -0.00158 1.89698 A29 1.88852 0.00009 0.00007 0.00058 0.00065 1.88917 A30 1.88949 -0.00031 0.00108 0.00014 0.00123 1.89072 A31 1.85716 0.00049 0.00020 0.00026 0.00047 1.85763 A32 2.34852 -0.00015 0.00186 -0.00244 -0.00061 2.34791 A33 1.91215 -0.00009 -0.00039 0.00063 0.00024 1.91239 A34 1.93926 0.00025 0.00172 -0.00005 0.00167 1.94093 A35 2.34380 0.00003 -0.00018 -0.00101 -0.00120 2.34261 A36 1.91624 0.00005 0.00010 -0.00032 -0.00022 1.91603 A37 1.94226 -0.00003 -0.00075 -0.00019 -0.00096 1.94130 A38 1.50870 -0.00062 0.01784 0.00282 0.02067 1.52937 A39 1.57602 0.00148 -0.00268 0.00128 -0.00143 1.57459 A40 1.86893 -0.00039 0.00001 -0.00020 -0.00021 1.86873 A41 1.87018 -0.00006 0.00012 -0.00038 -0.00025 1.86992 D1 -0.01527 0.00001 0.00570 0.00149 0.00719 -0.00808 D2 -2.97059 -0.00001 0.00568 0.00116 0.00684 -2.96376 D3 2.94259 0.00009 0.00408 0.00305 0.00714 2.94972 D4 -0.01274 0.00007 0.00406 0.00272 0.00678 -0.00596 D5 -0.55116 0.00004 0.00188 0.00119 0.00309 -0.54807 D6 2.95217 0.00011 -0.00041 0.00032 -0.00010 2.95207 D7 2.77944 0.00000 0.00354 -0.00037 0.00318 2.78262 D8 -0.00042 0.00007 0.00125 -0.00125 -0.00001 -0.00043 D9 0.54885 -0.00002 0.00013 0.00065 0.00076 0.54961 D10 -2.94398 0.00005 -0.00219 0.00013 -0.00207 -2.94605 D11 -2.78423 -0.00003 0.00019 0.00090 0.00108 -2.78315 D12 0.00613 0.00003 -0.00213 0.00038 -0.00175 0.00438 D13 -0.49098 0.00001 -0.01425 -0.00544 -0.01970 -0.51067 D14 1.64001 -0.00018 -0.01916 -0.00744 -0.02661 1.61340 D15 -2.64115 0.00014 -0.01195 -0.00840 -0.02034 -2.66149 D16 2.97958 -0.00003 -0.01256 -0.00480 -0.01738 2.96221 D17 -1.17261 -0.00022 -0.01747 -0.00681 -0.02429 -1.19690 D18 0.82941 0.00010 -0.01026 -0.00777 -0.01802 0.81139 D19 -0.04607 -0.00010 0.02093 0.00721 0.02814 -0.01794 D20 2.05485 -0.00044 0.02486 0.00603 0.03089 2.08575 D21 -2.20310 -0.00042 0.02464 0.00567 0.03033 -2.17276 D22 -2.15652 0.00040 0.02756 0.00887 0.03642 -2.12010 D23 -0.05559 0.00006 0.03149 0.00770 0.03918 -0.01642 D24 1.96964 0.00008 0.03127 0.00734 0.03862 2.00826 D25 2.10104 0.00089 0.01879 0.00894 0.02769 2.12873 D26 -2.08122 0.00056 0.02272 0.00777 0.03045 -2.05077 D27 -0.05599 0.00057 0.02250 0.00741 0.02989 -0.02610 D28 0.69826 0.00094 0.01513 0.00763 0.02268 0.72094 D29 -1.48504 0.00041 0.01669 0.00576 0.02250 -1.46255 D30 2.72531 0.00086 0.01418 0.00650 0.02064 2.74595 D31 0.55815 0.00007 -0.01618 -0.00578 -0.02196 0.53619 D32 -2.92351 0.00009 -0.01393 -0.00487 -0.01881 -2.94232 D33 -1.56472 0.00035 -0.01886 -0.00416 -0.02302 -1.58774 D34 1.23681 0.00037 -0.01661 -0.00326 -0.01986 1.21695 D35 2.72068 0.00002 -0.01927 -0.00394 -0.02323 2.69744 D36 -0.76098 0.00004 -0.01702 -0.00304 -0.02008 -0.78106 D37 1.89985 -0.00092 -0.02100 -0.00791 -0.02890 1.87095 D38 0.03066 -0.00045 -0.02086 -0.00759 -0.02854 0.00212 D39 0.47243 -0.00089 -0.00122 -0.00266 -0.00384 0.46859 D40 2.02960 0.00049 0.00149 -0.00043 0.00103 2.03063 D41 2.68686 -0.00103 -0.00198 -0.00335 -0.00529 2.68158 D42 -2.03916 0.00036 0.00073 -0.00112 -0.00041 -2.03957 D43 -1.56918 -0.00110 -0.00058 -0.00277 -0.00330 -1.57248 D44 -0.01201 0.00029 0.00213 -0.00054 0.00158 -0.01044 D45 -2.03502 -0.00039 -0.00319 0.00097 -0.00221 -2.03723 D46 2.03165 -0.00007 -0.00034 0.00162 0.00129 2.03293 D47 0.00516 -0.00027 -0.00106 0.00074 -0.00031 0.00485 D48 -0.01980 0.00002 0.01330 -0.00032 0.01297 -0.00683 D49 2.64834 0.00014 0.01080 -0.00452 0.00626 2.65460 D50 -2.67991 -0.00008 0.00433 0.00454 0.00887 -2.67104 D51 -0.01178 0.00004 0.00183 0.00034 0.00217 -0.00961 D52 0.00385 0.00015 -0.00043 -0.00068 -0.00111 0.00274 D53 -2.77622 0.00017 -0.00732 0.00374 -0.00361 -2.77983 D54 1.52223 -0.00040 0.01538 0.00348 0.01887 1.54110 D55 0.01480 -0.00021 -0.00247 0.00013 -0.00232 0.01248 D56 -1.97723 -0.00030 0.01360 0.00007 0.01367 -1.96355 D57 2.79852 -0.00011 -0.00424 -0.00327 -0.00751 2.79101 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.059365 0.001800 NO RMS Displacement 0.015103 0.001200 NO Predicted change in Energy=-3.958062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608135 0.480182 -0.664909 2 6 0 2.033535 0.536401 -0.750271 3 6 0 2.622384 1.750374 -0.988766 4 6 0 2.006599 3.034762 -0.492408 5 6 0 0.472095 2.969540 -0.382209 6 6 0 -0.097929 1.644889 -0.816263 7 1 0 0.118178 -0.488983 -0.657370 8 1 0 2.595970 -0.391133 -0.800087 9 1 0 3.679366 1.826772 -1.241745 10 1 0 2.447164 3.257697 0.500445 11 1 0 0.162128 3.143970 0.669025 12 1 0 -1.181780 1.634373 -0.935106 13 1 0 0.006904 3.788091 -0.969305 14 1 0 2.304427 3.871479 -1.157610 15 6 0 1.042405 4.041040 -3.544030 16 6 0 0.436708 1.898258 -2.937154 17 6 0 1.811544 1.929771 -3.026009 18 1 0 1.077062 4.843662 -2.798176 19 1 0 -0.306876 1.135273 -3.055364 20 1 0 2.564613 1.195572 -3.236786 21 1 0 0.963963 4.361239 -4.591772 22 8 0 2.236538 3.222222 -3.406403 23 8 0 -0.087165 3.174995 -3.244586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429060 0.000000 3 C 2.403221 1.370166 0.000000 4 C 2.917420 2.511778 1.508381 0.000000 5 C 2.509050 2.914400 2.545195 1.539838 0.000000 6 C 1.370393 2.403382 2.727817 2.542768 1.505998 7 H 1.085999 2.174543 3.375736 4.001266 3.487456 8 H 2.174615 1.085880 2.149966 3.489811 3.997448 9 H 3.402720 2.148340 1.089517 2.195198 3.511596 10 H 3.529118 3.023381 2.126141 1.108852 2.182432 11 H 3.012320 3.509413 3.277688 2.182413 1.109774 12 H 2.146849 3.402640 3.806310 3.510389 2.196285 13 H 3.375855 3.837798 3.315629 2.189456 1.109554 14 H 3.823749 3.370765 2.151439 1.109636 2.184532 15 C 4.599744 4.590199 3.777943 3.354798 3.386809 16 C 2.683919 3.031001 2.931768 3.119773 2.770675 17 C 3.020644 2.677638 2.200000 2.770954 3.140847 18 H 4.879618 4.864283 3.902615 3.074528 3.116923 19 H 2.642095 3.339106 3.637271 3.940682 3.334230 20 H 3.309704 2.626653 2.316190 3.350464 3.959066 21 H 5.532582 5.525441 4.748539 4.432992 4.460850 22 O 4.205505 3.782841 2.856603 2.929059 3.510392 23 O 3.794759 4.204897 3.802620 3.460925 2.923728 6 7 8 9 10 6 C 0.000000 7 H 2.150665 0.000000 8 H 3.376795 2.483827 0.000000 9 H 3.805532 4.287922 2.507572 0.000000 10 H 3.288217 4.560956 3.876531 2.569259 0.000000 11 H 2.126253 3.867764 4.536389 4.213907 2.294067 12 H 1.090397 2.505129 4.288625 4.874606 4.226727 13 H 2.151215 4.289877 4.919127 4.172286 2.897645 14 H 3.293256 4.903423 4.287503 2.465433 1.773766 15 C 3.805603 5.450515 5.439389 4.142108 4.352557 16 C 2.201865 3.316293 3.804048 3.659830 4.207979 17 C 2.934318 3.785275 3.310083 2.585144 3.821423 18 H 3.942173 5.825771 5.805387 4.277392 3.908115 19 H 2.305849 2.927329 3.980290 4.433679 4.973248 20 H 3.626286 3.933974 2.907941 2.370923 4.270017 21 H 4.770811 6.302343 6.294868 5.001961 5.417413 22 O 3.827080 5.081110 4.469722 2.952081 3.912682 23 O 2.870208 4.490054 5.088424 4.473906 4.522712 11 12 13 14 15 11 H 0.000000 12 H 2.580350 0.000000 13 H 1.767233 2.460211 0.000000 14 H 2.907802 4.148228 2.306734 0.000000 15 C 4.396528 4.188739 2.786656 2.704894 0.000000 16 C 3.825143 2.587921 2.761997 3.247884 2.307961 17 C 4.224704 3.663212 3.307583 2.739358 2.305944 18 H 3.968317 4.344298 2.367326 2.267823 1.096221 19 H 4.257452 2.347350 3.389328 4.231690 3.240808 20 H 4.982323 4.418794 4.290046 3.398698 3.241637 21 H 5.458999 5.040954 3.790347 3.718895 1.098382 22 O 4.573665 4.507047 3.351256 2.341627 1.454427 23 O 3.921666 2.984191 2.358313 3.249658 1.454521 16 17 18 19 20 16 C 0.000000 17 C 1.378065 0.000000 18 H 3.017411 3.013658 0.000000 19 H 1.071932 2.262696 3.966557 0.000000 20 H 2.260869 1.072655 3.964057 2.877846 0.000000 21 H 3.013641 3.013643 1.860783 3.792418 3.797304 22 O 2.283082 1.412710 2.084080 3.308706 2.060028 23 O 1.413865 2.281108 2.083064 2.060229 3.309094 21 22 23 21 H 0.000000 22 O 2.078919 0.000000 23 O 2.080133 2.329809 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 -2.031266 0.674869 -0.727858 2 6 0 -2.016414 -0.753319 -0.680190 3 6 0 -1.119675 -1.365849 0.155287 4 6 0 -0.684881 -0.724443 1.449415 5 6 0 -0.718163 0.814411 1.405595 6 6 0 -1.154464 1.360463 0.071616 7 1 0 -2.601994 1.170510 -1.507604 8 1 0 -2.580564 -1.311720 -1.421173 9 1 0 -0.938032 -2.438789 0.101889 10 1 0 -1.356602 -1.093826 2.250601 11 1 0 -1.419881 1.198121 2.174983 12 1 0 -1.001316 2.432986 -0.051700 13 1 0 0.274629 1.230675 1.674293 14 1 0 0.334060 -1.074945 1.714363 15 6 0 2.393796 0.010776 0.337719 16 6 0 0.638177 0.672799 -1.006235 17 6 0 0.643701 -0.705045 -0.982186 18 1 0 2.296940 0.024607 1.429565 19 1 0 0.308408 1.410979 -1.710067 20 1 0 0.313283 -1.466455 -1.661646 21 1 0 3.419915 0.011432 -0.054101 22 8 0 1.710290 -1.164889 -0.178021 23 8 0 1.695494 1.164695 -0.206778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9025010 1.0880102 1.0109508 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 382.9674059810 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007274 0.000283 0.002599 Ang= -0.89 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) = -0.783074210068E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 -0.000252970 -0.000184748 0.000208663 2 6 0.000343248 -0.000315295 0.000054711 3 6 0.006214357 -0.000665380 0.018842792 4 6 -0.000075285 -0.000860515 -0.001920658 5 6 -0.000385813 0.000300882 -0.000828521 6 6 -0.004593764 -0.002571179 0.019349211 7 1 0.000261919 0.000187280 0.000050786 8 1 -0.000239255 0.000055200 0.000034318 9 1 0.000419675 -0.000059299 -0.000243059 10 1 -0.000060589 0.000190995 0.000362170 11 1 0.000232401 -0.000275793 0.000353748 12 1 -0.000074857 0.000196366 -0.000220046 13 1 0.000137800 0.000214943 0.000067158 14 1 0.000710505 0.000380266 0.000937141 15 6 -0.000253788 -0.001248601 0.000120444 16 6 0.003713700 0.002951690 -0.019100636 17 6 -0.005968192 0.001162941 -0.018773975 18 1 0.000021830 0.000190344 0.000317092 19 1 0.000185448 -0.000022904 -0.000037020 20 1 -0.000204710 0.000196923 0.000026319 21 1 -0.000028282 0.000021550 0.000101476 22 8 -0.000513405 0.000225934 0.000314223 23 8 0.000410028 -0.000071598 -0.000016337 ------------------------------------------------------------------- Cartesian Forces: Max 0.019349211 RMS 0.004790883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019752145 RMS 0.002483017 Search for a local minimum. Step number 19 out of a maximum of 134 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 14 15 16 17 18 19 DE= -8.02D-05 DEPred=-3.96D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.8616D+00 4.4161D-01 Trust test= 2.03D+00 RLast= 1.47D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00242 0.00421 0.00751 0.01946 0.02095 Eigenvalues --- 0.02191 0.02228 0.02323 0.02397 0.02596 Eigenvalues --- 0.02631 0.04230 0.04614 0.05003 0.05127 Eigenvalues --- 0.06624 0.06998 0.07347 0.07517 0.08273 Eigenvalues --- 0.08720 0.09583 0.10282 0.10656 0.12326 Eigenvalues --- 0.13043 0.13503 0.14373 0.15117 0.15259 Eigenvalues --- 0.15704 0.16397 0.19847 0.20822 0.22083 Eigenvalues --- 0.24240 0.25543 0.28381 0.29540 0.31803 Eigenvalues --- 0.32113 0.32354 0.33712 0.33738 0.33767 Eigenvalues --- 0.34166 0.34526 0.34774 0.35101 0.35952 Eigenvalues --- 0.37178 0.38213 0.39965 0.40832 0.42907 Eigenvalues --- 0.45354 0.46129 0.47336 0.53755 0.64826 Eigenvalues --- 0.732451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.89621051D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82477 -0.88801 -0.41675 0.55115 -0.07116 Iteration 1 RMS(Cart)= 0.01241709 RMS(Int)= 0.00010252 Iteration 2 RMS(Cart)= 0.00024169 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002580 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70053 -0.00002 0.00104 -0.00056 0.00048 2.70101 R2 2.58967 0.00006 0.00028 -0.00060 -0.00033 2.58934 R3 2.05224 -0.00028 -0.00066 -0.00021 -0.00087 2.05137 R4 2.58924 0.00016 -0.00053 0.00046 -0.00007 2.58917 R5 2.05201 -0.00017 0.00025 -0.00051 -0.00026 2.05176 R6 2.85043 -0.00096 -0.00089 -0.00026 -0.00115 2.84928 R7 2.05889 0.00046 0.00115 0.00007 0.00122 2.06011 R8 4.15740 0.01861 0.00000 0.00000 0.00000 4.15740 R9 2.90987 -0.00011 0.00124 -0.00007 0.00118 2.91105 R10 2.09543 0.00034 0.00076 0.00050 0.00126 2.09669 R11 2.09691 -0.00005 -0.00261 0.00106 -0.00158 2.09533 R12 2.84592 -0.00007 -0.00046 0.00046 0.00000 2.84592 R13 2.09717 0.00023 -0.00006 0.00046 0.00040 2.09757 R14 2.09675 0.00007 -0.00050 0.00016 -0.00034 2.09641 R15 2.06055 0.00010 0.00100 -0.00029 0.00070 2.06126 R16 4.16092 0.01975 0.00000 0.00000 0.00000 4.16092 R17 4.42503 0.00088 0.01623 0.01070 0.02687 4.45191 R18 2.07156 0.00036 0.00065 0.00027 0.00092 2.07248 R19 2.07564 -0.00009 0.00005 -0.00027 -0.00021 2.07543 R20 2.74847 -0.00027 -0.00141 -0.00085 -0.00225 2.74621 R21 2.74865 -0.00047 -0.00022 -0.00062 -0.00085 2.74780 R22 2.60416 0.00067 0.00102 0.00030 0.00131 2.60548 R23 2.02566 -0.00011 -0.00054 0.00008 -0.00046 2.02519 R24 2.67182 -0.00063 -0.00130 -0.00049 -0.00180 2.67001 R25 2.02702 -0.00028 -0.00018 -0.00051 -0.00068 2.02634 R26 2.66964 -0.00033 0.00103 -0.00101 0.00004 2.66967 A1 2.06448 0.00001 -0.00066 0.00008 -0.00059 2.06389 A2 2.07776 -0.00015 -0.00055 -0.00012 -0.00067 2.07709 A3 2.12562 0.00014 0.00111 -0.00001 0.00110 2.12672 A4 2.06453 -0.00008 0.00012 -0.00087 -0.00075 2.06378 A5 2.07803 -0.00015 -0.00079 -0.00021 -0.00099 2.07704 A6 2.12495 0.00023 0.00081 0.00070 0.00151 2.12646 A7 2.11965 0.00006 -0.00070 -0.00042 -0.00114 2.11851 A8 2.11703 -0.00013 0.00014 -0.00021 -0.00007 2.11697 A9 1.99627 0.00008 0.00013 0.00050 0.00064 1.99691 A10 1.97611 0.00014 -0.00029 -0.00048 -0.00080 1.97532 A11 1.87930 -0.00043 -0.00298 0.00021 -0.00276 1.87654 A12 1.91265 0.00110 -0.00121 0.00343 0.00220 1.91484 A13 1.91811 0.00010 -0.00345 -0.00049 -0.00398 1.91413 A14 1.92017 -0.00064 0.00230 -0.00025 0.00208 1.92225 A15 1.85305 -0.00029 0.00595 -0.00256 0.00341 1.85646 A16 1.97558 0.00004 -0.00005 -0.00043 -0.00046 1.97512 A17 1.91715 -0.00006 -0.00248 -0.00003 -0.00251 1.91464 A18 1.92697 -0.00027 0.00068 -0.00016 0.00052 1.92750 A19 1.88131 -0.00024 0.00014 0.00003 0.00018 1.88149 A20 1.91527 0.00039 0.00080 0.00102 0.00182 1.91709 A21 1.84228 0.00014 0.00091 -0.00042 0.00048 1.84276 A22 2.11849 -0.00023 0.00169 0.00007 0.00177 2.12025 A23 2.11294 0.00022 0.00086 -0.00036 0.00049 2.11343 A24 1.99998 -0.00002 -0.00181 0.00013 -0.00168 1.99829 A25 1.93784 0.00314 -0.00724 -0.00678 -0.01422 1.92362 A26 2.02399 0.00005 -0.00299 0.00079 -0.00220 2.02178 A27 1.89849 -0.00027 0.00178 -0.00092 0.00087 1.89936 A28 1.89698 0.00012 -0.00136 0.00090 -0.00048 1.89650 A29 1.88917 0.00007 0.00071 -0.00017 0.00053 1.88969 A30 1.89072 -0.00041 0.00124 -0.00077 0.00047 1.89119 A31 1.85763 0.00049 0.00094 0.00013 0.00108 1.85871 A32 2.34791 -0.00013 -0.00208 0.00020 -0.00188 2.34604 A33 1.91239 0.00001 0.00051 -0.00029 0.00021 1.91260 A34 1.94093 0.00013 0.00202 -0.00002 0.00201 1.94294 A35 2.34261 0.00014 -0.00060 0.00119 0.00059 2.34319 A36 1.91603 -0.00006 -0.00077 0.00001 -0.00076 1.91527 A37 1.94130 -0.00002 -0.00021 0.00055 0.00034 1.94164 A38 1.52937 -0.00075 0.01464 0.00062 0.01528 1.54465 A39 1.57459 0.00150 0.00105 0.00202 0.00304 1.57764 A40 1.86873 -0.00029 -0.00028 0.00011 -0.00020 1.86853 A41 1.86992 -0.00015 -0.00037 0.00001 -0.00038 1.86955 D1 -0.00808 0.00003 0.00526 0.00014 0.00541 -0.00267 D2 -2.96376 0.00002 0.00429 0.00229 0.00658 -2.95718 D3 2.94972 0.00007 0.00479 -0.00021 0.00458 2.95430 D4 -0.00596 0.00006 0.00381 0.00194 0.00575 -0.00021 D5 -0.54807 -0.00002 -0.00008 -0.00139 -0.00146 -0.54953 D6 2.95207 0.00007 -0.00217 -0.00087 -0.00306 2.94901 D7 2.78262 -0.00002 0.00060 -0.00101 -0.00041 2.78221 D8 -0.00043 0.00006 -0.00150 -0.00050 -0.00200 -0.00243 D9 0.54961 0.00005 0.00011 0.00320 0.00330 0.55291 D10 -2.94605 0.00009 -0.00133 0.00287 0.00153 -2.94452 D11 -2.78315 0.00002 0.00093 0.00088 0.00181 -2.78134 D12 0.00438 0.00006 -0.00051 0.00055 0.00004 0.00441 D13 -0.51067 0.00002 -0.01071 -0.00497 -0.01570 -0.52637 D14 1.61340 -0.00006 -0.01738 -0.00575 -0.02314 1.59026 D15 -2.66149 -0.00007 -0.01259 -0.00687 -0.01947 -2.68097 D16 2.96221 0.00003 -0.00939 -0.00454 -0.01393 2.94828 D17 -1.19690 -0.00006 -0.01606 -0.00532 -0.02137 -1.21828 D18 0.81139 -0.00006 -0.01127 -0.00644 -0.01771 0.79368 D19 -0.01794 -0.00016 0.01473 0.00344 0.01819 0.00025 D20 2.08575 -0.00048 0.01315 0.00316 0.01633 2.10208 D21 -2.17276 -0.00050 0.01319 0.00254 0.01574 -2.15702 D22 -2.12010 0.00023 0.02123 0.00383 0.02505 -2.09505 D23 -0.01642 -0.00009 0.01965 0.00356 0.02319 0.00678 D24 2.00826 -0.00011 0.01968 0.00293 0.02261 2.03086 D25 2.12873 0.00090 0.01468 0.00738 0.02203 2.15076 D26 -2.05077 0.00058 0.01310 0.00710 0.02018 -2.03059 D27 -0.02610 0.00056 0.01313 0.00648 0.01959 -0.00651 D28 0.72094 0.00099 0.01586 0.00293 0.01872 0.73966 D29 -1.46255 0.00049 0.01547 0.00132 0.01675 -1.44579 D30 2.74595 0.00088 0.01497 0.00351 0.01842 2.76436 D31 0.53619 0.00015 -0.01048 -0.00063 -0.01112 0.52507 D32 -2.94232 0.00012 -0.00803 -0.00121 -0.00926 -2.95157 D33 -1.58774 0.00037 -0.00745 -0.00034 -0.00778 -1.59552 D34 1.21695 0.00033 -0.00501 -0.00092 -0.00592 1.21102 D35 2.69744 0.00013 -0.00900 -0.00038 -0.00939 2.68805 D36 -0.78106 0.00010 -0.00656 -0.00096 -0.00753 -0.78859 D37 1.87095 -0.00050 -0.02100 -0.00394 -0.02489 1.84606 D38 0.00212 -0.00016 -0.02044 -0.00395 -0.02451 -0.02239 D39 0.46859 -0.00085 -0.00469 -0.00782 -0.01248 0.45611 D40 2.03063 0.00051 0.00094 -0.00552 -0.00459 2.02604 D41 2.68158 -0.00092 -0.00676 -0.00757 -0.01430 2.66728 D42 -2.03957 0.00044 -0.00113 -0.00526 -0.00641 -2.04598 D43 -1.57248 -0.00111 -0.00449 -0.00848 -0.01293 -1.58541 D44 -0.01044 0.00025 0.00114 -0.00618 -0.00505 -0.01549 D45 -2.03723 -0.00024 -0.00190 0.00896 0.00708 -2.03015 D46 2.03293 -0.00010 0.00191 0.00790 0.00983 2.04276 D47 0.00485 -0.00023 0.00000 0.00841 0.00842 0.01327 D48 -0.00683 -0.00006 0.00835 -0.00136 0.00699 0.00016 D49 2.65460 0.00009 0.00396 0.00347 0.00742 2.66203 D50 -2.67104 -0.00013 0.00635 -0.00101 0.00535 -2.66569 D51 -0.00961 0.00003 0.00196 0.00383 0.00579 -0.00382 D52 0.00274 0.00013 -0.00118 -0.00767 -0.00885 -0.00611 D53 -2.77983 0.00015 -0.00155 -0.00749 -0.00906 -2.78889 D54 1.54110 -0.00049 0.01372 0.00287 0.01661 1.55771 D55 0.01248 -0.00018 -0.00193 0.00160 -0.00031 0.01216 D56 -1.96355 -0.00032 0.01033 0.00676 0.01709 -1.94646 D57 2.79101 -0.00001 -0.00532 0.00549 0.00017 2.79118 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.047836 0.001800 NO RMS Displacement 0.012560 0.001200 NO Predicted change in Energy=-2.358647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606170 0.484279 -0.662451 2 6 0 2.031873 0.535172 -0.750294 3 6 0 2.623934 1.747435 -0.989337 4 6 0 2.014131 3.031691 -0.487132 5 6 0 0.477658 2.976402 -0.391140 6 6 0 -0.095342 1.650897 -0.818613 7 1 0 0.113707 -0.483046 -0.650167 8 1 0 2.589661 -0.394872 -0.802527 9 1 0 3.680974 1.820606 -1.245789 10 1 0 2.443873 3.235887 0.515194 11 1 0 0.161330 3.160764 0.656722 12 1 0 -1.179455 1.644487 -0.938755 13 1 0 0.022594 3.793389 -0.987928 14 1 0 2.325883 3.873383 -1.138134 15 6 0 1.029183 4.038343 -3.541097 16 6 0 0.438673 1.890916 -2.941213 17 6 0 1.814144 1.933315 -3.026416 18 1 0 1.051749 4.837204 -2.790040 19 1 0 -0.296664 1.120125 -3.058149 20 1 0 2.573634 1.206124 -3.236610 21 1 0 0.953756 4.366222 -4.586564 22 8 0 2.229086 3.230324 -3.402449 23 8 0 -0.094586 3.161401 -3.253970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429313 0.000000 3 C 2.402871 1.370131 0.000000 4 C 2.915887 2.510414 1.507775 0.000000 5 C 2.510139 2.916193 2.544544 1.540462 0.000000 6 C 1.370220 2.403030 2.726340 2.542902 1.505996 7 H 1.085536 2.173972 3.375103 3.998946 3.488171 8 H 2.174112 1.085742 2.150709 3.488845 3.999410 9 H 3.403010 2.148812 1.090163 2.195598 3.511057 10 H 3.512171 3.010825 2.124036 1.109519 2.180545 11 H 3.016898 3.517437 3.281986 2.181270 1.109986 12 H 2.147297 3.402753 3.805119 3.511025 2.195428 13 H 3.375900 3.835316 3.309517 2.190252 1.109373 14 H 3.830106 3.373502 2.151891 1.108801 2.185981 15 C 4.593138 4.589791 3.781927 3.363061 3.369589 16 C 2.683176 3.029266 2.933560 3.131446 2.771764 17 C 3.024440 2.680101 2.200000 2.773876 3.133513 18 H 4.865504 4.860935 3.906529 3.080494 3.089804 19 H 2.637949 3.330232 3.633648 3.950189 3.340401 20 H 3.319378 2.631625 2.312095 3.347442 3.952683 21 H 5.530728 5.527771 4.752640 4.439675 4.445206 22 O 4.205021 3.786378 2.859715 2.929971 3.492844 23 O 3.791307 4.205627 3.810277 3.481222 2.925318 6 7 8 9 10 6 C 0.000000 7 H 2.150765 0.000000 8 H 3.375599 2.482204 0.000000 9 H 3.804188 4.288004 2.509141 0.000000 10 H 3.277018 4.540727 3.865236 2.575752 0.000000 11 H 2.126545 3.871380 4.546289 4.219416 2.288161 12 H 1.090769 2.506382 4.287631 4.873301 4.216045 13 H 2.152405 4.290720 4.915865 4.164386 2.903925 14 H 3.302101 4.910225 4.289547 2.462063 1.775900 15 C 3.791619 5.444129 5.439509 4.149554 4.370216 16 C 2.201865 3.315145 3.798098 3.659498 4.216222 17 C 2.932625 3.791682 3.311731 2.582322 3.825736 18 H 3.918532 5.810683 5.804308 4.289219 3.927697 19 H 2.310362 2.921804 3.964078 4.426842 4.975518 20 H 3.628769 3.948952 2.913452 2.359483 4.267647 21 H 4.761412 6.302087 6.297868 5.007859 5.433787 22 O 3.817559 5.083208 