Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4140. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transi tion State Diels-Alder Endo PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.09078 0.69386 -0.74254 C 1.12416 1.35221 0.05678 C 1.1293 -1.35245 0.05415 C 2.09278 -0.68898 -0.74423 H 2.67417 1.25086 -1.47293 H 1.04488 2.43597 -0.01648 H 1.05203 -2.43608 -0.02261 H 2.67774 -1.24242 -1.47611 C 0.81951 -0.78111 1.42746 H 1.58177 -1.14562 2.12959 H -0.13434 -1.18679 1.78316 C 0.81733 0.7768 1.42923 H 1.57933 1.1419 2.13127 H -0.13732 1.17896 1.78674 C -0.72498 -0.71422 -0.94588 H -0.56575 -1.30488 -1.83784 C -0.72441 0.71688 -0.94272 H -0.56749 1.31031 -1.83335 O -1.82487 1.14278 -0.19979 O -1.825 -1.14336 -0.20496 C -2.36723 -0.00164 0.44444 H -2.09119 -0.00421 1.50833 H -3.45836 -0.00145 0.33811 Add virtual bond connecting atoms C15 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.15D+00. Add virtual bond connecting atoms H22 and H11 Dist= 4.35D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4166 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5195 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1954 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4163 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5193 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2013 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0882 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5579 calculate D2E/DX2 analytically ! ! R15 R(11,22) 2.3029 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0985 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(14,22) 2.3011 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4311 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.394 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0817 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.3944 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4209 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.421 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0991 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.8023 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4435 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.6826 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 118.3058 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.1287 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 100.5552 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 115.0158 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 101.306 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 97.5621 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.3357 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 118.1694 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 100.4356 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.0496 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 101.3439 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 97.4605 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.8254 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.6765 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.4364 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 108.1464 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.3692 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.1703 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.8824 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.3923 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 111.6295 calculate D2E/DX2 analytically ! ! A25 A(9,11,22) 120.7156 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 112.1707 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 108.1379 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 109.3663 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.3968 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6273 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.8913 calculate D2E/DX2 analytically ! ! A32 A(12,14,22) 120.766 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 95.296 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 106.774 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 109.5118 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 123.2212 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 112.7288 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 107.8783 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 106.9014 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 95.3903 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 109.4851 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.1521 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 107.8365 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 112.6821 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.2657 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.2572 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.1145 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 110.1749 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.6206 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 110.1601 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.6089 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.1108 calculate D2E/DX2 analytically ! ! A53 A(11,22,14) 61.8413 calculate D2E/DX2 analytically ! ! A54 A(11,22,21) 109.2759 calculate D2E/DX2 analytically ! ! A55 A(14,22,21) 109.2176 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -173.5932 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 40.0461 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -64.5147 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -5.3489 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -151.7095 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 103.7296 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.06 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 168.2083 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -168.275 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0066 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -37.9208 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 82.8006 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -162.3298 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) 174.6415 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -64.6372 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 50.2324 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 68.3698 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -170.9088 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -56.0392 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) 56.5135 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -70.5543 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 173.0704 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,15) 178.4607 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,18) 51.3929 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,19) -64.9823 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,15) -64.0514 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 168.8808 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,19) 52.5056 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 173.5078 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 5.2101 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -39.9342 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 151.7681 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 64.4483 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -103.8495 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -82.9139 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 162.2209 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 37.8072 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 64.7135 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -50.1517 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -174.5653 calculate D2E/DX2 analytically ! ! D41 D(15,3,9,10) 170.9842 calculate D2E/DX2 analytically ! ! D42 D(15,3,9,11) 56.119 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,12) -68.2947 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 70.5602 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) -56.4972 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -173.0475 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -51.3902 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,17) -178.4476 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,20) 65.0021 calculate D2E/DX2 analytically ! ! D50 D(9,3,15,16) -168.8933 calculate D2E/DX2 analytically ! ! D51 D(9,3,15,17) 64.0493 calculate D2E/DX2 analytically ! ! D52 D(9,3,15,20) -52.501 calculate D2E/DX2 analytically ! ! D53 D(3,9,11,22) -96.3067 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,22) 147.3813 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,22) 28.4224 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) 0.0582 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -119.9328 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 123.2035 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) 120.0565 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0656 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.7982 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) -123.0921 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.9169 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0531 calculate D2E/DX2 analytically ! ! D65 D(9,11,22,14) -31.0886 calculate D2E/DX2 analytically ! ! D66 D(9,11,22,21) 70.9354 calculate D2E/DX2 analytically ! ! D67 D(2,12,14,22) 96.179 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,22) -28.5471 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,22) -147.5156 calculate D2E/DX2 analytically ! ! D70 D(12,14,22,11) 31.1461 calculate D2E/DX2 analytically ! ! D71 D(12,14,22,21) -70.9731 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) -0.0003 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) 108.4053 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) -117.6452 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -108.2188 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.1868 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) 134.1363 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,2) 117.6307 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) -133.9637 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) -0.0142 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) 105.9715 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) -149.2782 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) -9.8787 calculate D2E/DX2 analytically ! ! D84 D(2,17,19,21) -106.0612 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) 9.9029 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) 149.1131 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) -15.9812 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 103.8419 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -134.834 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) 15.971 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -103.8616 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 134.8314 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,11) -91.9089 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,14) -25.9593 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,11) 26.0526 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,14) 92.0022 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,11) 147.0597 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,14) -146.9907 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090781 0.693858 -0.742538 2 6 0 1.124157 1.352206 0.056776 3 6 0 1.129299 -1.352450 0.054149 4 6 0 2.092779 -0.688983 -0.744230 5 1 0 2.674169 1.250858 -1.472933 6 1 0 1.044877 2.435967 -0.016479 7 1 0 1.052030 -2.436080 -0.022613 8 1 0 2.677735 -1.242416 -1.476111 9 6 0 0.819508 -0.781112 1.427457 10 1 0 1.581772 -1.145616 2.129585 11 1 0 -0.134344 -1.186793 1.783159 12 6 0 0.817331 0.776804 1.429233 13 1 0 1.579328 1.141904 2.131274 14 1 0 -0.137319 1.178960 1.786741 15 6 0 -0.724976 -0.714216 -0.945879 16 1 0 -0.565754 -1.304884 -1.837839 17 6 0 -0.724410 0.716881 -0.942720 18 1 0 -0.567489 1.310310 -1.833349 19 8 0 -1.824865 1.142783 -0.199790 20 8 0 -1.824999 -1.143364 -0.204958 21 6 0 -2.367225 -0.001641 0.444437 22 1 0 -2.091194 -0.004207 1.508327 23 1 0 -3.458355 -0.001448 0.338106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416576 0.000000 3 C 2.397193 2.704662 0.000000 4 C 1.382843 2.397142 1.416295 0.000000 5 H 1.088149 2.180096 3.390548 2.152209 0.000000 6 H 2.157781 1.089123 3.790016 3.375357 2.486028 7 H 3.375471 3.789804 1.089090 2.157832 4.281153 8 H 2.152162 3.390488 2.179784 1.088169 2.493279 9 C 2.915570 2.553943 1.519333 2.519113 3.997616 10 H 3.448455 3.277966 2.134232 2.954396 4.462573 11 H 3.855798 3.318243 2.147955 3.405229 4.942876 12 C 2.518957 1.519496 2.553802 2.915346 3.477807 13 H 2.953155 2.134233 3.277007 3.447362 3.768402 14 H 3.405438 2.148049 3.318770 3.855952 4.305242 15 C 3.154759 2.948679 2.201303 2.825074 3.961501 16 H 3.500262 3.674982 2.540686 2.939917 4.142713 17 C 2.822393 2.195411 2.951629 3.154743 3.480890 18 H 2.938755 2.536926 3.678591 3.501482 3.262174 19 O 3.978491 2.967560 3.875275 4.358866 4.676952 20 O 4.358636 3.872195 2.973000 3.980736 5.251911 21 C 4.665452 3.764695 3.768646 4.666584 5.537212 22 H 4.800271 3.779595 3.782059 4.800892 5.759495 23 H 5.695977 4.786538 4.790867 5.697301 6.515826 6 7 8 9 10 6 H 0.000000 7 H 4.872056 0.000000 8 H 4.281034 2.486042 0.000000 9 C 3.533460 2.212620 3.478005 0.000000 10 H 4.209701 2.564738 3.769821 1.098587 0.000000 11 H 4.213508 2.495799 4.305081 1.095872 1.751217 12 C 2.212393 3.533492 3.997421 1.557919 2.184162 13 H 2.563802 4.209423 4.461469 2.184188 2.287522 14 H 2.495848 4.213885 4.943055 2.210540 2.911438 15 C 3.730927 2.641020 3.484047 2.832425 3.868549 16 H 4.461552 2.681767 3.264195 3.585449 4.514165 17 C 2.635063 3.734099 3.962063 3.200844 4.269242 18 H 2.677283 4.465092 4.144334 4.114689 5.133784 19 O 3.152990 4.595234 5.252768 3.652672 4.718891 20 O 4.591658 3.159377 4.679771 3.128805 4.129913 21 C 4.218627 4.223261 5.538921 3.424788 4.443307 22 H 4.256104 4.258831 5.760444 3.013687 3.896082 23 H 5.132818 5.138202 6.517897 4.482708 5.470045 11 12 13 14 15 11 H 0.000000 12 C 2.210580 0.000000 13 H 2.912162 1.098544 0.000000 14 H 2.365758 1.095855 1.751272 0.000000 15 C 2.831929 3.200470 4.268942 3.375895 0.000000 16 H 3.648518 4.113406 5.132446 4.414818 1.081588 17 C 3.376769 2.829614 3.864879 2.829868 1.431101 18 H 4.416137 3.584243 4.511698 3.647924 2.216103 19 O 3.495264 3.125517 4.125820 2.606804 2.283605 20 O 2.610136 3.652333 4.719097 3.494040 1.393981 21 C 2.860510 3.423039 4.441666 2.857985 2.266655 22 H 2.302890 3.012599 3.895429 2.301092 2.897204 23 H 3.813433 4.480817 5.468177 3.810667 3.102905 16 17 18 19 20 16 H 0.000000 17 C 2.216742 0.000000 18 H 2.615198 1.081666 0.000000 19 O 3.203067 1.394395 2.068230 0.000000 20 O 2.068354 2.283878 3.202109 2.286153 0.000000 21 C 3.186303 2.267007 3.185683 1.420876 1.421005 22 H 3.900712 2.897533 3.900824 2.074652 2.074580 23 H 3.847184 3.103380 3.846171 2.065644 2.065609 21 22 23 21 C 0.000000 22 H 1.099119 0.000000 23 H 1.096299 1.799598 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 2.090781 0.693858 -0.742538 2 6 0 1.124157 1.352206 0.056776 3 6 0 1.129299 -1.352450 0.054149 4 6 0 2.092779 -0.688983 -0.744230 5 1 0 2.674169 1.250858 -1.472933 6 1 0 1.044877 2.435967 -0.016479 7 1 0 1.052030 -2.436080 -0.022613 8 1 0 2.677735 -1.242416 -1.476111 9 6 0 0.819508 -0.781112 1.427457 10 1 0 1.581772 -1.145616 2.129585 11 1 0 -0.134344 -1.186793 1.783159 12 6 0 0.817331 0.776804 1.429233 13 1 0 1.579328 1.141904 2.131274 14 1 0 -0.137319 1.178960 1.786741 15 6 0 -0.724976 -0.714216 -0.945879 16 1 0 -0.565754 -1.304884 -1.837839 17 6 0 -0.724410 0.716881 -0.942720 18 1 0 -0.567489 1.310310 -1.833349 19 8 0 -1.824865 1.142783 -0.199790 20 8 0 -1.824999 -1.143364 -0.204958 21 6 0 -2.367225 -0.001641 0.444437 22 1 0 -2.091194 -0.004207 1.508327 23 1 0 -3.458355 -0.001448 0.338106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111847 1.0247646 0.9630728 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 379.4978029506 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=911009. 