4.475673 2.957442 3.923531 23 O 2.865761 4.483879 5.085453 4.481671 4.544878 11 12 13 14 15 11 H 0.000000 12 H 2.577275 0.000000 13 H 1.767580 2.462747 0.000000 14 H 2.900798 4.158741 2.309567 0.000000 15 C 4.375500 4.169031 2.755339 2.735484 0.000000 16 C 3.825516 2.586292 2.758233 3.277626 2.306514 17 C 4.219471 3.661064 3.290130 2.755240 2.304822 18 H 3.934904 4.312652 2.322997 2.298078 1.096710 19 H 4.263125 2.355018 3.396186 4.259653 3.241467 20 H 4.979746 4.422441 4.272975 3.402830 3.240295 21 H 5.438117 5.026425 3.761034 3.743967 1.098269 22 O 4.556021 4.494755 3.318969 2.355847 1.453233 23 O 3.919057 2.972910 2.355437 3.292772 1.454072 16 17 18 19 20 16 C 0.000000 17 C 1.378760 0.000000 18 H 3.013192 3.011592 0.000000 19 H 1.071687 2.262255 3.963177 0.000000 20 H 2.261473 1.072294 3.962361 2.877126 0.000000 21 H 3.016560 3.015521 1.859818 3.799572 3.799027 22 O 2.283053 1.412731 2.084042 3.309214 2.060000 23 O 1.412910 2.281058 2.082697 2.060580 3.307992 21 22 23 21 H 0.000000 22 O 2.078187 0.000000 23 O 2.080005 2.329431 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 -2.025802 0.702171 -0.712343 2 6 0 -2.021169 -0.727055 -0.697355 3 6 0 -1.130310 -1.363994 0.126016 4 6 0 -0.698582 -0.755418 1.436219 5 6 0 -0.704889 0.784950 1.420527 6 6 0 -1.141325 1.362198 0.099795 7 1 0 -2.594737 1.218735 -1.479066 8 1 0 -2.586972 -1.263321 -1.453082 9 1 0 -0.954461 -2.437044 0.047942 10 1 0 -1.391978 -1.123793 2.220142 11 1 0 -1.396205 1.164289 2.201713 12 1 0 -0.977817 2.435960 -0.000593 13 1 0 0.296051 1.179206 1.691433 14 1 0 0.308704 -1.130261 1.708811 15 6 0 2.389700 0.002081 0.341284 16 6 0 0.641855 0.684740 -0.999992 17 6 0 0.642580 -0.693991 -0.991104 18 1 0 2.285713 0.008399 1.433035 19 1 0 0.311364 1.430159 -1.695434 20 1 0 0.311880 -1.446922 -1.679252 21 1 0 3.419095 0.000713 -0.041518 22 8 0 1.705137 -1.165342 -0.188228 23 8 0 1.701992 1.164065 -0.198324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9018183 1.0883203 1.0116403 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 382.9865682020 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.009119 0.000363 0.002613 Ang= -1.09 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) = -0.787828244182E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 0.000163373 -0.000080697 0.000219185 2 6 0.000040870 -0.000345851 -0.000030419 3 6 0.006841662 -0.000923337 0.018485825 4 6 -0.000511557 -0.001009240 -0.001395069 5 6 0.000030740 0.000191662 -0.000616664 6 6 -0.005150503 -0.002160962 0.019150622 7 1 0.000076804 0.000031554 0.000028456 8 1 -0.000120649 0.000086162 0.000059582 9 1 0.000152055 -0.000079245 -0.000079272 10 1 0.000098330 0.000441557 0.000087701 11 1 0.000095893 -0.000257328 0.000230317 12 1 0.000046584 0.000092623 -0.000169322 13 1 0.000031899 0.000109335 0.000134102 14 1 0.000620423 0.000472627 0.000717215 15 6 -0.000343197 -0.000248061 0.000014620 16 6 0.004647310 0.002498243 -0.018928474 17 6 -0.006531373 0.001212768 -0.018458490 18 1 0.000098826 0.000076769 0.000266036 19 1 0.000039851 -0.000030740 -0.000084656 20 1 -0.000153920 0.000083092 -0.000058364 21 1 -0.000086013 -0.000055991 -0.000021307 22 8 -0.000100249 -0.000129251 0.000383631 23 8 0.000012842 0.000024310 0.000064746 ------------------------------------------------------------------- Cartesian Forces: Max 0.019150622 RMS 0.004761336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019690474 RMS 0.002464698 Search for a local minimum. Step number 20 out of a maximum of 134 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 15 16 17 18 19 20 DE= -4.75D-05 DEPred=-2.36D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.8616D+00 3.2485D-01 Trust test= 2.02D+00 RLast= 1.08D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 0 Eigenvalues --- 0.00231 0.00421 0.00742 0.01694 0.02092 Eigenvalues --- 0.02191 0.02232 0.02325 0.02391 0.02627 Eigenvalues --- 0.02638 0.03817 0.04612 0.04906 0.05033 Eigenvalues --- 0.06591 0.06730 0.07399 0.07537 0.08244 Eigenvalues --- 0.09064 0.09888 0.10236 0.10703 0.12306 Eigenvalues --- 0.13087 0.13631 0.14247 0.15072 0.15166 Eigenvalues --- 0.15688 0.15909 0.19789 0.20848 0.22071 Eigenvalues --- 0.24163 0.25459 0.28538 0.29370 0.31754 Eigenvalues --- 0.31845 0.32317 0.33649 0.33750 0.33831 Eigenvalues --- 0.33853 0.34521 0.34678 0.34800 0.35948 Eigenvalues --- 0.37172 0.37366 0.39426 0.40531 0.42934 Eigenvalues --- 0.44936 0.46117 0.47035 0.50653 0.65278 Eigenvalues --- 0.690891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.32180984D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42616 0.14697 -1.46981 1.08930 -0.19261 Iteration 1 RMS(Cart)= 0.00593728 RMS(Int)= 0.00003898 Iteration 2 RMS(Cart)= 0.00007860 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002464 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70101 -0.00003 0.00079 -0.00074 0.00002 2.70103 R2 2.58934 0.00023 0.00071 -0.00056 0.00014 2.58948 R3 2.05137 -0.00006 -0.00071 0.00012 -0.00059 2.05078 R4 2.58917 0.00020 0.00090 -0.00070 0.00019 2.58936 R5 2.05176 -0.00014 -0.00040 -0.00024 -0.00064 2.05111 R6 2.84928 -0.00066 -0.00168 -0.00068 -0.00236 2.84693 R7 2.06011 0.00016 0.00149 -0.00045 0.00104 2.06115 R8 4.15740 0.01848 0.00000 0.00000 0.00000 4.15740 R9 2.91105 -0.00004 0.00100 -0.00025 0.00078 2.91184 R10 2.09669 0.00020 0.00132 0.00024 0.00156 2.09825 R11 2.09533 0.00022 -0.00051 -0.00006 -0.00055 2.09478 R12 2.84592 -0.00003 -0.00001 -0.00020 -0.00020 2.84572 R13 2.09757 0.00015 0.00073 0.00023 0.00095 2.09852 R14 2.09641 0.00000 -0.00072 -0.00035 -0.00107 2.09534 R15 2.06126 -0.00003 0.00049 -0.00038 0.00010 2.06136 R16 4.16092 0.01969 0.00000 0.00000 0.00000 4.16092 R17 4.45191 0.00079 0.00868 0.00402 0.01272 4.46462 R18 2.07248 0.00024 0.00134 0.00000 0.00135 2.07383 R19 2.07543 0.00001 0.00002 -0.00003 -0.00001 2.07541 R20 2.74621 0.00020 -0.00047 0.00077 0.00031 2.74653 R21 2.74780 -0.00018 -0.00061 0.00000 -0.00061 2.74719 R22 2.60548 0.00013 0.00116 0.00011 0.00125 2.60673 R23 2.02519 0.00000 -0.00031 0.00023 -0.00007 2.02512 R24 2.67001 -0.00018 -0.00091 0.00012 -0.00081 2.66921 R25 2.02634 -0.00015 -0.00076 0.00002 -0.00073 2.02561 R26 2.66967 -0.00022 0.00040 -0.00007 0.00033 2.67001 A1 2.06389 0.00010 -0.00039 0.00023 -0.00014 2.06376 A2 2.07709 -0.00010 -0.00078 0.00009 -0.00070 2.07638 A3 2.12672 0.00000 0.00121 -0.00056 0.00064 2.12736 A4 2.06378 -0.00002 -0.00093 0.00048 -0.00043 2.06335 A5 2.07704 -0.00006 -0.00092 0.00035 -0.00058 2.07646 A6 2.12646 0.00009 0.00170 -0.00051 0.00118 2.12764 A7 2.11851 -0.00002 -0.00032 -0.00042 -0.00070 2.11781 A8 2.11697 -0.00007 -0.00101 -0.00013 -0.00116 2.11581 A9 1.99691 0.00009 0.00096 0.00050 0.00143 1.99834 A10 1.97532 0.00011 -0.00061 0.00038 -0.00017 1.97515 A11 1.87654 -0.00041 -0.00058 -0.00006 -0.00066 1.87588 A12 1.91484 0.00095 0.00157 0.00077 0.00229 1.91713 A13 1.91413 0.00020 -0.00302 -0.00042 -0.00346 1.91067 A14 1.92225 -0.00043 0.00287 0.00187 0.00473 1.92699 A15 1.85646 -0.00046 -0.00032 -0.00281 -0.00312 1.85334 A16 1.97512 0.00014 -0.00026 -0.00005 -0.00019 1.97493 A17 1.91464 0.00000 -0.00285 -0.00013 -0.00301 1.91163 A18 1.92750 -0.00017 0.00121 0.00047 0.00165 1.92914 A19 1.88149 -0.00027 -0.00128 -0.00070 -0.00204 1.87945 A20 1.91709 0.00021 0.00258 0.00023 0.00278 1.91987 A21 1.84276 0.00008 0.00055 0.00016 0.00073 1.84349 A22 2.12025 -0.00036 -0.00019 -0.00035 -0.00048 2.11978 A23 2.11343 0.00019 0.00102 0.00014 0.00114 2.11457 A24 1.99829 0.00014 -0.00093 0.00080 -0.00016 1.99813 A25 1.92362 0.00313 -0.00782 -0.00440 -0.01210 1.91152 A26 2.02178 0.00010 -0.00186 0.00087 -0.00098 2.02080 A27 1.89936 -0.00028 0.00001 -0.00073 -0.00073 1.89863 A28 1.89650 0.00021 0.00023 -0.00007 0.00016 1.89666 A29 1.88969 0.00015 0.00058 0.00051 0.00108 1.89077 A30 1.89119 -0.00033 0.00046 -0.00053 -0.00007 1.89112 A31 1.85871 0.00017 0.00080 -0.00012 0.00068 1.85939 A32 2.34604 -0.00009 -0.00338 0.00039 -0.00297 2.34307 A33 1.91260 0.00016 0.00033 0.00081 0.00114 1.91374 A34 1.94294 -0.00003 0.00102 0.00055 0.00159 1.94453 A35 2.34319 0.00012 -0.00019 -0.00008 -0.00027 2.34292 A36 1.91527 -0.00004 -0.00053 -0.00069 -0.00122 1.91404 A37 1.94164 -0.00002 0.00032 0.00105 0.00138 1.94302 A38 1.54465 -0.00088 0.00390 0.00070 0.00462 1.54926 A39 1.57764 0.00139 0.00333 0.00267 0.00603 1.58366 A40 1.86853 -0.00013 -0.00036 0.00042 0.00004 1.86857 A41 1.86955 -0.00016 -0.00027 -0.00033 -0.00062 1.86892 D1 -0.00267 0.00002 0.00209 0.00182 0.00390 0.00124 D2 -2.95718 -0.00001 0.00278 0.00001 0.00279 -2.95438 D3 2.95430 0.00006 0.00249 0.00032 0.00280 2.95711 D4 -0.00021 0.00003 0.00319 -0.00149 0.00169 0.00149 D5 -0.54953 0.00001 -0.00216 -0.00070 -0.00287 -0.55241 D6 2.94901 0.00007 -0.00170 -0.00282 -0.00453 2.94448 D7 2.78221 -0.00002 -0.00235 0.00077 -0.00159 2.78062 D8 -0.00243 0.00005 -0.00189 -0.00135 -0.00325 -0.00568 D9 0.55291 0.00002 0.00276 -0.00134 0.00143 0.55434 D10 -2.94452 0.00005 0.00169 -0.00142 0.00028 -2.94424 D11 -2.78134 0.00003 0.00174 0.00063 0.00237 -2.77897 D12 0.00441 0.00006 0.00067 0.00055 0.00122 0.00563 D13 -0.52637 0.00009 -0.00696 -0.00032 -0.00727 -0.53364 D14 1.59026 0.00013 -0.01154 -0.00063 -0.01218 1.57808 D15 -2.68097 -0.00015 -0.01143 -0.00359 -0.01505 -2.69601 D16 2.94828 0.00009 -0.00560 -0.00014 -0.00573 2.94255 D17 -1.21828 0.00012 -0.01019 -0.00046 -0.01064 -1.22892 D18 0.79368 -0.00015 -0.01007 -0.00342 -0.01350 0.78018 D19 0.00025 -0.00021 0.00597 0.00143 0.00741 0.00766 D20 2.10208 -0.00046 0.00214 0.00041 0.00257 2.10465 D21 -2.15702 -0.00046 0.00184 0.00080 0.00264 -2.15438 D22 -2.09505 0.00010 0.00925 0.00154 0.01078 -2.08427 D23 0.00678 -0.00016 0.00543 0.00052 0.00594 0.01272 D24 2.03086 -0.00015 0.00513 0.00091 0.00601 2.03687 D25 2.15076 0.00079 0.00972 0.00411 0.01386 2.16462 D26 -2.03059 0.00054 0.00590 0.00309 0.00902 -2.02157 D27 -0.00651 0.00054 0.00560 0.00348 0.00909 0.00258 D28 0.73966 0.00110 0.00862 0.00311 0.01175 0.75141 D29 -1.44579 0.00059 0.00632 0.00078 0.00702 -1.43877 D30 2.76436 0.00085 0.00854 0.00191 0.01043 2.77479 D31 0.52507 0.00013 -0.00205 -0.00106 -0.00311 0.52195 D32 -2.95157 0.00009 -0.00212 0.00082 -0.00130 -2.95288 D33 -1.59552 0.00024 0.00259 -0.00038 0.00221 -1.59331 D34 1.21102 0.00019 0.00253 0.00151 0.00403 1.21505 D35 2.68805 0.00018 0.00131 -0.00031 0.00102 2.68907 D36 -0.78859 0.00014 0.00125 0.00158 0.00283 -0.78576 D37 1.84606 -0.00019 -0.01096 -0.00273 -0.01364 1.83242 D38 -0.02239 -0.00002 -0.01044 -0.00309 -0.01357 -0.03596 D39 0.45611 -0.00075 -0.00745 0.00091 -0.00655 0.44956 D40 2.02604 0.00044 -0.00275 0.00391 0.00117 2.02720 D41 2.66728 -0.00071 -0.00938 0.00186 -0.00754 2.65974 D42 -2.04598 0.00047 -0.00468 0.00485 0.00018 -2.04580 D43 -1.58541 -0.00094 -0.00815 0.00143 -0.00674 -1.59215 D44 -0.01549 0.00025 -0.00344 0.00442 0.00098 -0.01450 D45 -2.03015 -0.00012 0.00457 -0.00451 0.00006 -2.03010 D46 2.04276 -0.00016 0.00642 -0.00520 0.00122 2.04398 D47 0.01327 -0.00026 0.00512 -0.00547 -0.00035 0.01292 D48 0.00016 -0.00007 -0.00102 0.00222 0.00120 0.00135 D49 2.66203 0.00007 -0.00205 0.00322 0.00117 2.66320 D50 -2.66569 -0.00015 0.00389 -0.00277 0.00112 -2.66457 D51 -0.00382 -0.00001 0.00287 -0.00177 0.00109 -0.00273 D52 -0.00611 0.00017 -0.00499 0.00454 -0.00044 -0.00655 D53 -2.78889 0.00014 -0.00003 0.00085 0.00083 -2.78806 D54 1.55771 -0.00065 0.00555 -0.00019 0.00538 1.56309 D55 0.01216 -0.00016 0.00044 -0.00174 -0.00130 0.01087 D56 -1.94646 -0.00050 0.00468 0.00036 0.00505 -1.94140 D57 2.79118 -0.00001 -0.00042 -0.00119 -0.00162 2.78956 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.022925 0.001800 NO RMS Displacement 0.005994 0.001200 NO Predicted change in Energy=-1.328502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605438 0.487114 -0.659800 2 6 0 2.031092 0.536127 -0.749665 3 6 0 2.623845 1.747719 -0.990963 4 6 0 2.016494 3.031283 -0.487756 5 6 0 0.479125 2.979939 -0.397414 6 6 0 -0.094979 1.653790 -0.821023 7 1 0 0.112777 -0.479694 -0.643110 8 1 0 2.587002 -0.394723 -0.800489 9 1 0 3.681147 1.818490 -1.249334 10 1 0 2.440106 3.228288 0.519523 11 1 0 0.162469 3.165287 0.650710 12 1 0 -1.178826 1.648951 -0.944101 13 1 0 0.026941 3.797208 -0.994952 14 1 0 2.338014 3.876441 -1.128944 15 6 0 1.024071 4.036515 -3.536057 16 6 0 0.439672 1.886380 -2.944289 17 6 0 1.815749 1.931840 -3.028874 18 1 0 1.044281 4.833371 -2.781771 19 1 0 -0.291728 1.112422 -3.064588 20 1 0 2.576236 1.207107 -3.241957 21 1 0 0.947687 4.368783 -4.580060 22 8 0 2.226699 3.231953 -3.399190 23 8 0 -0.097344 3.155857 -3.252756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429324 0.000000 3 C 2.402657 1.370232 0.000000 4 C 2.914357 2.508906 1.506528 0.000000 5 C 2.509777 2.916316 2.543715 1.540877 0.000000 6 C 1.370296 2.403007 2.725749 2.543005 1.505892 7 H 1.085223 2.173287 3.374586 3.996903 3.487640 8 H 2.173482 1.085403 2.151208 3.487233 3.999244 9 H 3.402955 2.148675 1.090712 2.195891 3.511079 10 H 3.502977 3.004307 2.123067 1.110346 2.178967 11 H 3.014344 3.516431 3.280695 2.179787 1.110490 12 H 2.148090 3.402904 3.804241 3.511290 2.195267 13 H 3.376938 3.835549 3.308222 2.191396 1.108807 14 H 3.835291 3.375759 2.152253 1.108508 2.189594 15 C 4.587632 4.585934 3.778276 3.359693 3.356248 16 C 2.684086 3.028560 2.933483 3.135558 2.772003 17 C 3.027309 2.681264 2.200000 2.776032 3.132037 18 H 4.856470 4.854849 3.901700 3.074936 3.072421 19 H 2.641765 3.329636 3.633743 3.956006 3.345991 20 H 3.327157 2.637975 2.315492 3.350605 3.953762 21 H 5.527471 5.525843 4.749853 4.436013 4.432039 22 O 4.203200 3.784933 2.856612 2.925902 3.482555 23 O 3.786755 4.202224 3.808337 3.482680 2.918261 6 7 8 9 10 6 C 0.000000 7 H 2.150946 0.000000 8 H 3.374885 2.480680 0.000000 9 H 3.803907 4.287473 2.509368 0.000000 10 H 3.271508 4.529603 3.858785 2.580033 0.000000 11 H 2.125300 3.868116 4.545108 4.219612 2.282282 12 H 1.090823 2.507980 4.287036 4.872499 4.211076 13 H 2.153916 4.292208 4.915690 4.163324 2.905284 14 H 3.309751 4.915651 4.291004 2.460419 1.774252 15 C 3.781675 5.440197 5.437091 4.148348 4.371054 16 C 2.201865 3.316714 3.796094 3.658503 4.219058 17 C 2.933053 3.795718 3.312616 2.580566 3.829063 18 H 3.905404 5.802606 5.799865 4.288466 3.927234 19 H 2.316328 2.926092 3.960393 4.424638 4.978520 20 H 3.632608 3.958274 2.920058 2.359060 4.272287 21 H 4.752758 6.301142 6.297896 5.006949 5.434500 22 O 3.811526 5.083401 4.476141 2.955533 3.924521 23 O 2.858240 4.480138 5.081923 4.480987 4.546866 11 12 13 14 15 11 H 0.000000 12 H 2.577162 0.000000 13 H 1.768021 2.464034 0.000000 14 H 2.899294 4.167018 2.316311 0.000000 15 C 4.362387 4.155894 2.740210 2.747046 0.000000 16 C 3.825763 2.583924 2.760711 3.295379 2.305384 17 C 4.218301 3.659752 3.288810 2.768387 2.305135 18 H 3.916889 4.296483 2.302463 2.306794 1.097422 19 H 4.268956 2.360354 3.404852 4.278091 3.240977 20 H 4.981325 4.424461 4.272769 3.412758 3.240565 21 H 5.424567 5.013955 3.745327 3.753080 1.098262 22 O 4.546117 4.486753 3.307387 2.362577 1.453399 23 O 3.912114 2.961462 2.350416 3.310708 1.453751 16 17 18 19 20 16 C 0.000000 17 C 1.379423 0.000000 18 H 3.012760 3.012492 0.000000 19 H 1.071648 2.261456 3.963631 0.000000 20 H 2.261619 1.071906 3.963389 2.875003 0.000000 21 H 3.015983 3.016356 1.859843 3.799565 3.799854 22 O 2.282754 1.412908 2.084193 3.308602 2.060800 23 O 1.412484 2.282163 2.083072 2.061266 3.308439 21 22 23 21 H 0.000000 22 O 2.079113 0.000000 23 O 2.079668 2.329895 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 -2.024567 0.710493 -0.704749 2 6 0 -2.022486 -0.718822 -0.699917 3 6 0 -1.131718 -1.362712 0.118297 4 6 0 -0.700211 -0.764225 1.431782 5 6 0 -0.696359 0.776626 1.423740 6 6 0 -1.134831 1.363015 0.107837 7 1 0 -2.595491 1.232690 -1.465712 8 1 0 -2.590820 -1.247974 -1.458266 9 1 0 -0.958089 -2.436019 0.031588 10 1 0 -1.402323 -1.128564 2.210989 11 1 0 -1.386525 1.153661 2.207771 12 1 0 -0.965807 2.436437 0.012492 13 1 0 0.305946 1.164440 1.696574 14 1 0 0.299979 -1.151816 1.711395 15 6 0 2.384934 0.000340 0.343271 16 6 0 0.642952 0.687097 -1.001592 17 6 0 0.642130 -0.692319 -0.997067 18 1 0 2.277259 0.003817 1.435392 19 1 0 0.314522 1.432770 -1.697678 20 1 0 0.313623 -1.442220 -1.688958 21 1 0 3.415958 -0.000284 -0.035106 22 8 0 1.701301 -1.165814 -0.190676 23 8 0 1.700287 1.164076 -0.195586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011024 1.0901213 1.0133838 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 383.0588869986 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002519 -0.000165 0.000849 Ang= -0.31 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) = -0.790376257754E-02 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.000281665 -0.000065959 0.000036881 2 6 -0.000247405 -0.000286795 0.000101949 3 6 0.007424948 -0.001484559 0.017889852 4 6 -0.000622731 -0.000479859 -0.000613252 5 6 0.000390335 0.000115435 -0.000076370 6 6 -0.005206895 -0.001991207 0.018643294 7 1 -0.000069053 -0.000073980 0.000007661 8 1 0.000021456 0.000009980 0.000009106 9 1 -0.000072854 -0.000014431 -0.000005528 10 1 0.000154888 0.000384740 -0.000094285 11 1 -0.000008449 -0.000124812 0.000064789 12 1 0.000085687 0.000009599 -0.000062084 13 1 -0.000029626 0.000092572 0.000020109 14 1 0.000233593 0.000371766 0.000416648 15 6 -0.000095578 0.000198588 0.000163188 16 6 0.005120711 0.002099105 -0.018613886 17 6 -0.007215260 0.001719243 -0.018111291 18 1 0.000088176 -0.000158888 0.000075688 19 1 -0.000042211 0.000007990 0.000051133 20 1 -0.000053740 0.000024288 0.000009041 21 1 -0.000006452 -0.000130895 -0.000030325 22 8 -0.000160715 -0.000172904 0.000212573 23 8 0.000029513 -0.000049018 -0.000094888 ------------------------------------------------------------------- Cartesian Forces: Max 0.018643294 RMS 0.004691082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019374218 RMS 0.002419471 Search for a local minimum. Step number 21 out of a maximum of 134 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 15 16 17 18 19 20 21 DE= -2.55D-05 DEPred=-1.33D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 2.8616D+00 1.6048D-01 Trust test= 1.92D+00 RLast= 5.35D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 1 ITU= 0 Eigenvalues --- 0.00231 0.00444 0.00768 0.01475 0.02103 Eigenvalues --- 0.02191 0.02233 0.02325 0.02390 0.02618 Eigenvalues --- 0.02659 0.03471 0.04625 0.04786 0.05008 Eigenvalues --- 0.06149 0.06648 0.07353 0.07637 0.08174 Eigenvalues --- 0.08641 0.09622 0.10319 0.10755 0.12045 Eigenvalues --- 0.12530 0.13516 0.14147 0.15074 0.15169 Eigenvalues --- 0.15684 0.15983 0.19726 0.20855 0.22200 Eigenvalues --- 0.23783 0.25047 0.28348 0.29415 0.31749 Eigenvalues --- 0.31941 0.32380 0.33533 0.33748 0.33771 Eigenvalues --- 0.34137 0.34449 0.34751 0.34800 0.35891 Eigenvalues --- 0.36951 0.37257 0.39188 0.40512 0.42949 Eigenvalues --- 0.45292 0.46094 0.46828 0.50151 0.66566 Eigenvalues --- 0.680541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.62214156D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23611 0.06098 -0.69764 0.42175 -0.02121 Iteration 1 RMS(Cart)= 0.00327233 RMS(Int)= 0.00002615 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002523 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70103 0.00000 -0.00018 0.00029 0.00009 2.70112 R2 2.58948 0.00030 -0.00010 0.00072 0.00062 2.59011 R3 2.05078 0.00010 -0.00034 0.00047 0.00012 2.05090 R4 2.58936 0.00029 0.00030 0.00048 0.00077 2.59013 R5 2.05111 0.00000 -0.00047 0.00027 -0.00020 2.05091 R6 2.84693 0.00001 -0.00102 0.00035 -0.00066 2.84626 R7 2.06115 -0.00007 0.00049 -0.00037 0.00013 2.06127 R8 4.15740 0.01817 0.00000 0.00000 0.00000 4.15740 R9 2.91184 -0.00015 0.00024 -0.00035 -0.00010 2.91174 R10 2.09825 0.00004 0.00068 0.00000 0.00069 2.09894 R11 2.09478 0.00046 0.00081 -0.00081 0.00003 2.09480 R12 2.84572 0.00016 0.00028 0.00004 0.00033 2.84605 R13 2.09852 0.00004 0.00069 -0.00007 0.00062 2.09914 R14 2.09534 0.00007 -0.00042 0.00000 -0.00041 2.09493 R15 2.06136 -0.00008 -0.00017 -0.00012 -0.00030 2.06106 R16 4.16092 0.01937 0.00000 0.00000 0.00000 4.16092 R17 4.46462 0.00082 -0.00406 0.00201 -0.00201 4.46262 R18 2.07383 -0.00006 0.00052 -0.00034 0.00018 2.07401 R19 2.07541 -0.00001 -0.00018 0.00010 -0.00007 2.07534 R20 2.74653 -0.00004 -0.00018 0.00005 -0.00013 2.74639 R21 2.74719 -0.00010 -0.00090 0.00057 -0.00033 2.74686 R22 2.60673 -0.00035 0.00047 -0.00065 -0.00017 2.60656 R23 2.02512 0.00002 0.00000 0.00006 0.00006 2.02518 R24 2.66921 -0.00012 -0.00057 0.00021 -0.00037 2.66884 R25 2.02561 -0.00006 -0.00052 0.00008 -0.00045 2.02516 R26 2.67001 -0.00037 -0.00058 0.00009 -0.00050 2.66951 A1 2.06376 0.00011 -0.00013 0.00019 0.00008 2.06384 A2 2.07638 -0.00002 -0.00032 0.00028 -0.00006 2.07633 A3 2.12736 -0.00008 0.00036 -0.00034 0.00002 2.12737 A4 2.06335 -0.00004 -0.00041 0.00024 -0.00015 2.06320 A5 2.07646 0.00004 -0.00030 0.00028 -0.00003 2.07643 A6 2.12764 -0.00001 0.00065 -0.00054 0.00011 2.12775 A7 2.11781 -0.00006 0.00032 -0.00067 -0.00030 2.11752 A8 2.11581 0.00005 -0.00082 0.00048 -0.00036 2.11545 A9 1.99834 0.00003 0.00055 0.00017 0.00068 1.99903 