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) = 0.103459077772E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-08 -V/T= 1.0003 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 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= 69 RMS=1.25D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.35D-03 Max=3.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.51D-04 Max=9.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.63D-04 Max=2.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.40D-05 Max=7.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.69D-06 Max=1.08D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.69D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=4.38D-07 Max=5.62D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.34D-07 Max=1.82D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.29D-08 Max=1.77D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=3.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.18906 -1.07712 -1.07629 -0.97323 -0.95270 Alpha occ. eigenvalues -- -0.93451 -0.87167 -0.80636 -0.78242 -0.76416 Alpha occ. eigenvalues -- -0.66138 -0.64593 -0.62578 -0.60251 -0.57248 Alpha occ. eigenvalues -- -0.57045 -0.55711 -0.51988 -0.50125 -0.50044 Alpha occ. eigenvalues -- -0.49654 -0.49219 -0.46956 -0.45562 -0.44121 Alpha occ. eigenvalues -- -0.42471 -0.42267 -0.39506 -0.30613 -0.30099 Alpha virt. eigenvalues -- 0.00202 0.01008 0.06206 0.08318 0.08405 Alpha virt. eigenvalues -- 0.11742 0.14719 0.15119 0.16052 0.16601 Alpha virt. eigenvalues -- 0.17678 0.18124 0.18388 0.18447 0.18783 Alpha virt. eigenvalues -- 0.20265 0.20494 0.20803 0.21268 0.21744 Alpha virt. eigenvalues -- 0.22494 0.23066 0.23327 0.23713 0.23919 Alpha virt. eigenvalues -- 0.24002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.190476 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.084415 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085518 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.189437 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858403 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872753 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872685 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858485 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.255896 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861827 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.863989 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861771 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.996403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829910 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.996164 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830048 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.406881 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.406250 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.802406 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.886600 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869540 Mulliken charges: 1 1 C -0.190476 2 C -0.084415 3 C -0.085518 4 C -0.189437 5 H 0.141597 6 H 0.127247 7 H 0.127315 8 H 0.141515 9 C -0.255896 10 H 0.136000 11 H 0.138173 12 C -0.256143 13 H 0.136011 14 H 0.138229 15 C 0.003597 16 H 0.170090 17 C 0.003836 18 H 0.169952 19 O -0.406881 20 O -0.406250 21 C 0.197594 22 H 0.113400 23 H 0.130460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048879 2 C 0.042833 3 C 0.041796 4 C -0.047923 9 C 0.018277 12 C 0.018097 15 C 0.173687 17 C 0.173788 19 O -0.406881 20 O -0.406250 21 C 0.441454 APT charges: 1 1 C -0.190476 2 C -0.084415 3 C -0.085518 4 C -0.189437 5 H 0.141597 6 H 0.127247 7 H 0.127315 8 H 0.141515 9 C -0.255896 10 H 0.136000 11 H 0.138173 12 C -0.256143 13 H 0.136011 14 H 0.138229 15 C 0.003597 16 H 0.170090 17 C 0.003836 18 H 0.169952 19 O -0.406881 20 O -0.406250 21 C 0.197594 22 H 0.113400 23 H 0.130460 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048879 2 C 0.042833 3 C 0.041796 4 C -0.047923 9 C 0.018277 12 C 0.018097 15 C 0.173687 17 C 0.173788 19 O -0.406881 20 O -0.406250 21 C 0.441454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2843 Y= -0.0023 Z= 0.2212 Tot= 0.3602 N-N= 3.794978029506D+02 E-N=-6.827015761027D+02 KE=-3.749453815973D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.862 0.084 83.960 -7.143 0.021 46.253 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017128356 0.013544453 0.000630026 2 6 0.000481900 -0.007913815 -0.002402955 3 6 0.000552841 0.007941102 -0.002380648 4 6 -0.017035183 -0.013642303 0.000679963 5 1 0.000192344 0.000321825 0.002176037 6 1 -0.005457620 -0.001675606 -0.001414005 7 1 -0.005467114 0.001717329 -0.001402889 8 1 0.000197009 -0.000326742 0.002151079 9 6 -0.001048204 0.008554274 -0.013166430 10 1 0.003674494 -0.001187287 0.002978756 11 1 -0.005203908 0.000322775 0.001878395 12 6 -0.001028025 -0.008544595 -0.013163634 13 1 0.003678648 0.001188014 0.002995044 14 1 -0.005199255 -0.000332879 0.001894867 15 6 0.022820195 0.009983634 -0.009439395 16 1 0.004496064 -0.005887699 0.008145988 17 6 0.022865608 -0.009921585 -0.009372044 18 1 0.004481667 0.005878012 0.008095622 19 8 0.006173145 0.024209818 -0.000219542 20 8 0.006222884 -0.024190649 -0.000325892 21 6 -0.020491751 -0.000059558 0.025188586 22 1 0.004661690 0.000000989 0.002078848 23 1 -0.002439073 0.000020493 -0.005605777 ------------------------------------------------------------------- Cartesian Forces: Max 0.025188586 RMS 0.009169101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023620938 RMS 0.004582481 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13028 -0.00328 0.00110 0.00132 0.00161 Eigenvalues --- 0.00497 0.01060 0.01161 0.01190 0.01570 Eigenvalues --- 0.01603 0.01705 0.01798 0.02233 0.02284 Eigenvalues --- 0.02407 0.02483 0.02528 0.02642 0.03073 Eigenvalues --- 0.03149 0.03440 0.03720 0.03996 0.04134 Eigenvalues --- 0.04316 0.04413 0.04556 0.04840 0.05061 Eigenvalues --- 0.05333 0.05638 0.06154 0.07393 0.09110 Eigenvalues --- 0.10169 0.10179 0.10834 0.13199 0.14429 Eigenvalues --- 0.19275 0.19667 0.22996 0.23236 0.23566 Eigenvalues --- 0.24270 0.25704 0.26112 0.26269 0.26321 Eigenvalues --- 0.26522 0.26728 0.27417 0.27829 0.28836 Eigenvalues --- 0.31166 0.31694 0.32140 0.33952 0.41193 Eigenvalues --- 0.42667 0.48644 0.57723 Eigenvectors required to have negative eigenvalues: R6 R10 R20 R1 R7 1 -0.59405 -0.59215 0.17938 0.16704 0.16658 R2 D79 D77 D86 D82 1 -0.15717 0.10820 -0.10805 -0.10202 0.10161 RFO step: Lambda0=2.240647743D-03 Lambda=-2.34388691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.03318261 RMS(Int)= 0.00120044 Iteration 2 RMS(Cart)= 0.00098009 RMS(Int)= 0.00064369 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00064368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67694 -0.01596 0.00000 -0.03729 -0.03673 2.64021 R2 2.61320 0.00774 0.00000 0.02363 0.02426 2.63746 R3 2.05630 -0.00119 0.00000 -0.00068 -0.00068 2.05563 R4 2.05814 -0.00117 0.00000 -0.00259 -0.00259 2.05556 R5 2.87143 -0.00592 0.00000 -0.01547 -0.01515 2.85628 R6 4.14873 -0.02362 0.00000 0.14013 0.13937 4.28810 R7 2.67641 -0.01599 0.00000 -0.02001 -0.01997 2.65644 R8 2.05808 -0.00122 0.00000 0.00354 0.00354 2.06162 R9 2.87112 -0.00595 0.00000 -0.00455 -0.00502 2.86610 R10 4.15986 -0.02359 0.00000 -0.18529 -0.18500 3.97486 R11 2.05634 -0.00117 0.00000 -0.00326 -0.00326 2.05308 R12 2.07603 0.00485 0.00000 0.00876 0.00876 2.08479 R13 2.07090 0.00448 0.00000 0.00790 0.00787 2.07877 R14 2.94404 -0.00508 0.00000 -0.01342 -0.01348 2.93056 R15 4.35183 -0.00293 0.00000 -0.06451 -0.06470 4.28713 R16 2.07595 0.00486 0.00000 0.01035 0.01035 2.08629 R17 2.07087 0.00448 0.00000 0.00901 0.00908 2.07995 R18 4.34843 -0.00294 0.00000 0.01452 0.01481 4.36324 R19 2.04391 -0.00284 0.00000 -0.00193 -0.00193 2.04198 R20 2.70439 0.00311 0.00000 -0.02770 -0.02800 2.67639 R21 2.63424 0.01220 0.00000 0.02470 0.02458 2.65882 R22 2.04405 -0.00279 0.00000 -0.01180 -0.01180 2.03225 R23 2.63503 0.01223 0.00000 0.00132 0.00158 2.63660 R24 2.68507 0.01904 0.00000 0.02752 0.02713 2.71219 R25 2.68531 0.01904 0.00000 0.02090 0.02093 2.70624 R26 2.07703 -0.00048 0.00000 -0.00151 -0.00134 2.07570 R27 2.07170 0.00297 0.00000 0.00092 0.00092 2.07262 A1 2.05604 0.00007 0.00000 0.00276 0.00317 2.05920 A2 2.10214 -0.00086 0.00000 0.00673 0.00653 2.10867 A3 2.10631 0.00112 0.00000 -0.00799 -0.00825 2.09806 A4 2.06483 0.00110 0.00000 0.02282 0.02128 2.08611 A5 2.06173 0.00099 0.00000 0.02649 0.02431 2.08605 A6 1.75502 -0.00602 0.00000 -0.06575 -0.06488 1.69014 A7 2.00740 -0.00004 0.00000 0.00430 0.00299 2.01040 A8 1.76812 -0.00106 0.00000 0.00031 0.00065 1.76877 A9 1.70278 0.00364 0.00000 -0.02818 -0.02814 1.67464 A10 2.06535 0.00109 0.00000 0.00672 0.00696 2.07230 A11 2.06245 0.00101 0.00000 0.00450 0.00386 2.06631 A12 1.75293 -0.00601 0.00000 -0.00743 -0.00766 1.74527 A13 2.00799 -0.00004 0.00000 -0.00900 -0.00876 1.99923 A14 1.76879 -0.00104 0.00000 -0.02671 -0.02685 1.74194 A15 1.70101 0.00362 0.00000 0.03062 0.03120 1.73220 A16 2.05644 0.00004 0.00000 -0.00022 -0.00033 2.05611 A17 2.10620 0.00112 0.00000 -0.00353 -0.00349 2.10272 A18 2.10201 -0.00083 0.00000 0.00501 0.00505 2.10706 A19 1.88751 -0.00064 0.00000 -0.00143 -0.00147 1.88604 A20 1.90885 0.00069 0.00000 0.00136 0.00131 1.91017 A21 1.95774 0.00051 0.00000 0.00315 0.00307 1.96081 A22 1.84800 -0.00027 0.00000 -0.00147 -0.00145 1.84655 A23 1.90926 0.00026 0.00000 0.00035 0.00024 1.90949 A24 1.94830 -0.00061 0.00000 -0.00222 -0.00198 1.94632 A25 2.10688 0.00092 0.00000 0.01043 0.01009 2.11698 A26 1.95775 0.00049 0.00000 0.00584 0.00625 1.96400 A27 1.88736 -0.00061 0.00000 -0.00551 -0.00544 1.88192 A28 1.90880 0.00069 0.00000 0.00588 0.00563 1.91443 A29 1.90933 0.00025 0.00000 -0.00004 -0.00032 1.90901 A30 1.94826 -0.00059 0.00000 -0.00536 -0.00550 1.94277 A31 1.84815 -0.00028 0.00000 -0.00132 -0.00114 1.84701 A32 2.10776 0.00091 0.00000 -0.00445 -0.00487 2.10289 A33 1.66323 -0.00385 0.00000 -0.02228 -0.02289 1.64034 A34 1.86356 0.00047 0.00000 0.02973 0.02926 1.89282 A35 1.91134 -0.00367 0.00000 -0.02470 -0.02516 1.88618 A36 2.15062 0.00494 0.00000 0.02981 0.02970 2.18031 A37 1.96749 -0.00252 0.00000 -0.01905 -0.01946 1.94803 A38 1.88283 0.00276 0.00000 0.00089 0.00162 1.88445 A39 1.86578 0.00045 0.00000 -0.01867 -0.01891 1.84688 A40 1.66488 -0.00384 0.00000 -0.07464 -0.07252 1.59235 A41 1.91088 -0.00368 0.00000 -0.02472 -0.02428 1.88660 A42 2.14941 0.00493 0.00000 0.06811 0.06577 2.21518 A43 1.88210 0.00279 0.00000 0.01875 0.01768 1.89978 A44 1.96667 -0.00251 0.00000 0.00547 0.00076 1.96744 A45 1.87214 -0.00043 0.00000 -0.00226 -0.00180 1.87034 A46 1.87199 -0.00040 0.00000 -0.00093 -0.00146 1.87053 A47 1.86950 -0.00382 0.00000 -0.00591 -0.00623 1.86327 A48 1.92292 -0.00074 0.00000 -0.00990 -0.01011 1.91281 A49 1.91324 0.00063 0.00000 -0.00677 -0.00664 1.90660 A50 1.92266 -0.00075 0.00000 -0.00346 -0.00316 1.91949 A51 1.91304 0.00064 0.00000 -0.00410 -0.00436 1.90867 A52 1.92180 0.00384 0.00000 0.02901 0.02909 1.95089 A53 1.07933 -0.00029 0.00000 0.00105 0.00105 1.08038 A54 1.90722 -0.00260 0.00000 -0.01615 -0.01636 1.89086 A55 1.90621 -0.00261 0.00000 0.00452 0.00460 1.91081 D1 -3.02977 0.00118 0.00000 0.04616 0.04700 -2.98277 D2 0.69894 -0.00246 0.00000 -0.05043 -0.05106 0.64788 D3 -1.12599 -0.00348 0.00000 0.01358 0.01407 -1.11192 D4 -0.09336 0.00314 0.00000 0.05336 0.05406 -0.03930 D5 -2.64783 -0.00050 0.00000 -0.04323 -0.04401 -2.69184 D6 1.81042 -0.00152 0.00000 0.02077 0.02113 1.83155 D7 -0.00105 0.00001 0.00000 0.01371 0.01361 0.01257 D8 2.93579 0.00171 0.00000 0.02114 0.02105 2.95684 D9 -2.93695 -0.00172 0.00000 0.00468 0.00480 -2.93215 D10 -0.00012 -0.00001 0.00000 0.01211 0.01223 0.01212 D11 -0.66184 0.00214 0.00000 0.06039 0.06097 -0.60087 D12 1.44514 0.00235 0.00000 0.06031 0.06081 1.50595 D13 -2.83319 0.00205 0.00000 0.05886 0.05946 -2.77373 D14 3.04807 -0.00174 0.00000 -0.03887 -0.03864 3.00943 D15 -1.12813 -0.00154 0.00000 -0.03896 -0.03880 -1.16693 D16 0.87672 -0.00184 0.00000 -0.04041 -0.04015 0.83657 D17 1.19328 -0.00245 0.00000 -0.02562 -0.02548 1.16779 D18 -2.98292 -0.00224 0.00000 -0.02570 -0.02565 -3.00857 D19 -0.97807 -0.00254 0.00000 -0.02715 -0.02700 -1.00507 D20 0.98635 0.00265 0.00000 0.01314 0.01396 1.00031 D21 -1.23141 -0.00120 0.00000 -0.02165 -0.02141 -1.25281 D22 3.02065 0.00429 0.00000 0.01226 0.01257 3.03321 D23 3.11473 0.00136 0.00000 0.01467 0.01531 3.13003 D24 0.89698 -0.00249 0.00000 -0.02011 -0.02007 0.87691 D25 -1.13416 0.00300 0.00000 0.01380 0.01391 -1.12025 D26 -1.11791 0.00213 0.00000 0.01097 0.01053 -1.10738 D27 2.94753 -0.00172 0.00000 -0.02381 -0.02485 2.92268 D28 0.91640 0.00377 0.00000 0.01010 0.00913 0.92552 D29 3.02828 -0.00120 0.00000 0.01401 0.01404 3.04233 D30 0.09093 -0.00314 0.00000 0.00765 0.00764 0.09857 D31 -0.69698 0.00245 0.00000 0.01500 0.01486 -0.68212 D32 2.64885 0.00051 0.00000 0.00863 0.00846 2.65731 D33 1.12484 0.00345 0.00000 0.04817 0.04843 1.17327 D34 -1.81251 0.00151 0.00000 0.04180 0.04203 -1.77049 D35 -1.44712 -0.00236 0.00000 0.00010 0.00029 -1.44683 D36 2.83129 -0.00206 0.00000 0.00191 0.00211 2.83340 D37 0.65986 -0.00214 0.00000 0.00155 0.00152 0.66138 D38 1.12946 0.00154 0.00000 0.00602 0.00601 1.13547 D39 -0.87531 0.00183 0.00000 0.00782 0.00782 -0.86749 D40 -3.04674 0.00175 0.00000 0.00746 0.00723 -3.03951 D41 2.98424 0.00224 0.00000 -0.01073 -0.01074 2.97350 D42 0.97946 0.00254 0.00000 -0.00893 -0.00893 0.97054 D43 -1.19197 0.00245 0.00000 -0.00928 -0.00951 -1.20148 D44 1.23151 0.00119 0.00000 0.01824 0.01840 1.24991 D45 -0.98606 -0.00268 0.00000 -0.01479 -0.01406 -1.00012 D46 -3.02025 -0.00430 0.00000 -0.01939 -0.01854 -3.03879 D47 -0.89693 0.00249 0.00000 0.02276 0.02231 -0.87462 D48 -3.11450 -0.00138 0.00000 -0.01027 -0.01015 -3.12464 D49 1.13450 -0.00300 0.00000 -0.01488 -0.01463 1.11987 D50 -2.94774 0.00173 0.00000 0.02994 0.02962 -2.91812 D51 1.11787 -0.00214 0.00000 -0.00309 -0.00284 1.11503 D52 -0.91632 -0.00376 0.00000 -0.00770 -0.00732 -0.92363 D53 -1.68087 -0.00099 0.00000 0.03065 0.03090 -1.64997 D54 2.57229 -0.00045 0.00000 0.03244 0.03274 2.60503 D55 0.49606 -0.00026 0.00000 0.03413 0.03441 0.53047 D56 0.00102 0.00001 0.00000 -0.03871 -0.03834 -0.03733 D57 -2.09322 0.00030 0.00000 -0.03552 -0.03530 -2.12852 D58 2.15031 0.00083 0.00000 -0.03068 -0.03045 2.11985 D59 2.09538 -0.00029 0.00000 -0.03825 -0.03805 2.05733 D60 0.00114 0.00000 0.00000 -0.03506 -0.03501 -0.03387 D61 -2.03851 0.00053 0.00000 -0.03022 -0.03016 -2.06868 D62 -2.14836 -0.00082 0.00000 -0.04116 -0.04086 -2.18922 D63 2.04058 -0.00053 0.00000 -0.03797 -0.03782 2.00277 D64 0.00093 0.00000 0.00000 -0.03313 -0.03297 -0.03204 D65 -0.54260 0.00020 0.00000 -0.01633 -0.01632 -0.55892 D66 1.23806 -0.00167 0.00000 -0.00319 -0.00302 1.23503 D67 1.67864 0.00097 0.00000 0.04100 0.04120 1.71984 D68 -0.49824 0.00026 0.00000 0.03298 0.03295 -0.46529 D69 -2.57463 0.00044 0.00000 0.03675 0.03700 -2.53764 D70 0.54360 -0.00020 0.00000 -0.01284 -0.01287 0.53074 D71 -1.23871 0.00166 0.00000 0.00777 0.00805 -1.23066 D72 0.00000 0.00000 0.00000 -0.00355 -0.00313 -0.00314 D73 1.89203 -0.00203 0.00000 -0.07944 -0.08108 1.81095 D74 -2.05330 0.00264 0.00000 0.02550 0.02620 -2.02710 D75 -1.88877 0.00204 0.00000 -0.01373 -0.01330 -1.90208 D76 0.00326 0.00001 0.00000 -0.08962 -0.09125 -0.08799 D77 2.34112 0.00468 0.00000 0.01533 0.01602 2.35714 D78 2.05304 -0.00264 0.00000 -0.01642 -0.01640 2.03664 D79 -2.33811 -0.00467 0.00000 -0.09231 -0.09435 -2.43246 D80 -0.00025 0.00000 0.00000 0.01264 0.01293 0.01268 D81 1.84955 0.00150 0.00000 0.03111 0.03050 1.88005 D82 -2.60540 -0.00619 0.00000 -0.01736 -0.01752 -2.62291 D83 -0.17242 0.00138 0.00000 0.00845 0.00839 -0.16403 D84 -1.85112 -0.00149 0.00000 -0.00423 -0.00368 -1.85480 D85 0.17284 -0.00138 0.00000 -0.02917 -0.02938 0.14346 D86 2.60251 0.00619 0.00000 0.09454 0.09294 2.69545 D87 -0.27892 0.00326 0.00000 0.03698 0.03666 -0.24227 D88 1.81238 -0.00036 0.00000 0.02366 0.02360 1.83599 D89 -2.35330 0.00435 0.00000 0.04900 0.04895 -2.30435 D90 0.27875 -0.00325 0.00000 -0.02890 -0.02874 0.25001 D91 -1.81273 0.00035 0.00000 -0.01145 -0.01117 -1.82390 D92 2.35325 -0.00435 0.00000 -0.04264 -0.04253 2.31072 D93 -1.60411 0.00354 0.00000 -0.00625 -0.00599 -1.61010 D94 -0.45307 0.00205 0.00000 -0.00772 -0.00766 -0.46074 D95 0.45470 -0.00206 0.00000 -0.02167 -0.02156 0.43314 D96 1.60574 -0.00355 0.00000 -0.02314 -0.02323 1.58251 D97 2.56668 0.00074 0.00000 -0.01021 -0.00995 2.55673 D98 -2.56547 -0.00075 0.00000 -0.01169 -0.01162 -2.57709 Item Value Threshold Converged? Maximum Force 0.023621 0.000450 NO RMS Force 0.004582 