A10 1.97515 0.00008 -0.00033 0.00034 0.00010 1.97524 A11 1.87588 -0.00042 0.00094 -0.00025 0.00065 1.87653 A12 1.91713 0.00084 0.00157 0.00138 0.00295 1.92008 A13 1.91067 0.00026 -0.00089 0.00022 -0.00066 1.91001 A14 1.92699 -0.00038 0.00130 0.00050 0.00174 1.92872 A15 1.85334 -0.00042 -0.00280 -0.00241 -0.00520 1.84814 A16 1.97493 0.00012 -0.00029 0.00044 0.00023 1.97516 A17 1.91163 0.00007 -0.00116 0.00007 -0.00111 1.91053 A18 1.92914 -0.00013 0.00055 0.00014 0.00066 1.92980 A19 1.87945 -0.00020 -0.00128 -0.00051 -0.00183 1.87762 A20 1.91987 0.00009 0.00182 -0.00031 0.00148 1.92135 A21 1.84349 0.00003 0.00034 0.00014 0.00049 1.84398 A22 2.11978 -0.00024 -0.00098 -0.00054 -0.00148 2.11830 A23 2.11457 0.00007 0.00064 0.00029 0.00090 2.11548 A24 1.99813 0.00014 0.00023 0.00028 0.00049 1.99862 A25 1.91152 0.00321 -0.00204 -0.00182 -0.00372 1.90780 A26 2.02080 0.00014 0.00016 0.00108 0.00124 2.02205 A27 1.89863 -0.00020 -0.00072 -0.00055 -0.00127 1.89736 A28 1.89666 0.00017 0.00050 0.00001 0.00052 1.89719 A29 1.89077 0.00003 0.00015 -0.00028 -0.00013 1.89065 A30 1.89112 -0.00020 -0.00036 -0.00003 -0.00040 1.89072 A31 1.85939 0.00006 0.00028 -0.00033 -0.00005 1.85933 A32 2.34307 0.00005 -0.00095 -0.00007 -0.00101 2.34205 A33 1.91374 0.00000 0.00023 -0.00020 0.00002 1.91376 A34 1.94453 -0.00003 0.00031 -0.00026 0.00005 1.94458 A35 2.34292 0.00000 0.00058 -0.00058 0.00000 2.34292 A36 1.91404 0.00020 -0.00042 0.00040 -0.00002 1.91402 A37 1.94302 -0.00011 0.00079 0.00001 0.00080 1.94381 A38 1.54926 -0.00053 -0.00230 0.00014 -0.00218 1.54708 A39 1.58366 0.00102 0.00281 0.00011 0.00295 1.58661 A40 1.86857 -0.00014 0.00004 -0.00004 -0.00001 1.86856 A41 1.86892 -0.00012 -0.00016 0.00012 -0.00005 1.86887 D1 0.00124 -0.00008 -0.00024 -0.00057 -0.00082 0.00041 D2 -2.95438 -0.00003 -0.00002 -0.00038 -0.00040 -2.95478 D3 2.95711 -0.00002 -0.00074 0.00017 -0.00058 2.95653 D4 0.00149 0.00003 -0.00052 0.00036 -0.00016 0.00133 D5 -0.55241 0.00004 -0.00225 0.00056 -0.00170 -0.55411 D6 2.94448 0.00010 -0.00191 0.00039 -0.00152 2.94295 D7 2.78062 -0.00004 -0.00165 -0.00028 -0.00194 2.77868 D8 -0.00568 0.00003 -0.00132 -0.00045 -0.00176 -0.00744 D9 0.55434 0.00001 0.00100 0.00027 0.00129 0.55563 D10 -2.94424 0.00009 0.00130 0.00021 0.00153 -2.94271 D11 -2.77897 -0.00003 0.00066 0.00017 0.00083 -2.77814 D12 0.00563 0.00005 0.00096 0.00011 0.00107 0.00671 D13 -0.53364 0.00015 0.00120 -0.00002 0.00118 -0.53246 D14 1.57808 0.00025 0.00055 0.00029 0.00086 1.57894 D15 -2.69601 -0.00005 -0.00143 -0.00198 -0.00341 -2.69942 D16 2.94255 0.00007 0.00118 -0.00005 0.00114 2.94368 D17 -1.22892 0.00017 0.00053 0.00027 0.00082 -1.22810 D18 0.78018 -0.00013 -0.00145 -0.00200 -0.00345 0.77673 D19 0.00766 -0.00026 -0.00362 -0.00001 -0.00364 0.00402 D20 2.10465 -0.00038 -0.00626 -0.00032 -0.00659 2.09806 D21 -2.15438 -0.00037 -0.00621 -0.00003 -0.00627 -2.16065 D22 -2.08427 0.00003 -0.00400 -0.00007 -0.00407 -2.08833 D23 0.01272 -0.00009 -0.00665 -0.00038 -0.00702 0.00571 D24 2.03687 -0.00008 -0.00660 -0.00009 -0.00669 2.03018 D25 2.16462 0.00060 -0.00083 0.00244 0.00163 2.16625 D26 -2.02157 0.00049 -0.00348 0.00213 -0.00132 -2.02289 D27 0.00258 0.00050 -0.00343 0.00242 -0.00100 0.00158 D28 0.75141 0.00108 -0.00044 0.00175 0.00143 0.75284 D29 -1.43877 0.00065 -0.00203 -0.00003 -0.00205 -1.44082 D30 2.77479 0.00078 -0.00006 0.00084 0.00083 2.77562 D31 0.52195 0.00016 0.00432 -0.00024 0.00410 0.52605 D32 -2.95288 0.00009 0.00410 -0.00006 0.00405 -2.94883 D33 -1.59331 0.00013 0.00686 -0.00025 0.00661 -1.58669 D34 1.21505 0.00006 0.00665 -0.00007 0.00656 1.22161 D35 2.68907 0.00015 0.00622 0.00003 0.00627 2.69534 D36 -0.78576 0.00008 0.00600 0.00020 0.00621 -0.77955 D37 1.83242 0.00022 0.00057 -0.00151 -0.00094 1.83148 D38 -0.03596 0.00039 0.00054 -0.00147 -0.00086 -0.03682 D39 0.44956 -0.00057 -0.00370 -0.00343 -0.00715 0.44240 D40 2.02720 0.00033 -0.00147 -0.00328 -0.00473 2.02247 D41 2.65974 -0.00051 -0.00387 -0.00264 -0.00653 2.65321 D42 -2.04580 0.00039 -0.00165 -0.00248 -0.00411 -2.04991 D43 -1.59215 -0.00070 -0.00407 -0.00299 -0.00709 -1.59924 D44 -0.01450 0.00020 -0.00185 -0.00284 -0.00467 -0.01917 D45 -2.03010 -0.00003 0.00294 0.00495 0.00789 -2.02221 D46 2.04398 -0.00018 0.00265 0.00362 0.00626 2.05023 D47 0.01292 -0.00015 0.00250 0.00414 0.00663 0.01955 D48 0.00135 -0.00008 -0.00255 0.00110 -0.00146 -0.00010 D49 2.66320 0.00014 0.00019 0.00069 0.00089 2.66408 D50 -2.66457 -0.00013 -0.00161 0.00263 0.00102 -2.66355 D51 -0.00273 0.00010 0.00112 0.00223 0.00336 0.00063 D52 -0.00655 0.00003 -0.00227 -0.00398 -0.00625 -0.01279 D53 -2.78806 -0.00002 -0.00120 -0.00287 -0.00406 -2.79212 D54 1.56309 -0.00043 -0.00106 0.00063 -0.00044 1.56264 D55 0.01087 -0.00019 0.00049 0.00046 0.00093 0.01180 D56 -1.94140 -0.00025 0.00104 0.00012 0.00115 -1.94025 D57 2.78956 -0.00001 0.00258 -0.00006 0.00252 2.79209 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.015742 0.001800 NO RMS Displacement 0.003272 0.001200 NO Predicted change in Energy=-6.151773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604569 0.488032 -0.658876 2 6 0 2.030337 0.536590 -0.747959 3 6 0 2.623419 1.747890 -0.992211 4 6 0 2.016432 3.032130 -0.491348 5 6 0 0.479272 2.980516 -0.398527 6 6 0 -0.095775 1.654772 -0.822735 7 1 0 0.111742 -0.478733 -0.640458 8 1 0 2.586030 -0.394396 -0.796318 9 1 0 3.680647 1.817466 -1.251492 10 1 0 2.440968 3.232267 0.515324 11 1 0 0.165553 3.161730 0.651550 12 1 0 -1.179225 1.650718 -0.947917 13 1 0 0.025515 3.799682 -0.991857 14 1 0 2.338696 3.878616 -1.130432 15 6 0 1.023606 4.035918 -3.532921 16 6 0 0.440261 1.884546 -2.945959 17 6 0 1.816220 1.930731 -3.030593 18 1 0 1.043272 4.827973 -2.773441 19 1 0 -0.290007 1.109590 -3.067010 20 1 0 2.576952 1.206448 -3.243135 21 1 0 0.948521 4.373606 -4.575236 22 8 0 2.226475 3.231389 -3.398749 23 8 0 -0.097511 3.152965 -3.256559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429374 0.000000 3 C 2.402938 1.370639 0.000000 4 C 2.914423 2.508737 1.506177 0.000000 5 C 2.509175 2.915592 2.543461 1.540825 0.000000 6 C 1.370625 2.403387 2.726060 2.543295 1.506064 7 H 1.085289 2.173349 3.374923 3.997029 3.487121 8 H 2.173420 1.085296 2.151548 3.486908 3.998336 9 H 3.403065 2.148887 1.090780 2.196096 3.511273 10 H 3.504559 3.005191 2.123517 1.110710 2.178704 11 H 3.009753 3.511040 3.277498 2.179166 1.110819 12 H 2.148791 3.403315 3.804143 3.511264 2.195633 13 H 3.378344 3.837520 3.310431 2.191665 1.108588 14 H 3.837398 3.377944 2.154104 1.108522 2.190828 15 C 4.585109 4.584192 3.774874 3.353276 3.351805 16 C 2.684771 3.029278 2.932913 3.134705 2.773460 17 C 3.028947 2.683261 2.200000 2.775054 3.133249 18 H 4.847570 4.846941 3.893142 3.062685 3.061276 19 H 2.643049 3.330213 3.633217 3.955989 3.348575 20 H 3.329386 2.640720 2.315595 3.349572 3.954665 21 H 5.527555 5.526397 4.747392 4.429236 4.427843 22 O 4.202796 3.785115 2.854778 2.921780 3.480946 23 O 3.787181 4.203121 3.808538 3.482779 2.920747 6 7 8 9 10 6 C 0.000000 7 H 2.151309 0.000000 8 H 3.375182 2.480626 0.000000 9 H 3.804164 4.287538 2.509523 0.000000 10 H 3.273218 4.531296 3.859291 2.580719 0.000000 11 H 2.124319 3.863308 4.538839 4.217168 2.280580 12 H 1.090666 2.509121 4.287495 4.872199 4.212857 13 H 2.154983 4.293687 4.917800 4.166124 2.903096 14 H 3.311617 4.917915 4.293184 2.462484 1.771085 15 C 3.777298 5.438742 5.436712 4.145638 4.363835 16 C 2.201865 3.317883 3.797216 3.657296 4.218964 17 C 2.933686 3.797829 3.315238 2.579558 3.828555 18 H 3.895111 5.794696 5.793294 4.281966 3.913542 19 H 2.317697 2.927854 3.961010 4.423041 4.979668 20 H 3.633566 3.961190 2.923986 2.357569 4.271821 21 H 4.750145 6.303005 6.300436 5.004562 5.426220 22 O 3.809779 5.083825 4.477526 2.953728 3.919946 23 O 2.857986 4.480737 5.083103 4.480885 4.547226 11 12 13 14 15 11 H 0.000000 12 H 2.578736 0.000000 13 H 1.768439 2.464015 0.000000 14 H 2.900334 4.168046 2.318673 0.000000 15 C 4.360075 4.150167 2.740256 2.743384 0.000000 16 C 3.827366 2.582554 2.767359 3.297955 2.305042 17 C 4.218795 3.659048 3.294852 2.770893 2.304861 18 H 3.908621 4.285671 2.295050 2.297582 1.097519 19 H 4.271592 2.360950 3.412097 4.281111 3.241303 20 H 4.980617 4.424282 4.278195 3.414786 3.240797 21 H 5.422266 5.009877 3.744588 3.747570 1.098222 22 O 4.545016 4.483736 3.310636 2.361516 1.453328 23 O 3.916962 2.959168 2.358443 3.313924 1.453577 16 17 18 19 20 16 C 0.000000 17 C 1.379332 0.000000 18 H 3.009510 3.009583 0.000000 19 H 1.071681 2.260926 3.961084 0.000000 20 H 2.261322 1.071669 3.960838 2.873996 0.000000 21 H 3.017995 3.017692 1.860617 3.802958 3.802259 22 O 2.282447 1.412643 2.083281 3.308287 2.060931 23 O 1.412289 2.281947 2.083373 2.061156 3.307849 21 22 23 21 H 0.000000 22 O 2.078929 0.000000 23 O 2.079196 2.329652 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 -2.024863 0.713075 -0.701428 2 6 0 -2.023620 -0.716297 -0.700366 3 6 0 -1.130892 -1.362875 0.114267 4 6 0 -0.697492 -0.768478 1.428583 5 6 0 -0.695842 0.772343 1.426048 6 6 0 -1.133242 1.363183 0.111582 7 1 0 -2.596953 1.237590 -1.460012 8 1 0 -2.593757 -1.243034 -1.458890 9 1 0 -0.957202 -2.435877 0.023175 10 1 0 -1.397445 -1.136032 2.208741 11 1 0 -1.390486 1.144537 2.208902 12 1 0 -0.962134 2.436317 0.018537 13 1 0 0.304333 1.161226 1.704235 14 1 0 0.301752 -1.157439 1.709727 15 6 0 2.381721 0.000056 0.345875 16 6 0 0.642985 0.689084 -1.001439 17 6 0 0.642717 -0.690247 -1.000130 18 1 0 2.266792 0.001576 1.437359 19 1 0 0.314592 1.435491 -1.696806 20 1 0 0.314243 -1.438503 -1.693450 21 1 0 3.414733 -0.000859 -0.026922 22 8 0 1.700397 -1.165079 -0.193032 23 8 0 1.701190 1.164571 -0.196036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9008095 1.0906491 1.0139369 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 383.0808031076 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001270 -0.000067 0.000029 Ang= -0.15 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) = -0.791258241117E-02 A.U. after 13 cycles NFock= 12 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 0.000195089 0.000115265 -0.000017395 2 6 -0.000298851 0.000083534 -0.000035998 3 6 0.007331890 -0.001759647 0.017812441 4 6 -0.000478962 -0.000143474 -0.000147379 5 6 0.000331808 0.000015808 0.000085673 6 6 -0.004847790 -0.002074394 0.018480292 7 1 -0.000056280 -0.000026574 -0.000022504 8 1 0.000050495 -0.000000516 -0.000001235 9 1 -0.000109471 0.000005999 0.000047557 10 1 0.000109351 0.000165121 -0.000088544 11 1 -0.000029714 -0.000034134 -0.000029872 12 1 0.000071287 -0.000021131 -0.000016713 13 1 -0.000031201 0.000023015 -0.000049050 14 1 0.000113551 0.000141836 0.000133369 15 6 -0.000043409 0.000258392 0.000084929 16 6 0.004947375 0.001900270 -0.018620310 17 6 -0.007107374 0.001665982 -0.017789063 18 1 0.000002753 -0.000093663 -0.000002754 19 1 -0.000071908 0.000015224 0.000078586 20 1 0.000028788 -0.000039889 -0.000022523 21 1 -0.000019328 -0.000078340 -0.000013125 22 8 0.000018306 -0.000157610 0.000067765 23 8 -0.000106405 0.000038926 0.000065854 ------------------------------------------------------------------- Cartesian Forces: Max 0.018620310 RMS 0.004645130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019162767 RMS 0.002399180 Search for a local minimum. Step number 22 out of a maximum of 134 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 15 16 17 18 19 20 21 22 DE= -8.82D-06 DEPred=-6.15D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 2.8616D+00 9.4211D-02 Trust test= 1.43D+00 RLast= 3.14D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= 1 0 Eigenvalues --- 0.00251 0.00509 0.00750 0.01425 0.02092 Eigenvalues --- 0.02189 0.02233 0.02326 0.02383 0.02618 Eigenvalues --- 0.02705 0.03220 0.04438 0.04710 0.05018 Eigenvalues --- 0.05511 0.06642 0.07385 0.07559 0.08118 Eigenvalues --- 0.08556 0.09507 0.10295 0.10710 0.11972 Eigenvalues --- 0.12522 0.13576 0.14212 0.15110 0.15202 Eigenvalues --- 0.15689 0.16114 0.19661 0.20834 0.22021 Eigenvalues --- 0.23443 0.24885 0.28347 0.29513 0.31750 Eigenvalues --- 0.32030 0.32294 0.33610 0.33746 0.33747 Eigenvalues --- 0.34239 0.34492 0.34789 0.34967 0.35914 Eigenvalues --- 0.37064 0.37340 0.39245 0.40510 0.43076 Eigenvalues --- 0.45435 0.46001 0.46417 0.50368 0.63780 Eigenvalues --- 0.675511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.36403349D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14056 0.03738 -0.31485 0.10576 0.03115 Iteration 1 RMS(Cart)= 0.00128990 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70112 -0.00011 -0.00007 -0.00027 -0.00035 2.70078 R2 2.59011 -0.00001 0.00016 -0.00030 -0.00014 2.58996 R3 2.05090 0.00005 0.00004 0.00008 0.00011 2.05101 R4 2.59013 -0.00007 0.00018 -0.00010 0.00007 2.59020 R5 2.05091 0.00003 -0.00013 0.00011 -0.00001 2.05090 R6 2.84626 -0.00003 -0.00037 0.00023 -0.00014 2.84612 R7 2.06127 -0.00012 0.00003 -0.00026 -0.00023 2.06105 R8 4.15740 0.01809 0.00000 0.00000 0.00000 4.15740 R9 2.91174 -0.00019 -0.00006 -0.00037 -0.00043 2.91131 R10 2.09894 -0.00001 0.00020 0.00000 0.00020 2.09914 R11 2.09480 0.00048 0.00024 0.00033 0.00057 2.09537 R12 2.84605 0.00005 0.00004 0.00019 0.00022 2.84627 R13 2.09914 -0.00003 0.00023 -0.00007 0.00016 2.09930 R14 2.09493 0.00006 -0.00021 0.00021 0.00000 2.09493 R15 2.06106 -0.00007 -0.00015 -0.00013 -0.00029 2.06077 R16 4.16092 0.01916 0.00000 0.00000 0.00000 4.16092 R17 4.46262 0.00089 -0.00293 -0.00076 -0.00368 4.45894 R18 2.07401 -0.00007 0.00014 -0.00025 -0.00011 2.07390 R19 2.07534 -0.00001 0.00001 -0.00012 -0.00011 2.07523 R20 2.74639 0.00016 0.00038 0.00006 0.00044 2.74683 R21 2.74686 0.00001 -0.00008 -0.00001 -0.00009 2.74677 R22 2.60656 -0.00015 0.00000 -0.00005 -0.00004 2.60652 R23 2.02518 0.00003 0.00007 0.00002 0.00010 2.02528 R24 2.66884 0.00000 0.00006 -0.00004 0.00002 2.66886 R25 2.02516 0.00005 -0.00011 0.00010 -0.00001 2.02515 R26 2.66951 -0.00021 -0.00007 -0.00021 -0.00029 2.66922 A1 2.06384 0.00010 0.00007 -0.00005 0.00003 2.06387 A2 2.07633 -0.00001 -0.00004 0.00019 0.00015 2.07647 A3 2.12737 -0.00008 -0.00004 -0.00020 -0.00024 2.12713 A4 2.06320 -0.00001 0.00000 0.00024 0.00024 2.06343 A5 2.07643 0.00005 0.00004 0.00009 0.00013 2.07656 A6 2.12775 -0.00005 0.00001 -0.00035 -0.00033 2.12742 A7 2.11752 -0.00004 0.00006 -0.00004 0.00003 2.11754 A8 2.11545 0.00008 -0.00029 0.00027 -0.00003 2.11542 A9 1.99903 -0.00001 0.00027 -0.00013 0.00013 1.99915 A10 1.97524 0.00010 0.00009 -0.00001 0.00010 1.97534 A11 1.87653 -0.00043 0.00051 -0.00005 0.00045 1.87698 A12 1.92008 0.00067 0.00055 0.00038 0.00093 1.92101 A13 1.91001 0.00024 -0.00008 0.00049 0.00042 1.91043 A14 1.92872 -0.00035 0.00077 0.00023 0.00098 1.92971 A15 1.84814 -0.00026 -0.00200 -0.00112 -0.00312 1.84502 A16 1.97516 0.00000 0.00005 0.00008 0.00014 1.97530 A17 1.91053 0.00010 -0.00033 0.00041 0.00008 1.91060 A18 1.92980 -0.00006 0.00032 -0.00012 0.00020 1.93000 A19 1.87762 -0.00010 -0.00072 0.00005 -0.00067 1.87695 A20 1.92135 0.00006 0.00051 -0.00039 0.00012 1.92147 A21 1.84398 0.00000 0.00014 -0.00003 0.00011 1.84410 A22 2.11830 -0.00013 -0.00065 0.00013 -0.00052 2.11778 A23 2.11548 0.00001 0.00028 -0.00005 0.00023 2.11571 A24 1.99862 0.00010 0.00033 0.00006 0.00039 1.99901 A25 1.90780 0.00328 -0.00032 -0.00068 -0.00097 1.90684 A26 2.02205 0.00006 0.00038 0.00051 0.00089 2.02294 A27 1.89736 -0.00012 -0.00049 0.00014 -0.00035 1.89701 A28 1.89719 0.00012 0.00022 -0.00014 0.00008 1.89727 A29 1.89065 0.00007 0.00008 -0.00022 -0.00013 1.89051 A30 1.89072 -0.00019 -0.00017 -0.00037 -0.00055 1.89017 A31 1.85933 0.00006 -0.00005 0.00004 -0.00001 1.85933 A32 2.34205 0.00009 -0.00039 0.00091 0.00051 2.34257 A33 1.91376 0.00001 0.00017 0.00021 0.00038 1.91414 A34 1.94458 -0.00006 -0.00004 -0.00009 -0.00013 1.94446 A35 2.34292 0.00000 -0.00009 0.00016 0.00007 2.34299 A36 1.91402 0.00016 -0.00011 -0.00011 -0.00022 1.91381 A37 1.94381 -0.00010 0.00034 -0.00002 0.00032 1.94414 A38 1.54708 -0.00046 -0.00222 0.00106 -0.00117 1.54591 A39 1.58661 0.00096 0.00112 0.00053 0.00166 1.58827 A40 1.86856 -0.00013 0.00004 0.00006 0.00010 1.86866 A41 1.86887 -0.00010 -0.00006 -0.00018 -0.00023 1.86864 D1 0.00041 -0.00009 -0.00039 -0.00002 -0.00041 0.00001 D2 -2.95478 -0.00004 -0.00067 0.00014 -0.00053 -2.95531 D3 2.95653 -0.00004 -0.00043 -0.00037 -0.00081 2.95572 D4 0.00133 0.00001 -0.00072 -0.00022 -0.00093 0.00040 D5 -0.55411 0.00003 -0.00065 0.00035 -0.00030 -0.55440 D6 2.94295 0.00008 -0.00060 -0.00013 -0.00073 2.94223 D7 2.77868 -0.00002 -0.00060 0.00068 0.00007 2.77876 D8 -0.00744 0.00002 -0.00055 0.00020 -0.00036 -0.00780 D9 0.55563 -0.00002 -0.00004 -0.00036 -0.00039 0.55524 D10 -2.94271 0.00008 0.00012 -0.00008 0.00004 -2.94267 D11 -2.77814 -0.00006 0.00026 -0.00047 -0.00021 -2.77835 D12 0.00671 0.00004 0.00042 -0.00019 0.00023 0.00693 D13 -0.53246 0.00018 0.00163 0.00039 0.00202 -0.53044 D14 1.57894 0.00025 0.00195 0.00096 0.00292 1.58186 D15 -2.69942 0.00006 0.00014 -0.00020 -0.00005 -2.69947 D16 2.94368 0.00007 0.00159 0.00005 0.00164 2.94533 D17 -1.22810 0.00015 0.00190 0.00063 0.00254 -1.22556 D18 0.77673 -0.00005 0.00010 -0.00053 -0.00043 0.77630 D19 0.00402 -0.00024 -0.00256 0.00003 -0.00253 0.00149 D20 2.09806 -0.00030 -0.00367 0.00043 -0.00324 2.09482 D21 -2.16065 -0.00027 -0.00351 0.00057 -0.00294 -2.16359 D22 -2.08833 0.00007 -0.00322 -0.00024 -0.00345 -2.09179 D23 0.00571 0.00001 -0.00432 0.00016 -0.00416 0.00154 D24 2.03018 0.00004 -0.00417 0.00030 -0.00387 2.02632 D25 2.16625 0.00044 -0.00118 0.00070 -0.00048 2.16577 D26 -2.02289 0.00038 -0.00229 0.00110 -0.00119 -2.02408 D27 0.00158 0.00041 -0.00214 0.00124 -0.00089 0.00069 D28 0.75284 0.00106 -0.00098 0.00124 0.00030 0.75314 D29 -1.44082 0.00071 -0.00203 0.00081 -0.00121 -1.44203 D30 2.77562 0.00075 -0.00119 0.00076 -0.00042 2.77521 D31 0.52605 0.00013 0.00223 -0.00033 0.00191 0.52796 D32 -2.94883 0.00007 0.00219 0.00010 0.00229 -2.94654 D33 -1.58669 0.00007 0.00311 -0.00092 0.00219 -1.58451 D34 1.22161 0.00002 0.00307 -0.00049 0.00257 1.22418 D35 2.69534 0.00009 0.00307 -0.00072 0.00236 2.69769 D36 -0.77955 0.00004 0.00303 -0.00029 0.00275 -0.77680 D37 1.83148 0.00030 0.00175 -0.00163 0.00010 1.83158 D38 -0.03682 0.00046 0.00171 -0.00169 0.00005 -0.03677 D39 0.44240 -0.00054 -0.00034 -0.00036 -0.00071 0.44169 D40 2.02247 0.00032 0.00014 0.00052 0.00066 2.02313 D41 2.65321 -0.00050 -0.00014 0.00022 0.00008 2.65329 D42 -2.04991 0.00037 0.00034 0.00110 0.00145 -2.04846 D43 -1.59924 -0.00066 -0.00032 -0.00030 -0.00063 -1.59987 D44 -0.01917 0.00021 0.00016 0.00058 0.00075 -0.01843 D45 -2.02221 -0.00014 0.00022 -0.00105 -0.00084 -2.02305 D46 2.05023 -0.00017 -0.00029 -0.00134 -0.00164 2.04860 D47 0.01955 -0.00019 -0.00027 -0.00093 -0.00121 0.01834 D48 -0.00010 -0.00003 -0.00135 0.00207 0.00071 0.00061 D49 2.66408 0.00014 -0.00088 0.00214 0.00126 2.66534 D50 -2.66355 -0.00013 -0.00067 -0.00066 -0.00133 -2.66488 D51 0.00063 0.00004 -0.00019 -0.00059 -0.00078 -0.00015 D52 -0.01279 0.00010 0.00029 0.00095 0.00124 -0.01156 D53 -2.79212 -0.00002 0.00093 -0.00139 -0.00046 -2.79258 D54 1.56264 -0.00035 -0.00197 0.00126 -0.00072 1.56192 D55 0.01180 -0.00015 0.00002 -0.00001 0.00000 0.01179 D56 -1.94025 -0.00021 -0.00171 0.00137 -0.00034 -1.94060 D57 2.79209 -0.00001 0.00028 0.00010 0.00037 2.79246 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006061 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-1.844222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604203 0.488270 -0.659153 2 6 0 2.029821 0.536876 -0.747667 3 6 0 2.623222 1.747975 -0.992346 4 6 0 2.016011 3.032598 -0.492957 5 6 0 0.479192 2.980420 -0.398592 6 6 0 -0.096126 1.654867 -0.823451 7 1 0 0.111222 -0.478491 -0.641157 8 1 0 2.585721 -0.394021 -0.795168 9 1 0 3.680456 1.817191 -1.251197 10 1 0 2.441849 3.235474 0.512736 11 1 0 0.166443 3.159815 0.652175 12 1 0 -1.179297 1.650916 -0.949728 13 1 0 0.024372 3.800193 -0.990267 14 1 0 2.338456 3.879454 -1.131983 15 6 0 1.023831 4.035735 -3.531370 16 6 0 0.440718 1.883961 -2.946544 17 6 0 1.816667 1.929984 -3.031057 18 1 0 1.044189 4.827300 -2.771483 19 1 0 -0.290050 1.109367 -3.067332 20 1 0 2.577359 1.205733 -3.243834 21 1 0 0.948131 4.373097 -4.573686 22 8 0 2.226835 3.230872 -3.397915 23 8 0 -0.097255 3.152860 -3.254885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429190 0.000000 3 C 2.402980 1.370676 0.000000 4 C 2.914521 2.508724 1.506104 0.000000 5 C 2.508851 2.914998 2.543291 1.540598 0.000000 6 C 1.370549 2.403185 2.726179 2.543323 1.506183 7 H 1.085347 2.173324 3.375000 3.997240 3.486876 8 H 2.173327 1.085288 2.151380 3.486778 3.997699 9 H 3.402922 2.148800 1.090659 2.196023 3.511144 10 H 3.506765 3.006795 2.123869 1.110818 2.178898 11 H 3.008051 3.508781 3.276203 2.179086 1.110902 12 H 2.148733 3.402992 3.803996 3.511079 2.195887 13 H 3.378562 3.837958 3.311438 2.191608 1.108589 14 H 3.838142 3.378724 2.154945 1.108823 2.191572 15 C 4.583691 4.582906 3.773399 3.350023 3.350316 16 C 2.684555 3.029018 2.932696 3.133847 2.774124 17 C 3.028949 2.683292 2.200000 2.774427 3.134028 18 H 4.845896 4.845105 3.891133 3.058933 3.059543 19 H 2.642872 3.330225 3.633255 3.955267 3.348843 20 H 3.329966 2.641594 2.316317 3.349607 3.955657 21 H 5.525734 5.524950 4.745860 4.426020 4.426157 22 O 4.201859 3.784210 2.853571 2.919339 3.480363 23 O 3.785486 4.201663 3.807070 3.479742 2.918979 6 7 8 9 10 6 C 0.000000 7 H 2.151148 0.000000 8 H 3.375063 2.480725 0.000000 9 H 3.804193 4.287392 2.509157 0.000000 10 H 3.274910 4.533964 3.860641 2.580142 0.000000 11 H 2.123977 3.861738 4.536238 4.215893 2.280930 12 H 1.090514 2.508990 4.287309 4.871933 4.214537 13 H 2.155173 4.293781 4.918334 4.167413 2.902089 14 H 3.312276 4.918654 4.293853 2.463352 1.769321 15 C 3.775667 5.437317 5.435903 4.144730 4.359585 16 C 2.201865 3.317312 3.797191 3.657124 4.218735 17 C 2.933938 3.797487 3.315365 2.579599 3.828005 18 H 3.893518 5.793111 5.791748 4.280412 3.908127 19 H 2.317365 2.927223 3.961435 4.423152 4.980009 20 H 3.634212 3.961359 2.924936 2.358242 4.272005 21 H 4.748001 6.301040 6.299549 5.003718 5.421906 22 O 3.808912 5.082805 4.476935 2.952949 3.916560 23 O 2.855846 4.479034 5.082218 4.479942 4.544100 11 12 13 14 15 11 H 0.000000 12 H 2.579512 0.000000 13 H 1.768583 2.463708 0.000000 14 H 2.901507 4.168235 2.319774 0.000000 15 C 4.359403 4.148012 2.740729 2.740387 0.000000 16 C 3.828029 2.581866 2.769893 3.297883 2.304814 17 C 4.219232 3.658635 3.297700 2.771133 2.305014 18 H 3.907989 4.283935 2.295148 2.293796 1.097460 19 H 4.271703 2.359721 3.413737 4.281122 3.241179 20 H 4.980947 4.424203 4.281066 3.415519 3.241147 21 H 5.421504 5.006924 3.744654 3.744597 1.098165 22 O 4.544612 4.482368 3.312361 2.359569 1.453559 23 O 3.915955 2.956417 2.358459 3.311698 1.453529 16 17 18 19 20 16 C 0.000000 17 C 1.379310 0.000000 18 H 3.009662 3.009741 0.000000 19 H 1.071732 2.261191 3.961155 0.000000 20 H 2.261328 1.071664 3.960993 2.874452 0.000000 21 H 3.016762 3.017095 1.861038 3.801858 3.801984 22 O 2.282130 1.412492 2.083183 3.308290 2.061018 23 O 1.412300 2.282241 2.083344 2.061118 3.308320 21 22 23 21 H 0.000000 22 O 2.078990 0.000000 23 O 2.078713 2.329794 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 -2.024811 0.712544 -0.700962 2 6 0 -2.023517 -0.716644 -0.699077 3 6 0 -1.130123 -1.363023 0.115045 4 6 0 -0.695072 -0.767964 1.428432 5 6 0 -0.695504 0.772631 1.425929 6 6 0 -1.132877 1.363152 0.111175 7 1 0 -2.596974 1.236768 -1.459776 8 1 0 -2.594370 -1.243953 -1.456655 9 1 0 -0.956677 -2.435964 0.024203 10 1 0 -1.392291 -1.136953 2.210512 11 1 0 -1.391735 1.143975 2.207895 12 1 0 -0.961238 2.435962 0.017159 13 1 0 0.303779 1.163063 1.705150 14 1 0 0.304557 -1.156706 1.709697 15 6 0 2.380606 0.000802 0.345909 16 6 0 0.642628 0.688506 -1.002669 17 6 0 0.642610 -0.690802 -1.000991 18 1 0 2.265366 0.001970 1.437301 19 1 0 0.313814 1.435098 -1.697716 20 1 0 0.314357 -1.439351 -1.694092 21 1 0 3.413340 0.000728 -0.027491 22 8 0 1.699832 -1.164887 -0.193118 23 8 0 1.699472 1.164906 -0.195998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006493 1.0913260 1.0145466 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 383.1134923334 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 -0.000153 -0.000128 Ang= 0.03 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) = -0.791465273215E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.000065892 -0.000000399 -0.000023456 2 6 -0.000109175 0.000095049 -0.000023025 3 6 0.007239602 -0.001732632 0.017807347 4 6 -0.000245068 0.000087734 -0.000022891 5 6 0.000208446 -0.000004213 0.000100355 6 6 -0.004768230 -0.001967230 0.018474128 7 1 -0.000031732 -0.000023450 -0.000009827 8 1 0.000046818 -0.000022643 -0.000004283 9 1 -0.000056361 0.000013009 0.000032719 10 1 0.000046489 0.000034316 -0.000046948 11 1 -0.000013514 -0.000004333 -0.000048285 12 1 0.000009099 -0.000003221 0.000011178 13 1 -0.000018618 0.000005497 -0.000053465 14 1 -0.000005164 -0.000045063 0.000061210 15 6 0.000024936 0.000149503 0.000064677 16 6 0.004836750 0.001867722 -0.018506741 17 6 -0.007210201 0.001654175 -0.017779025 18 1 -0.000009907 -0.000058380 -0.000021756 19 1 -0.000019608 0.000013137 0.000038686 20 1 0.000022330 -0.000037015 -0.000020203 21 1 0.000016673 -0.000008406 -0.000025630 22 8 0.000016990 -0.000007130 -0.000018939 23 8 -0.000046446 -0.000006026 0.000014177 ------------------------------------------------------------------- Cartesian Forces: Max 0.018506741 RMS 0.004632631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019196114 RMS 0.002402820 Search for a local minimum. Step number 23 out of a maximum of 134 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 15 16 17 18 19 20 21 22 23 DE= -2.07D-06 DEPred=-1.84D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 2.8616D+00 4.0584D-02 Trust test= 1.12D+00 RLast= 1.35D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 1 0 Eigenvalues --- 0.00259 0.00487 0.00746 0.01630 0.02096 Eigenvalues --- 0.02185 0.02234 0.02327 0.02382 0.02625 Eigenvalues --- 0.02723 0.03220 0.03945 0.04721 0.04966 Eigenvalues --- 0.05327 0.06653 0.07335 0.07416 0.08088 Eigenvalues --- 0.08593 0.09501 0.10210 0.10715 0.12151 Eigenvalues --- 0.12643 0.13645 0.14181 0.15099 0.15163 Eigenvalues --- 0.15682 0.15864 0.19602 0.20761 0.21819 Eigenvalues --- 0.24049 0.24908 0.28761 0.29376 0.31729 Eigenvalues --- 0.31776 0.32143 0.33650 0.33724 0.33748 Eigenvalues --- 0.33964 0.34511 0.34603 0.34823 0.36059 Eigenvalues --- 0.37095 0.37255 0.39238 0.40583 0.43369 Eigenvalues --- 0.44668 0.46043 0.46280 0.50167 0.61213 Eigenvalues --- 0.681011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.28922035D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27062 -0.23407 -0.12017 0.08765 -0.00403 Iteration 1 RMS(Cart)= 0.00048327 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70078 0.00002 -0.00009 0.00003 -0.00006 2.70072 R2 2.58996 0.00010 -0.00003 0.00009 0.00006 2.59002 R3 2.05101 0.00004 0.00008 0.00007 0.00015 2.05116 R4 2.59020 -0.00009 0.00003 -0.00006 -0.00003 2.59018 R5 2.05090 0.00004 0.00004 0.00011 0.00015 2.05105 R6 2.84612 -0.00003 0.00013 0.00012 0.00025 2.84638 R7 2.06105 -0.00006 -0.00014 -0.00011 -0.00025 2.06080 R8 4.15740 0.01812 0.00000 0.00000 0.00000 4.15740 R9 2.91131 -0.00016 -0.00018 -0.00021 -0.00040 2.91091 R10 2.09914 -0.00002 -0.00005 0.00000 -0.00004 2.09910 R11 2.09537 0.00041 0.00019 -0.00025 -0.00006 2.09531 R12 2.84627 0.00003 0.00009 -0.00001 0.00008 2.84636 R13 2.09930 -0.00004 -0.00001 -0.00011 -0.00012 2.09918 R14 2.09493 0.00004 0.00007 0.00007 0.00014 2.09507 R15 2.06077 -0.00001 -0.00009 0.00002 -0.00008 2.06070 R16 4.16092 0.01920 0.00000 0.00000 0.00000 4.16092 R17 4.45894 0.00091 -0.00202 0.00011 -0.00191 4.45703 R18 2.07390 -0.00006 -0.00013 -0.00010 -0.00023 2.07367 R19 2.07523 0.00002 -0.00003 0.00009 0.00006 2.07529 R20 2.74683 0.00007 0.00008 0.00005 0.00013 2.74696 R21 2.74677 0.00004 0.00001 0.00022 0.00023 2.74700 R22 2.60652 -0.00014 -0.00012 -0.00020 -0.00031 2.60620 R23 2.02528 0.00000 0.00003 -0.00001 0.00002 2.02530 R24 2.66886 -0.00002 0.00005 0.00015 0.00020 2.66906 R25 2.02515 0.00004 0.00004 0.00011 0.00015 2.02530 R26 2.66922 -0.00012 -0.00012 0.00017 0.00005 2.66927 A1 2.06387 0.00007 0.00002 0.00002 0.00004 2.06390 A2 2.07647 -0.00001 0.00009 0.00006 0.00015 2.07662 A3 2.12713 -0.00005 -0.00011 -0.00006 -0.00017 2.12696 A4 2.06343 -0.00004 0.00009 0.00018 0.00027 2.06370 A5 2.07656 0.00005 0.00008 0.00007 0.00015 2.07670 A6 2.12742 -0.00002 -0.00018 -0.00018 -0.00036 2.12705 A7 2.11754 -0.00002 0.00005 -0.00012 -0.00007 2.11747 A8 2.11542 0.00006 0.00008 0.00013 0.00021 2.11563 A9 1.99915 -0.00002 -0.00006 -0.00004 -0.00010 1.99906 A10 1.97534 0.00014 0.00004 0.00010 0.00014 1.97548 A11 1.87698 -0.00045 0.00019 -0.00016 0.00002 1.87700 A12 1.92101 0.00058 0.00018 -0.00014 0.00004 1.92105 A13 1.91043 0.00021 0.00036 0.00017 0.00053 1.91097 A14 1.92971 -0.00034 -0.00006 0.00028 0.00022 1.92993 A15 1.84502 -0.00017 -0.00076 -0.00028 -0.00104 1.84398 A16 1.97530 -0.00004 0.00006 0.00016 0.00022 1.97552 A17 1.91060 0.00009 0.00022 0.00010 0.00033 1.91093 A18 1.93000 -0.00005 -0.00006 0.00005 -0.00001 1.92999 A19 1.87695 -0.00007 -0.00008 -0.00002 -0.00010 1.87685 A20 1.92147 0.00006 -0.00014 -0.00031 -0.00045 1.92102 A21 1.84410 0.00000 -0.00001 0.00001 0.00000 1.84410 A22 2.11778 -0.00009 -0.00015 0.00000 -0.00014 2.11764 A23 2.11571 0.00001 0.00000 0.00006 0.00006 2.11577 A24 1.99901 0.00006 0.00013 -0.00002 0.00011 1.99913 A25 1.90684 0.00335 0.00056 -0.00024 0.00031 1.90715 A26 2.02294 0.00002 0.00036 0.00010 0.00046 2.02340 A27 1.89701 -0.00008 -0.00008 0.00004 -0.00004 1.89697 A28 1.89727 0.00011 0.00003 -0.00011 -0.00009 1.89718 A29 1.89051 0.00004 -0.00013 -0.00005 -0.00018 1.89034 A30 1.89017 -0.00014 -0.00015 0.00016 0.00000 1.89017 A31 1.85933 0.00006 -0.00006 -0.00017 -0.00022 1.85910 A32 2.34257 0.00007 0.00034 0.00002 0.00036 2.34293 A33 1.91414 -0.00006 0.00001 -0.00003 -0.00002 1.91411 A34 1.94446 0.00000 -0.00016 -0.00006 -0.00021 1.94424 A35 2.34299 -0.00003 0.00004 -0.00024 -0.00020 2.34280 A36 1.91381 0.00020 0.00004 0.00005 0.00009 1.91389 A37 1.94414 -0.00011 0.00000 -0.00004 -0.00004 1.94410 A38 1.54591 -0.00033 -0.00072 0.00052 -0.00020 1.54571 A39 1.58827 0.00087 0.00006 0.00006 0.00013 1.58840 A40 1.86866 -0.00016 0.00002 0.00007 0.00009 1.86875 A41 1.86864 -0.00004 -0.00001 0.00008 0.00006 1.86870 D1 0.00001 -0.00009 -0.00044 0.00024 -0.00021 -0.00020 D2 -2.95531 -0.00005 -0.00037 -0.00014 -0.00051 -2.95582 D3 2.95572 -0.00003 -0.00046 0.00030 -0.00016 2.95556 D4 0.00040 0.00001 -0.00038 -0.00008 -0.00046 -0.00006 D5 -0.55440 0.00003 0.00009 0.00034 0.00043 -0.55397 D6 2.94223 0.00009 0.00011 0.00018 0.00030 2.94253 D7 2.77876 -0.00003 0.00008 0.00026 0.00034 2.77910 D8 -0.00780 0.00002 0.00010 0.00011 0.00021 -0.00758 D9 0.55524 -0.00003 -0.00017 -0.00043 -0.00059 0.55465 D10 -2.94267 0.00006 0.00005 -0.00052 -0.00046 -2.94313 D11 -2.77835 -0.00006 -0.00022 -0.00001 -0.00022 -2.77857 D12 0.00693 0.00002 0.00000 -0.00010 -0.00010 0.00683 D13 -0.53044 0.00016 0.00114 0.00000 0.00113 -0.52931 D14 1.58186 0.00020 0.00175 0.00016 0.00190 1.58376 D15 -2.69947 0.00006 0.00104 -0.00034 0.00071 -2.69876 D16 2.94533 0.00006 0.00091 0.00004 0.00095 2.94628 D17 -1.22556 0.00010 0.00152 0.00021 0.00173 -1.22383 D18 0.77630 -0.00004 0.00082 -0.00029 0.00053 0.77683 D19 0.00149 -0.00023 -0.00136 0.00054 -0.00083 0.00066 D20 2.09482 -0.00028 -0.00127 0.00068 -0.00058 2.09424 D21 -2.16359 -0.00025 -0.00118 0.00079 -0.00039 -2.16398 D22 -2.09179 0.00010 -0.00188 0.00056 -0.00132 -2.09311 D23 0.00154 0.00005 -0.00179 0.00071 -0.00108 0.00047 D24 2.02632 0.00008 -0.00170 0.00082 -0.00089 2.02543 D25 2.16577 0.00038 -0.00114 0.00064 -0.00050 2.16527 D26 -2.02408 0.00033 -0.00104 0.00079 -0.00026 -2.02434 D27 0.00069 0.00036 -0.00096 0.00089 -0.00007 0.00062 D28 0.75314 0.00108 -0.00078 0.00097 0.00020 0.75334 D29 -1.44203 0.00072 -0.00092 0.00075 -0.00017 -1.44220 D30 2.77521 0.00075 -0.00088 0.00056 -0.00032 2.77489 D31 0.52796 0.00012 0.00088 -0.00072 0.00016 0.52812 D32 -2.94654 0.00006 0.00084 -0.00056 0.00028 -2.94626 D33 -1.58451 0.00007 0.00062 -0.00094 -0.00032 -1.58482 D34 1.22418 0.00001 0.00058 -0.00078 -0.00020 1.22398 D35 2.69769 0.00008 0.00074 -0.00078 -0.00003 2.69766 D36 -0.77680 0.00002 0.00070 -0.00062 0.00008 -0.77672 D37 1.83158 0.00042 0.00103 -0.00103 0.00001 1.83159 D38 -0.03677 0.00061 0.00102 -0.00110 -0.00008 -0.03685 D39 0.44169 -0.00050 0.00004 -0.00077 -0.00072 0.44097 D40 2.02313 0.00031 -0.00011 -0.00055 -0.00066 2.02248 D41 2.65329 -0.00050 0.00036 -0.00064 -0.00029 2.65300 D42 -2.04846 0.00031 0.00020 -0.00042 -0.00022 -2.04868 D43 -1.59987 -0.00061 0.00008 -0.00057 -0.00048 -1.60035 D44 -0.01843 0.00020 -0.00007 -0.00034 -0.00041 -0.01884 D45 -2.02305 -0.00014 0.00009 0.00063 0.00072 -2.02233 D46 2.04860 -0.00014 -0.00028 0.00047 0.00020 2.04879 D47 0.01834 -0.00015 -0.00002 0.00053 0.00051 0.01885 D48 0.00061 -0.00006 0.00007 0.00075 0.00081 0.00143 D49 2.66534 0.00011 0.00031 0.00012 0.00042 2.66577 D50 -2.66488 -0.00008 -0.00039 0.00095 0.00056 -2.66432 D51 -0.00015 0.00008 -0.00016 0.00032 0.00017 0.00002 D52 -0.01156 0.00004 0.00011 -0.00054 -0.00043 -0.01198 D53 -2.79258 0.00000 -0.00038 -0.00040 -0.00078 -2.79336 D54 1.56192 -0.00026 -0.00059 0.00059 -0.00001 1.56191 D55 0.01179 -0.00018 0.00014 0.00002 0.00016 0.01196 D56 -1.94060 -0.00013 -0.00040 0.00004 -0.00036 -1.94096 D57 2.79246 -0.00005 0.00033 -0.00052 -0.00019 2.79227 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002340 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-3.599658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603979 0.488285 -0.659458 2 6 0 2.029580 0.536877 -0.747777 3 6 0 2.623363 1.747816 -0.992247 4 6 0 2.015897 3.032692 -0.493417 5 6 0 0.479322 2.980384 -0.398565 6 6 0 -0.096357 1.654956 -0.823480 7 1 0 0.110791 -0.478463 -0.641762 8 1 0 2.585666 -0.394017 -0.795025 9 1 0 3.680615 1.817007 -1.250467 10 1 0 2.442530 3.236713 0.511683 11 1 0 0.166568 3.159726 0.652142 12 1 0 -1.179504 1.651124 -0.949610 13 1 0 0.024207 3.800045 -0.990310 14 1 0 2.338278 3.879319 -1.132723 15 6 0 1.023774 4.035865 -3.530929 16 6 0 0.441013 1.883641 -2.946485 17 6 0 1.816789 1.929937 -3.030941 18 1 0 1.043912 4.826816 -2.770573 19 1 0 -0.289867 1.109092 -3.066976 20 1 0 2.577519 1.205720 -3.244093 21 1 0 0.948280 4.373470 -4.573214 22 8 0 2.226834 3.230929 -3.397666 23 8 0 -0.097222 3.152513 -3.254965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429161 0.000000 3 C 2.403139 1.370663 0.000000 4 C 2.914634 2.508780 1.506238 0.000000 5 C 2.508818 2.914786 2.543343 1.540388 0.000000 6 C 1.370582 2.403214 2.726532 2.543366 1.506227 7 H 1.085426 2.173455 3.375229 3.997455 3.486917 8 H 2.173458 1.085370 2.151224 3.486823 3.997555 9 H 3.403012 2.148802 1.090527 2.195974 3.511048 10 H 3.507948 3.007638 2.123988 1.110795 2.179091 11 H 3.008026 3.508550 3.276179 2.179096 1.110839 12 H 2.148766 3.403014 3.804335 3.511044 2.195971 13 H 3.378366 3.837787 3.311685 2.191475 1.108664 14 H 3.838084 3.378668 2.155067 1.108792 2.191526 15 C 4.583329 4.582630 3.773428 3.349201 3.349951 16 C 2.684040 3.028470 2.932600 3.133388 2.774205 17 C 3.028729 2.683045 2.200000 2.773939 3.133953 18 H 4.844916 4.844257 3.890675 3.057626 3.058512 19 H 2.642065 3.329557 3.633094 3.954743 3.348703 20 H 3.330152 2.641814 2.316630 3.349546 3.955868 21 H 5.525459 5.524728 4.745870 4.425182 4.425868 22 O 4.201612 3.784011 2.853577 2.918639 3.480112 23 O 3.785030 4.201289 3.807184 3.479336 2.919085 6 7 8 9 10 6 C 0.000000 7 H 2.151142 0.000000 8 H 3.375255 2.481054 0.000000 9 H 3.804484 4.287581 2.508978 0.000000 10 H 3.275754 4.535414 3.861369 2.579456 0.000000 11 H 2.123893 3.861829 4.536013 4.215607 2.281591 12 H 1.090473 2.508939 4.287541 4.872247 4.215282 13 H 2.154942 4.293555 4.918269 4.167666 2.902001 14 H 3.312230 4.918639 4.293791 2.463507 1.768583 15 C 3.775407 5.436909 5.435856 4.145195 4.358237 16 C 2.201865 3.316674 3.796846 3.657313 4.218507 17 C 2.934045 3.797235 3.315306 2.580056 3.827453 18 H 3.892567 5.792110 5.791105 4.280406 3.906119 19 H 2.317043 2.926179 3.961034 4.423300 4.979917 20 H 3.634665 3.961483 2.925262 2.359033 4.271886 21 H 4.747851 6.300711 6.299577 5.004179 5.420441 22 O 3.808850 5.082542 4.476911 2.953492 3.915300 23 O 2.855661 4.478402 5.082034 4.480362 4.543685 11 12 13 14 15 11 H 0.000000 12 H 2.579418 0.000000 13 H 1.768593 2.463420 0.000000 14 H 2.901703 4.168114 2.319804 0.000000 15 C 4.358957 4.147847 2.740345 2.739310 0.000000 16 C 3.828031 2.582179 2.770010 3.297283 2.305050 17 C 4.219088 3.658886 3.297700 2.770428 2.305167 18 H 3.906904 4.283049 2.294209 2.292528 1.097338 19 H 4.271448 2.359766 3.413563 4.280495 3.241435 20 H 4.981111 4.424733 4.281292 3.415150 3.241314 21 H 5.421124 5.006910 3.744320 3.743428 1.098196 22 O 4.544305 4.482399 3.312223 2.358558 1.453628 23 O 3.916008 2.956377 2.358539 3.311165 1.453650 16 17 18 19 20 16 C 0.000000 17 C 1.379143 0.000000 18 H 3.009438 3.009492 0.000000 19 H 1.071741 2.261213 3.960845 0.000000 20 H 2.261151 1.071743 3.960872 2.874476 0.000000 21 H 3.017088 3.017245 1.861231 3.802358 3.802055 22 O 2.282084 1.412517 2.083124 3.308373 2.061076 23 O 1.412407 2.282174 2.083294 2.061073 3.308226 21 22 23 21 H 0.000000 22 O 2.078945 0.000000 23 O 2.078844 2.329753 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 -2.024654 0.712865 -0.700597 2 6 0 -2.023431 -0.716295 -0.699119 3 6 0 -1.130182 -1.363273 0.114663 4 6 0 -0.694389 -0.768448 1.428064 5 6 0 -0.695396 0.771938 1.426313 6 6 0 -1.132827 1.363256 0.111887 7 1 0 -2.596686 1.237514 -1.459327 8 1 0 -2.594557 -1.243538 -1.456652 9 1 0 -0.957194 -2.436150 0.023782 10 1 0 -1.390371 -1.138628 2.210650 11 1 0 -1.391534 1.142962 2.208422 12 1 0 -0.961312 2.436093 0.018418 13 1 0 0.303905 1.162627 1.705412 14 1 0 0.305387 -1.157174 1.708709 15 6 0 2.380414 0.000895 0.346007 16 6 0 0.642221 0.688617 -1.002689 17 6 0 0.642423 -0.690525 -1.001257 18 1 0 2.264582 0.001933 1.437214 19 1 0 0.313075 1.435566 -1.697209 20 1 0 0.314442 -1.438908 -1.694788 21 1 0 3.413210 0.000808 -0.027312 22 8 0 1.699745 -1.164706 -0.193528 23 8 0 1.699250 1.165045 -0.196091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005565 1.0914795 1.0146775 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 383.1203282248 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 -0.000059 -0.000021 Ang= -0.02 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) = -0.791510689612E-02 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 -0.000000922 0.000009055 -0.000014473 2 6 -0.000026032 0.000047234 -0.000003286 3 6 0.007087404 -0.001655796 0.017850821 4 6 -0.000089641 0.000059203 -0.000007419 5 6 0.000084892 0.000002772 0.000040880 6 6 -0.004667645 -0.002021575 0.018505768 7 1 0.000001692 0.000004106 -0.000005345 8 1 0.000007879 -0.000009012 -0.000005698 9 1 -0.000008150 0.000005335 0.000004583 10 1 0.000009682 -0.000006571 -0.000001874 11 1 -0.000003390 0.000004543 -0.000014926 12 1 0.000000590 0.000001662 0.000004409 13 1 -0.000002507 0.000011676 -0.000029314 14 1 -0.000016882 -0.000038445 0.000005373 15 6 0.000008123 -0.000020606 0.000036421 16 6 0.004652719 0.001959394 -0.018540548 17 6 -0.007050512 0.001633824 -0.017831945 18 1 -0.000010340 -0.000006333 -0.000006312 19 1 -0.000007652 0.000009160 0.000019396 20 1 0.000014408 -0.000007207 0.000005008 21 1 0.000005544 -0.000000443 0.000004572 22 8 0.000012047 0.000008967 -0.000027210 23 8 -0.000001307 0.000009055 0.000011121 ------------------------------------------------------------------- Cartesian Forces: Max 0.018540548 RMS 0.004630694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019236076 RMS 0.002407515 Search for a local minimum. Step number 24 out of a maximum of 134 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 15 16 17 18 19 20 21 22 23 24 DE= -4.54D-07 DEPred=-3.60D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.34D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 1 0 Eigenvalues --- 0.00254 0.00520 0.00754 0.01479 0.02107 Eigenvalues --- 0.02183 0.02234 0.02319 0.02385 0.02585 Eigenvalues --- 0.02716 0.03255 0.03568 0.04706 0.04922 Eigenvalues --- 0.05460 0.06646 0.07265 0.07434 0.08056 Eigenvalues --- 0.08619 0.09490 0.10179 0.10748 0.12074 Eigenvalues --- 0.12639 0.13677 0.14067 0.15081 0.15204 Eigenvalues --- 0.15648 0.15779 0.19561 0.20492 0.22018 Eigenvalues --- 0.23942 0.24982 0.28662 0.29090 0.31099 Eigenvalues --- 0.31803 0.32118 0.33604 0.33746 0.33766 Eigenvalues --- 0.33969 0.34505 0.34631 0.34806 0.35923 Eigenvalues --- 0.37128 0.37470 0.39574 0.40619 0.42863 Eigenvalues --- 0.43627 0.45943 0.46270 0.50159 0.60533 Eigenvalues --- 0.695511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.27679181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13427 -0.06970 -0.10568 0.02618 0.01493 Iteration 1 RMS(Cart)= 0.00025007 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70072 0.00000 -0.00003 0.00000 -0.00003 2.70069 R2 2.59002 0.00005 -0.00003 -0.00002 -0.00005 2.58997 R3 2.05116 0.00000 0.00003 -0.00002 0.00001 2.05117 R4 2.59018 -0.00009 -0.00003 -0.00002 -0.00006 2.59012 R5 2.05105 0.00001 0.00004 0.00002 0.00006 2.05111 R6 2.84638 -0.00009 0.00009 0.00007 0.00015 2.84653 R7 2.06080 -0.00001 -0.00007 0.00000 -0.00007 2.06073 R8 4.15740 0.01816 0.00000 0.00000 0.00000 4.15740 R9 2.91091 -0.00011 -0.00009 -0.00013 -0.00022 2.91069 R10 2.09910 0.00000 -0.00004 0.00003 -0.00001 2.09909 R11 2.09531 0.00046 0.00004 -0.00006 -0.00002 2.09529 R12 2.84636 0.00003 0.00002 0.00006 0.00007 2.84643 R13 2.09918 -0.00001 -0.00005 -0.00002 -0.00006 2.09912 R14 2.09507 0.00003 0.00005 0.00008 0.00013 2.09520 R15 2.06070 0.00000 -0.00002 0.00001 -0.00001 2.06069 R16 4.16092 0.01924 0.00000 0.00000 0.00000 4.16092 R17 4.45703 0.00091 -0.00060 0.00029 -0.00031 4.45672 R18 2.07367 -0.00001 -0.00007 0.00000 -0.00007 2.07360 R19 2.07529 0.00000 0.00000 -0.00002 -0.00001 2.07528 R20 2.74696 0.00005 0.00005 -0.00008 -0.00004 2.74692 R21 2.74700 -0.00003 0.00005 -0.00005 -0.00001 2.74699 R22 2.60620 0.00002 -0.00006 0.00006 0.00000 2.60621 R23 2.02530 