0.000300 NO Maximum Displacement 0.154523 0.001800 NO RMS Displacement 0.033530 0.001200 NO Predicted change in Energy=-8.555206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075536 0.709466 -0.744808 2 6 0 1.172110 1.376656 0.086258 3 6 0 1.081879 -1.328485 0.038677 4 6 0 2.038035 -0.685544 -0.766593 5 1 0 2.656207 1.253052 -1.486849 6 1 0 1.075508 2.457734 0.014516 7 1 0 0.975555 -2.411627 -0.036807 8 1 0 2.595965 -1.240138 -1.515923 9 6 0 0.802595 -0.762531 1.417809 10 1 0 1.571922 -1.148260 2.108062 11 1 0 -0.155900 -1.155625 1.787738 12 6 0 0.825977 0.787984 1.434676 13 1 0 1.583067 1.135065 2.159388 14 1 0 -0.133791 1.198772 1.783313 15 6 0 -0.681554 -0.726563 -0.937183 16 1 0 -0.509789 -1.356651 -1.798062 17 6 0 -0.718743 0.688999 -0.962982 18 1 0 -0.511015 1.325460 -1.804587 19 8 0 -1.812599 1.124905 -0.214560 20 8 0 -1.776502 -1.175790 -0.176328 21 6 0 -2.357986 -0.025554 0.447926 22 1 0 -2.088560 0.000159 1.512471 23 1 0 -3.445082 -0.044164 0.303652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397138 0.000000 3 C 2.398842 2.707064 0.000000 4 C 1.395683 2.393711 1.405726 0.000000 5 H 1.087791 2.166215 3.386749 2.158485 0.000000 6 H 2.152457 1.087753 3.786301 3.378873 2.490776 7 H 3.384146 3.795374 1.090963 2.154255 4.284516 8 H 2.160190 3.382597 2.171875 1.086442 2.494087 9 C 2.909307 2.546702 1.516676 2.510747 3.991928 10 H 3.441459 3.259255 2.134239 2.948730 4.457057 11 H 3.856379 3.327324 2.149695 3.399842 4.942933 12 C 2.513506 1.511480 2.548281 2.913065 3.478697 13 H 2.976241 2.127232 3.289024 3.476057 3.802708 14 H 3.392926 2.148724 3.302823 3.843110 4.298953 15 C 3.114600 2.984465 2.103404 2.725243 3.919395 16 H 3.473052 3.721615 2.430600 2.829439 4.114722 17 C 2.802859 2.269164 2.883714 3.086708 3.461630 18 H 2.862312 2.531962 3.602550 3.408699 3.183944 19 O 3.946055 3.010375 3.802796 4.290670 4.648157 20 O 4.326148 3.908739 2.870521 3.890944 5.221652 21 C 4.649622 3.815570 3.701052 4.608215 5.524520 22 H 4.789376 3.815861 3.740194 4.763728 5.751389 23 H 5.669608 4.835747 4.713074 5.623288 6.489560 6 7 8 9 10 6 H 0.000000 7 H 4.870656 0.000000 8 H 4.281155 2.487146 0.000000 9 C 3.523325 2.205751 3.471464 0.000000 10 H 4.199113 2.559729 3.767011 1.103222 0.000000 11 H 4.209161 2.487307 4.300473 1.100037 1.757279 12 C 2.206169 3.524932 3.994016 1.550783 2.181495 13 H 2.570514 4.215609 4.491710 2.181730 2.283928 14 H 2.485162 4.192669 4.927962 2.203889 2.919500 15 C 3.759354 2.529056 3.367614 2.783878 3.811757 16 H 4.510891 2.534016 3.120719 3.523798 4.431112 17 C 2.702455 3.652715 3.874868 3.176409 4.248997 18 H 2.666128 4.393263 4.039672 4.058216 5.076095 19 O 3.189055 4.506934 5.169372 3.614732 4.692210 20 O 4.623081 3.020029 4.573524 3.060032 4.053534 21 C 4.259512 4.128051 5.465669 3.387194 4.411428 22 H 4.277250 4.195924 5.714392 2.991561 3.882360 23 H 5.174826 5.026214 6.421484 4.449737 5.444745 11 12 13 14 15 11 H 0.000000 12 C 2.205980 0.000000 13 H 2.899894 1.104019 0.000000 14 H 2.354505 1.100660 1.758719 0.000000 15 C 2.808130 3.192525 4.264143 3.377582 0.000000 16 H 3.608824 4.102965 5.123485 4.415633 1.080568 17 C 3.359448 2.853896 3.904677 2.853800 1.416286 18 H 4.380261 3.545315 4.487152 3.609900 2.234340 19 O 3.457552 3.129789 4.143221 2.610622 2.286784 20 O 2.546431 3.636570 4.699183 3.489590 1.406989 21 C 2.814487 3.431201 4.450622 2.868671 2.284812 22 H 2.268652 3.020141 3.897096 2.308928 2.916950 23 H 3.775788 4.495957 5.487861 3.833919 3.105226 16 17 18 19 20 16 H 0.000000 17 C 2.219393 0.000000 18 H 2.682120 1.075422 0.000000 19 O 3.219148 1.395231 2.064589 0.000000 20 O 2.065743 2.283663 3.241749 2.301296 0.000000 21 C 3.198767 2.277798 3.210974 1.435232 1.432082 22 H 3.910637 2.911832 3.904862 2.079386 2.081412 23 H 3.841323 3.094319 3.863844 2.073709 2.072466 21 22 23 21 C 0.000000 22 H 1.098412 0.000000 23 H 1.096786 1.817514 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 2.093192 0.614785 -0.769955 2 6 0 1.203722 1.350617 0.017058 3 6 0 1.042236 -1.349691 0.119299 4 6 0 2.018928 -0.777815 -0.714426 5 1 0 2.691603 1.100828 -1.537389 6 1 0 1.136083 2.428173 -0.115251 7 1 0 0.907678 -2.432208 0.103450 8 1 0 2.565608 -1.387683 -1.428259 9 6 0 0.771363 -0.700678 1.463068 10 1 0 1.526885 -1.067321 2.178512 11 1 0 -0.198962 -1.047372 1.848235 12 6 0 0.835648 0.847228 1.393900 13 1 0 1.598145 1.214244 2.102951 14 1 0 -0.114595 1.301739 1.713131 15 6 0 -0.699940 -0.757202 -0.899567 16 1 0 -0.540744 -1.438545 -1.723008 17 6 0 -0.699568 0.655213 -1.004217 18 1 0 -0.471029 1.238152 -1.878566 19 8 0 -1.785113 1.160570 -0.288065 20 8 0 -1.810040 -1.134578 -0.121825 21 6 0 -2.363914 0.063450 0.433882 22 1 0 -2.099040 0.141383 1.497027 23 1 0 -3.450414 0.065241 0.284034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9045468 1.0430882 0.9793375 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 380.4971328490 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999514 0.029037 0.002210 0.011084 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.198939444789E-02 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010079708 0.006163055 -0.001279358 2 6 0.001648132 -0.003219607 -0.000009703 3 6 0.000969973 0.002764431 -0.000231123 4 6 -0.009354697 -0.006288654 -0.000891407 5 1 0.000292710 0.000060236 0.001259884 6 1 -0.004239383 -0.000898525 -0.001181895 7 1 -0.003859357 0.000904737 -0.000889242 8 1 0.000248382 -0.000058990 0.001220301 9 6 -0.001265301 0.005347414 -0.007784128 10 1 0.002225197 -0.000814618 0.001605066 11 1 -0.003430610 0.000599898 0.001501860 12 6 -0.001567162 -0.005100495 -0.007702760 13 1 0.001928821 0.000616192 0.002004892 14 1 -0.003330741 -0.000370175 0.000952726 15 6 0.012568967 0.005332583 -0.006981626 16 1 0.002962146 -0.004237387 0.005321125 17 6 0.010910460 -0.005851696 -0.007716407 18 1 0.004181057 0.004639976 0.006159894 19 8 0.004690172 0.014667597 0.001300889 20 8 0.004996925 -0.013984073 0.001376274 21 6 -0.012804731 -0.000134117 0.014956344 22 1 0.003375133 -0.000032545 0.001342015 23 1 -0.001066385 -0.000105238 -0.004333620 ------------------------------------------------------------------- Cartesian Forces: Max 0.014956344 RMS 0.005402830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014432867 RMS 0.002729663 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.12939 -0.00201 0.00110 0.00132 0.00163 Eigenvalues --- 0.00494 0.01060 0.01162 0.01189 0.01574 Eigenvalues --- 0.01608 0.01701 0.01798 0.02232 0.02285 Eigenvalues --- 0.02412 0.02490 0.02529 0.02639 0.03072 Eigenvalues --- 0.03155 0.03438 0.03719 0.03992 0.04131 Eigenvalues --- 0.04310 0.04428 0.04562 0.04838 0.05069 Eigenvalues --- 0.05333 0.05635 0.06154 0.07385 0.09105 Eigenvalues --- 0.10176 0.10177 0.10829 0.13191 0.14435 Eigenvalues --- 0.19275 0.19665 0.22993 0.23239 0.23564 Eigenvalues --- 0.24269 0.25702 0.26114 0.26269 0.26320 Eigenvalues --- 0.26522 0.26728 0.27416 0.27832 0.28863 Eigenvalues --- 0.31162 0.31758 0.32133 0.33965 0.41260 Eigenvalues --- 0.42661 0.48627 0.57765 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R7 R1 1 -0.60401 -0.58564 0.17825 0.16473 0.16470 R2 D77 D79 D82 D86 1 -0.15784 -0.11000 0.10912 0.10076 -0.09744 RFO step: Lambda0=8.793303934D-04 Lambda=-1.19425565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.03247073 RMS(Int)= 0.00110767 Iteration 2 RMS(Cart)= 0.00090395 RMS(Int)= 0.00060708 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00060708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64021 -0.00725 0.00000 -0.00750 -0.00743 2.63278 R2 2.63746 0.00405 0.00000 0.01251 0.01315 2.65061 R3 2.05563 -0.00067 0.00000 -0.00267 -0.00267 2.05296 R4 2.05556 -0.00044 0.00000 0.00342 0.00342 2.05898 R5 2.85628 -0.00299 0.00000 -0.00085 -0.00129 2.85499 R6 4.28810 -0.01443 0.00000 -0.19642 -0.19625 4.09185 R7 2.65644 -0.00754 0.00000 -0.02557 -0.02503 2.63141 R8 2.06162 -0.00046 0.00000 -0.00302 -0.00302 2.05860 R9 2.86610 -0.00296 0.00000 -0.01225 -0.01192 2.85419 R10 3.97486 -0.01380 0.00000 0.14245 0.14179 4.11664 R11 2.05308 -0.00068 0.00000 0.00009 0.00009 2.05317 R12 2.08479 0.00284 0.00000 0.00695 0.00695 2.09174 R13 2.07877 0.00274 0.00000 0.00667 0.00670 2.08547 R14 2.93056 -0.00288 0.00000 -0.00944 -0.00952 2.92104 R15 4.28713 -0.00215 0.00000 0.00923 0.00949 4.29663 R16 2.08629 0.00283 0.00000 0.00550 0.00550 2.09179 R17 2.07995 0.00248 0.00000 0.00509 0.00509 2.08503 R18 4.36324 -0.00214 0.00000 -0.06931 -0.06944 4.29380 R19 2.04198 -0.00130 0.00000 -0.01003 -0.01003 2.03195 R20 2.67639 0.00304 0.00000 -0.01815 -0.01843 2.65796 R21 2.65882 0.00692 0.00000 -0.00395 -0.00367 2.65515 R22 2.03225 -0.00127 0.00000 0.00051 0.00051 2.03276 R23 2.63660 0.00725 0.00000 0.02081 0.02072 2.65733 R24 2.71219 0.01128 0.00000 0.01198 0.01194 2.72413 R25 2.70624 0.01117 0.00000 0.01896 0.01852 2.72476 R26 2.07570 -0.00026 0.00000 -0.00119 -0.00105 2.07465 R27 2.07262 0.00163 0.00000 0.00068 0.00068 2.07330 A1 2.05920 0.00012 0.00000 -0.00106 -0.00104 2.05816 A2 2.10867 -0.00037 0.00000 0.00335 0.00334 2.11200 A3 2.09806 0.00048 0.00000 -0.00144 -0.00144 2.09662 A4 2.08611 0.00080 0.00000 0.00429 0.00457 2.09068 A5 2.08605 0.00068 0.00000 0.00196 0.00125 2.08730 A6 1.69014 -0.00396 0.00000 -0.00021 -0.00037 1.68977 A7 2.01040 -0.00013 0.00000 -0.00796 -0.00767 2.00273 A8 1.76877 -0.00080 0.00000 -0.02775 -0.02790 1.74087 A9 1.67464 0.00205 0.00000 0.03204 0.03254 1.70718 A10 2.07230 0.00082 0.00000 0.02043 0.01907 2.09138 A11 2.06631 0.00080 0.00000 0.02544 0.02329 2.08959 A12 1.74527 -0.00394 0.00000 -0.06035 -0.05955 1.68573 A13 1.99923 -0.00012 0.00000 0.00537 0.00415 2.00339 A14 1.74194 -0.00070 0.00000 0.00117 0.00144 1.74337 A15 1.73220 0.00211 0.00000 -0.03124 -0.03116 1.70104 A16 2.05611 -0.00016 0.00000 0.00213 0.00261 2.05872 A17 2.10272 0.00058 0.00000 -0.00625 -0.00652 2.09620 A18 2.10706 -0.00022 0.00000 0.00517 0.00492 2.11198 A19 1.88604 -0.00049 0.00000 -0.00381 -0.00378 1.88226 A20 1.91017 0.00047 0.00000 0.00567 0.00547 1.91563 A21 1.96081 0.00048 0.00000 0.00439 0.00485 1.96566 A22 1.84655 -0.00013 0.00000 -0.00146 -0.00128 1.84527 A23 1.90949 0.00014 0.00000 0.00059 0.00033 1.90982 A24 1.94632 -0.00050 0.00000 -0.00573 -0.00595 1.94038 A25 2.11698 0.00054 0.00000 -0.00234 -0.00277 2.11421 A26 1.96400 0.00036 0.00000 0.00164 0.00160 1.96560 A27 1.88192 -0.00029 0.00000 -0.00020 -0.00026 1.88167 A28 1.91443 0.00036 0.00000 0.00195 0.00193 1.91636 A29 1.90901 0.00008 0.00000 0.00065 0.00054 1.90956 A30 1.94277 -0.00033 0.00000 -0.00233 -0.00215 1.94061 A31 1.84701 -0.00021 0.00000 -0.00187 -0.00182 1.84519 A32 2.10289 0.00054 0.00000 0.01078 0.01044 2.11333 A33 1.64034 -0.00271 0.00000 -0.07085 -0.06872 1.57162 A34 1.89282 0.00012 0.00000 -0.01944 -0.01957 1.87325 A35 1.88618 -0.00236 0.00000 -0.02509 -0.02470 1.86148 A36 2.18031 0.00365 0.00000 0.06541 0.06307 2.24339 A37 1.94803 -0.00167 0.00000 0.00633 0.00203 1.95007 A38 1.88445 0.00151 0.00000 0.01589 0.01479 1.89924 A39 1.84688 0.00047 0.00000 0.03053 0.02998 1.87685 A40 1.59235 -0.00312 0.00000 -0.01352 -0.01409 1.57827 A41 1.88660 -0.00240 0.00000 -0.02522 -0.02555 1.86105 A42 2.21518 0.00364 0.00000 0.02526 0.02499 2.24017 A43 1.89978 0.00138 0.00000 -0.00265 -0.00191 1.89787 A44 1.96744 -0.00182 0.00000 -0.01944 -0.01963 1.94781 A45 1.87034 -0.00019 0.00000 0.00070 0.00014 1.87048 A46 1.87053 -0.00007 0.00000 -0.00035 0.00001 1.87054 A47 1.86327 -0.00200 0.00000 -0.00276 -0.00313 1.86014 A48 1.91281 -0.00071 0.00000 -0.00288 -0.00249 1.91031 A49 1.90660 0.00018 0.00000 -0.00489 -0.00513 1.90147 A50 1.91949 -0.00052 0.00000 -0.00884 -0.00902 1.91047 A51 1.90867 0.00006 0.00000 -0.00804 -0.00788 1.90079 A52 1.95089 0.00277 0.00000 0.02605 0.02612 1.97700 A53 1.08038 -0.00010 0.00000 0.00273 0.00270 1.08308 A54 1.89086 -0.00155 0.00000 -0.00126 -0.00120 1.88966 A55 1.91081 -0.00158 0.00000 -0.01903 -0.01926 1.89155 D1 -2.98277 0.00093 0.00000 -0.01350 -0.01360 -2.99637 D2 0.64788 -0.00209 0.00000 -0.00743 -0.00731 0.64057 D3 -1.11192 -0.00228 0.00000 -0.04531 -0.04563 -1.15755 D4 -0.03930 0.00232 0.00000 -0.00888 -0.00889 -0.04818 D5 -2.69184 -0.00070 0.00000 -0.00281 -0.00260 -2.69443 D6 1.83155 -0.00089 0.00000 -0.04068 -0.04091 1.79064 D7 0.01257 0.00017 0.00000 -0.01408 -0.01394 -0.00138 D8 2.95684 0.00126 0.00000 -0.00759 -0.00758 2.94925 D9 -2.93215 -0.00110 0.00000 -0.01924 -0.01918 -2.95133 D10 0.01212 -0.00001 0.00000 -0.01274 -0.01282 -0.00070 D11 -0.60087 0.00178 0.00000 -0.01032 -0.01031 -0.61118 D12 1.50595 0.00191 0.00000 -0.00863 -0.00881 1.49714 D13 -2.77373 0.00169 0.00000 -0.00994 -0.01010 -2.78384 D14 3.00943 -0.00135 0.00000 -0.00767 -0.00749 3.00194 D15 -1.16693 -0.00123 0.00000 -0.00598 -0.00599 -1.17292 D16 0.83657 -0.00145 0.00000 -0.00728 -0.00728 0.82929 D17 1.16779 -0.00147 0.00000 0.00904 0.00925 1.17704 D18 -3.00857 -0.00135 0.00000 0.01073 0.01075 -2.99782 D19 -1.00507 -0.00157 0.00000 0.00942 0.00945 -0.99561 D20 1.00031 0.00172 0.00000 0.01180 0.01124 1.01155 D21 -1.25281 -0.00110 0.00000 -0.01795 -0.01812 -1.27094 D22 3.03321 0.00241 0.00000 0.01210 0.01145 3.04466 D23 3.13003 0.00111 0.00000 0.00885 0.00875 3.13878 D24 0.87691 -0.00171 0.00000 -0.02091 -0.02061 0.85630 D25 -1.12025 0.00180 0.00000 0.00915 0.00896 -1.11128 D26 -1.10738 0.00137 0.00000 0.00337 0.00312 -1.10426 D27 2.92268 -0.00145 0.00000 -0.02638 -0.02623 2.89645 D28 0.92552 0.00205 0.00000 0.00367 0.00334 0.92886 D29 3.04233 -0.00086 0.00000 -0.04940 -0.05005 2.99228 D30 0.09857 -0.00205 0.00000 -0.05455 -0.05511 0.04346 D31 -0.68212 0.00181 0.00000 0.04537 0.04596 -0.63616 D32 2.65731 0.00062 0.00000 0.04021 0.04089 2.69820 D33 1.17327 0.00216 0.00000 -0.02012 -0.02045 1.15282 D34 -1.77049 0.00097 0.00000 -0.02528 -0.02551 -1.79600 D35 -1.44683 -0.00172 0.00000 -0.05920 -0.05968 -1.50651 D36 2.83340 -0.00154 0.00000 -0.05838 -0.05897 2.77443 D37 0.66138 -0.00158 0.00000 -0.05828 -0.05880 0.60258 D38 1.13547 0.00112 0.00000 0.03625 0.03615 1.17162 D39 -0.86749 0.00130 0.00000 0.03707 0.03686 -0.83063 D40 -3.03951 0.00127 0.00000 0.03717 0.03703 -3.00248 D41 2.97350 0.00139 0.00000 0.02298 0.02288 2.99638 D42 0.97054 0.00156 0.00000 0.02380 0.02360 0.99413 D43 -1.20148 0.00153 0.00000 0.02390 0.02376 -1.17772 D44 1.24991 0.00105 0.00000 0.02284 0.02267 1.27258 D45 -1.00012 -0.00174 0.00000 -0.00866 -0.00950 -1.00962 D46 -3.03879 -0.00232 0.00000 -0.00355 -0.00397 -3.04276 D47 -0.87462 0.00163 0.00000 0.01961 0.01973 -0.85489 D48 -3.12464 -0.00116 0.00000 -0.01189 -0.01244 -3.13709 D49 1.11987 -0.00174 0.00000 -0.00678 -0.00691 1.11296 D50 -2.91812 0.00137 0.00000 0.02231 0.02342 -2.89470 D51 1.11503 -0.00143 0.00000 -0.00919 -0.00875 1.10628 D52 -0.92363 -0.00201 0.00000 -0.00408 -0.00322 -0.92685 D53 -1.64997 -0.00061 0.00000 -0.04541 -0.04563 -1.69560 D54 2.60503 -0.00019 0.00000 -0.04296 -0.04320 2.56183 D55 0.53047 -0.00001 0.00000 -0.03969 -0.03963 0.49084 D56 -0.03733 0.00003 0.00000 0.04288 0.04253 0.00520 D57 -2.12852 0.00012 0.00000 0.04164 0.04145 -2.08707 D58 2.11985 0.00052 0.00000 0.04490 0.04462 2.16447 D59 2.05733 -0.00018 0.00000 0.04131 0.04111 2.09844 D60 -0.03387 -0.00010 0.00000 0.04007 0.04004 0.00617 D61 -2.06868 0.00031 0.00000 0.04333 0.04320 -2.02548 D62 -2.18922 -0.00056 0.00000 0.03649 0.03624 -2.15298 D63 2.00277 -0.00047 0.00000 0.03525 0.03517 2.03793 D64 -0.03204 -0.00007 0.00000 0.03851 0.03833 0.00629 D65 -0.55892 0.00000 0.00000 0.01677 0.01685 -0.54207 D66 1.23503 -0.00112 0.00000 -0.00401 -0.00422 1.23082 D67 1.71984 0.00068 0.00000 -0.03354 -0.03376 1.68608 D68 -0.46529 0.00019 0.00000 -0.03542 -0.03569 -0.50098 D69 -2.53764 0.00039 0.00000 -0.03383 -0.03410 -2.57174 D70 0.53074 -0.00006 0.00000 0.01567 0.01567 0.54640 D71 -1.23066 0.00102 0.00000 0.00738 0.00725 -1.22341 D72 -0.00314 0.00006 0.00000 0.00259 0.00223 -0.00090 D73 1.81095 -0.00198 0.00000 0.02235 0.02197 1.83292 D74 -2.02710 0.00194 0.00000 0.01735 0.01738 -2.00972 D75 -1.90208 0.00147 0.00000 0.07652 0.07808 -1.82400 D76 -0.08799 -0.00058 0.00000 0.09628 0.09782 0.00983 D77 2.35714 0.00335 0.00000 0.09128 0.09323 2.45037 D78 2.03664 -0.00185 0.00000 -0.02884 -0.02942 2.00722 D79 -2.43246 -0.00389 0.00000 -0.00908 -0.00968 -2.44214 D80 0.01268 0.00004 0.00000 -0.01408 -0.01427 -0.00159 D81 1.88005 0.00087 0.00000 0.00556 0.00511 1.88516 D82 -2.62291 -0.00407 0.00000 -0.08545 -0.08386 -2.70678 D83 -0.16403 0.00117 0.00000 0.03333 0.03345 -0.13059 D84 -1.85480 -0.00122 0.00000 -0.03164 -0.03111 -1.88590 D85 0.14346 -0.00122 0.00000 -0.01034 -0.01031 0.13315 D86 2.69545 0.00426 0.00000 0.00380 0.00404 2.69949 D87 -0.24227 0.00240 0.00000 0.03216 0.03201 -0.21026 D88 1.83599 0.00025 0.00000 0.01847 0.01817 1.85416 D89 -2.30435 0.00336 0.00000 0.04580 0.04569 -2.25865 D90 0.25001 -0.00239 0.00000 -0.04100 -0.04070 0.20931 D91 -1.82390 -0.00010 0.00000 -0.03115 -0.03111 -1.85501 D92 2.31072 -0.00326 0.00000 -0.05259 -0.05257 2.25815 D93 -1.61010 0.00203 0.00000 0.01936 0.01944 -1.59066 D94 -0.46074 0.00122 0.00000 0.01811 0.01806 -0.44267 D95 0.43314 -0.00112 0.00000 0.00913 0.00899 0.44214 D96 1.58251 -0.00193 0.00000 0.00788 0.00761 1.59012 D97 2.55673 0.00046 0.00000 0.01034 0.01023 2.56696 D98 -2.57709 -0.00035 0.00000 0.00909 0.00885 -2.56824 Item Value Threshold Converged? Maximum Force 0.014433 0.000450 NO RMS Force 0.002730 0.000300 NO Maximum Displacement 0.152606 0.001800 NO RMS Displacement 0.032809 0.001200 NO Predicted change in Energy=-4.683283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026993 0.703428 -0.767867 2 6 0 1.120170 1.352706 0.067074 3 6 0 1.130021 -1.355135 0.066042 4 6 0 2.031118 -0.699209 -0.768694 5 1 0 2.582132 1.250789 -1.524462 6 1 0 0.994753 2.432580 -0.005703 7 1 0 1.008008 -2.434947 -0.010308 8 1 0 2.589124 -1.242065 -1.526587 9 6 0 0.808631 -0.776016 1.423447 10 1 0 1.569544 -1.144141 2.138100 11 1 0 -0.155766 -1.176096 1.780898 12 6 0 0.806983 0.769728 1.425218 13 1 0 1.571598 1.137582 2.136088 14 1 0 -0.155706 1.167087 1.789530 15 6 0 -0.679078 -0.701043 -0.956160 16 1 0 -0.461839 -1.369249 -1.770097 17 6 0 -0.676998 0.705483 -0.952665 18 1 0 -0.465152 1.374656 -1.767798 19 8 0 -1.762361 1.156953 -0.180944 20 8 0 -1.763160 -1.154576 -0.185947 21 6 0 -2.344620 0.000221 0.452312 22 1 0 -2.085173 -0.002025 1.519068 23 1 0 -3.426387 0.000608 0.269261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393205 0.000000 3 C 2.395338 2.707859 0.000000 4 C 1.402643 2.395557 1.392480 0.000000 5 H 1.086379 2.163495 3.380705 2.162705 0.000000 6 H 2.153226 1.089565 3.790808 3.385898 2.494601 7 H 3.385502 3.790104 1.089363 2.152833 4.284294 8 H 2.162542 3.380890 2.162922 1.086491 2.492864 9 C 2.911189 2.543278 1.510371 2.511147 3.992920 10 H 3.473818 3.274955 2.128643 2.976654 4.491702 11 H 3.846200 3.310596 2.150822 3.392685 4.930645 12 C 2.510467 1.510795 2.542982 2.910246 3.476088 13 H 2.971335 2.128587 3.270125 3.467380 3.799161 14 H 3.394030 2.151550 3.314379 3.848347 4.299455 15 C 3.054638 2.915851 2.178434 2.716673 3.842929 16 H 3.390389 3.645133 2.430149 2.768862 4.023766 17 C 2.710299 2.165313 2.923906 3.056288 3.353541 18 H 2.767887 2.424971 3.655039 3.395658 3.059493 19 O 3.861265 2.899796 3.838940 4.263950 4.548458 20 O 4.260994 3.829370 2.911052 3.865683 5.143828 21 C 4.592857 3.739304 3.749577 4.596427 5.453846 22 H 4.757903 3.770650 3.778844 4.760649 5.711073 23 H 5.595439 4.747655 4.758171 5.599237 6.393958 6 7 8 9 10 6 H 0.000000 7 H 4.867547 0.000000 8 H 4.284637 2.494393 0.000000 9 C 3.517414 2.201695 3.477076 0.000000 10 H 4.209419 2.568494 3.805136 1.106902 0.000000 11 H 4.187861 2.479415 4.298631 1.103584 1.762189 12 C 2.201787 3.517256 3.992053 1.545746 2.180044 13 H 2.568471 4.205665 4.484782 2.179870 2.281725 14 H 2.479494 4.191455 4.933025 2.199912 2.905127 15 C 3.677590 2.597560 3.361433 2.807388 3.850594 16 H 4.437189 2.528442 3.063306 3.487800 4.410351 17 C 2.583476 3.686405 3.845761 3.169834 4.245102 18 H 2.521012 4.446577 4.029145 4.053636 5.073496 19 O 3.042961 4.539362 5.147957 3.594501 4.666325 20 O 4.528383 3.057707 4.554926 3.057380 4.063031 21 C 4.156628 4.169433 5.459042 3.389490 4.412723 22 H 4.211670 4.222069 5.715134 2.997050 3.878734 23 H 5.053372 5.066946 6.399662 4.457653 5.455486 11 12 13 14 15 11 H 0.000000 12 C 2.199915 0.000000 13 H 2.909132 1.106928 0.000000 14 H 2.343198 1.103353 1.761973 0.000000 15 C 2.826839 3.168991 4.243593 3.361940 0.000000 16 H 3.569392 4.049095 5.067283 4.381514 1.075261 17 C 3.359225 2.803686 3.844905 2.829216 1.406532 18 H 4.381244 3.489931 4.409635 3.576790 2.238984 19 O 3.445735 3.054706 4.060086 2.542482 2.286178 20 O 2.540209 3.592274 4.665452 3.446236 1.405046 21 C 2.817791 3.386929 4.411967 2.817992 2.291199 22 H 2.273677 2.994825 3.879612 2.272183 2.931293 23 H 3.790335 4.455244 5.455053 3.790679 3.088960 16 17 18 19 20 16 H 0.000000 17 C 2.240313 0.000000 18 H 2.743908 1.075692 0.000000 19 O 3.255528 1.406198 2.061129 0.000000 20 O 2.061324 2.286356 3.253320 2.311534 0.000000 21 C 3.218605 2.291794 3.217197 1.441550 1.441882 22 H 3.914476 2.931381 3.914487 2.082661 2.083061 23 H 3.850199 3.090161 3.847925 2.075765 2.075568 21 22 23 21 C 0.000000 22 H 1.097856 0.000000 23 H 1.097145 1.833271 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 2.027208 0.709364 -0.738939 2 6 0 1.108586 1.353890 0.086736 3 6 0 1.122610 -1.353907 0.074855 4 6 0 2.033499 -0.693250 -0.745398 5 1 0 2.591316 1.260625 -1.486008 6 1 0 0.982469 2.433864 0.016707 7 1 0 1.003261 -2.433578 -0.007456 8 1 0 2.602165 -1.232185 -1.498147 9 6 0 0.782672 -0.780799 1.430292 10 1 0 1.534773 -1.150703 2.153304 11 1 0 -0.185685 -1.183761 1.773516 12 6 0 0.778626 0.764921 1.438307 13 1 0 1.533347 1.131010 2.160569 14 1 0 -0.189337 1.159364 1.791647 15 6 0 -0.674019 -0.698341 -0.968183 16 1 0 -0.445167 -1.362903 -1.781922 17 6 0 -0.674146 0.708161 -0.958960 18 1 0 -0.452726 1.380963 -1.768543 19 8 0 -1.770164 1.154873 -0.199629 20 8 0 -1.767347 -1.156614 -0.214012 21 6 0 -2.358847 -0.005291 0.421288 22 1 0 -2.113318 -0.011497 1.491319 23 1 0 -3.438136 -0.005764 0.224155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8976886 1.0623556 0.9960455 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 381.4979319065 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999443 -0.031031 0.003076 -0.011924 Ang= -3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.258555429991E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.004788826 0.003218894 -0.001381968 2 6 0.002127349 -0.000234660 0.001244347 3 6 0.002120889 0.000209923 0.001295791 4 6 -0.004792568 -0.003182534 -0.001395134 5 1 0.000288262 0.000030214 0.000694261 6 1 -0.002849726 -0.000532034 -0.000816566 7 1 -0.002881531 0.000541394 -0.000834349 8 1 0.000293790 -0.000033484 0.000689347 9 6 -0.001172091 0.002742944 -0.004254130 10 1 0.001097910 -0.000403155 0.001028577 11 1 -0.002124285 0.000406713 0.000622864 12 6 -0.001078728 -0.002765698 -0.004240971 13 1 0.001104954 0.000414691 0.001026858 14 1 -0.002181235 -0.000398686 0.000614657 15 6 0.004358453 0.003189301 -0.005925489 16 1 0.002556632 -0.002853976 0.003661167 17 6 0.004278457 -0.003104465 -0.005824051 18 1 0.002539262 0.002833902 0.003620197 19 8 0.003559651 0.008163446 0.001933031 20 8 0.003529591 -0.008251007 0.001992470 21 6 -0.007769210 0.000016250 0.008237713 22 1 0.002170511 -0.000033023 0.000928862 23 1 -0.000387512 0.000025050 -0.002917484 ------------------------------------------------------------------- Cartesian Forces: Max 0.008251007 RMS 0.003099659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006684046 RMS 0.001484617 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.13024 -0.00076 0.00110 0.00132 0.00163 Eigenvalues --- 0.00474 0.01060 0.01117 0.01189 0.01571 Eigenvalues --- 0.01596 0.01683 0.01797 0.02231 0.02284 Eigenvalues --- 0.02414 0.02495 0.02519 0.02632 0.03071 Eigenvalues --- 0.03136 0.03436 0.03719 0.03987 0.04157 Eigenvalues --- 0.04309 0.04473 0.04619 0.04836 0.05067 Eigenvalues --- 0.05332 0.05636 0.06152 0.07386 0.09103 Eigenvalues --- 0.10173 0.10187 0.10821 0.13184 0.14429 Eigenvalues --- 0.19272 0.19657 0.22991 0.23235 0.23563 Eigenvalues --- 0.24268 0.25699 0.26117 0.26268 0.26317 Eigenvalues --- 0.26521 0.26727 0.27415 0.27837 0.28862 Eigenvalues --- 0.31147 0.31803 0.32133 0.33966 0.41297 Eigenvalues --- 0.42653 0.48600 0.57821 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R7 R1 1 -0.60131 -0.58232 0.17901 0.16367 0.16291 R2 D77 D79 D82 D86 1 -0.15939 -0.11782 0.11347 0.10181 -0.09813 RFO step: Lambda0=1.424934173D-04 Lambda=-5.21649982D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.03063972 RMS(Int)= 0.00099177 Iteration 2 RMS(Cart)= 0.00080919 RMS(Int)= 0.00059754 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00059754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 -0.00273 0.00000 -0.01244 -0.01200 2.62078 R2 2.65061 0.00280 0.00000 0.00555 0.00626 2.65687 R3 2.05296 -0.00032 0.00000 0.00043 0.00043 2.05339 R4 2.05898 -0.00014 0.00000 -0.00328 -0.00328 2.05570 R5 2.85499 -0.00132 0.00000 -0.00889 -0.00851 2.84648 R6 4.09185 -0.00662 0.00000 0.15382 0.15313 4.24498 R7 2.63141 -0.00268 0.00000 0.00543 0.00565 2.63705 R8 2.05860 -0.00016 0.00000 0.00357 0.00357 2.06217 R9 2.85419 -0.00133 0.00000 0.00181 0.00141 2.85560 R10 4.11664 -0.00668 0.00000 -0.19426 -0.19417 3.92248 R11 2.05317 -0.00031 0.00000 -0.00273 -0.00273 2.05045 R12 2.09174 0.00155 0.00000 0.00334 0.00334 2.09508 R13 2.08547 0.00150 0.00000 0.00380 0.00386 2.08933 R14 2.92104 -0.00121 0.00000 -0.00543 -0.00557 2.91547 R15 4.29663 -0.00140 0.00000 -0.07709 -0.07707 4.21956 R16 2.09179 0.00156 0.00000 0.00440 0.00440 2.09619 R17 2.08503 0.00154 0.00000 0.00535 0.00525 2.09029 R18 4.29380 -0.00141 0.00000 0.00031 0.00059 4.29440 R19 2.03195 -0.00048 0.00000 0.00333 0.00333 2.03528 R20 2.65796 0.00237 0.00000 -0.00712 -0.00739 2.65057 R21 2.65515 0.00407 0.00000 0.01885 0.01880 2.67395 R22 2.03276 -0.00048 0.00000 -0.00815 -0.00815 2.02461 R23 2.65733 0.00399 0.00000 -0.00749 -0.00720 2.65013 R24 2.72413 0.00640 0.00000 0.01494 0.01440 2.73853 R25 2.72476 0.00640 0.00000 0.00670 0.00653 2.73129 R26 2.07465 -0.00021 0.00000 -0.00075 -0.00062 2.07403 R27 2.07330 0.00087 0.00000 0.00091 0.00091 2.07421 A1 2.05816 -0.00013 0.00000 0.00419 0.00465 2.06281 A2 2.11200 -0.00005 0.00000 0.00182 0.00155 2.11355 A3 2.09662 0.00029 0.00000 -0.00395 -0.00421 2.09241 A4 2.09068 0.00050 0.00000 0.01595 0.01503 2.10571 A5 2.08730 0.00040 0.00000 0.01864 0.01643 2.10373 A6 1.68977 -0.00206 0.00000 -0.04741 -0.04677 1.64299 A7 2.00273 -0.00005 0.00000 0.00573 0.00473 2.00746 A8 1.74087 -0.00058 0.00000 0.00239 0.00243 1.74329 A9 1.70718 0.00094 0.00000 -0.03899 -0.03880 1.66838 A10 2.09138 0.00051 0.00000 0.00189 0.00223 2.09361 A11 2.08959 0.00038 0.00000 -0.00527 -0.00626 2.08333 A12 1.68573 -0.00207 0.00000 0.01497 0.01506 1.70079 A13 2.00339 -0.00005 0.00000 -0.00620 -0.00593 1.99745 A14 1.74337 -0.00059 0.00000 -0.02635 -0.02656 1.71681 A15 1.70104 0.00094 0.00000 0.03164 0.03209 1.73312 A16 2.05872 -0.00010 0.00000 -0.00222 -0.00196 2.05676 A17 2.09620 0.00028 0.00000 0.00175 0.00162 2.09782 A18 2.11198 -0.00006 0.00000 0.00153 0.00140 2.11338 A19 1.88226 -0.00031 0.00000 -0.00065 -0.00069 1.88157 A20 1.91563 0.00032 0.00000 0.00302 0.00300 1.91864 A21 1.96566 0.00036 0.00000 0.00150 0.00153 1.96719 A22 1.84527 -0.00012 0.00000 -0.00092 -0.00085 1.84442 A23 1.90982 0.00009 0.00000 0.00124 0.00111 1.91093 A24 1.94038 -0.00038 0.00000 -0.00424 -0.00417 1.93621 A25 2.11421 0.00048 0.00000 0.01561 0.01529 2.12950 A26 1.96560 0.00038 0.00000 0.00431 0.00483 1.97042 A27 1.88167 -0.00031 0.00000 -0.00009 -0.00020 1.88146 A28 1.91636 0.00031 0.00000 0.00253 0.00260 1.91897 A29 1.90956 0.00010 0.00000 0.00072 0.00052 1.91008 A30 1.94061 -0.00040 0.00000 -0.00651 -0.00701 1.93361 A31 1.84519 -0.00011 0.00000 -0.00112 -0.00093 1.84426 A32 2.11333 0.00048 0.00000 0.00515 0.00447 2.11780 A33 1.57162 -0.00189 0.00000 0.00890 0.00844 1.58006 A34 1.87325 0.00019 0.00000 0.02680 0.02611 1.89936 A35 1.86148 -0.00160 0.00000 -0.02989 -0.03004 1.83144 A36 2.24339 0.00233 0.00000 0.01430 0.01368 2.25707 A37 1.95007 -0.00108 0.00000 -0.01727 -0.01712 1.93295 A38 1.89924 0.00074 0.00000 -0.00482 -0.00411 1.89513 A39 1.87685 0.00015 0.00000 -0.01992 -0.01999 1.85686 A40 1.57827 -0.00187 0.00000 -0.06639 -0.06411 1.51416 A41 1.86105 -0.00158 0.00000 -0.03048 -0.03021 1.83084 A42 2.24017 0.00234 0.00000 0.05676 0.05403 2.29419 A43 1.89787 0.00076 0.00000 0.01312 0.01185 1.90972 A44 1.94781 -0.00106 0.00000 0.00738 0.00318 1.95099 A45 1.87048 -0.00006 0.00000 0.00194 0.00207 1.87255 A46 1.87054 -0.00009 0.00000 0.00235 0.00163 1.87217 A47 1.86014 -0.00094 0.00000 0.00001 -0.00053 1.85961 A48 1.91031 -0.00044 0.00000 -0.00911 -0.00919 1.90112 A49 1.90147 -0.00004 0.00000 -0.00870 -0.00850 1.89296 A50 1.91047 -0.00047 0.00000 -0.00110 -0.00060 1.90986 A51 1.90079 -0.00002 0.00000 -0.00608 -0.00631 1.89449 A52 1.97700 0.00175 0.00000 0.02361 0.02363 2.00063 A53 1.08308 -0.00005 0.00000 0.00443 0.00429 1.08738 A54 1.88966 -0.00083 0.00000 -0.02775 -0.02804 1.86162 A55 1.89155 -0.00083 0.00000 -0.01719 -0.01713 1.87442 D1 -2.99637 0.00070 0.00000 0.04959 0.04993 -2.94644 D2 0.64057 -0.00120 0.00000 -0.04291 -0.04335 0.59722 D3 -1.15755 -0.00114 0.00000 0.02722 0.02725 -1.13030 D4 -0.04818 0.00141 0.00000 0.06115 0.06150 0.01332 D5 -2.69443 -0.00049 0.00000 -0.03136 -0.03178 -2.72621 D6 1.79064 -0.00043 0.00000 0.03877 0.03882 1.82946 D7 -0.00138 0.00000 0.00000 0.01849 0.01835 0.01697 D8 2.94925 0.00066 0.00000 0.02478 0.02479 2.97405 D9 -2.95133 -0.00067 0.00000 0.00639 0.00628 -2.94506 D10 -0.00070 0.00000 0.00000 0.01268 0.01272 0.01202 D11 -0.61118 0.00096 0.00000 0.05785 0.05818 -0.55300 D12 1.49714 0.00111 0.00000 0.06137 0.06171 1.55885 D13 -2.78384 0.00097 0.00000 0.06131 0.06185 -2.72199 D14 3.00194 -0.00098 0.00000 -0.03276 -0.03272 2.96923 D15 -1.17292 -0.00083 0.00000 -0.02924 -0.02919 -1.20211 D16 0.82929 -0.00097 0.00000 -0.02931 -0.02904 0.80024 D17 1.17704 -0.00079 0.00000 -0.01701 -0.01687 1.16017 D18 -2.99782 -0.00064 0.00000 -0.01349 -0.01334 -3.01116 D19 -0.99561 -0.00078 0.00000 -0.01355 -0.01320 -1.00882 D20 1.01155 0.00099 0.00000 0.00190 0.00258 1.01413 D21 -1.27094 -0.00080 0.00000 -0.02600 -0.02589 -1.29683 D22 3.04466 0.00114 0.00000 -0.00800 -0.00762 3.03704 D23 3.13878 0.00079 0.00000 0.00604 0.00639 -3.13801 D24 0.85630 -0.00099 0.00000 -0.02186 -0.02209 0.83422 D25 -1.11128 0.00095 0.00000 -0.00386 -0.00381 -1.11510 D26 -1.10426 0.00085 0.00000 0.00237 0.00202 -1.10224 D27 2.89645 -0.00093 0.00000 -0.02553 -0.02646 2.86999 D28 0.92886 0.00100 0.00000 -0.00753 -0.00818 0.92067 D29 2.99228 -0.00071 0.00000 0.01745 0.01765 3.00992 D30 0.04346 -0.00142 0.00000 0.01108 0.01112 0.05458 D31 -0.63616 0.00121 0.00000 -0.00631 -0.00633 -0.64250 D32 2.69820 0.00049 0.00000 -0.01268 -0.01286 2.68534 D33 1.15282 0.00114 0.00000 0.03879 0.03911 1.19192 D34 -1.79600 0.00043 0.00000 0.03241 0.03258 -1.76342 D35 -1.50651 -0.00112 0.00000 0.02248 0.02257 -1.48394 D36 2.77443 -0.00098 0.00000 0.02235 0.02239 2.79682 D37 0.60258 -0.00099 0.00000 0.02452 0.02445 0.62703 D38 1.17162 0.00085 0.00000 0.00202 0.00206 1.17367 D39 -0.83063 0.00099 0.00000 0.00189 0.00187 -0.82876 D40 -3.00248 0.00098 0.00000 0.00406 0.00394 -2.99854 D41 2.99638 0.00065 0.00000 -0.01318 -0.01325 2.98313 D42 0.99413 0.00079 0.00000 -0.01331 -0.01344 0.98070 D43 -1.17772 0.00079 0.00000 -0.01115 -0.01137 -1.18909 D44 1.27258 0.00081 0.00000 0.01857 0.01872 1.29129 D45 -1.00962 -0.00099 0.00000 -0.00781 -0.00767 -1.01729 D46 -3.04276 -0.00114 0.00000 -0.00048 -0.00023 -3.04300 D47 -0.85489 0.00100 0.00000 0.01888 0.01890 -0.83599 D48 -3.13709 -0.00080 0.00000 -0.00749 -0.00749 3.13861 D49 1.11296 -0.00095 0.00000 -0.00016 -0.00006 1.11291 D50 -2.89470 0.00094 0.00000 0.02325 0.02346 -2.87124 D51 1.10628 -0.00085 0.00000 -0.00312 -0.00293 1.10335 D52 -0.92685 -0.00101 0.00000 0.00421 0.00451 -0.92235 D53 -1.69560 -0.00053 0.00000 0.03072 0.03093 -1.66467 D54 2.56183 -0.00026 0.00000 0.03050 0.03072 2.59255 D55 0.49084 -0.00010 0.00000 0.03183 0.03211 0.52295 D56 0.00520 0.00000 0.00000 -0.04885 -0.04867 -0.04347 D57 -2.08707 0.00008 0.00000 -0.05201 -0.05191 -2.13898 D58 2.16447 0.00039 0.00000 -0.04726 -0.04700 2.11747 D59 2.09844 -0.00008 0.00000 -0.04786 -0.04779 2.05065 D60 0.00617 0.00000 0.00000 -0.05102 -0.05102 -0.04485 D61 -2.02548 0.00030 0.00000 -0.04627 -0.04612 -2.07159 D62 -2.15298 -0.00039 0.00000 -0.05071 -0.05059 -2.20357 D63 2.03793 -0.00031 0.00000 -0.05388 -0.05382 1.98411 D64 0.00629 -0.00001 0.00000 -0.04913 -0.04891 -0.04263 D65 -0.54207 0.00003 0.00000 -0.00631 -0.00635 -0.54842 D66 1.23082 -0.00055 0.00000 -0.01200 -0.01183 1.21899 D67 1.68608 0.00053 0.00000 0.06272 0.06297 1.74904 D68 -0.50098 0.00010 0.00000 0.05997 0.05987 -0.44111 D69 -2.57174 0.00026 0.00000 0.06324 0.06350 -2.50824 D70 0.54640 -0.00003 0.00000 -0.03355 -0.03380 0.51260 D71 -1.22341 0.00054 0.00000 -0.01066 -0.01058 -1.23399 D72 -0.00090 0.00001 0.00000 