0.00000 0.00001 -0.00002 -0.00001 2.02528 R24 2.66906 -0.00009 0.00006 -0.00007 -0.00001 2.66905 R25 2.02530 0.00001 0.00005 0.00001 0.00006 2.02536 R26 2.66927 -0.00014 0.00000 -0.00004 -0.00004 2.66923 A1 2.06390 0.00007 0.00001 -0.00003 -0.00003 2.06388 A2 2.07662 -0.00003 0.00004 0.00000 0.00004 2.07666 A3 2.12696 -0.00003 -0.00005 0.00003 -0.00002 2.12694 A4 2.06370 -0.00006 0.00006 0.00000 0.00006 2.06377 A5 2.07670 0.00003 0.00004 -0.00002 0.00001 2.07672 A6 2.12705 0.00002 -0.00009 0.00000 -0.00009 2.12696 A7 2.11747 0.00001 0.00001 -0.00001 0.00001 2.11748 A8 2.11563 0.00003 0.00006 0.00004 0.00010 2.11573 A9 1.99906 -0.00002 -0.00005 -0.00003 -0.00008 1.99897 A10 1.97548 0.00013 0.00002 0.00000 0.00002 1.97550 A11 1.87700 -0.00044 0.00002 -0.00008 -0.00007 1.87694 A12 1.92105 0.00056 -0.00009 0.00004 -0.00005 1.92100 A13 1.91097 0.00019 0.00018 0.00004 0.00021 1.91118 A14 1.92993 -0.00033 -0.00005 0.00003 -0.00002 1.92991 A15 1.84398 -0.00014 -0.00008 -0.00003 -0.00011 1.84387 A16 1.97552 -0.00008 0.00003 -0.00001 0.00003 1.97554 A17 1.91093 0.00009 0.00014 0.00007 0.00021 1.91114 A18 1.92999 -0.00005 -0.00004 -0.00004 -0.00008 1.92991 A19 1.87685 -0.00005 0.00005 0.00004 0.00009 1.87694 A20 1.92102 0.00010 -0.00016 -0.00005 -0.00020 1.92082 A21 1.84410 -0.00001 -0.00002 -0.00001 -0.00003 1.84407 A22 2.11764 -0.00006 0.00002 0.00008 0.00009 2.11773 A23 2.11577 0.00000 -0.00003 0.00002 -0.00001 2.11575 A24 1.99913 0.00004 0.00002 -0.00008 -0.00006 1.99907 A25 1.90715 0.00335 0.00031 -0.00013 0.00018 1.90733 A26 2.02340 0.00001 0.00008 -0.00002 0.00006 2.02347 A27 1.89697 -0.00009 0.00004 0.00004 0.00008 1.89705 A28 1.89718 0.00009 -0.00003 -0.00004 -0.00007 1.89711 A29 1.89034 0.00004 -0.00004 -0.00004 -0.00008 1.89025 A30 1.89017 -0.00016 -0.00002 -0.00001 -0.00003 1.89015 A31 1.85910 0.00013 -0.00004 0.00008 0.00004 1.85915 A32 2.34293 0.00005 0.00017 0.00016 0.00033 2.34326 A33 1.91411 -0.00005 0.00000 -0.00001 -0.00001 1.91411 A34 1.94424 0.00001 -0.00006 0.00001 -0.00006 1.94418 A35 2.34280 0.00000 -0.00002 0.00007 0.00006 2.34285 A36 1.91389 0.00016 0.00002 0.00001 0.00003 1.91392 A37 1.94410 -0.00010 -0.00004 -0.00005 -0.00009 1.94401 A38 1.54571 -0.00030 -0.00008 0.00020 0.00012 1.54583 A39 1.58840 0.00085 -0.00009 -0.00007 -0.00015 1.58824 A40 1.86875 -0.00018 0.00002 -0.00005 -0.00004 1.86872 A41 1.86870 -0.00006 0.00000 -0.00004 -0.00003 1.86867 D1 -0.00020 -0.00008 -0.00008 0.00000 -0.00008 -0.00028 D2 -2.95582 -0.00004 -0.00013 0.00015 0.00002 -2.95580 D3 2.95556 -0.00003 -0.00009 -0.00002 -0.00011 2.95545 D4 -0.00006 0.00001 -0.00014 0.00013 -0.00001 -0.00007 D5 -0.55397 0.00002 0.00015 0.00009 0.00024 -0.55373 D6 2.94253 0.00008 0.00012 0.00005 0.00018 2.94270 D7 2.77910 -0.00004 0.00015 0.00012 0.00027 2.77937 D8 -0.00758 0.00003 0.00013 0.00008 0.00020 -0.00738 D9 0.55465 -0.00002 -0.00018 0.00004 -0.00014 0.55451 D10 -2.94313 0.00006 -0.00013 0.00005 -0.00008 -2.94321 D11 -2.77857 -0.00006 -0.00011 -0.00012 -0.00023 -2.77880 D12 0.00683 0.00002 -0.00006 -0.00010 -0.00016 0.00667 D13 -0.52931 0.00014 0.00034 -0.00019 0.00016 -0.52915 D14 1.58376 0.00016 0.00059 -0.00020 0.00039 1.58415 D15 -2.69876 0.00004 0.00046 -0.00026 0.00020 -2.69856 D16 2.94628 0.00006 0.00027 -0.00021 0.00006 2.94634 D17 -1.22383 0.00008 0.00052 -0.00022 0.00030 -1.22354 D18 0.77683 -0.00004 0.00039 -0.00028 0.00010 0.77693 D19 0.00066 -0.00022 -0.00024 0.00027 0.00003 0.00070 D20 2.09424 -0.00027 -0.00005 0.00036 0.00031 2.09454 D21 -2.16398 -0.00025 -0.00002 0.00036 0.00034 -2.16364 D22 -2.09311 0.00012 -0.00039 0.00034 -0.00005 -2.09316 D23 0.00047 0.00007 -0.00021 0.00044 0.00022 0.00069 D24 2.02543 0.00009 -0.00018 0.00044 0.00026 2.02569 D25 2.16527 0.00037 -0.00037 0.00034 -0.00003 2.16524 D26 -2.02434 0.00032 -0.00019 0.00044 0.00025 -2.02409 D27 0.00062 0.00033 -0.00016 0.00044 0.00028 0.00090 D28 0.75334 0.00107 -0.00019 0.00039 0.00020 0.75354 D29 -1.44220 0.00073 -0.00012 0.00034 0.00022 -1.44198 D30 2.77489 0.00076 -0.00026 0.00030 0.00004 2.77493 D31 0.52812 0.00012 0.00002 -0.00023 -0.00020 0.52791 D32 -2.94626 0.00006 0.00004 -0.00018 -0.00014 -2.94640 D33 -1.58482 0.00009 -0.00021 -0.00034 -0.00054 -1.58537 D34 1.22398 0.00003 -0.00019 -0.00028 -0.00048 1.22351 D35 2.69766 0.00008 -0.00013 -0.00032 -0.00045 2.69721 D36 -0.77672 0.00001 -0.00011 -0.00027 -0.00038 -0.77710 D37 1.83159 0.00046 0.00025 -0.00056 -0.00031 1.83128 D38 -0.03685 0.00066 0.00023 -0.00051 -0.00028 -0.03713 D39 0.44097 -0.00048 0.00025 -0.00032 -0.00007 0.44090 D40 2.02248 0.00033 0.00013 -0.00032 -0.00019 2.02228 D41 2.65300 -0.00050 0.00035 -0.00034 0.00001 2.65301 D42 -2.04868 0.00030 0.00023 -0.00035 -0.00012 -2.04879 D43 -1.60035 -0.00061 0.00029 -0.00033 -0.00005 -1.60040 D44 -0.01884 0.00019 0.00017 -0.00034 -0.00017 -0.01901 D45 -2.02233 -0.00016 -0.00028 0.00026 -0.00002 -2.02235 D46 2.04879 -0.00012 -0.00035 0.00032 -0.00003 2.04876 D47 0.01885 -0.00015 -0.00028 0.00033 0.00006 0.01891 D48 0.00143 -0.00006 0.00020 0.00032 0.00051 0.00194 D49 2.66577 0.00010 0.00008 0.00040 0.00048 2.66625 D50 -2.66432 -0.00008 -0.00007 -0.00009 -0.00016 -2.66448 D51 0.00002 0.00008 -0.00018 -0.00001 -0.00019 -0.00018 D52 -0.01198 0.00005 0.00029 -0.00020 0.00008 -0.01190 D53 -2.79336 0.00002 0.00002 -0.00056 -0.00054 -2.79390 D54 1.56191 -0.00023 -0.00011 0.00041 0.00030 1.56222 D55 0.01196 -0.00017 0.00000 0.00022 0.00022 0.01218 D56 -1.94096 -0.00010 -0.00019 0.00051 0.00031 -1.94064 D57 2.79227 -0.00004 -0.00008 0.00032 0.00024 2.79251 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-6.769366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4292 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3706 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3707 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5062 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0905 -DE/DX = 0.0 ! ! R8 R(3,17) 2.2 -DE/DX = 0.0182 ! ! R9 R(4,5) 1.5404 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.1108 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1088 -DE/DX = 0.0005 ! ! R12 R(5,6) 1.5062 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1108 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1087 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R16 R(6,16) 2.2019 -DE/DX = 0.0192 ! ! R17 R(14,22) 2.3586 -DE/DX = 0.0009 ! ! R18 R(15,18) 1.0973 -DE/DX = 0.0 ! ! R19 R(15,21) 1.0982 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4536 -DE/DX = 0.0001 ! ! R21 R(15,23) 1.4536 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3791 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0717 -DE/DX = 0.0 ! ! R24 R(16,23) 1.4124 -DE/DX = -0.0001 ! ! R25 R(17,20) 1.0717 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4125 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.253 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 118.9818 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.8657 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2416 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 118.9863 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.8712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3222 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.2168 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.5375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.1866 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 107.5443 -DE/DX = -0.0004 ! ! A12 A(3,4,14) 110.068 -DE/DX = 0.0006 ! ! A13 A(5,4,10) 109.4903 -DE/DX = 0.0002 ! ! A14 A(5,4,14) 110.5768 -DE/DX = -0.0003 ! ! A15 A(10,4,14) 105.6525 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 113.1889 -DE/DX = -0.0001 ! ! A17 A(4,5,11) 109.4882 -DE/DX = 0.0001 ! ! A18 A(4,5,13) 110.5803 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.5354 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.0665 -DE/DX = 0.0001 ! ! A21 A(11,5,13) 105.6592 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3317 -DE/DX = -0.0001 ! ! A23 A(1,6,12) 121.2246 -DE/DX = 0.0 ! ! A24 A(5,6,12) 114.5416 -DE/DX = 0.0 ! ! A25 A(4,14,22) 109.2716 -DE/DX = 0.0034 ! ! A26 A(18,15,21) 115.9324 -DE/DX = 0.0 ! ! A27 A(18,15,22) 108.6884 -DE/DX = -0.0001 ! ! A28 A(18,15,23) 108.7003 -DE/DX = 0.0001 ! ! A29 A(21,15,22) 108.3085 -DE/DX = 0.0 ! ! A30 A(21,15,23) 108.299 -DE/DX = -0.0002 ! ! A31 A(22,15,23) 106.5188 -DE/DX = 0.0001 ! ! A32 A(17,16,19) 134.24 -DE/DX = 0.0 ! ! A33 A(17,16,23) 109.6707 -DE/DX = 0.0 ! ! A34 A(19,16,23) 111.3968 -DE/DX = 0.0 ! ! A35 A(16,17,20) 134.2323 -DE/DX = 0.0 ! ! A36 A(16,17,22) 109.6578 -DE/DX = 0.0002 ! ! A37 A(20,17,22) 111.3889 -DE/DX = -0.0001 ! ! A38 A(14,22,15) 88.5625 -DE/DX = -0.0003 ! ! A39 A(14,22,17) 91.0085 -DE/DX = 0.0009 ! ! A40 A(15,22,17) 107.0717 -DE/DX = -0.0002 ! ! A41 A(15,23,16) 107.0686 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.0115 -DE/DX = -0.0001 ! ! D2 D(6,1,2,8) -169.356 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.3408 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -31.7404 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 168.5944 -DE/DX = 0.0001 ! ! D7 D(7,1,6,5) 159.2307 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.4345 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 31.779 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -168.6291 -DE/DX = 0.0001 ! ! D11 D(8,2,3,4) -159.2003 -DE/DX = -0.0001 ! ! D12 D(8,2,3,9) 0.3916 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.3272 -DE/DX = 0.0001 ! ! D14 D(2,3,4,10) 90.7429 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -154.6276 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 168.8094 -DE/DX = 0.0001 ! ! D17 D(9,3,4,10) -70.1204 -DE/DX = 0.0001 ! ! D18 D(9,3,4,14) 44.509 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0381 -DE/DX = -0.0002 ! ! D20 D(3,4,5,11) 119.9911 -DE/DX = -0.0003 ! ! D21 D(3,4,5,13) -123.9871 -DE/DX = -0.0003 ! ! D22 D(10,4,5,6) -119.9263 -DE/DX = 0.0001 ! ! D23 D(10,4,5,11) 0.0267 -DE/DX = 0.0001 ! ! D24 D(10,4,5,13) 116.0485 -DE/DX = 0.0001 ! ! D25 D(14,4,5,6) 124.0608 -DE/DX = 0.0004 ! ! D26 D(14,4,5,11) -115.9862 -DE/DX = 0.0003 ! ! D27 D(14,4,5,13) 0.0356 -DE/DX = 0.0003 ! ! D28 D(3,4,14,22) 43.1631 -DE/DX = 0.0011 ! ! D29 D(5,4,14,22) -82.6318 -DE/DX = 0.0007 ! ! D30 D(10,4,14,22) 158.9895 -DE/DX = 0.0008 ! ! D31 D(4,5,6,1) 30.2589 -DE/DX = 0.0001 ! ! D32 D(4,5,6,12) -168.8084 -DE/DX = 0.0001 ! ! D33 D(11,5,6,1) -90.8038 -DE/DX = 0.0001 ! ! D34 D(11,5,6,12) 70.1289 -DE/DX = 0.0 ! ! D35 D(13,5,6,1) 154.5645 -DE/DX = 0.0001 ! ! D36 D(13,5,6,12) -44.5028 -DE/DX = 0.0 ! ! D37 D(4,14,22,15) 104.9423 -DE/DX = 0.0005 ! ! D38 D(4,14,22,17) -2.1112 -DE/DX = 0.0007 ! ! D39 D(18,15,22,14) 25.2656 -DE/DX = -0.0005 ! ! D40 D(18,15,22,17) 115.8793 -DE/DX = 0.0003 ! ! D41 D(21,15,22,14) 152.0058 -DE/DX = -0.0005 ! ! D42 D(21,15,22,17) -117.3804 -DE/DX = 0.0003 ! ! D43 D(23,15,22,14) -91.6933 -DE/DX = -0.0006 ! ! D44 D(23,15,22,17) -1.0795 -DE/DX = 0.0002 ! ! D45 D(18,15,23,16) -115.8709 -DE/DX = -0.0002 ! ! D46 D(21,15,23,16) 117.3873 -DE/DX = -0.0001 ! ! D47 D(22,15,23,16) 1.0801 -DE/DX = -0.0001 ! ! D48 D(19,16,17,20) 0.0817 -DE/DX = -0.0001 ! ! D49 D(19,16,17,22) 152.7371 -DE/DX = 0.0001 ! ! D50 D(23,16,17,20) -152.6544 -DE/DX = -0.0001 ! ! D51 D(23,16,17,22) 0.001 -DE/DX = 0.0001 ! ! D52 D(17,16,23,15) -0.6867 -DE/DX = 0.0 ! ! D53 D(19,16,23,15) -160.0476 -DE/DX = 0.0 ! ! D54 D(16,17,22,14) 89.491 -DE/DX = -0.0002 ! ! D55 D(16,17,22,15) 0.6852 -DE/DX = -0.0002 ! ! D56 D(20,17,22,14) -111.2087 -DE/DX = -0.0001 ! ! D57 D(20,17,22,15) 159.9854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603979 0.488285 -0.659458 2 6 0 2.029580 0.536877 -0.747777 3 6 0 2.623363 1.747816 -0.992247 4 6 0 2.015897 3.032692 -0.493417 5 6 0 0.479322 2.980384 -0.398565 6 6 0 -0.096357 1.654956 -0.823480 7 1 0 0.110791 -0.478463 -0.641762 8 1 0 2.585666 -0.394017 -0.795025 9 1 0 3.680615 1.817007 -1.250467 10 1 0 2.442530 3.236713 0.511683 11 1 0 0.166568 3.159726 0.652142 12 1 0 -1.179504 1.651124 -0.949610 13 1 0 0.024207 3.800045 -0.990310 14 1 0 2.338278 3.879319 -1.132723 15 6 0 1.023774 4.035865 -3.530929 16 6 0 0.441013 1.883641 -2.946485 17 6 0 1.816789 1.929937 -3.030941 18 1 0 1.043912 4.826816 -2.770573 19 1 0 -0.289867 1.109092 -3.066976 20 1 0 2.577519 1.205720 -3.244093 21 1 0 0.948280 4.373470 -4.573214 22 8 0 2.226834 3.230929 -3.397666 23 8 0 -0.097222 3.152513 -3.254965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429161 0.000000 3 C 2.403139 1.370663 0.000000 4 C 2.914634 2.508780 1.506238 0.000000 5 C 2.508818 2.914786 2.543343 1.540388 0.000000 6 C 1.370582 2.403214 2.726532 2.543366 1.506227 7 H 1.085426 2.173455 3.375229 3.997455 3.486917 8 H 2.173458 1.085370 2.151224 3.486823 3.997555 9 H 3.403012 2.148802 1.090527 2.195974 3.511048 10 H 3.507948 3.007638 2.123988 1.110795 2.179091 11 H 3.008026 3.508550 3.276179 2.179096 1.110839 12 H 2.148766 3.403014 3.804335 3.511044 2.195971 13 H 3.378366 3.837787 3.311685 2.191475 1.108664 14 H 3.838084 3.378668 2.155067 1.108792 2.191526 15 C 4.583329 4.582630 3.773428 3.349201 3.349951 16 C 2.684040 3.028470 2.932600 3.133388 2.774205 17 C 3.028729 2.683045 2.200000 2.773939 3.133953 18 H 4.844916 4.844257 3.890675 3.057626 3.058512 19 H 2.642065 3.329557 3.633094 3.954743 3.348703 20 H 3.330152 2.641814 2.316630 3.349546 3.955868 21 H 5.525459 5.524728 4.745870 4.425182 4.425868 22 O 4.201612 3.784011 2.853577 2.918639 3.480112 23 O 3.785030 4.201289 3.807184 3.479336 2.919085 6 7 8 9 10 6 C 0.000000 7 H 2.151142 0.000000 8 H 3.375255 2.481054 0.000000 9 H 3.804484 4.287581 2.508978 0.000000 10 H 3.275754 4.535414 3.861369 2.579456 0.000000 11 H 2.123893 3.861829 4.536013 4.215607 2.281591 12 H 1.090473 2.508939 4.287541 4.872247 4.215282 13 H 2.154942 4.293555 4.918269 4.167666 2.902001 14 H 3.312230 4.918639 4.293791 2.463507 1.768583 15 C 3.775407 5.436909 5.435856 4.145195 4.358237 16 C 2.201865 3.316674 3.796846 3.657313 4.218507 17 C 2.934045 3.797235 3.315306 2.580056 3.827453 18 H 3.892567 5.792110 5.791105 4.280406 3.906119 19 H 2.317043 2.926179 3.961034 4.423300 4.979917 20 H 3.634665 3.961483 2.925262 2.359033 4.271886 21 H 4.747851 6.300711 6.299577 5.004179 5.420441 22 O 3.808850 5.082542 4.476911 2.953492 3.915300 23 O 2.855661 4.478402 5.082034 4.480362 4.543685 11 12 13 14 15 11 H 0.000000 12 H 2.579418 0.000000 13 H 1.768593 2.463420 0.000000 14 H 2.901703 4.168114 2.319804 0.000000 15 C 4.358957 4.147847 2.740345 2.739310 0.000000 16 C 3.828031 2.582179 2.770010 3.297283 2.305050 17 C 4.219088 3.658886 3.297700 2.770428 2.305167 18 H 3.906904 4.283049 2.294209 2.292528 1.097338 19 H 4.271448 2.359766 3.413563 4.280495 3.241435 20 H 4.981111 4.424733 4.281292 3.415150 3.241314 21 H 5.421124 5.006910 3.744320 3.743428 1.098196 22 O 4.544305 4.482399 3.312223 2.358558 1.453628 23 O 3.916008 2.956377 2.358539 3.311165 1.453650 16 17 18 19 20 16 C 0.000000 17 C 1.379143 0.000000 18 H 3.009438 3.009492 0.000000 19 H 1.071741 2.261213 3.960845 0.000000 20 H 2.261151 1.071743 3.960872 2.874476 0.000000 21 H 3.017088 3.017245 1.861231 3.802358 3.802055 22 O 2.282084 1.412517 2.083124 3.308373 2.061076 23 O 1.412407 2.282174 2.083294 2.061073 3.308226 21 22 23 21 H 0.000000 22 O 2.078945 0.000000 23 O 2.078844 2.329753 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 -2.024654 0.712865 -0.700597 2 6 0 -2.023431 -0.716295 -0.699119 3 6 0 -1.130182 -1.363273 0.114663 4 6 0 -0.694389 -0.768448 1.428064 5 6 0 -0.695396 0.771938 1.426313 6 6 0 -1.132827 1.363256 0.111887 7 1 0 -2.596686 1.237514 -1.459327 8 1 0 -2.594557 -1.243538 -1.456652 9 1 0 -0.957194 -2.436150 0.023782 10 1 0 -1.390371 -1.138628 2.210650 11 1 0 -1.391534 1.142962 2.208422 12 1 0 -0.961312 2.436093 0.018418 13 1 0 0.303905 1.162627 1.705412 14 1 0 0.305387 -1.157174 1.708709 15 6 0 2.380414 0.000895 0.346007 16 6 0 0.642221 0.688617 -1.002689 17 6 0 0.642423 -0.690525 -1.001257 18 1 0 2.264582 0.001933 1.437214 19 1 0 0.313075 1.435566 -1.697209 20 1 0 0.314442 -1.438908 -1.694788 21 1 0 3.413210 0.000808 -0.027312 22 8 0 1.699745 -1.164706 -0.193528 23 8 0 1.699250 1.165045 -0.196091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005565 1.0914795 1.0146775 ********************************************************************** 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 -- -1.17262 -1.08435 -1.06299 -0.97338 -0.94832 Alpha occ. eigenvalues -- -0.94731 -0.87425 -0.80671 -0.78756 -0.76306 Alpha occ. eigenvalues -- -0.65839 -0.64659 -0.62575 -0.59776 -0.57429 Alpha occ. eigenvalues -- -0.57104 -0.55776 -0.52676 -0.50686 -0.50197 Alpha occ. eigenvalues -- -0.48979 -0.48867 -0.47546 -0.46290 -0.43243 Alpha occ. eigenvalues -- -0.42551 -0.42227 -0.39437 -0.31125 -0.30380 Alpha virt. eigenvalues -- 0.01589 0.01752 0.05808 0.07790 0.08448 Alpha virt. eigenvalues -- 0.10752 0.15036 0.15316 0.15870 0.16920 Alpha virt. eigenvalues -- 0.17711 0.17762 0.18338 0.18445 0.19849 Alpha virt. eigenvalues -- 0.20441 0.20840 0.20866 0.21621 0.21745 Alpha virt. eigenvalues -- 0.22332 0.23067 0.23403 0.23764 0.23980 Alpha virt. eigenvalues -- 0.24100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085667 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257379 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257317 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086040 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 0.858188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858162 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869416 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861728 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869412 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 0.856447 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856452 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.792752 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.999746 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.999653 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875454 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 0.815671 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.815704 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872202 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421688 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421514 Mulliken charges: 1 1 C -0.203670 2 C -0.204000 3 C -0.085667 4 C -0.257379 5 C -0.257317 6 C -0.086040 7 H 0.141812 8 H 0.141838 9 H 0.130584 10 H 0.138272 11 H 0.138264 12 H 0.130588 13 H 0.143553 14 H 0.143548 15 C 0.207248 16 C 0.000254 17 C 0.000347 18 H 0.124546 19 H 0.184329 20 H 0.184296 21 H 0.127798 22 O -0.421688 23 O -0.421514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061857 2 C -0.062162 3 C 0.044917 4 C 0.024440 5 C 0.024501 6 C 0.044548 15 C 0.459591 16 C 0.184583 17 C 0.184644 22 O -0.421688 23 O -0.421514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1902 Y= 0.0007 Z= 0.2605 Tot= 0.3226 N-N= 3.831203282248D+02 E-N=-6.899134778166D+02 KE=-3.755465480178D+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||excersise2_TS_minimum_exo_opt_pm6_trial1||0,1|C,0.6039786335,0.4 882846225,-0.6594575977|C,2.0295800765,0.5368767958,-0.7477773874|C,2. 6233626207,1.7478155082,-0.9922473461|C,2.0158970072,3.0326916734,-0.4 934167525|C,0.4793224243,2.9803844181,-0.39856466|C,-0.0963566912,1.65 49560739,-0.8234800445|H,0.1107910106,-0.4784632996,-0.6417621795|H,2. 