0.00076 0.00096 0.00006 D73 1.83292 -0.00119 0.00000 -0.07853 -0.08004 1.75288 D74 -2.00972 0.00140 0.00000 0.04023 0.04066 -1.96906 D75 -1.82400 0.00121 0.00000 -0.04329 -0.04295 -1.86694 D76 0.00983 0.00001 0.00000 -0.12257 -0.12395 -0.11412 D77 2.45037 0.00261 0.00000 -0.00382 -0.00324 2.44713 D78 2.00722 -0.00139 0.00000 -0.02267 -0.02283 1.98440 D79 -2.44214 -0.00259 0.00000 -0.10195 -0.10383 -2.54596 D80 -0.00159 0.00000 0.00000 0.01680 0.01688 0.01528 D81 1.88516 0.00070 0.00000 0.03061 0.03020 1.91536 D82 -2.70678 -0.00251 0.00000 0.02156 0.02128 -2.68550 D83 -0.13059 0.00094 0.00000 0.01729 0.01733 -0.11326 D84 -1.88590 -0.00066 0.00000 -0.01186 -0.01143 -1.89733 D85 0.13315 -0.00094 0.00000 -0.04446 -0.04444 0.08870 D86 2.69949 0.00252 0.00000 0.07399 0.07231 2.77180 D87 -0.21026 0.00170 0.00000 0.05494 0.05461 -0.15565 D88 1.85416 0.00039 0.00000 0.04882 0.04879 1.90296 D89 -2.25865 0.00225 0.00000 0.06653 0.06658 -2.19207 D90 0.20931 -0.00170 0.00000 -0.04482 -0.04462 0.16469 D91 -1.85501 -0.00041 0.00000 -0.03344 -0.03313 -1.88814 D92 2.25815 -0.00227 0.00000 -0.05814 -0.05805 2.20010 D93 -1.59066 0.00103 0.00000 -0.00440 -0.00418 -1.59484 D94 -0.44267 0.00063 0.00000 -0.00928 -0.00894 -0.45161 D95 0.44214 -0.00062 0.00000 -0.01022 -0.01035 0.43179 D96 1.59012 -0.00102 0.00000 -0.01510 -0.01511 1.57501 D97 2.56696 0.00021 0.00000 -0.00273 -0.00259 2.56437 D98 -2.56824 -0.00020 0.00000 -0.00761 -0.00735 -2.57559 Item Value Threshold Converged? Maximum Force 0.006684 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.150281 0.001800 NO RMS Displacement 0.030934 0.001200 NO Predicted change in Energy=-2.266044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034007 0.714268 -0.767843 2 6 0 1.170691 1.380097 0.089319 3 6 0 1.074510 -1.330742 0.040888 4 6 0 1.995930 -0.691007 -0.789207 5 1 0 2.600273 1.252109 -1.523348 6 1 0 1.034326 2.456643 0.012953 7 1 0 0.928482 -2.409408 -0.036509 8 1 0 2.539331 -1.240153 -1.551103 9 6 0 0.786593 -0.757286 1.409000 10 1 0 1.554757 -1.145480 2.107837 11 1 0 -0.179807 -1.142456 1.783337 12 6 0 0.808713 0.785272 1.425011 13 1 0 1.555805 1.136096 2.166109 14 1 0 -0.163056 1.188293 1.766725 15 6 0 -0.646199 -0.721371 -0.947187 16 1 0 -0.443304 -1.412629 -1.747795 17 6 0 -0.681957 0.680588 -0.971088 18 1 0 -0.433293 1.383328 -1.740617 19 8 0 -1.745010 1.133496 -0.176431 20 8 0 -1.712969 -1.185985 -0.141988 21 6 0 -2.328201 -0.027640 0.465240 22 1 0 -2.084151 -0.003323 1.535015 23 1 0 -3.402634 -0.045392 0.241487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386856 0.000000 3 C 2.399323 2.712978 0.000000 4 C 1.405953 2.396310 1.395469 0.000000 5 H 1.086608 2.158884 3.383180 2.163306 0.000000 6 H 2.155197 1.087831 3.787701 3.387601 2.502661 7 H 3.393285 3.799322 1.091253 2.158449 4.290953 8 H 2.165319 3.380809 2.165258 1.085049 2.493161 9 C 2.908636 2.541161 1.511119 2.509782 3.990710 10 H 3.458017 3.255835 2.130080 2.965476 4.475158 11 H 3.854467 3.325179 2.155201 3.399356 4.939327 12 C 2.512966 1.506293 2.542433 2.914043 3.481442 13 H 3.002448 2.126243 3.291428 3.502272 3.836204 14 H 3.387598 2.151595 3.294787 3.837418 4.297050 15 C 3.045773 2.965064 2.075684 2.647022 3.842677 16 H 3.408969 3.712046 2.347307 2.718362 4.051489 17 C 2.723767 2.246348 2.855648 3.014205 3.377078 18 H 2.735234 2.433401 3.579583 3.333042 3.044166 19 O 3.847921 2.938153 3.750919 4.207010 4.550795 20 O 4.247645 3.867011 2.797220 3.797344 5.143589 21 C 4.593450 3.790157 3.668323 4.551022 5.466452 22 H 4.772559 3.820717 3.737860 4.745732 5.733543 23 H 5.581478 4.792752 4.662315 5.533863 6.390073 6 7 8 9 10 6 H 0.000000 7 H 4.867453 0.000000 8 H 4.286911 2.501197 0.000000 9 C 3.512785 2.199804 3.473826 0.000000 10 H 4.199366 2.566701 3.790277 1.108667 0.000000 11 H 4.190691 2.478974 4.303690 1.105628 1.764659 12 C 2.199611 3.515162 3.994326 1.542800 2.179595 13 H 2.579121 4.220859 4.520127 2.179403 2.282320 14 H 2.473490 4.169719 4.920186 2.194329 2.917831 15 C 3.720996 2.481617 3.283512 2.757862 3.789096 16 H 4.500543 2.409121 2.994085 3.450721 4.350806 17 C 2.658634 3.607634 3.795044 3.144669 4.221042 18 H 2.526048 4.375301 3.969265 3.998805 5.015757 19 O 3.084038 4.440642 5.087190 3.535203 4.615200 20 O 4.565125 2.912929 4.480022 2.972735 3.967541 21 C 4.205094 4.065779 5.406357 3.335418 4.361772 22 H 4.253587 4.163519 5.694774 2.970776 3.856721 23 H 5.098923 4.942106 6.320425 4.406756 5.410099 11 12 13 14 15 11 H 0.000000 12 C 2.195838 0.000000 13 H 2.889751 1.109256 0.000000 14 H 2.330868 1.106133 1.765422 0.000000 15 C 2.801891 3.164501 4.241653 3.353440 0.000000 16 H 3.551241 4.057710 5.080460 4.381230 1.077022 17 C 3.341032 2.823888 3.880344 2.832426 1.402619 18 H 4.343051 3.452746 4.390916 3.523139 2.259341 19 O 3.386813 3.034366 4.047577 2.506279 2.289537 20 O 2.461575 3.563737 4.626473 3.417983 1.414994 21 C 2.756046 3.379677 4.396901 2.803606 2.303333 22 H 2.232893 3.000441 3.865984 2.272497 2.957131 23 H 3.737306 4.452659 5.448504 3.787240 3.076983 16 17 18 19 20 16 H 0.000000 17 C 2.245392 0.000000 18 H 2.795984 1.071379 0.000000 19 O 3.262878 1.402386 2.056622 0.000000 20 O 2.059619 2.287900 3.285506 2.319957 0.000000 21 C 3.220024 2.296681 3.232230 1.449168 1.445337 22 H 3.931330 2.952022 3.921466 2.082407 2.085378 23 H 3.818928 3.065855 3.845382 2.076571 2.074360 21 22 23 21 C 0.000000 22 H 1.097529 0.000000 23 H 1.097627 1.847534 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 2.060235 0.608768 -0.757154 2 6 0 1.195076 1.352255 0.031576 3 6 0 1.019221 -1.352322 0.152331 4 6 0 1.980748 -0.793353 -0.690493 5 1 0 2.661892 1.080878 -1.529059 6 1 0 1.092990 2.425097 -0.116639 7 1 0 0.843096 -2.429191 0.139376 8 1 0 2.527240 -1.405325 -1.400541 9 6 0 0.712879 -0.684405 1.472756 10 1 0 1.450554 -1.048444 2.216029 11 1 0 -0.274062 -1.017404 1.843526 12 6 0 0.780665 0.854768 1.391608 13 1 0 1.518265 1.231234 2.129625 14 1 0 -0.187232 1.306081 1.679743 15 6 0 -0.656071 -0.759383 -0.920182 16 1 0 -0.453051 -1.506013 -1.669384 17 6 0 -0.649276 0.638606 -1.033859 18 1 0 -0.359675 1.283253 -1.839100 19 8 0 -1.718742 1.171309 -0.299587 20 8 0 -1.756948 -1.141165 -0.117363 21 6 0 -2.352962 0.070610 0.397777 22 1 0 -2.136362 0.156621 1.470277 23 1 0 -3.421223 0.068800 0.145588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8965063 1.0793365 1.0098254 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 382.4161339849 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999280 0.035054 0.005500 0.013401 Ang= 4.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.456291947046E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 -0.002753696 0.000961712 -0.000979213 2 6 0.000793306 -0.000639956 0.000489300 3 6 0.001976537 -0.000050532 0.000675276 4 6 -0.001566482 -0.001213573 -0.000257338 5 1 0.000206530 0.000040276 0.000391265 6 1 -0.001479807 -0.000222156 -0.000591876 7 1 -0.001120267 0.000136985 -0.000262741 8 1 0.000223848 -0.000029777 0.000393916 9 6 -0.000192222 0.001249292 -0.001669652 10 1 0.000572757 -0.000174945 0.000418688 11 1 -0.001087882 0.000186596 0.000325043 12 6 -0.000566993 -0.001004790 -0.001747300 13 1 0.000388062 0.000140586 0.000559098 14 1 -0.001186135 -0.000062545 0.000020543 15 6 0.001652675 0.000642925 -0.003185272 16 1 0.000466748 -0.001115155 0.001059111 17 6 0.001160691 -0.000850866 -0.003329601 18 1 0.002053668 0.001479778 0.001861140 19 8 0.001873397 0.004263378 0.001885506 20 8 0.001890574 -0.003626663 0.001382274 21 6 -0.004276485 0.000058299 0.003417238 22 1 0.001104677 -0.000193641 0.000569433 23 1 -0.000133504 0.000024772 -0.001424840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004276485 RMS 0.001485883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003609565 RMS 0.000694505 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13043 0.00040 0.00110 0.00131 0.00163 Eigenvalues --- 0.00440 0.01059 0.01096 0.01188 0.01523 Eigenvalues --- 0.01632 0.01683 0.01797 0.02230 0.02280 Eigenvalues --- 0.02414 0.02484 0.02554 0.02624 0.03067 Eigenvalues --- 0.03164 0.03429 0.03716 0.03975 0.04155 Eigenvalues --- 0.04297 0.04486 0.04791 0.04831 0.05121 Eigenvalues --- 0.05333 0.05634 0.06148 0.07370 0.09092 Eigenvalues --- 0.10167 0.10189 0.10808 0.13167 0.14410 Eigenvalues --- 0.19268 0.19652 0.22981 0.23225 0.23554 Eigenvalues --- 0.24263 0.25688 0.26116 0.26268 0.26310 Eigenvalues --- 0.26522 0.26725 0.27414 0.27835 0.28865 Eigenvalues --- 0.31116 0.31801 0.32118 0.33951 0.41304 Eigenvalues --- 0.42641 0.48576 0.57799 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R1 R7 1 -0.60226 -0.57908 0.17888 0.16299 0.16275 R2 D77 D79 D82 D86 1 -0.15983 -0.11982 0.11883 0.10146 -0.09622 RFO step: Lambda0=1.670914033D-05 Lambda=-1.94841565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.03487950 RMS(Int)= 0.00096686 Iteration 2 RMS(Cart)= 0.00093159 RMS(Int)= 0.00040850 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00040850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62078 -0.00108 0.00000 0.00693 0.00716 2.62794 R2 2.65687 0.00097 0.00000 0.00053 0.00104 2.65790 R3 2.05339 -0.00014 0.00000 -0.00207 -0.00207 2.05132 R4 2.05570 0.00001 0.00000 0.00292 0.00292 2.05862 R5 2.84648 -0.00059 0.00000 0.00138 0.00104 2.84752 R6 4.24498 -0.00361 0.00000 -0.19521 -0.19538 4.04961 R7 2.63705 -0.00127 0.00000 -0.00812 -0.00788 2.62917 R8 2.06217 0.00003 0.00000 -0.00326 -0.00326 2.05891 R9 2.85560 -0.00033 0.00000 -0.00609 -0.00582 2.84978 R10 3.92248 -0.00150 0.00000 0.13604 0.13584 4.05832 R11 2.05045 -0.00015 0.00000 0.00009 0.00009 2.05054 R12 2.09508 0.00072 0.00000 0.00344 0.00344 2.09851 R13 2.08933 0.00098 0.00000 0.00490 0.00462 2.09395 R14 2.91547 -0.00056 0.00000 -0.00361 -0.00374 2.91173 R15 4.21956 -0.00044 0.00000 0.00920 0.00933 4.22888 R16 2.09619 0.00068 0.00000 0.00098 0.00098 2.09717 R17 2.09029 0.00068 0.00000 0.00467 0.00484 2.09513 R18 4.29440 -0.00076 0.00000 -0.09643 -0.09639 4.19801 R19 2.03528 0.00002 0.00000 -0.00611 -0.00611 2.02917 R20 2.65057 0.00162 0.00000 -0.00302 -0.00309 2.64747 R21 2.67395 0.00187 0.00000 -0.00460 -0.00417 2.66978 R22 2.02461 0.00011 0.00000 0.00290 0.00290 2.02752 R23 2.65013 0.00246 0.00000 0.01598 0.01588 2.66600 R24 2.73853 0.00323 0.00000 0.00687 0.00655 2.74509 R25 2.73129 0.00313 0.00000 0.01086 0.01048 2.74177 R26 2.07403 -0.00002 0.00000 0.00061 0.00070 2.07473 R27 2.07421 0.00042 0.00000 0.00153 0.00153 2.07574 A1 2.06281 0.00017 0.00000 -0.00124 -0.00095 2.06186 A2 2.11355 -0.00015 0.00000 -0.00029 -0.00047 2.11308 A3 2.09241 0.00006 0.00000 0.00389 0.00370 2.09612 A4 2.10571 0.00023 0.00000 0.00108 0.00151 2.10721 A5 2.10373 0.00012 0.00000 -0.00110 -0.00168 2.10205 A6 1.64299 -0.00074 0.00000 0.02782 0.02789 1.67089 A7 2.00746 -0.00004 0.00000 -0.00262 -0.00256 2.00490 A8 1.74329 -0.00057 0.00000 -0.03646 -0.03665 1.70664 A9 1.66838 0.00055 0.00000 0.01442 0.01459 1.68298 A10 2.09361 0.00022 0.00000 0.01458 0.01412 2.10773 A11 2.08333 0.00017 0.00000 0.01096 0.00970 2.09303 A12 1.70079 -0.00080 0.00000 -0.02793 -0.02775 1.67304 A13 1.99745 -0.00006 0.00000 0.00663 0.00587 2.00333 A14 1.71681 -0.00013 0.00000 -0.00228 -0.00228 1.71453 A15 1.73312 0.00027 0.00000 -0.03533 -0.03510 1.69802 A16 2.05676 -0.00021 0.00000 -0.00033 -0.00002 2.05674 A17 2.09782 0.00019 0.00000 -0.00057 -0.00073 2.09709 A18 2.11338 0.00006 0.00000 0.00253 0.00234 2.11572 A19 1.88157 -0.00024 0.00000 -0.00263 -0.00277 1.87880 A20 1.91864 0.00027 0.00000 0.00480 0.00450 1.92314 A21 1.96719 0.00020 0.00000 0.00341 0.00419 1.97138 A22 1.84442 0.00000 0.00000 0.00242 0.00277 1.84719 A23 1.91093 0.00007 0.00000 0.00148 0.00117 1.91210 A24 1.93621 -0.00031 0.00000 -0.00936 -0.00977 1.92644 A25 2.12950 0.00023 0.00000 0.00895 0.00811 2.13760 A26 1.97042 0.00006 0.00000 -0.00235 -0.00235 1.96808 A27 1.88146 -0.00003 0.00000 0.00785 0.00775 1.88921 A28 1.91897 0.00015 0.00000 -0.00570 -0.00549 1.91348 A29 1.91008 -0.00002 0.00000 0.00292 0.00292 1.91300 A30 1.93361 -0.00007 0.00000 -0.00305 -0.00320 1.93041 A31 1.84426 -0.00011 0.00000 0.00094 0.00090 1.84516 A32 2.11780 0.00029 0.00000 0.03699 0.03684 2.15464 A33 1.58006 -0.00035 0.00000 -0.02485 -0.02356 1.55650 A34 1.89936 -0.00039 0.00000 -0.02374 -0.02404 1.87532 A35 1.83144 -0.00062 0.00000 -0.03911 -0.03895 1.79249 A36 2.25707 0.00095 0.00000 0.04477 0.04374 2.30080 A37 1.93295 -0.00045 0.00000 0.00186 -0.00021 1.93273 A38 1.89513 0.00032 0.00000 0.00921 0.00790 1.90302 A39 1.85686 0.00032 0.00000 0.03079 0.03049 1.88736 A40 1.51416 -0.00111 0.00000 -0.01020 -0.01081 1.50335 A41 1.83084 -0.00093 0.00000 -0.04580 -0.04580 1.78504 A42 2.29419 0.00096 0.00000 0.01790 0.01778 2.31197 A43 1.90972 0.00031 0.00000 -0.00216 -0.00176 1.90796 A44 1.95099 -0.00042 0.00000 -0.00654 -0.00688 1.94412 A45 1.87255 -0.00022 0.00000 0.00254 0.00102 1.87357 A46 1.87217 0.00006 0.00000 0.00431 0.00340 1.87557 A47 1.85961 -0.00029 0.00000 0.00256 0.00153 1.86114 A48 1.90112 -0.00046 0.00000 -0.00025 0.00063 1.90175 A49 1.89296 0.00009 0.00000 -0.00726 -0.00751 1.88546 A50 1.90986 -0.00019 0.00000 -0.00988 -0.00989 1.89998 A51 1.89449 -0.00008 0.00000 -0.00786 -0.00747 1.88702 A52 2.00063 0.00086 0.00000 0.02154 0.02143 2.02206 A53 1.08738 -0.00003 0.00000 0.00596 0.00538 1.09276 A54 1.86162 -0.00018 0.00000 -0.02867 -0.02879 1.83283 A55 1.87442 -0.00045 0.00000 -0.07493 -0.07507 1.79935 D1 -2.94644 0.00027 0.00000 -0.00397 -0.00408 -2.95051 D2 0.59722 -0.00061 0.00000 0.00428 0.00435 0.60156 D3 -1.13030 -0.00082 0.00000 -0.02938 -0.02959 -1.15989 D4 0.01332 0.00078 0.00000 0.01119 0.01118 0.02450 D5 -2.72621 -0.00010 0.00000 0.01944 0.01961 -2.70661 D6 1.82946 -0.00031 0.00000 -0.01422 -0.01433 1.81512 D7 0.01697 0.00020 0.00000 -0.00922 -0.00908 0.00789 D8 2.97405 0.00041 0.00000 0.00078 0.00093 2.97497 D9 -2.94506 -0.00028 0.00000 -0.02375 -0.02374 -2.96880 D10 0.01202 -0.00007 0.00000 -0.01375 -0.01373 -0.00172 D11 -0.55300 0.00045 0.00000 -0.01076 -0.01073 -0.56373 D12 1.55885 0.00045 0.00000 -0.00319 -0.00320 1.55565 D13 -2.72199 0.00038 0.00000 -0.00074 -0.00077 -2.72276 D14 2.96923 -0.00043 0.00000 -0.00374 -0.00365 2.96557 D15 -1.20211 -0.00043 0.00000 0.00383 0.00388 -1.19823 D16 0.80024 -0.00050 0.00000 0.00628 0.00631 0.80655 D17 1.16017 -0.00006 0.00000 0.03054 0.03076 1.19093 D18 -3.01116 -0.00006 0.00000 0.03811 0.03828 -2.97288 D19 -1.00882 -0.00013 0.00000 0.04055 0.04072 -0.96810 D20 1.01413 0.00031 0.00000 -0.00787 -0.00771 1.00642 D21 -1.29683 -0.00039 0.00000 -0.02921 -0.02896 -1.32579 D22 3.03704 0.00038 0.00000 -0.01770 -0.01806 3.01898 D23 -3.13801 0.00025 0.00000 -0.00687 -0.00683 3.13834 D24 0.83422 -0.00045 0.00000 -0.02821 -0.02809 0.80613 D25 -1.11510 0.00032 0.00000 -0.01670 -0.01719 -1.13229 D26 -1.10224 0.00023 0.00000 -0.01324 -0.01332 -1.11556 D27 2.86999 -0.00047 0.00000 -0.03458 -0.03458 2.83541 D28 0.92067 0.00030 0.00000 -0.02307 -0.02368 0.89700 D29 3.00992 -0.00034 0.00000 -0.05351 -0.05369 2.95623 D30 0.05458 -0.00057 0.00000 -0.06326 -0.06347 -0.00889 D31 -0.64250 0.00037 0.00000 0.01854 0.01875 -0.62375 D32 2.68534 0.00015 0.00000 0.00879 0.00897 2.69431 D33 1.19192 0.00025 0.00000 -0.03737 -0.03718 1.15474 D34 -1.76342 0.00002 0.00000 -0.04712 -0.04696 -1.81038 D35 -1.48394 -0.00042 0.00000 -0.02545 -0.02559 -1.50953 D36 2.79682 -0.00043 0.00000 -0.02937 -0.02970 2.76712 D37 0.62703 -0.00036 0.00000 -0.02326 -0.02339 0.60364 D38 1.17367 0.00033 0.00000 0.04497 0.04496 1.21864 D39 -0.82876 0.00032 0.00000 0.04104 0.04086 -0.78790 D40 -2.99854 0.00039 0.00000 0.04716 0.04716 -2.95138 D41 2.98313 0.00031 0.00000 0.02630 0.02619 3.00932 D42 0.98070 0.00030 0.00000 0.02237 0.02208 1.00278 D43 -1.18909 0.00036 0.00000 0.02849 0.02838 -1.16070 D44 1.29129 0.00034 0.00000 0.02484 0.02477 1.31606 D45 -1.01729 -0.00042 0.00000 -0.00530 -0.00532 -1.02262 D46 -3.04300 -0.00030 0.00000 0.01502 0.01470 -3.02829 D47 -0.83599 0.00034 0.00000 0.01734 0.01746 -0.81853 D48 3.13861 -0.00042 0.00000 -0.01280 -0.01263 3.12598 D49 1.11291 -0.00030 0.00000 0.00753 0.00740 1.12030 D50 -2.87124 0.00037 0.00000 0.01972 0.02018 -2.85106 D51 1.10335 -0.00039 0.00000 -0.01042 -0.00991 1.09344 D52 -0.92235 -0.00027 0.00000 0.00991 0.01012 -0.91223 D53 -1.66467 -0.00035 0.00000 -0.05838 -0.05829 -1.72296 D54 2.59255 -0.00020 0.00000 -0.05896 -0.05877 2.53378 D55 0.52295 -0.00012 0.00000 -0.05721 -0.05664 0.46631 D56 -0.04347 0.00008 0.00000 0.02100 0.02087 -0.02261 D57 -2.13898 0.00009 0.00000 0.01056 0.01054 -2.12844 D58 2.11747 0.00027 0.00000 0.00944 0.00956 2.12702 D59 2.05065 -0.00005 