5856662203,-0.3940169005,-0.7950252124|H,3.6806153481,1.817007297,-1.2 504672953|H,2.4425299927,3.2367128615,0.5116832959|H,0.1665680705,3.15 9726064,0.6521415144|H,-1.179504009,1.6511240408,-0.9496096385|H,0.024 2071099,3.8000451639,-0.9903099185|H,2.3382777196,3.8793192295,-1.1327 23419|C,1.0237735882,4.0358648136,-3.5309293311|C,0.441012701,1.883640 686,-2.9464847766|C,1.8167889763,1.9299368936,-3.0309405621|H,1.043911 9618,4.8268162205,-2.7705732923|H,-0.2898669959,1.1090920863,-3.066976 4447|H,2.577519033,1.2057204073,-3.2440927115|H,0.9482803437,4.3734698 684,-4.5732142028|O,2.2268338608,3.2309288725,-3.3976660515|O,-0.09722 20827,3.1525130833,-3.2549651962||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0079151|RMSD=7.713e-009|RMSF=4.631e-003|Dipole=-0.0041926,0.12678 67,0.0039199|PG=C01 [X(C9H12O2)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:05:08 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\EXO\excersise2_TS_minimum_exo_opt_pm6_trial1.chk" ---------------------------------------- excersise2_TS_minimum_exo_opt_pm6_trial1 ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6039786335,0.4882846225,-0.6594575977 C,0,2.0295800765,0.5368767958,-0.7477773874 C,0,2.6233626207,1.7478155082,-0.9922473461 C,0,2.0158970072,3.0326916734,-0.4934167525 C,0,0.4793224243,2.9803844181,-0.39856466 C,0,-0.0963566912,1.6549560739,-0.8234800445 H,0,0.1107910106,-0.4784632996,-0.6417621795 H,0,2.5856662203,-0.3940169005,-0.7950252124 H,0,3.6806153481,1.817007297,-1.2504672953 H,0,2.4425299927,3.2367128615,0.5116832959 H,0,0.1665680705,3.159726064,0.6521415144 H,0,-1.179504009,1.6511240408,-0.9496096385 H,0,0.0242071099,3.8000451639,-0.9903099185 H,0,2.3382777196,3.8793192295,-1.132723419 C,0,1.0237735882,4.0358648136,-3.5309293311 C,0,0.441012701,1.883640686,-2.9464847766 C,0,1.8167889763,1.9299368936,-3.0309405621 H,0,1.0439119618,4.8268162205,-2.7705732923 H,0,-0.2898669959,1.1090920863,-3.0669764447 H,0,2.577519033,1.2057204073,-3.2440927115 H,0,0.9482803437,4.3734698684,-4.5732142028 O,0,2.2268338608,3.2309288725,-3.3976660515 O,0,-0.0972220827,3.1525130833,-3.2549651962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4292 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3706 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3707 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5062 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(4,5) 1.5404 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1108 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1088 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5062 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1108 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1087 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.2019 frozen, calculate D2E/DX2 analyt! ! R17 R(14,22) 2.3586 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0973 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.4536 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.4536 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3791 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0717 calculate D2E/DX2 analytically ! ! R24 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0717 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4125 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.253 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.9818 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.8657 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2416 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9863 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.8712 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3222 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.2168 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 114.5375 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 113.1866 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.5443 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 110.068 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.4903 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 110.5768 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.6525 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.1889 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.4882 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 110.5803 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.5354 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 110.0665 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.6592 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3317 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 121.2246 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 114.5416 calculate D2E/DX2 analytically ! ! A25 A(4,14,22) 109.2716 calculate D2E/DX2 analytically ! ! A26 A(18,15,21) 115.9324 calculate D2E/DX2 analytically ! ! A27 A(18,15,22) 108.6884 calculate D2E/DX2 analytically ! ! A28 A(18,15,23) 108.7003 calculate D2E/DX2 analytically ! ! A29 A(21,15,22) 108.3085 calculate D2E/DX2 analytically ! ! A30 A(21,15,23) 108.299 calculate D2E/DX2 analytically ! ! A31 A(22,15,23) 106.5188 calculate D2E/DX2 analytically ! ! A32 A(17,16,19) 134.24 calculate D2E/DX2 analytically ! ! A33 A(17,16,23) 109.6707 calculate D2E/DX2 analytically ! ! A34 A(19,16,23) 111.3968 calculate D2E/DX2 analytically ! ! A35 A(16,17,20) 134.2323 calculate D2E/DX2 analytically ! ! A36 A(16,17,22) 109.6578 calculate D2E/DX2 analytically ! ! A37 A(20,17,22) 111.3889 calculate D2E/DX2 analytically ! ! A38 A(14,22,15) 88.5625 calculate D2E/DX2 analytically ! ! A39 A(14,22,17) 91.0085 calculate D2E/DX2 analytically ! ! A40 A(15,22,17) 107.0717 calculate D2E/DX2 analytically ! ! A41 A(15,23,16) 107.0686 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0115 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.356 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.3408 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0037 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -31.7404 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 168.5944 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 159.2307 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.4345 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 31.779 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -168.6291 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -159.2003 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.3916 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.3272 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.7429 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -154.6276 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 168.8094 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -70.1204 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 44.509 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0381 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 119.9911 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -123.9871 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -119.9263 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.0267 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 116.0485 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 124.0608 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -115.9862 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 0.0356 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,22) 43.1631 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,22) -82.6318 calculate D2E/DX2 analytically ! ! D30 D(10,4,14,22) 158.9895 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 30.2589 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -168.8084 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,1) -90.8038 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,12) 70.1289 calculate D2E/DX2 analytically ! ! D35 D(13,5,6,1) 154.5645 calculate D2E/DX2 analytically ! ! D36 D(13,5,6,12) -44.5028 calculate D2E/DX2 analytically ! ! D37 D(4,14,22,15) 104.9423 calculate D2E/DX2 analytically ! ! D38 D(4,14,22,17) -2.1112 calculate D2E/DX2 analytically ! ! D39 D(18,15,22,14) 25.2656 calculate D2E/DX2 analytically ! ! D40 D(18,15,22,17) 115.8793 calculate D2E/DX2 analytically ! ! D41 D(21,15,22,14) 152.0058 calculate D2E/DX2 analytically ! ! D42 D(21,15,22,17) -117.3804 calculate D2E/DX2 analytically ! ! D43 D(23,15,22,14) -91.6933 calculate D2E/DX2 analytically ! ! D44 D(23,15,22,17) -1.0795 calculate D2E/DX2 analytically ! ! D45 D(18,15,23,16) -115.8709 calculate D2E/DX2 analytically ! ! D46 D(21,15,23,16) 117.3873 calculate D2E/DX2 analytically ! ! D47 D(22,15,23,16) 1.0801 calculate D2E/DX2 analytically ! ! D48 D(19,16,17,20) 0.0817 calculate D2E/DX2 analytically ! ! D49 D(19,16,17,22) 152.7371 calculate D2E/DX2 analytically ! ! D50 D(23,16,17,20) -152.6544 calculate D2E/DX2 analytically ! ! D51 D(23,16,17,22) 0.001 calculate D2E/DX2 analytically ! ! D52 D(17,16,23,15) -0.6867 calculate D2E/DX2 analytically ! ! D53 D(19,16,23,15) -160.0476 calculate D2E/DX2 analytically ! ! D54 D(16,17,22,14) 89.491 calculate D2E/DX2 analytically ! ! D55 D(16,17,22,15) 0.6852 calculate D2E/DX2 analytically ! ! D56 D(20,17,22,14) -111.2087 calculate D2E/DX2 analytically ! ! D57 D(20,17,22,15) 159.9854 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 0.603979 0.488285 -0.659458 2 6 0 2.029580 0.536877 -0.747777 3 6 0 2.623363 1.747816 -0.992247 4 6 0 2.015897 3.032692 -0.493417 5 6 0 0.479322 2.980384 -0.398565 6 6 0 -0.096357 1.654956 -0.823480 7 1 0 0.110791 -0.478463 -0.641762 8 1 0 2.585666 -0.394017 -0.795025 9 1 0 3.680615 1.817007 -1.250467 10 1 0 2.442530 3.236713 0.511683 11 1 0 0.166568 3.159726 0.652142 12 1 0 -1.179504 1.651124 -0.949610 13 1 0 0.024207 3.800045 -0.990310 14 1 0 2.338278 3.879319 -1.132723 15 6 0 1.023774 4.035865 -3.530929 16 6 0 0.441013 1.883641 -2.946485 17 6 0 1.816789 1.929937 -3.030941 18 1 0 1.043912 4.826816 -2.770573 19 1 0 -0.289867 1.109092 -3.066976 20 1 0 2.577519 1.205720 -3.244093 21 1 0 0.948280 4.373470 -4.573214 22 8 0 2.226834 3.230929 -3.397666 23 8 0 -0.097222 3.152513 -3.254965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429161 0.000000 3 C 2.403139 1.370663 0.000000 4 C 2.914634 2.508780 1.506238 0.000000 5 C 2.508818 2.914786 2.543343 1.540388 0.000000 6 C 1.370582 2.403214 2.726532 2.543366 1.506227 7 H 1.085426 2.173455 3.375229 3.997455 3.486917 8 H 2.173458 1.085370 2.151224 3.486823 3.997555 9 H 3.403012 2.148802 1.090527 2.195974 3.511048 10 H 3.507948 3.007638 2.123988 1.110795 2.179091 11 H 3.008026 3.508550 3.276179 2.179096 1.110839 12 H 2.148766 3.403014 3.804335 3.511044 2.195971 13 H 3.378366 3.837787 3.311685 2.191475 1.108664 14 H 3.838084 3.378668 2.155067 1.108792 2.191526 15 C 4.583329 4.582630 3.773428 3.349201 3.349951 16 C 2.684040 3.028470 2.932600 3.133388 2.774205 17 C 3.028729 2.683045 2.200000 2.773939 3.133953 18 H 4.844916 4.844257 3.890675 3.057626 3.058512 19 H 2.642065 3.329557 3.633094 3.954743 3.348703 20 H 3.330152 2.641814 2.316630 3.349546 3.955868 21 H 5.525459 5.524728 4.745870 4.425182 4.425868 22 O 4.201612 3.784011 2.853577 2.918639 3.480112 23 O 3.785030 4.201289 3.807184 3.479336 2.919085 6 7 8 9 10 6 C 0.000000 7 H 2.151142 0.000000 8 H 3.375255 2.481054 0.000000 9 H 3.804484 4.287581 2.508978 0.000000 10 H 3.275754 4.535414 3.861369 2.579456 0.000000 11 H 2.123893 3.861829 4.536013 4.215607 2.281591 12 H 1.090473 2.508939 4.287541 4.872247 4.215282 13 H 2.154942 4.293555 4.918269 4.167666 2.902001 14 H 3.312230 4.918639 4.293791 2.463507 1.768583 15 C 3.775407 5.436909 5.435856 4.145195 4.358237 16 C 2.201865 3.316674 3.796846 3.657313 4.218507 17 C 2.934045 3.797235 3.315306 2.580056 3.827453 18 H 3.892567 5.792110 5.791105 4.280406 3.906119 19 H 2.317043 2.926179 3.961034 4.423300 4.979917 20 H 3.634665 3.961483 2.925262 2.359033 4.271886 21 H 4.747851 6.300711 6.299577 5.004179 5.420441 22 O 3.808850 5.082542 4.476911 2.953492 3.915300 23 O 2.855661 4.478402 5.082034 4.480362 4.543685 11 12 13 14 15 11 H 0.000000 12 H 2.579418 0.000000 13 H 1.768593 2.463420 0.000000 14 H 2.901703 4.168114 2.319804 0.000000 15 C 4.358957 4.147847 2.740345 2.739310 0.000000 16 C 3.828031 2.582179 2.770010 3.297283 2.305050 17 C 4.219088 3.658886 3.297700 2.770428 2.305167 18 H 3.906904 4.283049 2.294209 2.292528 1.097338 19 H 4.271448 2.359766 3.413563 4.280495 3.241435 20 H 4.981111 4.424733 4.281292 3.415150 3.241314 21 H 5.421124 5.006910 3.744320 3.743428 1.098196 22 O 4.544305 4.482399 3.312223 2.358558 1.453628 23 O 3.916008 2.956377 2.358539 3.311165 1.453650 16 17 18 19 20 16 C 0.000000 17 C 1.379143 0.000000 18 H 3.009438 3.009492 0.000000 19 H 1.071741 2.261213 3.960845 0.000000 20 H 2.261151 1.071743 3.960872 2.874476 0.000000 21 H 3.017088 3.017245 1.861231 3.802358 3.802055 22 O 2.282084 1.412517 2.083124 3.308373 2.061076 23 O 1.412407 2.282174 2.083294 2.061073 3.308226 21 22 23 21 H 0.000000 22 O 2.078945 0.000000 23 O 2.078844 2.329753 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 -2.024654 0.712865 -0.700597 2 6 0 -2.023431 -0.716295 -0.699119 3 6 0 -1.130182 -1.363273 0.114663 4 6 0 -0.694389 -0.768448 1.428064 5 6 0 -0.695396 0.771938 1.426313 6 6 0 -1.132827 1.363256 0.111887 7 1 0 -2.596686 1.237514 -1.459327 8 1 0 -2.594557 -1.243538 -1.456652 9 1 0 -0.957194 -2.436150 0.023782 10 1 0 -1.390371 -1.138628 2.210650 11 1 0 -1.391534 1.142962 2.208422 12 1 0 -0.961312 2.436093 0.018418 13 1 0 0.303905 1.162627 1.705412 14 1 0 0.305387 -1.157174 1.708709 15 6 0 2.380414 0.000895 0.346007 16 6 0 0.642221 0.688617 -1.002689 17 6 0 0.642423 -0.690525 -1.001257 18 1 0 2.264582 0.001933 1.437214 19 1 0 0.313075 1.435566 -1.697209 20 1 0 0.314442 -1.438908 -1.694788 21 1 0 3.413210 0.000808 -0.027312 22 8 0 1.699745 -1.164706 -0.193528 23 8 0 1.699250 1.165045 -0.196091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005565 1.0914795 1.0146775 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 383.1203282248 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\EXO\excersise2_TS_minimum_exo_opt_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) = -0.791510689425E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=2.46D-01 Max=3.98D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.57D-03 Max=5.45D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.42D-04 Max=5.74D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.17D-05 Max=4.43D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.75D-06 Max=6.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.56D-07 Max=6.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.42D-07 Max=2.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=3.26D-08 Max=5.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.28D-09 Max=1.57D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.03D-09 Max=2.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 79.15 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 -- -1.17262 -1.08435 -1.06299 -0.97338 -0.94832 Alpha occ. eigenvalues -- -0.94731 -0.87425 -0.80671 -0.78756 -0.76306 Alpha occ. eigenvalues -- -0.65839 -0.64659 -0.62575 -0.59776 -0.57429 Alpha occ. eigenvalues -- -0.57104 -0.55776 -0.52676 -0.50686 -0.50197 Alpha occ. eigenvalues -- -0.48979 -0.48867 -0.47546 -0.46290 -0.43243 Alpha occ. eigenvalues -- -0.42551 -0.42227 -0.39437 -0.31125 -0.30380 Alpha virt. eigenvalues -- 0.01589 0.01752 0.05808 0.07790 0.08448 Alpha virt. eigenvalues -- 0.10752 0.15036 0.15316 0.15870 0.16920 Alpha virt. eigenvalues -- 0.17711 0.17762 0.18338 0.18445 0.19849 Alpha virt. eigenvalues -- 0.20441 0.20840 0.20866 0.21621 0.21745 Alpha virt. eigenvalues -- 0.22332 0.23067 0.23403 0.23764 0.23980 Alpha virt. eigenvalues -- 0.24100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203670 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085667 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257379 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257317 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086040 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 0.858188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858162 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869416 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861728 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861736 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869412 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 0.856447 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856452 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.792752 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.999746 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.999653 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875454 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 0.815671 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.815704 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.872202 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421688 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421514 Mulliken charges: 1 1 C -0.203670 2 C -0.204000 3 C -0.085667 4 C -0.257379 5 C -0.257317 6 C -0.086040 7 H 0.141812 8 H 0.141838 9 H 0.130584 10 H 0.138272 11 H 0.138264 12 H 0.130588 13 H 0.143553 14 H 0.143548 15 C 0.207248 16 C 0.000254 17 C 0.000347 18 H 0.124546 19 H 0.184329 20 H 0.184296 21 H 0.127798 22 O -0.421688 23 O -0.421514 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.061857 2 C -0.062162 3 C 0.044917 4 C 0.024440 5 C 0.024501 6 C 0.044547 15 C 0.459591 16 C 0.184583 17 C 0.184644 22 O -0.421688 23 O -0.421514 APT charges: 1 1 C -0.261021 2 C -0.261927 3 C -0.028010 4 C -0.265836 5 C -0.265815 6 C -0.028632 7 H 0.167385 8 H 0.167476 9 H 0.130876 10 H 0.131788 11 H 0.131793 12 H 0.130799 13 H 0.134696 14 H 0.134695 15 C 0.393778 16 C 0.137661 17 C 0.136974 18 H 0.071818 19 H 0.168296 20 H 0.168370 21 H 0.099558 22 O -0.597116 23 O -0.597722 Sum of APT charges = -0.00012 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093636 2 C -0.094451 3 C 0.102867 4 C 0.000647 5 C 0.000674 6 C 0.102167 15 C 0.565154 16 C 0.305956 17 C 0.305344 22 O -0.597116 23 O -0.597722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1902 Y= 0.0007 Z= 0.2605 Tot= 0.3226 N-N= 3.831203282248D+02 E-N=-6.899134778131D+02 KE=-3.755465480340D+01 Exact polarizability: 89.892 0.028 86.651 14.392 -0.012 60.896 Approx polarizability: 70.167 0.032 82.581 16.811 -0.023 46.089 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 --- -573.2670 -57.9624 -50.7712 -22.1472 0.0150 0.0165 Low frequencies --- 0.0230 71.2069 162.6569 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.6111908 6.0258840 13.7149582 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 -- -573.2670 69.6245 162.2990 Red. masses -- 6.9363 4.2810 2.7680 Frc consts -- 1.3430 0.0122 0.0430 IR Inten -- 2.7447 0.0393 7.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 -0.06 -0.09 -0.04 0.04 0.00 0.04 2 6 -0.01 0.08 -0.03 0.06 -0.09 0.04 0.04 0.00 0.04 3 6 0.32 0.09 -0.15 0.13 0.03 0.06 0.06 0.00 0.01 4 6 0.01 0.00 0.01 0.07 0.14 0.04 0.09 0.00 0.00 5 6 0.01 0.00 0.01 -0.07 0.14 -0.04 0.09 0.00 0.00 6 6 0.32 -0.09 -0.15 -0.13 0.03 -0.06 0.06 0.00 0.01 7 1 -0.12 0.05 0.14 -0.09 -0.18 -0.08 0.02 0.00 0.05 8 1 -0.12 -0.05 0.14 0.09 -0.18 0.08 0.02 0.00 0.05 9 1 0.15 0.06 -0.10 0.23 0.04 0.12 0.07 0.00 0.00 10 1 -0.10 -0.02 -0.11 0.09 0.12 0.05 0.09 0.01 0.01 11 1 -0.10 0.02 -0.11 -0.09 0.12 -0.05 0.09 -0.01 0.01 12 1 0.15 -0.06 -0.10 -0.23 0.04 -0.12 0.07 0.00 0.00 13 1 -0.02 0.00 0.14 -0.10 0.24 -0.07 0.08 0.02 0.00 14 1 -0.02 0.00 0.14 0.10 0.24 0.07 0.08 -0.02 0.00 15 6 -0.04 0.00 -0.02 0.00 -0.17 0.00 -0.24 0.00 0.20 16 6 -0.27 0.08 0.21 0.03 0.09 0.09 0.00 0.00 -0.11 17 6 -0.27 -0.08 0.21 -0.03 0.09 -0.09 0.01 0.00 -0.11 18 1 -0.02 0.00 -0.01 0.00 -0.35 0.00 -0.64 0.00 0.16 19 1 0.22 -0.09 -0.24 0.08 0.21 0.19 0.01 0.00 -0.11 20 1 0.22 0.09 -0.24 -0.08 0.21 -0.19 0.01 0.00 -0.11 21 1 -0.04 0.00 -0.02 0.00 -0.14 0.00 -0.11 0.00 0.58 22 8 -0.03 0.01 -0.01 -0.03 -0.07 -0.19 -0.04 0.00 -0.05 23 8 -0.03 -0.01 -0.01 0.03 -0.07 0.19 -0.04 0.00 -0.05 4 5 6 A A A Frequencies -- 181.4927 194.8092 213.5396 Red. masses -- 4.5759 3.8541 4.1376 Frc consts -- 0.0888 0.0862 0.1112 IR Inten -- 0.3656 0.1691 11.4978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.09 0.05 0.08 -0.04 -0.10 0.00 0.03 2 6 0.11 0.07 -0.09 -0.05 0.08 0.04 -0.10 0.00 0.03 3 6 0.23 0.12 -0.15 -0.08 0.03 0.03 0.00 0.00 -0.08 4 6 0.02 0.06 -0.05 0.10 0.03 -0.03 0.19 0.00 -0.14 5 6 -0.02 0.06 0.05 -0.10 0.03 0.03 0.19 0.00 -0.14 6 6 -0.23 0.12 0.15 0.08 0.03 -0.03 0.00 0.00 -0.08 7 1 -0.20 0.06 0.15 0.14 0.09 -0.09 -0.21 0.00 0.12 8 1 0.20 0.06 -0.15 -0.13 0.09 0.09 -0.20 0.00 0.11 9 1 0.30 0.12 -0.18 -0.19 0.01 0.05 -0.03 -0.01 -0.10 10 1 -0.10 0.00 -0.19 0.32 -0.09 0.10 0.30 0.01 -0.04 11 1 0.10 0.00 0.19 -0.32 -0.10 -0.10 0.31 0.00 -0.04 12 1 -0.30 0.12 0.18 0.19 0.01 -0.05 -0.03 0.01 -0.10 13 1 0.01 0.08 -0.09 -0.21 0.14 0.25 0.23 0.01 -0.28 14 1 -0.01 0.08 0.09 0.21 0.14 -0.25 0.22 -0.01 -0.27 15 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 0.00 0.00 16 6 -0.01 -0.15 -0.04 -0.07 -0.13 0.01 0.03 0.00 -0.02 17 6 0.01 -0.15 0.04 0.07 -0.13 -0.01 0.03 0.00 -0.02 18 1 0.00 0.04 0.00 0.00 -0.08 0.00 0.30 0.00 0.03 19 1 -0.22 -0.16 0.06 -0.04 -0.18 -0.07 0.07 0.00 -0.03 20 1 0.22 -0.16 -0.06 0.04 -0.18 0.07 0.07 -0.01 -0.03 21 1 0.00 0.03 0.00 0.00 0.24 0.00 -0.08 0.00 -0.26 22 8 0.06 -0.07 0.06 0.20 -0.03 -0.12 -0.12 0.00 0.18 23 8 -0.06 -0.07 -0.06 -0.20 -0.03 0.12 -0.13 0.00 0.18 7 8 9 A A A Frequencies -- 226.1924 233.0243 352.6379 Red. masses -- 2.2369 4.2923 2.8442 Frc consts -- 0.0674 0.1373 0.2084 IR Inten -- 0.0864 3.3799 2.4574 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 2 6 -0.02 0.01 0.02 0.21 0.00 -0.06 -0.09 0.00 0.13 3 6 0.02 0.01 -0.02 0.07 -0.01 0.07 0.10 0.02 -0.06 4 6 0.16 -0.01 -0.06 -0.02 0.00 0.10 -0.11 0.00 0.02 5 6 -0.16 -0.01 0.06 -0.02 0.00 0.10 -0.11 0.00 0.02 6 6 -0.02 0.01 0.02 0.07 0.01 0.07 0.10 -0.02 -0.06 7 1 0.07 0.00 -0.07 0.34 -0.01 -0.17 -0.19 -0.01 0.20 8 1 -0.07 0.00 0.07 0.34 0.01 -0.17 -0.19 0.01 0.20 9 1 -0.01 0.00 -0.03 0.09 -0.01 0.10 0.27 0.06 -0.16 10 1 0.42 -0.23 0.07 -0.07 0.00 0.06 -0.30 0.01 -0.14 11 1 -0.42 -0.23 -0.07 -0.06 0.01 0.06 -0.30 -0.01 -0.13 12 1 0.01 0.00 0.03 0.09 0.01 0.10 0.27 -0.06 -0.16 13 1 -0.30 0.16 0.28 -0.03 -0.01 0.15 -0.18 0.00 0.23 14 1 0.30 0.16 -0.29 -0.03 0.01 0.15 -0.18 0.00 0.23 15 6 0.00 -0.02 0.00 -0.03 0.00 -0.14 0.03 0.00 -0.02 16 6 0.03 0.02 -0.01 -0.03 0.00 -0.12 0.12 0.00 -0.13 17 6 -0.03 0.02 0.01 -0.03 0.00 -0.12 0.12 0.00 -0.13 18 1 0.00 0.06 0.00 0.29 0.00 -0.11 0.10 0.00 -0.01 19 1 0.02 0.03 0.01 0.01 0.00 -0.13 0.12 0.00 -0.13 20 1 -0.02 0.03 -0.01 0.01 0.00 -0.13 0.12 0.00 -0.13 21 1 0.00 -0.13 0.00 -0.14 0.00 -0.44 0.00 0.00 -0.09 22 8 -0.10 -0.01 0.09 -0.19 -0.01 0.08 -0.01 0.00 0.03 23 8 0.09 -0.01 -0.08 -0.19 0.01 0.07 -0.01 0.00 0.03 10 11 12 A A A Frequencies -- 460.8288 517.0924 558.7837 Red. masses -- 2.1955 5.6841 5.5314 Frc consts -- 0.2747 0.8955 1.0176 IR Inten -- 0.7244 0.1345 0.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 -0.12 -0.12 0.17 -0.14 0.00 0.08 -0.13 2 6 -0.14 -0.02 0.12 0.12 0.17 0.14 0.01 0.08 0.13 3 6 0.08 0.02 -0.07 0.10 0.06 0.12 0.04 0.03 0.05 4 6 -0.01 -0.01 -0.03 0.06 -0.22 0.20 0.01 -0.07 0.08 5 6 0.01 -0.01 0.03 -0.06 -0.22 -0.20 -0.01 -0.07 -0.08 6 6 -0.08 0.02 0.07 -0.10 0.06 -0.12 -0.04 0.03 -0.05 7 1 0.45 -0.07 -0.39 -0.22 0.04 -0.13 0.09 0.00 -0.25 8 1 -0.45 -0.07 0.39 0.22 0.04 0.13 -0.09 0.00 0.25 9 1 0.08 0.02 -0.09 -0.03 0.04 -0.07 0.07 0.05 -0.08 10 1 -0.16 -0.01 -0.16 0.04 -0.17 0.19 -0.08 -0.02 0.03 11 1 0.16 -0.01 0.16 -0.04 -0.17 -0.19 0.08 -0.02 -0.03 12 1 -0.08 0.02 0.09 0.03 0.04 0.07 -0.07 0.05 0.08 13 1 0.07 -0.04 -0.12 -0.04 -0.18 -0.28 0.03 -0.08 -0.18 14 1 -0.07 -0.04 0.12 0.04 -0.18 0.28 -0.03 -0.08 0.18 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 0.05 0.00 -0.04 0.12 0.01 -0.13 -0.27 -0.01 0.28 17 6 -0.05 0.00 0.04 -0.12 0.01 0.13 0.27 -0.01 -0.28 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 0.01 0.11 -0.01 -0.13 -0.27 0.04 0.31 20 1 0.01 0.02 -0.01 -0.11 -0.01 0.13 0.26 0.04 -0.30 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 8 0.01 0.01 -0.01 0.02 0.01 -0.04 -0.04 -0.03 0.09 23 8 -0.01 0.01 0.01 -0.02 0.01 0.04 0.04 -0.03 -0.09 13 14 15 A A A Frequencies -- 564.7408 694.2377 771.9829 Red. masses -- 5.8602 6.7423 1.1509 Frc consts -- 1.1012 1.9146 0.4041 IR Inten -- 3.9067 1.0362 89.9603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.16 0.01 0.00 0.01 0.02 0.00 -0.04 2 6 -0.14 0.03 -0.16 0.01 0.00 0.01 0.02 0.00 -0.04 3 6 -0.03 0.35 0.03 0.00 -0.02 0.00 -0.01 0.02 0.01 4 6 0.06 0.04 0.19 -0.02 0.00 0.00 0.06 0.01 -0.01 5 6 0.06 -0.04 0.18 -0.02 0.00 0.00 0.06 -0.01 -0.01 6 6 -0.03 -0.35 0.03 0.00 0.02 0.00 -0.01 -0.02 0.01 7 1 0.01 0.19 -0.12 -0.01 -0.01 0.02 -0.22 0.05 0.19 8 1 0.01 -0.19 -0.11 -0.01 0.01 0.02 -0.22 -0.05 0.19 9 1 0.03 0.34 0.03 -0.04 -0.03 0.04 -0.28 -0.05 0.18 10 1 0.17 -0.12 0.20 0.02 -0.03 0.02 -0.27 0.20 -0.17 11 1 0.18 0.12 0.20 0.02 0.03 0.02 -0.27 -0.21 -0.17 12 1 0.03 -0.34 0.03 -0.04 0.03 0.04 -0.29 0.05 0.18 13 1 0.10 0.05 -0.03 0.02 -0.04 -0.04 -0.12 0.20 0.29 14 1 0.09 -0.05 -0.03 0.02 0.04 -0.04 -0.12 -0.20 0.29 15 6 0.02 0.00 0.01 0.22 0.00 0.17 0.00 0.00 0.00 16 6 0.05 0.00 -0.07 -0.14 -0.02 -0.14 0.01 0.00 -0.01 17 6 0.06 0.00 -0.07 -0.14 0.02 -0.14 0.01 0.00 -0.01 18 1 0.02 0.00 0.01 0.33 0.00 0.20 0.01 0.00 0.00 19 1 0.09 0.01 -0.07 0.16 0.33 0.11 -0.04 0.04 0.05 20 1 0.10 -0.01 -0.08 0.16 -0.33 0.11 -0.04 -0.03 0.05 21 1 0.02 0.00 0.01 0.25 0.00 0.21 0.00 0.00 -0.02 22 8 0.01 0.00 0.01 0.00 0.36 0.01 0.00 0.00 0.00 23 8 0.01 -0.01 0.01 0.00 -0.36 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.9976 796.0530 823.0954 Red. masses -- 6.2134 1.1766 2.3069 Frc consts -- 2.2215 0.4393 0.9208 IR Inten -- 5.6433 5.8587 6.8763 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 -0.04 0.02 0.03 0.11 -0.07 0.06 2 6 -0.05 -0.04 -0.02 -0.04 -0.02 0.03 -0.11 -0.07 -0.06 3 6 -0.03 0.05 0.02 -0.01 0.02 0.00 -0.04 0.12 0.02 4 6 -0.01 -0.02 0.03 0.06 -0.01 -0.02 -0.03 -0.04 0.10 5 6 0.01 -0.02 -0.03 0.06 0.01 -0.02 0.03 -0.04 -0.10 6 6 0.03 0.05 -0.02 -0.01 -0.02 0.00 0.04 0.12 -0.02 7 1 -0.01 -0.02 0.06 0.32 -0.04 -0.28 -0.03 -0.05 0.16 8 1 0.01 -0.02 -0.07 0.32 0.04 -0.28 0.04 -0.05 -0.17 9 1 0.28 0.12 -0.17 0.27 0.08 -0.18 0.37 0.20 -0.18 10 1 0.09 -0.04 0.10 -0.17 0.17 -0.12 0.17 -0.06 0.24 11 1 -0.09 -0.03 -0.10 -0.17 -0.17 -0.12 -0.17 -0.06 -0.24 12 1 -0.28 0.12 0.17 0.27 -0.08 -0.18 -0.37 0.20 0.18 13 1 -0.02 -0.03 0.06 -0.08 0.16 0.17 -0.04 -0.05 0.11 14 1 0.02 -0.03 -0.07 -0.08 -0.16 0.17 0.04 -0.05 -0.11 15 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 16 6 -0.15 0.27 -0.16 -0.01 -0.02 0.02 0.06 -0.06 0.03 17 6 0.15 0.27 0.16 -0.01 0.02 0.02 -0.06 -0.06 -0.03 18 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.14 0.27 -0.17 -0.19 0.05 0.18 -0.16 0.06 0.26 20 1 0.14 0.27 0.17 -0.18 -0.05 0.18 0.16 0.05 -0.25 21 1 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 22 8 0.16 -0.16 0.11 -0.01 0.01 0.00 -0.01 0.02 -0.01 23 8 -0.16 -0.16 -0.11 -0.01 -0.01 0.00 0.01 0.02 0.01 19 20 21 A A A Frequencies -- 860.6648 880.4332 921.2750 Red. masses -- 1.2410 1.1210 1.8349 Frc consts -- 0.5416 0.5120 0.9176 IR Inten -- 23.3913 31.9639 4.1939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.04 -0.01 0.03 -0.01 -0.05 0.13 2 6 0.03 0.02 0.01 -0.04 0.01 0.03 0.01 -0.05 -0.13 3 6 -0.01 -0.05 0.00 -0.03 -0.02 0.01 0.01 0.10 0.00 4 6 -0.01 0.02 0.00 0.02 -0.01 0.00 0.06 -0.04 0.05 5 6 0.01 0.02 0.00 0.02 0.01 0.00 -0.06 -0.04 -0.05 6 6 0.01 -0.05 -0.01 -0.03 0.02 0.01 -0.01 0.10 0.00 7 1 0.02 0.03 -0.04 0.23 -0.05 -0.21 0.29 -0.09 -0.15 8 1 -0.02 0.03 0.04 0.23 0.05 -0.21 -0.29 -0.09 0.15 9 1 -0.16 -0.07 0.07 -0.20 -0.05 0.05 -0.43 -0.01 0.31 10 1 0.01 0.05 0.02 -0.06 0.11 0.00 -0.07 -0.05 -0.06 11 1 -0.01 0.05 -0.02 -0.06 -0.10 0.00 0.07 -0.05 0.07 12 1 0.16 -0.07 -0.07 -0.20 0.05 0.05 0.44 -0.02 -0.31 13 1 0.00 0.02 0.02 -0.04 0.10 0.05 0.01 -0.07 -0.20 14 1 0.00 0.03 -0.02 -0.04 -0.10 0.05 -0.01 -0.07 0.20 15 6 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 16 6 0.06 0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.00 17 6 -0.06 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 18 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 19 1 -0.42 0.24 0.47 0.38 -0.16 -0.39 -0.06 -0.01 0.00 20 1 0.41 0.23 -0.46 0.38 0.17 -0.40 0.07 -0.01 -0.01 21 1 0.00 0.08 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 22 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 23 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 949.1615 957.4568 979.9672 Red. masses -- 1.4393 1.4724 2.1934 Frc consts -- 0.7640 0.7953 1.2411 IR Inten -- 0.7327 1.3544 43.4424 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.10 0.03 0.07 -0.01 0.00 0.02 2 6 0.02 -0.01 -0.06 0.10 0.03 -0.07 0.01 0.00 -0.02 3 6 -0.06 -0.06 0.02 -0.01 -0.04 0.00 0.00 0.01 0.01 4 6 0.03 -0.05 0.05 -0.06 0.01 0.03 0.01 0.00 -0.01 5 6 0.03 0.05 0.05 0.06 0.01 -0.03 -0.01 0.00 0.01 6 6 -0.06 0.06 0.02 0.01 -0.04 0.00 0.00 0.01 0.00 7 1 -0.28 0.02 0.17 0.44 -0.01 -0.37 0.04 -0.02 -0.04 8 1 -0.27 -0.02 0.17 -0.44 -0.01 0.37 -0.04 -0.02 0.04 9 1 0.40 0.06 -0.31 0.24 0.02 -0.13 -0.01 0.00 0.03 10 1 -0.01 0.09 0.08 0.13 0.03 0.17 -0.03 -0.01 -0.04 11 1 -0.01 -0.09 0.08 -0.13 0.03 -0.17 0.03 -0.01 0.04 12 1 0.40 -0.06 -0.31 -0.24 0.02 0.13 0.01 0.00 -0.03 13 1 -0.02 0.16 0.05 -0.02 0.04 0.16 0.00 -0.02 -0.02 14 1 -0.02 -0.16 0.05 0.02 0.04 -0.15 0.00 -0.02 0.02 15 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.23 0.00 16 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.03 0.01 0.03 17 6 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.03 0.01 -0.03 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 19 1 0.12 -0.15 -0.20 0.02 -0.03 -0.04 0.45 0.31 0.13 20 1 0.12 0.15 -0.20 -0.02 -0.03 0.04 -0.45 0.31 -0.13 21 1 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.49 0.00 22 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.13 0.01 23 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.13 -0.01 25 26 27 A A A Frequencies -- 987.3679 998.2834 1013.7761 Red. masses -- 1.4940 2.4589 1.6924 Frc consts -- 0.8581 1.4437 1.0248 IR Inten -- 1.9876 9.7688 2.1622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 0.01 0.02 0.02 0.05 2 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.05 3 6 0.00 -0.01 0.00 -0.02 0.07 0.10 -0.07 -0.07 0.01 4 6 0.00 -0.01 0.01 -0.04 0.16 -0.14 0.13 0.01 0.04 5 6 0.00 0.01 0.01 -0.03 -0.16 -0.14 -0.13 0.01 -0.04 6 6 0.00 0.01 0.00 -0.02 -0.07 0.10 0.07 -0.07 -0.01 7 1 0.00 -0.01 0.00 -0.02 0.14 0.15 0.13 0.21 0.09 8 1 0.00 0.01 0.00 -0.01 -0.14 0.15 -0.13 0.20 -0.09 9 1 -0.01 -0.01 -0.02 0.36 0.12 0.23 0.25 0.02 -0.25 10 1 0.01 -0.01 0.01 -0.04 0.26 -0.04 -0.16 0.13 -0.13 11 1 0.01 0.01 0.01 -0.04 -0.26 -0.04 0.16 0.13 0.13 12 1 -0.01 0.01 -0.02 0.36 -0.12 0.23 -0.25 0.02 0.25 13 1 0.00 0.01 0.00 -0.03 -0.12 -0.09 -0.02 0.13 -0.45 14 1 0.00 -0.01 0.00 -0.03 0.12 -0.09 0.02 0.13 0.44 15 6 -0.12 0.00 0.15 0.02 0.00 0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.01 18 1 0.67 0.00 0.17 0.09 0.00 0.03 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.07 -0.20 -0.22 -0.02 0.02 0.03 20 1 0.00 0.00 0.00 0.07 0.19 -0.22 0.02 0.02 -0.03 21 1 -0.33 0.00 -0.61 0.00 0.00 -0.02 0.00 0.00 0.00 22 8 0.03 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.03 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1026.9830 1046.7944 1052.3215 Red. masses -- 1.0523 1.8505 2.3652 Frc consts -- 0.6539 1.1947 1.5432 IR Inten -- 0.1496 38.1866 6.8703 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 -0.06 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.07 0.07 0.11 4 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.04 -0.02 -0.13 5 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 -0.02 0.13 6 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.07 0.07 -0.11 7 1 0.00 -0.01 -0.01 0.02 -0.02 -0.03 -0.06 -0.29 -0.20 8 1 0.00 -0.01 0.01 0.02 0.01 -0.03 0.06 -0.29 0.21 9 1 0.00 0.00 0.00 -0.11 -0.02 0.02 0.25 0.12 -0.06 10 1 -0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.19 -0.12 -0.32 11 1 0.01 0.00 0.01 -0.01 0.11 -0.05 0.19 -0.12 0.32 12 1 0.00 0.00 0.00 -0.11 0.03 0.02 -0.24 0.12 0.06 13 1 0.00 -0.01 0.00 0.02 -0.04 0.03 0.08 -0.25 0.03 14 1 0.00 -0.01 0.00 0.02 0.03 0.03 -0.08 -0.25 -0.03 15 6 0.00 0.02 0.00 0.18 0.00 0.15 0.00 -0.08 0.00 16 6 0.00 0.00 0.02 0.00 -0.03 -0.01 0.07 -0.01 0.05 17 6 0.00 0.00 -0.02 0.00 0.03 -0.01 -0.07 -0.01 -0.05 18 1 0.00 0.75 0.00 0.18 0.00 0.12 0.00 0.01 0.00 19 1 0.04 0.04 0.04 -0.44 -0.40 -0.19 0.05 0.00 0.04 20 1 -0.04 0.04 -0.04 -0.44 0.40 -0.19 -0.04 -0.01 -0.04 21 1 0.00 -0.65 0.00 0.14 0.00 0.12 0.00 0.12 0.00 22 8 0.02 -0.01 -0.02 -0.06 -0.05 -0.04 0.05 0.03 0.04 23 8 -0.02 -0.01 0.02 -0.06 0.05 -0.04 -0.04 0.03 -0.04 31 32 33 A A A Frequencies -- 1058.5608 1092.3642 1104.8773 Red. masses -- 3.7231 3.3152 1.8054 Frc consts -- 2.4580 2.3307 1.2985 IR Inten -- 14.0092 28.2212 1.2894 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.02 0.03 0.00 -0.07 0.09 -0.05 2 6 -0.02 0.01 -0.01 -0.02 -0.03 0.00 -0.07 -0.09 -0.05 3 6 0.04 -0.05 -0.06 0.00 0.00 -0.02 0.00 -0.08 -0.02 4 6 -0.02 0.01 0.07 0.02 0.01 0.01 0.05 0.06 0.04 5 6 0.02 0.01 -0.07 0.02 -0.01 0.01 0.05 -0.06 0.05 6 6 -0.04 -0.05 0.06 0.00 0.00 -0.02 0.00 0.08 -0.02 7 1 0.06 0.18 0.10 0.01 0.02 -0.03 -0.02 0.06 -0.11 8 1 -0.06 0.18 -0.10 0.01 -0.02 -0.03 -0.02 -0.06 -0.11 9 1 -0.11 -0.08 0.05 -0.05 -0.02 0.09 0.25 -0.07 0.36 10 1 0.09 0.07 0.17 -0.02 -0.28 -0.16 -0.02 -0.21 -0.13 11 1 -0.09 0.07 -0.17 -0.02 0.28 -0.16 -0.02 0.21 -0.13 12 1 0.11 -0.08 -0.05 -0.04 0.02 0.09 0.25 0.07 0.36 13 1 -0.05 0.14 -0.01 0.05 -0.20 0.16 0.07 -0.30 0.28 14 1 0.05 0.14 0.01 0.05 0.20 0.16 0.07 0.30 0.28 15 6 0.00 -0.18 0.00 -0.12 0.00 -0.09 0.01 0.00 0.01 16 6 0.15 0.03 0.18 0.16 -0.03 0.14 -0.04 0.00 -0.03 17 6 -0.15 0.03 -0.18 0.16 0.03 0.14 -0.04 0.00 -0.03 18 1 0.00 0.21 0.00 -0.18 0.00 -0.08 0.04 0.00 0.01 19 1 0.42 -0.05 -0.10 -0.10 -0.40 -0.13 0.09 0.08 0.00 20 1 -0.42 -0.05 0.10 -0.10 0.40 -0.13 0.09 -0.08 0.00 21 1 0.00 0.30 0.00 -0.12 0.00 -0.16 0.02 0.00 0.03 22 8 0.12 0.04 0.10 -0.06 0.17 -0.04 0.02 -0.03 0.01 23 8 -0.12 0.04 -0.10 -0.06 -0.17 -0.04 0.02 0.03 0.01 34 35 36 A A A Frequencies -- 1142.6810 1144.0027 1168.5987 Red. masses -- 1.3372 1.1103 2.3236 Frc consts -- 1.0287 0.8561 1.8695 IR Inten -- 7.2095 1.1489 133.5191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 2 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 3 6 0.05 -0.04 -0.05 0.02 0.00 -0.02 -0.01 0.01 -0.01 4 6 -0.02 0.03 0.04 0.06 0.00 -0.01 0.01 0.03 0.01 5 6 -0.02 -0.03 0.04 -0.06 0.00 0.01 0.01 -0.03 0.01 6 6 0.05 0.04 -0.05 -0.02 0.00 0.02 -0.01 -0.01 -0.01 7 1 -0.04 -0.05 -0.08 -0.01 -0.02 -0.01 -0.08 -0.19 -0.05 8 1 -0.04 0.05 -0.08 0.01 -0.02 0.01 -0.08 0.18 -0.05 9 1 0.08 -0.06 0.31 -0.04 -0.01 -0.07 0.02 0.02 0.01 10 1 0.11 0.36 0.30 0.02 0.50 0.19 0.00 -0.02 -0.02 11 1 0.11 -0.36 0.30 -0.02 0.50 -0.19 0.00 0.02 -0.02 12 1 0.08 0.06 0.31 0.04 -0.01 0.07 0.02 -0.02 0.01 13 1 -0.07 0.29 -0.20 0.07 -0.41 0.14 0.00 -0.02 0.01 14 1 -0.07 -0.29 -0.19 -0.07 -0.41 -0.14 0.00 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.09 16 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.01 0.07 17 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.01 0.07 18 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.04 19 1 -0.10 -0.04 0.03 0.00 -0.02 -0.02 0.47 0.36 0.23 20 1 -0.10 0.04 0.03 0.00 -0.02 0.02 0.47 -0.36 0.23 21 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.03 0.00 -0.06 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.12 -0.04 -0.10 23 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.12 0.04 -0.10 37 38 39 A A A Frequencies -- 1172.6158 1191.1487 1195.5778 Red. masses -- 1.2318 1.3189 1.0273 Frc consts -- 0.9979 1.1026 0.8652 IR Inten -- 17.7684 1.2181 0.0213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 4 6 -0.01 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 -0.01 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 6 0.02 0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 7 1 0.24 0.62 0.19 -0.02 -0.03 -0.01 0.13 0.32 0.11 8 1 0.24 -0.62 0.19 0.02 -0.03 0.01 -0.13 0.32 -0.11 9 1 -0.03 -0.03 0.00 -0.02 0.00 -0.05 0.30 0.00 0.48 10 1 0.01 0.01 0.03 -0.02 0.00 -0.01 0.00 -0.06 -0.03 11 1 0.01 -0.01 0.03 0.02 0.00 0.01 0.00 -0.06 0.03 12 1 -0.03 0.03 0.00 0.02 0.00 0.05 -0.30 0.00 -0.48 13 1 0.00 0.04 -0.03 -0.01 0.04 0.00 0.04 -0.17 0.06 14 1 0.00 -0.04 -0.03 0.01 0.04 0.00 -0.04 -0.18 -0.06 15 6 0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.05 0.06 0.04 0.00 0.00 0.00 17 6 0.01 0.00 0.01 -0.05 0.06 -0.04 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.38 0.00 0.00 0.02 0.00 19 1 0.07 0.06 0.04 -0.37 -0.39 -0.22 -0.04 -0.03 -0.01 20 1 0.07 -0.06 0.04 0.37 -0.39 0.22 0.04 -0.03 0.01 21 1 0.00 0.00 -0.01 0.00 0.38 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 -- 1206.9705 1271.8714 1283.0218 Red. masses -- 1.0630 1.1155 1.1481 Frc consts -- 0.9124 1.0632 1.1135 IR Inten -- 8.2633 16.5166 8.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 -0.03 0.00 0.02 -0.03 0.06 0.01 -0.05 0.02 5 6 0.00 0.03 0.00 -0.02 -0.03 -0.06 0.01 0.05 0.02 6 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 8 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 9 1 0.14 0.02 0.24 0.02 0.01 0.04 0.03 0.00 0.07 10 1 -0.13 -0.34 -0.26 -0.38 0.17 -0.22 -0.24 0.21 -0.10 11 1 -0.13 0.34 -0.26 0.39 0.17 0.22 -0.24 -0.21 -0.10 12 1 0.14 -0.02 0.24 -0.02 0.01 -0.04 0.03 0.00 0.07 13 1 -0.04 0.36 -0.29 -0.23 0.19 0.42 0.17 -0.22 -0.23 14 1 -0.04 -0.36 -0.29 0.22 0.19 -0.42 0.17 0.22 -0.23 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 -0.04 16 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.02 0.00 0.00 0.00 -0.07 0.00 0.49 0.00 0.02 19 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 0.01 0.02 20 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 21 1 -0.01 0.00 -0.02 0.00 -0.07 0.00 0.14 0.00 0.48 22 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1287.5069 1290.6478 1301.5216 Red. masses -- 1.1319 2.1474 1.5830 Frc consts -- 1.1055 2.1075 1.5799 IR Inten -- 14.8962 23.1046 7.3210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 0.00 0.00 0.00 4 6 -0.01 0.05 -0.02 0.03 0.19 0.10 0.00 0.00 0.01 5 6 -0.01 -0.05 -0.02 0.03 -0.19 0.10 0.00 0.00 -0.01 6 6 0.00 0.01 -0.01 -0.01 0.06 -0.04 0.00 0.00 0.00 7 1 0.02 0.04 0.02 0.11 0.21 0.07 0.01 0.01 0.00 8 1 0.02 -0.04 0.02 0.11 -0.21 0.07 -0.01 0.01 0.00 9 1 -0.03 0.00 -0.06 -0.17 -0.03 -0.38 0.00 0.00 0.00 10 1 0.23 -0.20 0.09 -0.22 0.00 -0.20 -0.04 0.02 -0.02 11 1 0.23 0.20 0.09 -0.22 0.00 -0.20 0.04 0.02 0.02 12 1 -0.03 0.00 -0.06 -0.17 0.03 -0.38 0.00 0.00 0.00 13 1 -0.17 0.24 0.20 0.07 0.06 -0.34 -0.03 0.02 0.06 14 1 -0.17 -0.24 0.21 0.07 -0.06 -0.34 0.03 0.02 -0.06 15 6 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 -0.14 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 0.50 0.00 0.02 -0.01 0.00 0.00 0.00 0.64 0.00 19 1 0.02 0.01 0.01 -0.01 0.00 0.01 0.12 0.15 0.10 20 1 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.12 0.15 -0.10 21 1 0.15 0.00 0.49 -0.01 0.00 -0.01 0.00 0.66 0.00 22 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.04 -0.03 23 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.04 0.03 46 47 48 A A A Frequencies -- 1307.0934 1348.5843 1408.7266 Red. masses -- 1.3115 1.8562 3.3025 Frc consts -- 1.3202 1.9890 3.8614 IR Inten -- 0.0112 19.4810 4.5648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.01 0.03 0.01 -0.01 0.28 -0.02 2 6 0.03 -0.06 0.02 -0.01 0.03 -0.01 -0.01 -0.28 -0.02 3 6 0.04 0.02 0.07 -0.03 -0.05 -0.06 0.09 0.04 0.10 4 6 -0.01 0.04 0.00 0.04 0.11 0.13 -0.02 0.00 -0.03 5 6 0.01 0.04 0.00 -0.04 0.11 -0.13 -0.02 0.00 -0.03 6 6 -0.04 0.02 -0.07 0.03 -0.05 0.06 0.09 -0.04 0.10 7 1 0.19 0.42 0.15 -0.10 -0.21 -0.07 -0.21 -0.22 -0.16 8 1 -0.19 0.42 -0.15 0.10 -0.21 0.07 -0.21 0.22 -0.16 9 1 -0.22 0.00 -0.35 0.02 -0.03 -0.01 -0.33 -0.02 -0.38 10 1 -0.04 -0.16 -0.11 -0.02 -0.38 -0.18 -0.01 -0.02 -0.01 11 1 0.04 -0.16 0.11 0.02 -0.38 0.19 -0.01 0.02 -0.01 12 1 0.22 0.00 0.34 -0.02 -0.03 0.01 -0.33 0.02 -0.38 13 1 0.03 -0.16 0.14 0.10 -0.42 0.17 -0.02 0.08 -0.09 14 1 -0.03 -0.16 -0.14 -0.10 -0.43 -0.17 -0.02 -0.08 -0.09 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 -0.02 -0.06 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.01 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.09 -0.02 -0.01 20 1 0.01 -0.01 0.00 -0.01 0.00 0.01 0.09 0.02 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1493.4138 1607.5443 1665.8474 Red. masses -- 6.0666 8.3602 8.5143 Frc consts -- 7.9718 12.7290 13.9209 IR Inten -- 24.3841 8.6266 6.3925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 -0.10 0.17 0.25 0.15 0.26 0.20 0.25 2 6 -0.11 0.06 -0.10 0.17 -0.25 0.16 -0.26 0.20 -0.25 3 6 0.09 -0.09 0.20 -0.18 0.14 -0.23 0.25 -0.16 0.29 4 6 0.00 0.01 -0.04 0.01 -0.01 0.03 -0.02 0.01 -0.05 5 6 0.00 -0.01 -0.04 0.01 0.01 0.03 0.02 0.01 0.05 6 6 0.09 0.09 0.20 -0.18 -0.14 -0.22 -0.25 -0.16 -0.29 7 1 -0.09 -0.10 -0.14 0.07 0.06 0.13 -0.03 -0.29 0.03 8 1 -0.09 0.10 -0.14 0.07 -0.06 0.13 0.03 -0.29 -0.03 9 1 0.03 -0.07 -0.16 -0.01 0.12 0.00 -0.02 -0.17 -0.08 10 1 -0.07 -0.14 -0.13 0.05 0.10 0.08 -0.05 -0.05 -0.04 11 1 -0.07 0.14 -0.13 0.05 -0.10 0.08 0.05 -0.05 0.05 12 1 0.03 0.07 -0.16 -0.01 -0.12 0.00 0.02 -0.17 0.08 13 1 0.00 0.11 -0.12 -0.01 -0.11 0.13 -0.02 -0.09 0.14 14 1 0.00 -0.11 -0.12 -0.01 0.11 0.13 0.02 -0.09 -0.14 15 6 0.02 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.00 16 6 0.07 0.37 -0.01 -0.01 0.34 0.01 -0.01 0.00 0.00 17 6 0.07 -0.37 -0.01 -0.01 -0.34 0.01 0.01 0.00 0.00 18 1 0.02 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 19 1 -0.33 0.14 -0.07 -0.16 0.11 -0.19 -0.01 -0.01 -0.01 20 1 -0.33 -0.15 -0.07 -0.16 -0.11 -0.19 0.01 -0.01 0.01 21 1 0.02 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2649.7780 2657.0152 2672.0483 Red. masses -- 1.0785 1.0957 1.0894 Frc consts -- 4.4615 4.5573 4.5829 IR Inten -- 0.2693 27.0008 81.0460 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 0.05 0.00 -0.02 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 -0.05 0.00 0.02 0.00 0.00 0.00 0.06 0.00 -0.02 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 -0.30 -0.18 0.38 0.00 0.00 -0.01 -0.29 -0.18 0.37 11 1 0.30 -0.17 -0.37 0.01 0.00 -0.01 -0.30 0.18 0.37 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.43 0.17 0.15 0.02 0.01 0.01 -0.43 -0.18 -0.15 14 1 -0.43 0.18 -0.15 0.02 -0.01 0.01 -0.43 0.18 -0.15 15 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.03 0.00 0.72 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 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.66 0.00 0.19 -0.04 0.00 0.01 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 -- 2696.9493 2731.9293 2733.3368 Red. masses -- 1.0401 1.0532 1.0460 Frc consts -- 4.4574 4.6312 4.6044 IR Inten -- 28.5431 7.7525 40.5236 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 -0.01 -0.01 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 5 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.04 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 7 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 8 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 9 1 0.00 0.00 0.00 -0.02 0.14 0.01 -0.02 0.13 0.01 10 1 -0.02 -0.01 0.02 -0.32 -0.16 0.36 -0.29 -0.14 0.32 11 1 -0.01 0.01 0.02 0.29 -0.15 -0.32 -0.32 0.16 0.36 12 1 0.00 0.00 0.00 0.02 0.12 -0.01 -0.02 -0.14 0.01 13 1 -0.01 0.00 0.00 -0.43 -0.16 -0.12 0.47 0.17 0.13 14 1 -0.01 0.00 0.00 0.47 -0.17 0.13 0.43 -0.16 0.12 15 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.68 0.00 0.00 0.00 0.00 0.00 -0.02 19 1 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 1 0.68 0.00 -0.24 0.00 0.00 0.00 -0.01 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 -- 2737.9514 2742.0238 2751.9692 Red. masses -- 1.0698 1.0703 1.0756 Frc consts -- 4.7248 4.7411 4.7993 IR Inten -- 55.5336 36.7082 188.2598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 7 1 0.08 -0.08 0.11 -0.09 0.08 -0.11 0.03 -0.03 0.04 8 1 -0.09 -0.08 -0.11 -0.08 -0.08 -0.11 -0.03 -0.03 -0.04 9 1 -0.11 0.65 0.06 -0.11 0.65 0.06 -0.02 0.14 0.01 10 1 0.06 0.03 -0.06 0.05 0.02 -0.06 0.00 0.00 0.00 11 1 -0.05 0.03 0.06 0.05 -0.02 -0.06 0.00 0.00 0.00 12 1 0.11 0.64 -0.05 -0.11 -0.66 0.06 0.02 0.14 -0.01 13 1 0.10 0.03 0.03 -0.10 -0.04 -0.03 0.01 0.00 0.00 14 1 -0.10 0.04 -0.03 -0.10 0.04 -0.03 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.04 0.03 17 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 -0.04 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 -0.10 0.09 -0.03 0.07 -0.06 -0.22 0.48 -0.45 20 1 -0.05 -0.10 -0.10 -0.03 -0.07 -0.06 0.22 0.47 0.45 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2758.3957 2760.0202 2770.7449 Red. masses -- 1.0848 1.0705 1.0784 Frc consts -- 4.8630 4.8048 4.8776 IR Inten -- 58.7740 63.7075 156.9968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 2 6 -0.01 -0.01 -0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.12 -0.11 0.15 0.37 -0.33 0.48 0.35 -0.31 0.45 8 1 0.11 0.10 0.14 -0.37 -0.33 -0.47 0.35 0.32 0.46 9 1 0.01 -0.05 0.00 0.03 -0.16 -0.01 -0.03 0.17 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.02 12 1 0.01 0.05 0.00 -0.03 -0.17 0.01 -0.03 -0.17 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.04 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 17 6 0.02 0.04 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.21 0.46 -0.43 0.01 -0.02 0.02 0.06 -0.13 0.13 20 1 -0.21 -0.46 -0.44 0.00 -0.01 -0.01 0.06 0.13 0.13 21 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 -- 949.585651653.481531778.63526 X 0.99982 -0.00001 0.01906 Y 0.00000 1.00000 0.00028 Z -0.01906 -0.00028 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09121 0.05238 0.04870 Rotational constants (GHZ): 1.90056 1.09148 1.01468 1 imaginary frequencies ignored. Zero-point vibrational energy 470606.5 (Joules/Mol) 112.47764 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.17 233.51 261.13 280.29 307.24 (Kelvin) 325.44 335.27 507.37 663.03 743.98 803.96 812.54 998.85 1110.71 1120.80 1145.34 1184.25 1238.30 1266.75 1325.51 1365.63 1377.57 1409.95 1420.60 1436.31 1458.60 1477.60 1506.10 1514.05 1523.03 1571.67 1589.67 1644.06 1645.96 1681.35 1687.13 1713.80 1720.17 1736.56 1829.94 1845.98 1852.43 1856.95 1872.60 1880.61 1940.31 2026.84 2148.69 2312.89 2396.78 3812.43 3822.85 3844.48 3880.30 3930.63 3932.66 3939.30 3945.16 3959.46 3968.71 3971.05 3986.48 Zero-point correction= 0.179245 (Hartree/Particle) Thermal correction to Energy= 0.188662 Thermal correction to Enthalpy= 0.189606 Thermal correction to Gibbs Free Energy= 0.144881 Sum of electronic and zero-point Energies= 0.171329 Sum of electronic and thermal Energies= 0.180747 Sum of electronic and thermal Enthalpies= 0.181691 Sum of electronic and thermal Free Energies= 0.136966 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.387 37.497 94.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.414 Vibrational 116.610 31.536 23.750 Vibration 1 0.598 1.969 4.164 Vibration 2 0.622 1.889 2.523 Vibration 3 0.630 1.865 2.313 Vibration 4 0.635 1.847 2.182 Vibration 5 0.644 1.820 2.013 Vibration 6 0.650 1.801 1.909 Vibration 7 0.654 1.790 1.856 Vibration 8 0.729 1.570 1.154 Vibration 9 0.819 1.337 0.764 Vibration 10 0.872 1.212 0.617 Vibration 11 0.914 1.121 0.526 Vibration 12 0.921 1.108 0.514 Q Log10(Q) Ln(Q) Total Bot 0.228762D-66 -66.640616 -153.445690 Total V=0 0.639690D+16 15.805969 36.394589 Vib (Bot) 0.518738D-80 -80.285052 -184.863164 Vib (Bot) 1 0.296237D+01 0.471639 1.085989 Vib (Bot) 2 0.124475D+01 0.095082 0.218935 Vib (Bot) 3 0.110609D+01 0.043790 0.100830 Vib (Bot) 4 0.102555D+01 0.010956 0.025228 Vib (Bot) 5 0.928786D+00 -0.032084 -0.073877 Vib (Bot) 6 0.872196D+00 -0.059386 -0.136741 Vib (Bot) 7 0.844103D+00 -0.073605 -0.169481 Vib (Bot) 8 0.522300D+00 -0.282080 -0.649512 Vib (Bot) 9 0.368839D+00 -0.433164 -0.997396 Vib (Bot) 10 0.312988D+00 -0.504472 -1.161590 Vib (Bot) 11 0.278474D+00 -0.555216 -1.278432 Vib (Bot) 12 0.273938D+00 -0.562347 -1.294853 Vib (V=0) 0.145055D+03 2.161533 4.977114 Vib (V=0) 1 0.350427D+01 0.544597 1.253982 Vib (V=0) 2 0.184142D+01 0.265152 0.610536 Vib (V=0) 3 0.171385D+01 0.233973 0.538742 Vib (V=0) 4 0.164094D+01 0.215093 0.495271 Vib (V=0) 5 0.155482D+01 0.191680 0.441359 Vib (V=0) 6 0.150535D+01 0.177637 0.409025 Vib (V=0) 7 0.148108D+01 0.170577 0.392769 Vib (V=0) 8 0.122305D+01 0.087443 0.201346 Vib (V=0) 9 0.112132D+01 0.049731 0.114509 Vib (V=0) 10 0.108988D+01 0.037380 0.086070 Vib (V=0) 11 0.107232D+01 0.030323 0.069822 Vib (V=0) 12 0.107012D+01 0.029434 0.067775 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598214D+06 5.776857 13.301704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000916 0.000009054 -0.000014475 2 6 -0.000026038 0.000047230 -0.000003286 3 6 0.007087403 -0.001655792 0.017850817 4 6 -0.000089642 0.000059203 -0.000007419 5 6 0.000084892 0.000002773 0.000040880 6 6 -0.004667645 -0.002021572 0.018505764 7 1 0.000001692 0.000004106 -0.000005344 8 1 0.000007879 -0.000009011 -0.000005697 9 1 -0.000008149 0.000005334 0.000004583 10 1 0.000009682 -0.000006572 -0.000001874 11 1 -0.000003390 0.000004543 -0.000014926 12 1 0.000000591 0.000001662 0.000004410 13 1 -0.000002507 0.000011676 -0.000029314 14 1 -0.000016882 -0.000038445 0.000005373 15 6 0.000008124 -0.000020606 0.000036420 16 6 0.004652715 0.001959394 -0.018540545 17 6 -0.007050507 0.001633823 -0.017831940 18 1 -0.000010340 -0.000006333 -0.000006312 19 1 -0.000007652 0.000009160 0.000019395 20 1 0.000014407 -0.000007207 0.000005006 21 1 0.000005544 -0.000000443 0.000004572 22 8 0.000012046 0.000008970 -0.000027210 23 8 -0.000001307 0.000009053 0.000011122 ------------------------------------------------------------------- Cartesian Forces: Max 0.018540545 RMS 0.004630693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019236073 RMS 0.002407514 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 --- 0.00235 0.00412 0.00582 0.01148 0.01250 Eigenvalues --- 0.01359 0.01658 0.02057 0.02197 0.02684 Eigenvalues --- 0.02864 0.02964 0.03198 0.03455 0.03659 Eigenvalues --- 0.04419 0.04512 0.04593 0.05644 0.05892 Eigenvalues --- 0.07093 0.07303 0.07623 0.07944 0.08167 Eigenvalues --- 0.08460 0.09522 0.09954 0.10033 0.10496 Eigenvalues --- 0.10644 0.11476 0.14364 0.16244 0.18148 Eigenvalues --- 0.19835 0.21892 0.24179 0.24785 0.24963 Eigenvalues --- 0.24977 0.25182 0.25819 0.26242 0.26480 Eigenvalues --- 0.26957 0.27780 0.28052 0.28715 0.29608 Eigenvalues --- 0.32509 0.33553 0.34221 0.36420 0.38638 Eigenvalues --- 0.40553 0.42067 0.48890 0.57694 0.60412 Eigenvalues --- 0.656681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 64.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038879 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70072 0.00000 0.00000 -0.00001 -0.00001 2.70072 R2 2.59002 0.00005 0.00000 -0.00008 -0.00008 2.58995 R3 2.05116 0.00000 0.00000 -0.00001 -0.00001 2.05115 R4 2.59018 -0.00009 0.00000 -0.00010 -0.00010 2.59008 R5 2.05105 0.00001 0.00000 0.00006 0.00006 2.05112 R6 2.84638 -0.00009 0.00000 0.00016 0.00016 2.84654 R7 2.06080 -0.00001 0.00000 -0.00004 -0.00004 2.06076 R8 4.15740 0.01816 0.00000 0.00000 0.00000 4.15740 R9 2.91091 -0.00011 0.00000 -0.00029 -0.00029 2.91062 R10 2.09910 0.00000 0.00000 0.00001 0.00001 2.09911 R11 2.09531 0.00046 0.00000 -0.00011 -0.00011 2.09520 R12 2.84636 0.00003 0.00000 0.00008 0.00008 2.84643 R13 2.09918 -0.00001 0.00000 -0.00008 -0.00008 2.09910 R14 2.09507 0.00003 0.00000 0.00016 0.00016 2.09523 R15 2.06070 0.00000 0.00000 0.00001 0.00001 2.06071 R16 4.16092 0.01924 0.00000 0.00000 0.00000 4.16092 R17 4.45703 0.00091 0.00000 -0.00075 -0.00075 4.45627 R18 2.07367 -0.00001 0.00000 -0.00002 -0.00002 2.07365 R19 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R20 2.74696 0.00005 0.00000 -0.00005 -0.00005 2.74691 R21 2.74700 -0.00003 0.00000 -0.00002 -0.00002 2.74698 R22 2.60620 0.00002 0.00000 0.00004 0.00004 2.60624 R23 2.02530 0.00000 0.00000 -0.00004 -0.00004 2.02526 R24 2.66906 -0.00009 0.00000 0.00001 0.00001 2.66907 R25 2.02530 0.00001 0.00000 0.00006 0.00006 2.02536 R26 2.66927 -0.00014 0.00000 0.00000 0.00000 2.66927 A1 2.06390 0.00007 0.00000 -0.00003 -0.00003 2.06388 A2 2.07662 -0.00003 0.00000 0.00001 0.00001 2.07663 A3 2.12696 -0.00003 0.00000 0.00002 0.00002 2.12698 A4 2.06370 -0.00006 0.00000 0.00006 0.00006 2.06377 A5 2.07670 0.00003 0.00000 -0.00002 -0.00002 2.07668 A6 2.12705 0.00002 0.00000 -0.00005 -0.00005 2.12700 A7 2.11747 0.00001 0.00000 0.00004 0.00004 2.11751 A8 2.11563 0.00003 0.00000 0.00010 0.00010 2.11573 A9 1.99906 -0.00002 0.00000 -0.00010 -0.00010 1.99896 A10 1.97548 0.00013 0.00000 0.00006 0.00006 1.97554 A11 1.87700 -0.00044 0.00000 -0.00013 -0.00013 1.87687 A12 1.92105 0.00056 0.00000 -0.00020 -0.00020 1.92085 A13 1.91097 0.00019 0.00000 0.00020 0.00020 1.91116 A14 1.92993 -0.00033 0.00000 -0.00001 -0.00001 1.92992 A15 1.84398 -0.00014 0.00000 0.00010 0.00010 1.84408 A16 1.97552 -0.00008 0.00000 0.00002 0.00002 1.97553 A17 1.91093 0.00009 0.00000 0.00024 0.00024 1.91117 A18 1.92999 -0.00005 0.00000 -0.00009 -0.00009 1.92991 A19 1.87685 -0.00005 0.00000 0.00010 0.00010 1.87694 A20 1.92102 0.00010 0.00000 -0.00023 -0.00023 1.92080 A21 1.84410 -0.00001 0.00000 -0.00003 -0.00003 1.84407 A22 2.11764 -0.00006 0.00000 0.00014 0.00014 2.11778 A23 2.11577 0.00000 0.00000 0.00000 0.00000 2.11577 A24 1.99913 0.00004 0.00000 -0.00010 -0.00010 1.99902 A25 1.90715 0.00335 0.00000 0.00042 0.00042 1.90757 A26 2.02340 0.00001 0.00000 -0.00005 -0.00005 2.02335 A27 1.89697 -0.00009 0.00000 0.00016 0.00016 1.89713 A28 1.89718 0.00009 0.00000 -0.00009 -0.00009 1.89709 A29 1.89034 0.00004 0.00000 -0.00010 -0.00010 1.89024 A30 1.89017 -0.00016 0.00000 0.00004 0.00004 1.89021 A31 1.85910 0.00013 0.00000 0.00005 0.00005 1.85916 A32 2.34293 0.00005 0.00000 0.00029 0.00029 2.34322 A33 1.91411 -0.00005 0.00000 -0.00004 -0.00004 1.91407 A34 1.94424 0.00001 0.00000 -0.00002 -0.00002 1.94422 A35 2.34280 0.00000 0.00000 0.00002 0.00002 2.34282 A36 1.91389 0.00016 0.00000 0.00004 0.00004 1.91393 A37 1.94410 -0.00010 0.00000 -0.00009 -0.00009 1.94401 A38 1.54571 -0.00030 0.00000 -0.00024 -0.00024 1.54547 A39 1.58840 0.00085 0.00000 -0.00021 -0.00021 1.58819 A40 1.86875 -0.00018 0.00000 -0.00005 -0.00005 1.86870 A41 1.86870 -0.00006 0.00000 -0.00001 -0.00001 1.86869 D1 -0.00020 -0.00008 0.00000 -0.00005 -0.00005 -0.00025 D2 -2.95582 -0.00004 0.00000 0.00000 0.00000 -2.95582 D3 2.95556 -0.00003 0.00000 -0.00007 -0.00007 2.95549 D4 -0.00006 0.00001 0.00000 -0.00002 -0.00002 -0.00008 D5 -0.55397 0.00002 0.00000 0.00032 0.00032 -0.55365 D6 2.94253 0.00008 0.00000 0.00023 0.00023 2.94276 D7 2.77910 -0.00004 0.00000 0.00034 0.00034 2.77944 D8 -0.00758 0.00003 0.00000 0.00025 0.00025 -0.00734 D9 0.55465 -0.00002 0.00000 -0.00027 -0.00027 0.55438 D10 -2.94313 0.00006 0.00000 -0.00017 -0.00017 -2.94330 D11 -2.77857 -0.00006 0.00000 -0.00032 -0.00032 -2.77889 D12 0.00683 0.00002 0.00000 -0.00021 -0.00021 0.00662 D13 -0.52931 0.00014 0.00000 0.00025 0.00025 -0.52906 D14 1.58376 0.00016 0.00000 0.00044 0.00044 1.58420 D15 -2.69876 0.00004 0.00000 0.00038 0.00038 -2.69838 D16 2.94628 0.00006 0.00000 0.00012 0.00012 2.94640 D17 -1.22383 0.00008 0.00000 0.00031 0.00031 -1.22352 D18 0.77683 -0.00004 0.00000 0.00025 0.00025 0.77708 D19 0.00066 -0.00022 0.00000 0.00004 0.00004 0.00071 D20 2.09424 -0.00027 0.00000 0.00034 0.00034 2.09458 D21 -2.16398 -0.00025 0.00000 0.00040 0.00040 -2.16359 D22 -2.09311 0.00012 0.00000 0.00004 0.00004 -2.09307 D23 0.00047 0.00007 0.00000 0.00034 0.00034 0.00080 D24 2.02543 0.00009 0.00000 0.00039 0.00039 2.02582 D25 2.16527 0.00037 0.00000 -0.00019 -0.00019 2.16508 D26 -2.02434 0.00032 0.00000 0.00011 0.00011 -2.02423 D27 0.00062 0.00033 0.00000 0.00016 0.00016 0.00079 D28 0.75334 0.00107 0.00000 0.00023 0.00023 0.75356 D29 -1.44220 0.00073 0.00000 0.00031 0.00031 -1.44189 D30 2.77489 0.00076 0.00000 0.00002 0.00002 2.77491 D31 0.52812 0.00012 0.00000 -0.00030 -0.00030 0.52782 D32 -2.94626 0.00006 0.00000 -0.00020 -0.00020 -2.94646 D33 -1.58482 0.00009 0.00000 -0.00068 -0.00068 -1.58550 D34 1.22398 0.00003 0.00000 -0.00057 -0.00057 1.22341 D35 2.69766 0.00008 0.00000 -0.00058 -0.00058 2.69708 D36 -0.77672 0.00001 0.00000 -0.00047 -0.00047 -0.77719 D37 1.83159 0.00046 0.00000 -0.00039 -0.00039 1.83120 D38 -0.03685 0.00066 0.00000 -0.00033 -0.00033 -0.03718 D39 0.44097 -0.00048 0.00000 -0.00042 -0.00042 0.44055 D40 2.02248 0.00033 0.00000 -0.00071 -0.00071 2.02177 D41 2.65300 -0.00050 0.00000 -0.00045 -0.00045 2.65255 D42 -2.04868 0.00030 0.00000 -0.00074 -0.00074 -2.04941 D43 -1.60035 -0.00061 0.00000 -0.00043 -0.00043 -1.60078 D44 -0.01884 0.00019 0.00000 -0.00072 -0.00072 -0.01956 D45 -2.02233 -0.00016 0.00000 0.00036 0.00036 -2.02196 D46 2.04879 -0.00012 0.00000 0.00046 0.00046 2.04926 D47 0.01885 -0.00015 0.00000 0.00054 0.00054 0.01939 D48 0.00143 -0.00006 0.00000 0.00039 0.00039 0.00182 D49 2.66577 0.00010 0.00000 0.00029 0.00029 2.66606 D50 -2.66432 -0.00008 0.00000 -0.00021 -0.00021 -2.66453 D51 0.00002 0.00008 0.00000 -0.00031 -0.00031 -0.00029 D52 -0.01198 0.00005 0.00000 -0.00015 -0.00015 -0.01214 D53 -2.79336 0.00002 0.00000 -0.00070 -0.00070 -2.79406 D54 1.56191 -0.00023 0.00000 0.00032 0.00032 1.56224 D55 0.01196 -0.00017 0.00000 0.00064 0.00064 0.01260 D56 -1.94096 -0.00010 0.00000 0.00027 0.00027 -1.94069 D57 2.79227 -0.00004 0.00000 0.00059 0.00059 2.79286 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001653 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-9.511141D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4292 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3706 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3707 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5062 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0905 -DE/DX = 0.0 ! ! R8 R(3,17) 2.2 -DE/DX = 0.0182 ! ! R9 R(4,5) 1.5404 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.1108 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1088 -DE/DX = 0.0005 ! ! R12 R(5,6) 1.5062 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1108 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1087 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0905 -DE/DX = 0.0 ! ! R16 R(6,16) 2.2019 -DE/DX = 0.0192 ! ! R17 R(14,22) 2.3586 -DE/DX = 0.0009 ! ! R18 R(15,18) 1.0973 -DE/DX = 0.0 ! ! R19 R(15,21) 1.0982 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4536 -DE/DX = 0.0001 ! ! R21 R(15,23) 1.4536 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3791 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0717 -DE/DX = 0.0 ! ! R24 R(16,23) 1.4124 -DE/DX = -0.0001 ! ! R25 R(17,20) 1.0717 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4125 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.253 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 118.9818 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.8657 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2416 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 118.9863 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.8712 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.3222 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.2168 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.5375 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.1866 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 107.5443 -DE/DX = -0.0004 ! ! A12 A(3,4,14) 110.068 -DE/DX = 0.0006 ! ! A13 A(5,4,10) 109.4903 -DE/DX = 0.0002 ! ! A14 A(5,4,14) 110.5768 -DE/DX = -0.0003 ! ! A15 A(10,4,14) 105.6525 -DE/DX = -0.0001 ! ! A16 A(4,5,6) 113.1889 -DE/DX = -0.0001 ! ! A17 A(4,5,11) 109.4882 -DE/DX = 0.0001 ! ! A18 A(4,5,13) 110.5803 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.5354 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.0665 -DE/DX = 0.0001 ! ! A21 A(11,5,13) 105.6592 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3317 -DE/DX = -0.0001 ! ! A23 A(1,6,12) 121.2246 -DE/DX = 0.0 ! ! A24 A(5,6,12) 114.5416 -DE/DX = 0.0 ! ! A25 A(4,14,22) 109.2716 -DE/DX = 0.0034 ! ! A26 A(18,15,21) 115.9324 -DE/DX = 0.0 ! ! A27 A(18,15,22) 108.6884 -DE/DX = -0.0001 ! ! A28 A(18,15,23) 108.7003 -DE/DX = 0.0001 ! ! A29 A(21,15,22) 108.3085 -DE/DX = 0.0 ! ! A30 A(21,15,23) 108.299 -DE/DX = -0.0002 ! ! A31 A(22,15,23) 106.5188 -DE/DX = 0.0001 ! ! A32 A(17,16,19) 134.24 -DE/DX = 0.0 ! ! A33 A(17,16,23) 109.6707 -DE/DX = 0.0 ! ! A34 A(19,16,23) 111.3968 -DE/DX = 0.0 ! ! A35 A(16,17,20) 134.2323 -DE/DX = 0.0 ! ! A36 A(16,17,22) 109.6578 -DE/DX = 0.0002 ! ! A37 A(20,17,22) 111.3889 -DE/DX = -0.0001 ! ! A38 A(14,22,15) 88.5625 -DE/DX = -0.0003 ! ! A39 A(14,22,17) 91.0085 -DE/DX = 0.0009 ! ! A40 A(15,22,17) 107.0717 -DE/DX = -0.0002 ! ! A41 A(15,23,16) 107.0686 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.0115 -DE/DX = -0.0001 ! ! D2 D(6,1,2,8) -169.356 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.3408 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0037 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -31.7404 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 168.5944 -DE/DX = 0.0001 ! ! D7 D(7,1,6,5) 159.2307 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.4345 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 31.779 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -168.6291 -DE/DX = 0.0001 ! ! D11 D(8,2,3,4) -159.2003 -DE/DX = -0.0001 ! ! D12 D(8,2,3,9) 0.3916 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.3272 -DE/DX = 0.0001 ! ! D14 D(2,3,4,10) 90.7429 -DE/DX = 0.0002 ! ! D15 D(2,3,4,14) -154.6276 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 168.8094 -DE/DX = 0.0001 ! ! D17 D(9,3,4,10) -70.1204 -DE/DX = 0.0001 ! ! D18 D(9,3,4,14) 44.509 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0381 -DE/DX = -0.0002 ! ! D20 D(3,4,5,11) 119.9911 -DE/DX = -0.0003 ! ! D21 D(3,4,5,13) -123.9871 -DE/DX = -0.0003 ! ! D22 D(10,4,5,6) -119.9263 -DE/DX = 0.0001 ! ! D23 D(10,4,5,11) 0.0267 -DE/DX = 0.0001 ! ! D24 D(10,4,5,13) 116.0485 -DE/DX = 0.0001 ! ! D25 D(14,4,5,6) 124.0608 -DE/DX = 0.0004 ! ! D26 D(14,4,5,11) -115.9862 -DE/DX = 0.0003 ! ! D27 D(14,4,5,13) 0.0356 -DE/DX = 0.0003 ! ! D28 D(3,4,14,22) 43.1631 -DE/DX = 0.0011 ! ! D29 D(5,4,14,22) -82.6318 -DE/DX = 0.0007 ! ! D30 D(10,4,14,22) 158.9895 -DE/DX = 0.0008 ! ! D31 D(4,5,6,1) 30.2589 -DE/DX = 0.0001 ! ! D32 D(4,5,6,12) -168.8084 -DE/DX = 0.0001 ! ! D33 D(11,5,6,1) -90.8038 -DE/DX = 0.0001 ! ! D34 D(11,5,6,12) 70.1289 -DE/DX = 0.0 ! ! D35 D(13,5,6,1) 154.5645 -DE/DX = 0.0001 ! ! D36 D(13,5,6,12) -44.5028 -DE/DX = 0.0 ! ! D37 D(4,14,22,15) 104.9423 -DE/DX = 0.0005 ! ! D38 D(4,14,22,17) -2.1112 -DE/DX = 0.0007 ! ! D39 D(18,15,22,14) 25.2656 -DE/DX = -0.0005 ! ! D40 D(18,15,22,17) 115.8793 -DE/DX = 0.0003 ! ! D41 D(21,15,22,14) 152.0058 -DE/DX = -0.0005 ! ! D42 D(21,15,22,17) -117.3804 -DE/DX = 0.0003 ! ! D43 D(23,15,22,14) -91.6933 -DE/DX = -0.0006 ! ! D44 D(23,15,22,17) -1.0795 -DE/DX = 0.0002 ! ! D45 D(18,15,23,16) -115.8709 -DE/DX = -0.0002 ! ! D46 D(21,15,23,16) 117.3873 -DE/DX = -0.0001 ! ! D47 D(22,15,23,16) 1.0801 -DE/DX = -0.0001 ! ! D48 D(19,16,17,20) 0.0817 -DE/DX = -0.0001 ! ! D49 D(19,16,17,22) 152.7371 -DE/DX = 0.0001 ! ! D50 D(23,16,17,20) -152.6544 -DE/DX = -0.0001 ! ! D51 D(23,16,17,22) 0.001 -DE/DX = 0.0001 ! ! D52 D(17,16,23,15) -0.6867 -DE/DX = 0.0 ! ! D53 D(19,16,23,15) -160.0476 -DE/DX = 0.0 ! ! D54 D(16,17,22,14) 89.491 -DE/DX = -0.0002 ! ! D55 D(16,17,22,15) 0.6852 -DE/DX = -0.0002 ! ! D56 D(20,17,22,14) -111.2087 -DE/DX = -0.0001 ! ! D57 D(20,17,22,15) 159.9854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 cersise2_TS_minimum_exo_opt_pm6_trial1||0,1|C,0.6039786335,0.488284622 5,-0.6594575977|C,2.0295800765,0.5368767958,-0.7477773874|C,2.62336262 07,1.7478155082,-0.9922473461|C,2.0158970072,3.0326916734,-0.493416752 5|C,0.4793224243,2.9803844181,-0.39856466|C,-0.0963566912,1.6549560739 ,-0.8234800445|H,0.1107910106,-0.4784632996,-0.6417621795|H,2.58566622 03,-0.3940169005,-0.7950252124|H,3.6806153481,1.817007297,-1.250467295 3|H,2.4425299927,3.2367128615,0.5116832959|H,0.1665680705,3.159726064, 0.6521415144|H,-1.179504009,1.6511240408,-0.9496096385|H,0.0242071099, 3.8000451639,-0.9903099185|H,2.3382777196,3.8793192295,-1.132723419|C, 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:05:13 2017.