0.00000 0.02090 0.02090 2.07155 D60 -0.04485 -0.00003 0.00000 0.01047 0.01057 -0.03428 D61 -2.07159 0.00015 0.00000 0.00935 0.00959 -2.06200 D62 -2.20357 -0.00018 0.00000 0.01928 0.01929 -2.18427 D63 1.98411 -0.00017 0.00000 0.00885 0.00897 1.99308 D64 -0.04263 0.00001 0.00000 0.00773 0.00798 -0.03464 D65 -0.54842 0.00008 0.00000 0.04929 0.04932 -0.49910 D66 1.21899 -0.00035 0.00000 -0.02184 -0.02173 1.19726 D67 1.74904 0.00021 0.00000 0.01327 0.01360 1.76264 D68 -0.44111 0.00007 0.00000 0.02261 0.02280 -0.41831 D69 -2.50824 0.00019 0.00000 0.02018 0.02047 -2.48777 D70 0.51260 -0.00006 0.00000 -0.03475 -0.03469 0.47791 D71 -1.23399 -0.00006 0.00000 -0.03885 -0.03888 -1.27287 D72 0.00006 0.00000 0.00000 0.00866 0.00863 0.00869 D73 1.75288 -0.00082 0.00000 0.03184 0.03170 1.78459 D74 -1.96906 0.00077 0.00000 0.04715 0.04734 -1.92171 D75 -1.86694 0.00030 0.00000 0.03978 0.04061 -1.82634 D76 -0.11412 -0.00052 0.00000 0.06297 0.06368 -0.05044 D77 2.44713 0.00107 0.00000 0.07828 0.07932 2.52645 D78 1.98440 -0.00076 0.00000 -0.04482 -0.04493 1.93946 D79 -2.54596 -0.00158 0.00000 -0.02164 -0.02186 -2.56782 D80 0.01528 0.00001 0.00000 -0.00633 -0.00622 0.00906 D81 1.91536 -0.00005 0.00000 0.01532 0.01493 1.93029 D82 -2.68550 -0.00083 0.00000 -0.02785 -0.02688 -2.71238 D83 -0.11326 0.00057 0.00000 0.05820 0.05806 -0.05520 D84 -1.89733 -0.00063 0.00000 -0.05933 -0.05945 -1.95677 D85 0.08870 -0.00058 0.00000 -0.04789 -0.04799 0.04072 D86 2.77180 0.00111 0.00000 -0.02727 -0.02733 2.74447 D87 -0.15565 0.00098 0.00000 0.08276 0.08250 -0.07314 D88 1.90296 0.00036 0.00000 0.07240 0.07202 1.97498 D89 -2.19207 0.00118 0.00000 0.09423 0.09413 -2.09794 D90 0.16469 -0.00096 0.00000 -0.08634 -0.08607 0.07862 D91 -1.88814 -0.00015 0.00000 -0.08233 -0.08254 -1.97067 D92 2.20010 -0.00104 0.00000 -0.09742 -0.09773 2.10238 D93 -1.59484 0.00058 0.00000 0.03453 0.03443 -1.56040 D94 -0.45161 0.00043 0.00000 0.02097 0.02125 -0.43036 D95 0.43179 -0.00013 0.00000 0.03198 0.03115 0.46294 D96 1.57501 -0.00028 0.00000 0.01842 0.01797 1.59298 D97 2.56437 0.00022 0.00000 0.02935 0.02882 2.59319 D98 -2.57559 0.00007 0.00000 0.01579 0.01564 -2.55996 Item Value Threshold Converged? Maximum Force 0.003610 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.150088 0.001800 NO RMS Displacement 0.035159 0.001200 NO Predicted change in Energy=-1.179561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011797 0.700650 -0.787626 2 6 0 1.121382 1.355330 0.056442 3 6 0 1.116674 -1.356759 0.053596 4 6 0 2.014280 -0.705848 -0.786835 5 1 0 2.576454 1.245600 -1.537642 6 1 0 0.955387 2.428214 -0.033570 7 1 0 0.954707 -2.431025 -0.028820 8 1 0 2.579041 -1.250351 -1.536503 9 6 0 0.789022 -0.769817 1.403532 10 1 0 1.552906 -1.133167 2.123002 11 1 0 -0.180538 -1.164408 1.766950 12 6 0 0.774277 0.770934 1.401275 13 1 0 1.505251 1.151436 2.144574 14 1 0 -0.213788 1.152141 1.729323 15 6 0 -0.655045 -0.699371 -0.966654 16 1 0 -0.450799 -1.408979 -1.746247 17 6 0 -0.651666 0.701551 -0.954076 18 1 0 -0.407886 1.432086 -1.701094 19 8 0 -1.672830 1.163047 -0.097008 20 8 0 -1.689363 -1.165237 -0.124562 21 6 0 -2.305258 -0.004882 0.491321 22 1 0 -2.093673 -0.020548 1.568527 23 1 0 -3.367496 0.006724 0.211899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390646 0.000000 3 C 2.396212 2.712095 0.000000 4 C 1.406501 2.399342 1.391297 0.000000 5 H 1.085510 2.161107 3.381607 2.165156 0.000000 6 H 2.160805 1.089375 3.789411 3.392788 2.507721 7 H 3.391255 3.790981 1.089529 2.161832 4.292340 8 H 2.165407 3.384054 2.162928 1.085099 2.495953 9 C 2.908372 2.537985 1.508040 2.510589 3.988399 10 H 3.470622 3.263357 2.126672 2.977015 4.484026 11 H 3.848458 3.312086 2.157623 3.398429 4.932492 12 C 2.515489 1.506843 2.541762 2.916560 3.479998 13 H 3.009583 2.132890 3.288498 3.507389 3.836021 14 H 3.390001 2.149999 3.297388 3.840243 4.297354 15 C 3.017309 2.902450 2.147570 2.675382 3.814646 16 H 3.381401 3.655523 2.387286 2.737057 4.031696 17 C 2.668659 2.142959 2.894662 3.019273 3.325252 18 H 2.687804 2.330984 3.630548 3.357606 2.994626 19 O 3.777200 2.805021 3.762105 4.190873 4.487612 20 O 4.197592 3.779724 2.818202 3.790332 5.099621 21 C 4.557460 3.712298 3.705238 4.558887 5.432450 22 H 4.788159 3.809989 3.792994 4.784626 5.749914 23 H 5.515195 4.689661 4.689554 5.519850 6.318722 6 7 8 9 10 6 H 0.000000 7 H 4.859242 0.000000 8 H 4.292657 2.511088 0.000000 9 C 3.510035 2.199703 3.475469 0.000000 10 H 4.206099 2.583141 3.802454 1.110485 0.000000 11 H 4.176019 2.473436 4.305283 1.108071 1.769909 12 C 2.199582 3.511448 3.996662 1.540824 2.180081 13 H 2.583956 4.226200 4.524592 2.180215 2.285201 14 H 2.470451 4.158789 4.923158 2.192189 2.915274 15 C 3.639495 2.543513 3.329808 2.776342 3.822198 16 H 4.431103 2.443272 3.041232 3.444821 4.366004 17 C 2.532058 3.639995 3.819242 3.130307 4.206511 18 H 2.373061 4.424566 4.017996 3.989947 5.004891 19 O 2.917567 4.452635 5.096573 3.471067 4.539429 20 O 4.462721 2.933000 4.496677 2.938337 3.945235 21 C 4.102106 4.096839 5.433198 3.315392 4.338299 22 H 4.226100 4.201730 5.743508 2.983046 3.852649 23 H 4.960966 4.968098 6.324433 4.393137 5.400187 11 12 13 14 15 11 H 0.000000 12 C 2.188822 0.000000 13 H 2.889225 1.109774 0.000000 14 H 2.317093 1.108696 1.768482 0.000000 15 C 2.813184 3.132387 4.215697 3.300166 0.000000 16 H 3.532054 4.019917 5.051766 4.323783 1.073790 17 C 3.332828 2.754234 3.802146 2.755975 1.400982 18 H 4.338294 3.385163 4.304419 3.447290 2.267950 19 O 3.334415 2.896021 3.889091 2.337607 2.293638 20 O 2.419580 3.485177 4.552089 3.314280 1.412787 21 C 2.736085 3.303550 4.311646 2.691765 2.308942 22 H 2.237828 2.979858 3.828529 2.221491 2.992924 23 H 3.734492 4.376404 5.365562 3.682449 3.040551 16 17 18 19 20 16 H 0.000000 17 C 2.263232 0.000000 18 H 2.841748 1.072915 0.000000 19 O 3.290694 1.410788 2.060476 0.000000 20 O 2.055070 2.291246 3.297533 2.328506 0.000000 21 C 3.227571 2.307073 3.235982 1.452637 1.450884 22 H 3.951519 2.994050 3.955053 2.086148 2.083346 23 H 3.787567 3.036118 3.801380 2.074704 2.074326 21 22 23 21 C 0.000000 22 H 1.097900 0.000000 23 H 1.098436 1.861131 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 2.029209 0.683993 -0.706126 2 6 0 1.097052 1.356637 0.076517 3 6 0 1.089157 -1.354895 0.131172 4 6 0 2.029916 -0.722169 -0.675263 5 1 0 2.632650 1.212753 -1.437292 6 1 0 0.937267 2.427378 -0.044803 7 1 0 0.930356 -2.430654 0.063361 8 1 0 2.632100 -1.282607 -1.382881 9 6 0 0.692706 -0.739258 1.449505 10 1 0 1.417827 -1.087277 2.215180 11 1 0 -0.294872 -1.125886 1.770488 12 6 0 0.679995 0.801097 1.413684 13 1 0 1.371932 1.197271 2.185608 14 1 0 -0.323274 1.189338 1.681877 15 6 0 -0.626492 -0.719191 -0.993319 16 1 0 -0.382992 -1.445289 -1.745990 17 6 0 -0.622044 0.681680 -1.010412 18 1 0 -0.338977 1.396088 -1.759172 19 8 0 -1.685687 1.161478 -0.217455 20 8 0 -1.703637 -1.166862 -0.196253 21 6 0 -2.349194 0.006441 0.362029 22 1 0 -2.193742 0.013724 1.448844 23 1 0 -3.395507 0.012220 0.027730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9017470 1.1015042 1.0256957 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 383.6057254881 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.022528 0.009479 -0.012445 Ang= -3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.526233985300E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-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 0.000480874 0.000709381 0.000914215 2 6 0.000911553 -0.000741983 -0.000089223 3 6 0.000504951 0.000504295 -0.000254492 4 6 -0.001547984 -0.000434439 0.000130273 5 1 -0.000065931 -0.000023968 -0.000066703 6 1 0.000481485 0.000195895 0.000269272 7 1 -0.000243414 0.000194380 -0.000271789 8 1 -0.000053604 -0.000059189 -0.000033237 9 6 0.000148939 -0.000150210 0.000120204 10 1 -0.000127168 0.000057639 0.000152195 11 1 0.000019274 -0.000425020 -0.000219275 12 6 0.000830412 0.000046701 0.000181821 13 1 0.000170523 0.000042874 -0.000191129 14 1 -0.000002933 0.000183670 0.000631637 15 6 -0.000607511 0.000947612 -0.000260369 16 1 0.001285534 0.000136312 0.000477316 17 6 0.000562679 -0.000441202 -0.000879083 18 1 -0.001168641 -0.000368313 -0.001005074 19 8 -0.000542881 0.000172821 0.000237685 20 8 0.000301733 -0.000684436 0.000574799 21 6 -0.001375742 -0.000019869 -0.000370002 22 1 0.000118069 0.000181424 -0.000191108 23 1 -0.000080216 -0.000024374 0.000142067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547984 RMS 0.000520076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916718 RMS 0.000302537 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13039 0.00042 0.00110 0.00121 0.00233 Eigenvalues --- 0.00468 0.01058 0.01096 0.01191 0.01554 Eigenvalues --- 0.01668 0.01687 0.01803 0.02231 0.02277 Eigenvalues --- 0.02428 0.02524 0.02609 0.02731 0.03064 Eigenvalues --- 0.03181 0.03457 0.03720 0.03966 0.04148 Eigenvalues --- 0.04312 0.04490 0.04818 0.04868 0.05144 Eigenvalues --- 0.05345 0.05628 0.06144 0.07372 0.09091 Eigenvalues --- 0.10159 0.10185 0.10795 0.13149 0.14363 Eigenvalues --- 0.19253 0.19634 0.22963 0.23203 0.23543 Eigenvalues --- 0.24256 0.25656 0.26115 0.26265 0.26293 Eigenvalues --- 0.26522 0.26721 0.27413 0.27835 0.28847 Eigenvalues --- 0.31020 0.31796 0.32105 0.33936 0.41299 Eigenvalues --- 0.42642 0.48561 0.57816 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R1 R7 1 -0.60219 -0.57541 0.17837 0.16246 0.16245 R2 D77 D79 D82 D86 1 -0.15986 -0.12505 0.12326 0.09874 -0.09584 RFO step: Lambda0=8.179124929D-06 Lambda=-3.93690638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01537328 RMS(Int)= 0.00019089 Iteration 2 RMS(Cart)= 0.00016874 RMS(Int)= 0.00008017 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 -0.00077 0.00000 -0.00172 -0.00167 2.62627 R2 2.65790 0.00005 0.00000 -0.00034 -0.00029 2.65761 R3 2.05132 0.00000 0.00000 0.00009 0.00009 2.05140 R4 2.05862 0.00010 0.00000 -0.00012 -0.00012 2.05850 R5 2.84752 0.00021 0.00000 -0.00092 -0.00086 2.84666 R6 4.04961 0.00192 0.00000 0.05111 0.05104 4.10065 R7 2.62917 -0.00108 0.00000 0.00108 0.00109 2.63026 R8 2.05891 -0.00013 0.00000 0.00072 0.00072 2.05963 R9 2.84978 -0.00016 0.00000 0.00004 -0.00006 2.84972 R10 4.05832 -0.00073 0.00000 -0.05276 -0.05267 4.00565 R11 2.05054 0.00002 0.00000 -0.00001 -0.00001 2.05053 R12 2.09851 -0.00001 0.00000 -0.00085 -0.00085 2.09767 R13 2.09395 -0.00002 0.00000 0.00017 0.00003 2.09398 R14 2.91173 -0.00001 0.00000 -0.00027 -0.00041 2.91133 R15 4.22888 0.00022 0.00000 0.06140 0.06132 4.29020 R16 2.09717 0.00000 0.00000 0.00045 0.00045 2.09762 R17 2.09513 0.00064 0.00000 0.00001 0.00005 2.09518 R18 4.19801 0.00060 0.00000 0.09698 0.09713 4.29514 R19 2.02917 -0.00019 0.00000 0.00086 0.00086 2.03003 R20 2.64747 -0.00059 0.00000 -0.00013 -0.00014 2.64733 R21 2.66978 0.00070 0.00000 0.00169 0.00182 2.67160 R22 2.02752 0.00018 0.00000 -0.00001 -0.00001 2.02750 R23 2.66600 0.00060 0.00000 0.00029 0.00018 2.66618 R24 2.74509 0.00018 0.00000 0.00043 0.00031 2.74539 R25 2.74177 0.00035 0.00000 0.00159 0.00174 2.74352 R26 2.07473 0.00032 0.00000 0.00112 0.00111 2.07585 R27 2.07574 0.00004 0.00000 -0.00001 -0.00001 2.07573 A1 2.06186 -0.00021 0.00000 -0.00180 -0.00180 2.06005 A2 2.11308 0.00010 0.00000 0.00111 0.00110 2.11419 A3 2.09612 0.00008 0.00000 0.00023 0.00022 2.09634 A4 2.10721 -0.00007 0.00000 -0.00079 -0.00077 2.10644 A5 2.10205 0.00003 0.00000 0.00000 -0.00002 2.10203 A6 1.67089 -0.00011 0.00000 -0.00860 -0.00859 1.66230 A7 2.00490 -0.00005 0.00000 0.00047 0.00048 2.00539 A8 1.70664 0.00022 0.00000 0.00751 0.00748 1.71412 A9 1.68298 0.00013 0.00000 0.00239 0.00238 1.68535 A10 2.10773 -0.00007 0.00000 -0.00247 -0.00242 2.10531 A11 2.09303 0.00011 0.00000 0.00127 0.00125 2.09428 A12 1.67304 -0.00014 0.00000 0.00360 0.00358 1.67661 A13 2.00333 0.00001 0.00000 -0.00037 -0.00041 2.00292 A14 1.71453 -0.00027 0.00000 -0.00724 -0.00720 1.70733 A15 1.69802 0.00028 0.00000 0.00736 0.00733 1.70535 A16 2.05674 0.00030 0.00000 0.00022 0.00018 2.05692 A17 2.09709 -0.00008 0.00000 0.00115 0.00117 2.09825 A18 2.11572 -0.00019 0.00000 -0.00076 -0.00074 2.11498 A19 1.87880 0.00018 0.00000 0.00537 0.00538 1.88418 A20 1.92314 -0.00012 0.00000 -0.00657 -0.00667 1.91647 A21 1.97138 -0.00014 0.00000 -0.00240 -0.00231 1.96908 A22 1.84719 -0.00003 0.00000 0.00016 0.00021 1.84740 A23 1.91210 -0.00006 0.00000 -0.00033 -0.00034 1.91176 A24 1.92644 0.00019 0.00000 0.00400 0.00396 1.93040 A25 2.13760 0.00005 0.00000 0.01073 0.01067 2.14827 A26 1.96808 -0.00010 0.00000 0.00102 0.00098 1.96906 A27 1.88921 -0.00002 0.00000 -0.00381 -0.00381 1.88540 A28 1.91348 0.00009 0.00000 0.00258 0.00274 1.91622 A29 1.91300 0.00005 0.00000 -0.00055 -0.00053 1.91247 A30 1.93041 -0.00008 0.00000 -0.00042 -0.00059 1.92982 A31 1.84516 0.00008 0.00000 0.00109 0.00113 1.84629 A32 2.15464 -0.00020 0.00000 -0.00253 -0.00280 2.15184 A33 1.55650 -0.00064 0.00000 -0.01541 -0.01541 1.54109 A34 1.87532 0.00067 0.00000 0.01688 0.01691 1.89223 A35 1.79249 -0.00036 0.00000 -0.00367 -0.00370 1.78878 A36 2.30080 -0.00013 0.00000 -0.00473 -0.00470 2.29611 A37 1.93273 0.00013 0.00000 0.00385 0.00389 1.93662 A38 1.90302 0.00015 0.00000 0.00162 0.00155 1.90457 A39 1.88736 -0.00077 0.00000 -0.01789 -0.01790 1.86945 A40 1.50335 0.00091 0.00000 0.02003 0.02004 1.52338 A41 1.78504 0.00017 0.00000 0.00818 0.00812 1.79316 A42 2.31197 -0.00026 0.00000 -0.00400 -0.00392 2.30805 A43 1.90796 0.00005 0.00000 -0.00096 -0.00090 1.90706 A44 1.94412 0.00007 0.00000 0.00053 0.00035 1.94447 A45 1.87357 0.00000 0.00000 0.00159 0.00155 1.87512 A46 1.87557 -0.00014 0.00000 -0.00074 -0.00090 1.87467 A47 1.86114 -0.00005 0.00000 0.00032 0.00029 1.86143 A48 1.90175 0.00014 0.00000 -0.00206 -0.00223 1.89952 A49 1.88546 -0.00005 0.00000 0.00124 0.00126 1.88672 A50 1.89998 -0.00049 0.00000 0.00036 0.00047 1.90045 A51 1.88702 0.00037 0.00000 0.00102 0.00103 1.88804 A52 2.02206 0.00008 0.00000 -0.00077 -0.00072 2.02134 A53 1.09276 0.00000 0.00000 -0.02104 -0.02076 1.07200 A54 1.83283 0.00014 0.00000 -0.02703 -0.02689 1.80594 A55 1.79935 0.00043 0.00000 0.00566 0.00514 1.80449 D1 -2.95051 -0.00001 0.00000 0.00330 0.00334 -2.94718 D2 0.60156 0.00025 0.00000 0.00410 0.00411 0.60568 D3 -1.15989 0.00016 0.00000 0.00659 0.00661 -1.15328 D4 0.02450 -0.00022 0.00000 0.00012 0.00014 0.02464 D5 -2.70661 0.00005 0.00000 0.00093 0.00091 -2.70569 D6 1.81512 -0.00005 0.00000 0.00342 0.00341 1.81854 D7 0.00789 -0.00030 0.00000 -0.00198 -0.00201 0.00588 D8 2.97497 -0.00014 0.00000 0.00182 0.00180 2.97678 D9 -2.96880 -0.00010 0.00000 0.00107 0.00107 -2.96773 D10 -0.00172 0.00006 0.00000 0.00487 0.00488 0.00316 D11 -0.56373 -0.00008 0.00000 -0.00561 -0.00559 -0.56932 D12 1.55565 -0.00009 0.00000 -0.00829 -0.00826 1.54738 D13 -2.72276 0.00003 0.00000 -0.00771 -0.00757 -2.73033 D14 2.96557 0.00018 0.00000 -0.00457 -0.00459 2.96099 D15 -1.19823 0.00017 0.00000 -0.00726 -0.00726 -1.20549 D16 0.80655 0.00029 0.00000 -0.00667 -0.00656 0.79999 D17 1.19093 -0.00012 0.00000 -0.01429 -0.01427 1.17665 D18 -2.97288 -0.00013 0.00000 -0.01697 -0.01694 -2.98982 D19 -0.96810 -0.00001 0.00000 -0.01639 -0.01625 -0.98435 D20 1.00642 0.00011 0.00000 0.00839 0.00840 1.01482 D21 -1.32579 0.00020 0.00000 0.00882 0.00890 -1.31689 D22 3.01898 -0.00006 0.00000 0.00404 0.00403 3.02301 D23 3.13834 0.00006 0.00000 0.00717 0.00717 -3.13768 D24 0.80613 0.00015 0.00000 0.00761 0.00767 0.81380 D25 -1.13229 -0.00011 0.00000 0.00283 0.00280 -1.12950 D26 -1.11556 0.00008 0.00000 0.00960 0.00964 -1.10592 D27 2.83541 0.00017 0.00000 0.01004 0.01015 2.84556 D28 0.89700 -0.00009 0.00000 0.00526 0.00527 0.90226 D29 2.95623 -0.00002 0.00000 0.00460 0.00463 2.96086 D30 -0.00889 -0.00019 0.00000 0.00056 0.00058 -0.00831 D31 -0.62375 0.00013 0.00000 0.00040 0.00041 -0.62335 D32 2.69431 -0.00004 0.00000 -0.00364 -0.00365 2.69067 D33 1.15474 0.00040 0.00000 0.01153 0.01152 1.16626 D34 -1.81038 0.00023 0.00000 0.00749 0.00747 -1.80291 D35 -1.50953 -0.00002 0.00000 -0.00381 -0.00379 -1.51332 D36 2.76712 -0.00002 0.00000 -0.00354 -0.00351 2.76361 D37 0.60364 -0.00007 0.00000 -0.00204 -0.00198 0.60166 D38 1.21864 0.00010 0.00000 -0.00831 -0.00830 1.21034 D39 -0.78790 0.00010 0.00000 -0.00805 -0.00802 -0.79592 D40 -2.95138 0.00005 0.00000 -0.00654 -0.00648 -2.95787 D41 3.00932 -0.00006 0.00000 -0.01286 -0.01283 2.99648 D42 1.00278 -0.00006 0.00000 -0.01259 -0.01255 0.99023 D43 -1.16070 -0.00010 0.00000 -0.01109 -0.01102 -1.17172 D44 1.31606 -0.00016 0.00000 -0.00304 -0.00305 1.31302 D45 -1.02262 0.00006 0.00000 0.00383 0.00392 -1.01870 D46 -3.02829 -0.00021 0.00000 -0.00299 -0.00285 -3.03114 D47 -0.81853 0.00000 0.00000 0.00019 0.00015 -0.81838 D48 3.12598 0.00022 0.00000 0.00706 0.00712 3.13309 D49 1.12030 -0.00005 0.00000 0.00025 0.00035 1.12065 D50 -2.85106 -0.00003 0.00000 0.00047 0.00051 -2.85055 D51 1.09344 0.00019 0.00000 0.00734 0.00747 1.10091 D52 -0.91223 -0.00007 0.00000 0.00053 0.00070 -0.91152 D53 -1.72296 0.00018 0.00000 0.01074 0.01080 -1.71216 D54 2.53378 0.00004 0.00000 0.00760 0.00768 2.54146 D55 0.46631 0.00004 0.00000 0.00580 0.00588 0.47219 D56 -0.02261 -0.00002 0.00000 0.00377 0.00372 -0.01888 D57 -2.12844 0.00004 0.00000 0.00832 0.00828 -2.12015 D58 2.12702 -0.00004 0.00000 0.00757 0.00757 2.13459 D59 2.07155 0.00007 0.00000 0.00878 0.00880 2.08035 D60 -0.03428 0.00013 0.00000 0.01334 0.01336 -0.02092 D61 -2.06200 0.00005 0.00000 0.01258 0.01264 -2.04936 D62 -2.18427 0.00011 0.00000 0.01110 0.01114 -2.17313 D63 1.99308 0.00016 0.00000 0.01565 0.01570 2.00878 D64 -0.03464 0.00009 0.00000 0.01489 0.01499 -0.01966 D65 -0.49910 -0.00006 0.00000 -0.00810 -0.00822 -0.50731 D66 1.19726 0.00036 0.00000 0.00726 0.00735 1.20461 D67 1.76264 -0.00019 0.00000 -0.01937 -0.01939 1.74325 D68 -0.41831 -0.00007 0.00000 -0.02221 -0.02218 -0.44050 D69 -2.48777 -0.00013 0.00000 -0.02197 -0.02190 -2.50967 D70 0.47791 0.00003 0.00000 0.01563 0.01562 0.49353 D71 -1.27287 0.00008 0.00000 0.05204 0.05206 -1.22081 D72 0.00869 -0.00006 0.00000 -0.00708 -0.00713 0.00156 D73 1.78459 0.00036 0.00000 0.00200 0.00198 1.78656 D74 -1.92171 0.00010 0.00000 -0.00724 -0.00729 -1.92901 D75 -1.82634 0.00027 0.00000 0.00097 0.00095 -1.82538 D76 -0.05044 0.00069 0.00000 0.01005 0.01006 -0.04037 D77 2.52645 0.00043 0.00000 0.00081 0.00079 2.52724 D78 1.93946 -0.00008 0.00000 -0.00235 -0.00236 1.93710 D79 -2.56782 0.00033 0.00000 0.00673 0.00675 -2.56108 D80 0.00906 0.00008 0.00000 -0.00251 -0.00252 0.00654 D81 1.93029 0.00064 0.00000 0.03247 0.03248 1.96277 D82 -2.71238 -0.00018 0.00000 0.01506 0.01506 -2.69732 D83 -0.05520 0.00000 0.00000 0.01450 0.01451 -0.04069 D84 -1.95677 0.00065 0.00000 0.00624 0.00628 -1.95049 D85 0.04072 -0.00011 0.00000 -0.01043 -0.01043 0.03029 D86 2.74447 -0.00043 0.00000 -0.01906 -0.01904 2.72543 D87 -0.07314 0.00011 0.00000 0.01892 0.01893 -0.05421 D88 1.97498 -0.00042 0.00000 0.01846 0.01850 1.99348 D89 -2.09794 -0.00026 0.00000 0.01697 0.01697 -2.08097 D90 0.07862 -0.00008 0.00000 -0.02056 -0.02055 0.05807 D91 -1.97067 0.00004 0.00000 -0.01849 -0.01833 -1.98900 D92 2.10238 0.00002 0.00000 -0.01845 -0.01842 2.08395 D93 -1.56040 -0.00019 0.00000 -0.00761 -0.00765 -1.56806 D94 -0.43036 -0.00010 0.00000 -0.03204 -0.03212 -0.46248 D95 0.46294 -0.00045 0.00000 -0.00815 -0.00827 0.45467 D96 1.59298 -0.00035 0.00000 -0.03259 -0.03273 1.56025 D97 2.59319 -0.00029 0.00000 -0.00708 -0.00705 2.58614 D98 -2.55996 -0.00020 0.00000 -0.03151 -0.03152 -2.59147 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.066050 0.001800 NO RMS Displacement 0.015347 0.001200 NO Predicted change in Energy=-2.001720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015625 0.705475 -0.785977 2 6 0 1.134502 1.360882 0.065784 3 6 0 1.106206 -1.348711 0.049160 4 6 0 2.004996 -0.700814 -0.793287 5 1 0 2.579910 1.249741 -1.536836 6 1 0 0.974984 2.435132 -0.018688 7 1 0 0.938742 -2.422166 -0.037736 8 1 0 2.562553 -1.247306 -1.546886 9 6 0 0.790624 -0.767972 1.404607 10 1 0 1.549921 -1.142428 2.122545 11 1 0 -0.182760 -1.157964 1.762781 12 6 0 0.792420 0.772626 1.409708 13 1 0 1.537168 1.141255 2.145636 14 1 0 -0.187707 1.162203 1.751538 15 6 0 -0.646099 -0.701318 -0.952558 16 1 0 -0.429325 -1.415112 -1.725548 17 6 0 -0.660467 0.699501 -0.958634 18 1 0 -0.430110 1.419881 -1.719634 19 8 0 -1.689996 1.158195 -0.109951 20 8 0 -1.674627 -1.171378 -0.104115 21 6 0 -2.319161 -0.009938 0.481865 22 1 0 -2.128626 -0.005519 1.563695 23 1 0 -3.375938 -0.016945 0.182336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389760 0.000000 3 C 2.396701 2.709792 0.000000 4 C 1.406348 2.397155 1.391873 0.000000 5 H 1.085556 2.161006 3.382180 2.165192 0.000000 6 H 2.159486 1.089309 3.786726 3.390441 2.507132 7 H 3.391412 3.789524 1.089908 2.161205 4.292276 8 H 2.165978 3.382702 2.163005 1.085096 2.497127 9 C 2.910384 2.538252 1.508008 2.511961 3.990589 10 H 3.477230 3.266405 2.130343 2.983989 4.491594 11 H 3.847267 3.310523 2.152746 3.395400 4.931213 12 C 2.514314 1.506386 2.539611 2.914542 3.479207 13 H 3.002197 2.129827 3.283424 3.499907 3.828797 14 H 3.391498 2.151622 3.298028 3.841212 4.298927 15 C 3.015226 2.908647 2.119700 2.655875 3.815121 16 H 3.370083 3.655211 2.347733 2.702822 4.023996 17 C 2.681663 2.169970 2.886512 3.015446 3.337233 18 H 2.713616 2.374702 3.626844 3.359347 3.020362 19 O 3.793889 2.837209 3.758808 4.192353 4.502941 20 O 4.195888 3.785818 2.790694 3.773065 5.100549 21 C 4.572703 3.738992 3.703064 4.560883 5.446360 22 H 4.816772 3.841718 3.816034 4.808911 5.775749 23 H 5.525258 4.717633 4.677708 5.511258 6.327098 6 7 8 9 10 6 H 0.000000 7 H 4.857470 0.000000 8 H 4.291399 2.508902 0.000000 9 C 3.509934 2.199693 3.475745 0.000000 10 H 4.208844 2.584199 3.808037 1.110038 0.000000 11 H 4.174247 2.469379 4.301002 1.108087 1.769705 12 C 2.199448 3.510442 3.994364 1.540608 2.179307 13 H 2.583500 4.221753 4.515679 2.179817 2.283835 14 H 2.471012 4.161500 4.924353 2.191590 2.910038 15 C 3.652033 2.511958 3.308591 2.761312 3.804384 16 H 4.439575 2.394676 3.001901 3.421248 4.335849 17 C 2.563321 3.626338 3.811030 3.137523 4.215706 18 H 2.428629 4.411786 4.012450 4.004719 5.024767 19 O 2.956521 4.442348 5.092679 3.486758 4.557846 20 O 4.476009 2.898029 4.476723 2.918295 3.918745 21 C 4.132833 4.086901 5.429368 3.331191 4.352489 22 H 4.253600 4.220605 5.764105 3.021368 3.890576 23 H 4.998361 4.944692 6.306319 4.406612 5.412505 11 12 13 14 15 11 H 0.000000 12 C 2.191532 0.000000 13 H 2.896746 1.110013 0.000000 14 H 2.320199 1.108722 1.769448 0.000000 15 C 2.792180 3.134030 4.214325 3.315866 0.000000 16 H 3.506473 4.013562 5.038667 4.334865 1.074246 17 C 3.329336 2.779437 3.829000 2.789736 1.400906 18 H 4.339778 3.421446 4.346048 3.489153 2.265953 19 O 3.338184 2.936054 3.937327 2.392076 2.292923 20 O 2.389801 3.486708 4.552503 3.331663 1.413748 21 C 2.742794 3.339945 4.354842 2.743916 2.309700 22 H 2.270277 3.026834 3.884815 2.272889 3.002258 23 H 3.741138 4.416454 5.416141 3.744008 3.034530 16 17 18 19 20 16 H 0.000000 17 C 2.261232 0.000000 18 H 2.834999 1.072909 0.000000 19 O 3.289582 1.410883 2.060793 0.000000 20 O 2.058939 2.293232 3.297476 2.329631 0.000000 21 C 3.227796 2.308593 3.234113 1.452800 1.451806 22 H 3.961527 3.002447 3.961940 2.085118 2.084930 23 H 3.778547 3.031318 3.789440 2.075761 2.075868 21 22 23 21 C 0.000000 22 H 1.098490 0.000000 23 H 1.098428 1.861202 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 2.034987 0.681355 -0.707065 2 6 0 1.117943 1.355131 0.090738 3 6 0 1.071477 -1.354172 0.112967 4 6 0 2.014859 -0.724788 -0.694013 5 1 0 2.639072 1.210614 -1.437408 6 1 0 0.970283 2.428957 -0.017373 7 1 0 0.900926 -2.427747 0.033922 8 1 0 2.604702 -1.286139 -1.411232 9 6 0 0.694164 -0.750970 1.442579 10 1 0 1.414850 -1.119257 2.202290 11 1 0 -0.298262 -1.129359 1.758442 12 6 0 0.706520 0.789487 1.424896 13 1 0 1.417011 1.164548 2.190833 14 1 0 -0.286371 1.190355 1.712536 15 6 0 -0.625234 -0.711048 -0.982794 16 1 0 -0.375986 -1.437831 -1.733572 17 6 0 -0.629457 0.689580 -1.010357 18 1 0 -0.357163 1.396874 -1.769780 19 8 0 -1.695957 1.167555 -0.219970 20 8 0 -1.697241 -1.161713 -0.178814 21 6 0 -2.361454 0.012509 0.357622 22 1 0 -2.223949 0.032139 1.447295 23 1 0 -3.402366 0.007601 0.006878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9011043 1.0980361 1.0231776 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 383.3946800438 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002559 -0.001697 0.002145 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.540731973621E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.000225449 0.000130751 0.000244329 2 6 0.000080087 0.000079500 -0.000536196 3 6 0.000308277 0.000137226 -0.000115044 4 6 0.000199777 0.000042952 0.000165992 5 1 -0.000057712 -0.000007992 -0.000035054 6 1 -0.000083085 -0.000101689 0.000002642 7 1 0.000159233 -0.000120431 0.000114394 8 1 -0.000067145 0.000026165 -0.000051676 9 6 0.000143888 -0.000105860 0.000097928 10 1 0.000000416 -0.000094323 -0.000025141 11 1 -0.000154791 -0.000060231 0.000293171 12 6 -0.000090425 0.000167723 -0.000068590 13 1 0.000032600 0.000039437 -0.000001158 14 1 -0.000040910 0.000048294 0.000169380 15 6 -0.000164722 -0.000156785 -0.000503902 16 1 -0.000174663 0.000105597 -0.000297979 17 6 0.000201019 -0.000300179 0.000260274 18 1 0.000138722 -0.000095985 0.000314376 19 8 0.000311668 0.000233498 0.000122948 20 8 -0.000361348 0.000081183 0.000297106 21 6 -0.000300432 -0.000043732 0.000064656 22 1 0.000152747 0.000014037 -0.000596193 23 1 -0.000007752 -0.000019155 0.000083739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596193 RMS 0.000193535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533607 RMS 0.000109194 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13032 -0.00044 0.00057 0.00110 0.00231 Eigenvalues --- 0.00549 0.01063 0.01116 0.01200 0.01545 Eigenvalues --- 0.01683 0.01711 0.01814 0.02235 0.02278 Eigenvalues --- 0.02428 0.02527 0.02603 0.02823 0.03080 Eigenvalues --- 0.03183 0.03532 0.03703 0.03969 0.04154 Eigenvalues --- 0.04363 0.04490 0.04828 0.04881 0.05235 Eigenvalues --- 0.05478 0.05651 0.06142 0.07372 0.09095 Eigenvalues --- 0.10159 0.10185 0.10798 0.13149 0.14355 Eigenvalues --- 0.19260 0.19659 0.22960 0.23198 0.23545 Eigenvalues --- 0.24253 0.25649 0.26115 0.26267 0.26289 Eigenvalues --- 0.26523 0.26723 0.27414 0.27836 0.28844 Eigenvalues --- 0.31005 0.31793 0.32114 0.33932 0.41299 Eigenvalues --- 0.42653 0.48560 0.57814 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R7 R1 1 0.60185 0.57580 -0.17836 -0.16263 -0.16223 R2 D77 D79 D82 D86 1 0.15982 0.12545 -0.12271 -0.09893 0.09471 RFO step: Lambda0=3.385638872D-07 Lambda=-4.75943797D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.02468104 RMS(Int)= 0.00075435 Iteration 2 RMS(Cart)= 0.00065188 RMS(Int)= 0.00044490 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00044490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62627 -0.00031 0.00000 0.00283 0.00296 2.62922 R2 2.65761 0.00001 0.00000 0.00043 0.00072 2.65833 R3 2.05140 -0.00001 0.00000 -0.00050 -0.00050 2.05090 R4 2.05850 -0.00009 0.00000 0.00003 0.00003 2.05852 R5 2.84666 0.00004 0.00000 0.00067 0.00045 2.84710 R6 4.10065 -0.00033 0.00000 -0.06590 -0.06613 4.03452 R7 2.63026 0.00001 0.00000 -0.00164 -0.00150 2.62876 R8 2.05963 0.00009 0.00000 -0.00043 -0.00043 2.05920 R9 2.84972 0.00017 0.00000 -0.00263 -0.00291 2.84681 R10 4.00565 0.00053 0.00000 0.05327 0.05337 4.05902 R11 2.05053 -0.00001 0.00000 0.00051 0.00051 2.05104 R12 2.09767 0.00002 0.00000 -0.00015 -0.00015 2.09751 R13 2.09398 0.00028 0.00000 0.00017 -0.00070 2.09329 R14 2.91133 0.00017 0.00000 -0.00084 -0.00236 2.90897 R15 4.29020 0.00011 0.00000 0.19869 0.19909 4.48929 R16 2.09762 0.00003 0.00000 0.00075 0.00075 2.09837 R17 2.09518 -0.00003 0.00000 -0.00278 -0.00326 2.09192 R18 4.29514 -0.00004 0.00000 0.18276 0.18361 4.47875 R19 2.03003 0.00011 0.00000 -0.00137 -0.00137 2.02867 R20 2.64733 -0.00010 0.00000 -0.00194 -0.00204 2.64529 R21 2.67160 0.00029 0.00000 -0.00178 -0.00137 2.67023 R22 2.02750 -0.00026 0.00000 0.00090 0.00090 2.02840 R23 2.66618 0.00001 0.00000 0.00335 0.00342 2.66961 R24 2.74539 0.00009 0.00000 0.00029 0.00021 2.74561 R25 2.74352 -0.00006 0.00000 0.00105 0.00124 2.74476 R26 2.07585 -0.00033 0.00000 -0.00246 -0.00206 2.07379 R27 2.07573 -0.00002 0.00000 0.00148 0.00148 2.07720 A1 2.06005 0.00009 0.00000 -0.00271 -0.00284 2.05721 A2 2.11419 -0.00005 0.00000 0.00093 0.00098 2.11517 A3 2.09634 -0.00005 0.00000 0.00118 0.00124 2.09758 A4 2.10644 0.00001 0.00000 0.00164 0.00167 2.10811 A5 2.10203 0.00003 0.00000 -0.00720 -0.00757 2.09446 A6 1.66230 0.00003 0.00000 0.00428 0.00468 1.66698 A7 2.00539 -0.00002 0.00000 -0.00068 -0.00044 2.00494 A8 1.71412 -0.00002 0.00000 -0.00821 -0.00833 1.70579 A9 1.68535 -0.00004 0.00000 0.01981 0.01947 1.70482 A10 2.10531 0.00004 0.00000 0.00067 0.00074 2.10605 A11 2.09428 -0.00002 0.00000 0.00486 0.00453 2.09881 A12 1.67661 0.00002 0.00000 -0.00648 -0.00609 1.67052 A13 2.00292 -0.00004 0.00000 0.00076 0.00091 2.00382 A14 1.70733 0.00005 0.00000 0.00429 0.00424 1.71157 A15 1.70535 -0.00002 0.00000 -0.01262 -0.01298 1.69237 A16 2.05692 -0.00002 0.00000 0.00168 0.00156 2.05848 A17 2.09825 -0.00001 0.00000 -0.00110 -0.00105 2.09720 A18 2.11498 0.00001 0.00000 -0.00075 -0.00069 2.11430 A19 1.88418 0.00000 0.00000 0.00080 0.00084 1.88502 A20 1.91647 0.00006 0.00000 0.00103 0.00149 1.91796 A21 1.96908 -0.00008 0.00000 -0.00048 -0.00031 1.96877 A22 1.84740 0.00000 0.00000 -0.00087 -0.00068 1.84673 A23 1.91176 0.00004 0.00000 0.00133 0.00135 1.91311 A24 1.93040 -0.00001 0.00000 -0.00177 -0.00263 1.92777 A25 2.14827 -0.00015 0.00000 0.01895 0.01880 2.16707 A26 1.96906 0.00000 0.00000 0.00086 0.00100 1.97006 A27 1.88540 0.00000 0.00000 -0.00284 -0.00283 1.88258 A28 1.91622 -0.00002 0.00000 0.00384 0.00431 1.92052 A29 1.91247 0.00000 0.00000 -0.00189 -0.00193 1.91054 A30 1.92982 0.00002 0.00000 0.00038 -0.00059 1.92923 A31 1.84629 0.00000 0.00000 -0.00056 -0.00013 1.84616 A32 2.15184 0.00001 0.00000 0.01375 0.01265 2.16448 A33 1.54109 0.00029 0.00000 -0.00743 -0.00739 1.53370 A34 1.89223 -0.00032 0.00000 -0.01748 -0.01759 1.87464 A35 1.78878 0.00011 0.00000 0.00944 0.00966 1.79844 A36 2.29611 -0.00008 0.00000 0.00432 0.00423 2.30033 A37 1.93662 0.00010 0.00000 0.00621 0.00630 1.94292 A38 1.90457 -0.00004 0.00000 0.00062 0.00035 1.90492 A39 1.86945 0.00034 0.00000 0.01868 0.01873 1.88818 A40 1.52338 -0.00028 0.00000 0.00107 0.00109 1.52447 A41 1.79316 -0.00011 0.00000 -0.00572 -0.00583 1.78733 A42 2.30805 -0.00002 0.00000 -0.00560 -0.00557 2.30249 A43 1.90706 0.00007 0.00000 0.00141 0.00124 1.90831 A44 1.94447 -0.00005 0.00000 -0.00494 -0.00496 1.93951 A45 1.87512 -0.00003 0.00000 -0.00124 -0.00152 1.87360 A46 1.87467 -0.00005 0.00000 0.00162 0.00093 1.87560 A47 1.86143 0.00004 0.00000 0.00152 0.00090 1.86233 A48 1.89952 -0.00020 0.00000 0.00243 0.00270 1.90222 A49 1.88672 0.00016 0.00000 0.00100 0.00097 1.88769 A50 1.90045 0.00006 0.00000 0.00359 0.00392 1.90437 A51 1.88804 -0.00005 0.00000 -0.00238 -0.00221 1.88583 A52 2.02134 -0.00001 0.00000 -0.00566 -0.00585 2.01549 A53 1.07200 0.00007 0.00000 -0.05418 -0.05290 1.01910 A54 1.80594 0.00018 0.00000 -0.05179 -0.05237 1.75357 A55 1.80449 0.00011 0.00000 -0.03141 -0.03301 1.77148 D1 -2.94718 0.00002 0.00000 -0.00280 -0.00269 -2.94986 D2 0.60568 -0.00001 0.00000 0.01503 0.01493 0.62060 D3 -1.15328 0.00001 0.00000 -0.00946 -0.00923 -1.16251 D4 0.02464 0.00000 0.00000 -0.00671 -0.00667 0.01797 D5 -2.70569 -0.00003 0.00000 0.01112 0.01094 -2.69475 D6 1.81854 0.00000 0.00000 -0.01337 -0.01322 1.80531 D7 0.00588 0.00005 0.00000 -0.00508 -0.00515 0.00073 D8 2.97678 -0.00002 0.00000 -0.00630 -0.00638 2.97040 D9 -2.96773 0.00007 0.00000 -0.00119 -0.00118 -2.96892 D10 0.00316 0.00000 0.00000 -0.00241 -0.00241 0.00075 D11 -0.56932 0.00000 0.00000 -0.03092 -0.03090 -0.60022 D12 1.54738 0.00000 0.00000 -0.03470 -0.03463 1.51275 D13 -2.73033 -0.00002 0.00000 -0.03490 -0.03408 -2.76441 D14 2.96099 -0.00004 0.00000 -0.01470 -0.01488 2.94611 D15 -1.20549 -0.00004 0.00000 -0.01848 -0.01862 -1.22410 D16 0.79999 -0.00005 0.00000 -0.01868 -0.01806 0.78192 D17 1.17665 0.00001 0.00000 -0.01523 -0.01516 1.16149 D18 -2.98982 0.00001 0.00000 -0.01901 -0.01890 -3.00873 D19 -0.98435 -0.00001 0.00000 -0.01921 -0.01835 -1.00270 D20 1.01482 -0.00007 0.00000 0.01255 0.01272 1.02754 D21 -1.31689 -0.00002 0.00000 0.01388 0.01382 -1.30306 D22 3.02301 0.00010 0.00000 0.01892 0.01888 3.04188 D23 -3.13768 -0.00006 0.00000 0.01358 0.01383 -3.12385 D24 0.81380 -0.00001 0.00000 0.01492 0.01494 0.82873 D25 -1.12950 0.00010 0.00000 0.01996 0.01999 -1.10951 D26 -1.10592 -0.00010 0.00000 0.01556 0.01589 -1.09003 D27 2.84556 -0.00005 0.00000 0.01690 0.01699 2.86255 D28 0.90226 0.00007 0.00000 0.02193 0.02205 0.92431 D29 2.96086 0.00002 0.00000 -0.00800 -0.00801 2.95286 D30 -0.00831 0.00010 0.00000 -0.00674 -0.00673 -0.01504 D31 -0.62335 -0.00004 0.00000 0.00853 0.00863 -0.61471 D32 2.69067 0.00003 0.00000 0.00980 0.00991 2.70057 D33 1.16626 -0.00006 0.00000 -0.00917 -0.00937 1.15689 D34 -1.80291 0.00001 0.00000 -0.00791 -0.00810 -1.81101 D35 -1.51332 -0.00002 0.00000 -0.02642 -0.02642 -1.53974 D36 2.76361 -0.00005 0.00000 -0.02636 -0.02687 2.73674 D37 0.60166 -0.00003 0.00000 -0.02450 -0.02434 0.57731 D38 1.21034 -0.00007 0.00000 -0.01090 -0.01082 1.19952 D39 -0.79592 -0.00010 0.00000 -0.01085 -0.01126 -0.80718 D40 -2.95787 -0.00007 0.00000 -0.00898 -0.00874 -2.96661 D41 2.99648 -0.00003 0.00000 -0.01222 -0.01233 2.98415 D42 0.99023 -0.00006 0.00000 -0.01217 -0.01277 0.97745 D43 -1.17172 -0.00003 0.00000 -0.01030 -0.01025 -1.18197 D44 1.31302 -0.00002 0.00000 0.00786 0.00803 1.32105 D45 -1.01870 0.00004 0.00000 0.01119 0.01110 -1.00761 D46 -3.03114 0.00015 0.00000 0.01306 0.01331 -3.01783 D47 -0.81838 -0.00007 0.00000 0.00775 0.00778 -0.81060 D48 3.13309 -0.00002 0.00000 0.01107 0.01084 -3.13925 D49 1.12065 0.00010 0.00000 0.01295 0.01306 1.13371 D50 -2.85055 -0.00004 0.00000 0.00881 0.00879 -2.84176 D51 1.10091 0.00001 0.00000 0.01213 0.01186 1.11277 D52 -0.91152 0.00013 0.00000 0.01401 0.01407 -0.89746 D53 -1.71216 0.00010 0.00000 0.00266 0.00313 -1.70903 D54 2.54146 0.00007 0.00000 0.00169 0.00178 2.54324 D55 0.47219 0.00003 0.00000 0.00154 0.00195 0.47414 D56 -0.01888 0.00001 0.00000 0.03359 0.03349 0.01461 D57 -2.12015 0.00001 0.00000 0.03794 0.03776 -2.08239 D58 2.13459 0.00000 0.00000 0.03951 0.03941 2.17400 D59 2.08035 -0.00002 0.00000 0.03521 0.03530 2.11565 D60 -0.02092 -0.00002 0.00000 0.03956 0.03956 0.01864 D61 -2.04936 -0.00003 0.00000 0.04114 0.04121 -2.00815 D62 -2.17313 0.00000 0.00000 0.03392 0.03375 -2.13938 D63 2.00878 0.00000 0.00000 0.03827 0.03801 2.04680 D64 -0.01966 -0.00001 0.00000 0.03984 0.03966 0.02000 D65 -0.50731 -0.00003 0.00000 -0.01526 -0.01585 -0.52316 D66 1.20461 0.00001 0.00000 -0.03359 -0.03238 1.17223 D67 1.74325 -0.00008 0.00000 -0.06265 -0.06338 1.67987 D68 -0.44050 -0.00008 0.00000 -0.06675 -0.06732 -0.50782 D69 -2.50967 -0.00009 0.00000 -0.06438 -0.06463 -2.57430 D70 0.49353 0.00010 0.00000 0.04369 0.04412 0.53765 D71 -1.22081 -0.00005 0.00000 0.09582 0.09493 -1.12588 D72 0.00156 0.00005 0.00000 -0.01235 -0.01242 -0.01086 D73 1.78656 -0.00002 0.00000 0.00494 0.00490 1.79147 D74 -1.92901 -0.00002 0.00000 -0.01552 -0.01550 -1.94451 D75 -1.82538 0.00000 0.00000 0.01352 0.01348 -1.81190 D76 -0.04037 -0.00008 0.00000 0.03081 0.03081 -0.00957 D77 2.52724 -0.00007 0.00000 0.01035 0.01040 2.53764 D78 1.93710 0.00000 0.00000 -0.00975 -0.00975 1.92735 D79 -2.56108 -0.00007 0.00000 0.00754 0.00757 -2.55350 D80 0.00654 -0.00007 0.00000 -0.01293 -0.01283 -0.00630 D81 1.96277 -0.00024 0.00000 0.03107 0.03083 1.99360 D82 -2.69732 0.00015 0.00000 0.02814 0.02810 -2.66922 D83 -0.04069 0.00009 0.00000 0.04605 0.04595 0.00526 D84 -1.95049 -0.00034 0.00000 -0.04447 -0.04445 -1.99494 D85 0.03029 0.00001 0.00000 -0.02552 -0.02555 0.00474 D86 2.72543 0.00002 0.00000 -0.04217 -0.04216 2.68327 D87 -0.05421 0.00004 0.00000 0.05283 0.05276 -0.00145 D88 1.99348 0.00003 0.00000 0.05911 0.05925 2.05274 D89 -2.08097 -0.00001 0.00000 0.05432 0.05439 -2.02658 D90 0.05807 -0.00008 0.00000 -0.06040 -0.06037 -0.00229 D91 -1.98900 0.00010 0.00000 -0.06592 -0.06606 -2.05506 D92 2.08395 0.00010 0.00000 -0.05964 -0.05987 2.02408 D93 -1.56806 0.00008 0.00000 0.03050 0.02901 -1.53905 D94 -0.46248 0.00019 0.00000 -0.03800 -0.03669 -0.49917 D95 0.45467 0.00006 0.00000 0.03559 0.03373 0.48840 D96 1.56025 0.00017 0.00000 -0.03291 -0.03197 1.52828 D97 2.58614 0.00003 0.00000 0.03127 0.02975 2.61589 D98 -2.59147 0.00014 0.00000 -0.03723 -0.03595 -2.62742 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.174981 0.001800 NO RMS Displacement 0.024640 0.001200 NO Predicted change in Energy=-1.088690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003997 0.710434 -0.794310 2 6 0 1.115533 1.354044 0.061368 3 6 0 1.132674 -1.354845 0.056156 4 6 0 2.012834 -0.696265 -0.796303 5 1 0 2.553642 1.260605 -1.551316 6 1 0 0.939250 2.425828 -0.021253 7 1 0 0.974412 -2.429485 -0.030503 8 1 0 2.570060 -1.237018 -1.554656 9 6 0 0.809267 -0.775279 1.408544 10 1 0 1.562616 -1.151078 2.131901 11 1 0 -0.166897 -1.162570 1.760896 12 6 0 0.810833 0.764069 1.413773 13 1 0 1.579328 1.130911 2.126412 14 1 0 -0.156115 1.152128 1.787761 15 6 0 -0.656053 -0.705487 -0.940057 16 1 0 -0.440537 -1.423043 -1.708900 17 6 0 -0.649747 0.694325 -0.941965 18 1 0 -0.420888 1.409416 -1.709053 19 8 0 -1.675699 1.167907 -0.094116 20 8 0 -1.682285 -1.163090 -0.083271 21 6 0 -2.346231 0.006590 0.465067 22 1 0 -2.221222 0.012631 1.555308 23 1 0 -3.385938 0.006594 0.108321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391325 0.000000 3 C 2.397472 2.708948 0.000000 4 C 1.406728 2.396771 1.391078 0.000000 5 H 1.085291 2.162785 3.382853 2.166069 0.000000 6 H 2.161916 1.089322 3.786409 3.391275 2.510996 7 H 3.391539 3.787274 1.089682 2.160746 4.292272 8 H 2.165900 3.382423 2.162101 1.085364 2.497678 9 C 2.913295 2.538247 1.506466 2.513198 3.993549 10 H 3.496105 3.280644 2.129574 2.997320 4.512696 11 H 3.840573 3.296417 2.152206 3.392335 4.923805 12 C 2.510408 1.506623 2.537026 2.908920 3.475008 13 H 2.981235 2.128216 3.265646 3.474012 3.806808 14 H 3.395330 2.153669 3.308224 3.846854 4.301626 15 C 3.016942 2.895346 2.147941 2.672772 3.813305 16 H 3.371045 3.642446 2.365390 2.716629 4.023917 17 C 2.657898 2.134975 2.893505 3.007374 3.309635 18 H 2.684287 2.344791 3.629140 3.345147 2.982424 19 O 3.773555 2.801749 3.778071 4.192074 4.474299 20 O 4.195753 3.766254 2.824926 3.792130 5.096326 21 C 4.583220 3.736631 3.758123 4.592005 5.444916 22 H 4.884680 3.894249 3.919957 4.894878 5.831627 23 H 5.510130 4.699050 4.719544 5.518977 6.293294 6 7 8 9 10 6 H 0.000000 7 H 4.855449 0.000000 8 H 4.292704 2.508210 0.000000 9 C 3.508319 2.198755 3.477665 0.000000 10 H 4.221245 2.579980 3.822699 1.109957 0.000000 11 H 4.156467 2.473210 4.299926 1.107719 1.768896 12 C 2.199371 3.508772 3.988835 1.539358 2.179146 13 H 2.588237 4.206498 4.487639 2.177588 2.282057 14 H 2.468738 4.172784 4.930700 2.188759 2.894345 15 C 3.632399 2.541234 3.326870 2.769108 3.815490 16 H 4.423322 2.414958 3.020280 3.420536 4.340315 17 C 2.524029 3.636873 3.804292 3.132627 4.212922 18 H 2.394105 4.416056 3.996651 4.000698 5.024275 19 O 2.902694 4.468597 5.093458 3.494140 4.562842 20 O 4.444843 2.943566 4.500321 2.929803 3.928934 21 C 4.108967 4.148098 5.458549 3.385061 4.404272 22 H 4.277575 4.323285 5.847211 3.134678 4.000513 23 H 4.957493 4.996639 6.307613 4.461127 5.470217 11 12 13 14 15 11 H 0.000000 12 C 2.188239 0.000000 13 H 2.905677 1.110411 0.000000 14 H 2.314879 1.106998 1.768304 0.000000 15 C 2.782687 3.138768 4.215746 3.337913 0.000000 16 H 3.490303 4.012539 5.031119 4.351901 1.073524 17 C 3.314614 2.772663 3.817633 2.811522 1.399828 18 H 4.326681 3.418428 4.334654 3.516249 2.262625 19 O 3.338963 2.935924 3.940471 2.418852 2.294537 20 O 2.386914 3.488656 4.558867 3.345175 1.413024 21 C 2.792061 3.382435 4.408421 2.803281 2.310439 22 H 2.375629 3.126986 4.002610 2.370053 3.031879 23 H 3.802654 4.459917 5.476372 3.816350 3.009723 16 17 18 19 20 16 H 0.000000 17 C 2.261683 0.000000 18 H 2.832527 1.073385 0.000000 19 O 3.293353 1.412694 2.059345 0.000000 20 O 2.062082 2.292048 3.294249 2.331032 0.000000 21 C 3.225159 2.308847 3.225162 1.452913 1.452463 22 H 3.985856 3.028301 3.980988 2.086350 2.087514 23 H 3.744535 3.010452 3.749972 2.077149 2.075404 21 22 23 21 C 0.000000 22 H 1.097401 0.000000 23 H 1.099209 1.857518 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 2.015852 0.719015 -0.705798 2 6 0 1.086690 1.354387 0.111972 3 6 0 1.107755 -1.354339 0.084416 4 6 0 2.026692 -0.687605 -0.719399 5 1 0 2.600243 1.276206 -1.430974 6 1 0 0.913090 2.426675 0.030202 7 1 0 0.955274 -2.428343 -0.018887 8 1 0 2.620208 -1.221278 -1.454889 9 6 0 0.719392 -0.786745 1.424734 10 1 0 1.437877 -1.168038 2.179982 11 1 0 -0.271945 -1.177985 1.726768 12 6 0 0.718607 0.752502 1.443197 13 1 0 1.451719 1.113929 2.194815 14 1 0 -0.265614 1.136405 1.773913 15 6 0 -0.632279 -0.698135 -0.990446 16 1 0 -0.379342 -1.408841 -1.754236 17 6 0 -0.627799 0.701647 -0.980078 18 1 0 -0.363571 1.423532 -1.729225 19 8 0 -1.693686 1.166933 -0.178143 20 8 0 -1.697603 -1.164076 -0.187563 21 6 0 -2.388553 0.000206 0.338445 22 1 0 -2.315720 -0.003019 1.433422 23 1 0 -3.410052 0.002289 -0.067505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9046699 1.0934411 1.0182817 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 383.1506368657 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.011623 -0.001727 -0.003660 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.529522624868E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.000451888 -0.000938891 -0.000094207 2 6 -0.000272623 -0.000217422 -0.000559771 3 6 -0.000403965 -0.000262241 -0.000625157 4 6 -0.000110179 0.000718833 -0.000067807 5 1 -0.000003621 -0.000038487 0.000040375 6 1 0.000327988 0.000246629 0.000139547 7 1 0.000032079 0.000059190 -0.000052565 8 1 0.000007154 0.000046195 0.000060288 9 6 0.000089738 -0.000562608 0.000158373 10 1 0.000054732 -0.000060241 0.000069770 11 1 -0.000628823 -0.000342911 0.000172980 12 6 0.000447352 0.000598851 0.000637276 13 1 -0.000008943 0.000182688 0.000072656 14 1 -0.000815974 0.000247193 0.000012209 15 6 0.000405756 -0.000818212 0.000243315 16 1 0.000128223 -0.000104854 0.000313981 17 6 0.000265497 0.001895757 0.000104608 18 1 -0.000469218 -0.000043977 -0.000654841 19 8 -0.000493566 -0.000686975 0.000357322 20 8 0.000057546 -0.000113733 0.000115235 21 6 -0.000075104 0.000204720 0.000041895 22 1 0.000998917 -0.000128363 -0.000601780 23 1 0.000015144 0.000118858 0.000116297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895757 RMS 0.000437327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884035 RMS 0.000192719 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13027 0.00044 0.00110 0.00137 0.00238 Eigenvalues --- 0.00558 0.01064 0.01118 0.01200 0.01546 Eigenvalues --- 0.01683 0.01708 0.01812 0.02235 0.02279 Eigenvalues --- 0.02428 0.02526 0.02602 0.02815 0.03079 Eigenvalues --- 0.03182 0.03536 0.03693 0.03969 0.04154 Eigenvalues --- 0.04365 0.04489 0.04823 0.04880 0.05237 Eigenvalues --- 0.05485 0.05650 0.06137 0.07372 0.09096 Eigenvalues --- 0.10159 0.10186 0.10792 0.13139 0.14322 Eigenvalues --- 0.19242 0.19657 0.22943 0.23171 0.23526 Eigenvalues --- 0.24243 0.25620 0.26115 0.26265 0.26271 Eigenvalues --- 0.26522 0.26719 0.27414 0.27841 0.28838 Eigenvalues --- 0.30912 0.31781 0.32095 0.33917 0.41298 Eigenvalues --- 0.42656 0.48553 0.57816 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R7 R1 1 -0.59977 -0.57785 0.17818 0.16313 0.16167 R2 D77 D79 D82 D86 1 -0.15969 -0.12586 0.12309 0.09933 -0.09648 RFO step: Lambda0=2.998833126D-06 Lambda=-2.55458147D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01875694 RMS(Int)= 0.00059885 Iteration 2 RMS(Cart)= 0.00049337 RMS(Int)= 0.00038999 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00038999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 0.00048 0.00000 -0.00040 -0.00028 2.62894 R2 2.65833 -0.00046 0.00000 -0.00101 -0.00078 2.65755 R3 2.05090 -0.00005 0.00000 -0.00011 -0.00011 2.05079 R4 2.05852 0.00018 0.00000 0.00075 0.00075 2.05927 R5 2.84710 0.00049 0.00000 0.00230 0.00201 2.84912 R6 4.03452 0.00026 0.00000 0.00138 0.00127 4.03579 R7 2.62876 0.00016 0.00000 -0.00200 -0.00189 2.62686 R8 2.05920 -0.00006 0.00000 -0.00070 -0.00070 2.05850 R9 2.84681 0.00031 0.00000 0.00181 0.00151 2.84832 R10 4.05902 -0.00054 0.00000 0.00911 0.00906 4.06808 R11 2.05104 -0.00006 0.00000 0.00017 0.00017 2.05122 R12 2.09751 0.00010 0.00000 0.00021 0.00021 2.09773 R13 2.09329 0.00027 0.00000 0.00280 0.00208 2.09537 R14 2.90897 0.00076 0.00000 0.00558 0.00424 2.91320 R15 4.48929 -0.00032 0.00000 -0.17307 -0.17256 4.31673 R16 2.09837 0.00010 0.00000 -0.00034 -0.00034 2.09803 R17 2.09192 0.00048 0.00000 0.00359 0.00300 2.09493 R18 4.47875 -0.00018 0.00000 -0.16638 -0.16574 4.31301 R19 2.02867 -0.00013 0.00000 -0.00110 -0.00110 2.02756 R20 2.64529 0.00088 0.00000 0.00191 0.00178 2.64707 R21 2.67023 -0.00002 0.00000 -0.00298 -0.00267 2.66756 R22 2.02840 0.00034 0.00000 0.00068 0.00068 2.02909 R23 2.66961 0.00007 0.00000 0.00084 0.00108 2.67068 R24 2.74561 -0.00023 0.00000 -0.00175 -0.00164 2.74396 R25 2.74476 0.00009 0.00000 -0.00006 0.00010 2.74485 R26 2.07379 -0.00042 0.00000 -0.00096 -0.00047 2.07332 R27 2.07720 -0.00005 0.00000 -0.00187 -0.00187 2.07533 A1 2.05721 0.00006 0.00000 0.00080 0.00069 2.05791 A2 2.11517 -0.00002 0.00000 -0.00050 -0.00045 2.11472 A3 2.09758 -0.00004 0.00000 -0.00036 -0.00031 2.09727 A4 2.10811 0.00012 0.00000 -0.00207 -0.00203 2.10608 A5 2.09446 -0.00006 0.00000 0.00107 0.00091 2.09537 A6 1.66698 0.00008 0.00000 0.00366 0.00399 1.67097 A7 2.00494 -0.00012 0.00000 -0.00146 -0.00132 2.00362 A8 1.70579 0.00004 0.00000 0.00190 0.00183 1.70762 A9 1.70482 0.00002 0.00000 0.00034 -0.00004 1.70478 A10 2.10605 0.00005 0.00000 0.00064 0.00070 2.10674 A11 2.09881 0.00001 0.00000 0.00071 0.00055 2.09936 A12 1.67052 0.00002 0.00000 -0.00516 -0.00483 1.66569 A13 2.00382 -0.00006 0.00000 0.00038 0.00051 2.00433 A14 1.71157 -0.00001 0.00000 0.00070 0.00064 1.71221 A15 1.69237 -0.00001 0.00000 0.00042 0.00005 1.69243 A16 2.05848 0.00021 0.00000 0.00076 0.00065 2.05913 A17 2.09720 -0.00013 0.00000 -0.00068 -0.00063 2.09657 A18 2.11430 -0.00007 0.00000 0.00002 0.00007 2.11437 A19 1.88502 0.00006 0.00000 -0.00029 -0.00026 1.88476 A20 1.91796 -0.00004 0.00000 -0.00087 -0.00068 1.91728 A21 1.96877 -0.00009 0.00000 -0.00052 -0.00024 1.96852 A22 1.84673 -0.00002 0.00000 -0.00130 -0.00104 1.84568 A23 1.91311 -0.00001 0.00000 -0.00057 -0.00067 1.91244 A24 1.92777 0.00010 0.00000 0.00341 0.00276 1.93053 A25 2.16707 -0.00024 0.00000 -0.01933 -0.01934 2.14774 A26 1.97006 -0.00014 0.00000 -0.00163 -0.00137 1.96870 A27 1.88258 0.00004 0.00000 -0.00014 -0.00011 1.88247 A28 1.92052 0.00002 0.00000 -0.00101 -0.00085 1.91967 A29 1.91054 0.00005 0.00000 0.00145 0.00134 1.91188 A30 1.92923 0.00002 0.00000 0.00229 0.00166 1.93089 A31 1.84616 0.00002 0.00000 -0.00096 -0.00065 1.84551 A32 2.16448 -0.00031 0.00000 -0.01945 -0.01960 2.14488 A33 1.53370 -0.00025 0.00000 -0.00727 -0.00729 1.52641 A34 1.87464 0.00032 0.00000 0.00637 0.00635 1.88099 A35 1.79844 -0.00005 0.00000 -0.00722 -0.00707 1.79137 A36 2.30033 0.00002 0.00000 0.00314 0.00323 2.30356 A37 1.94292 -0.00001 0.00000 -0.00160 -0.00157 1.94136 A38 1.90492 -0.00004 0.00000 0.00210 0.00192 1.90684 A39 1.88818 -0.00041 0.00000 -0.00730 -0.00729 1.88090 A40 1.52447 0.00045 0.00000 0.01404 0.01402 1.53849 A41 1.78733 0.00026 0.00000 0.00420 0.00426 1.79159 A42 2.30249 -0.00017 0.00000 -0.00337 -0.00328 2.29920 A43 1.90831 -0.00021 0.00000 -0.00288 -0.00305 1.90526 A44 1.93951 0.00027 0.00000 0.00069 0.00068 1.94019 A45 1.87360 0.00009 0.00000 0.00106 0.00078 1.87438 A46 1.87560 -0.00007 0.00000 -0.00064 -0.00101 1.87459 A47 1.86233 0.00023 0.00000 0.00041 -0.00022 1.86211 A48 1.90222 0.00005 0.00000 -0.00471 -0.00434 1.89788 A49 1.88769 -0.00014 0.00000 0.00117 0.00119 1.88888 A50 1.90437 -0.00024 0.00000 -0.00779 -0.00739 1.89698 A51 1.88583 0.00015 0.00000 0.00285 0.00291 1.88874 A52 2.01549 -0.00003 0.00000 0.00772 0.00741 2.02290 A53 1.01910 0.00038 0.00000 0.04713 0.04802 1.06712 A54 1.75357 0.00021 0.00000 0.05284 0.05212 1.80569 A55 1.77148 0.00023 0.00000 0.04388 0.04272 1.81420 D1 -2.94986 -0.00008 0.00000 -0.00679 -0.00674 -2.95660 D2 0.62060 0.00009 0.00000 0.00018 0.00009 0.62069 D3 -1.16251 0.00004 0.00000 -0.00270 -0.00252 -1.16503 D4 0.01797 -0.00011 0.00000 -0.00721 -0.00719 0.01077 D5 -2.69475 0.00007 0.00000 -0.00023 -0.00037 -2.69512 D6 1.80531 0.00001 0.00000 -0.00311 -0.00297 1.80234 D7 0.00073 -0.00008 0.00000 -0.00221 -0.00222 -0.00149 D8 2.97040 -0.00003 0.00000 -0.00157 -0.00161 2.96879 D9 -2.96892 -0.00006 0.00000 -0.00179 -0.00176 -2.97068 D10 0.00075 -0.00001 0.00000 -0.00114 -0.00114 -0.00039 D11 -0.60022 0.00004 0.00000 0.00364 0.00363 -0.59659 D12 1.51275 0.00004 0.00000 0.00435 0.00438 1.51713 D13 -2.76441 0.00010 0.00000 0.00260 0.00310 -2.76131 D14 2.94611 0.00015 0.00000 0.01042 0.01029 2.95640 D15 -1.22410 0.00015 0.00000 0.01112 0.01103 -1.21307 D16 0.78192 0.00021 0.00000 0.00937 0.00975 0.79168 D17 1.16149 0.00013 0.00000 0.00845 0.00856 1.17004 D18 -3.00873 0.00013 0.00000 0.00915 0.00930 -2.99942 D19 -1.00270 0.00019 0.00000 0.00740 0.00802 -0.99467 D20 1.02754 -0.00017 0.00000 -0.00658 -0.00657 1.02097 D21 -1.30306 -0.00007 0.00000 -0.00686 -0.00691 -1.30998 D22 3.04188 -0.00045 0.00000 -0.01077 -0.01093 3.03096 D23 -3.12385 -0.00002 0.00000 -0.00752 -0.00740 -3.13124 D24 0.82873 0.00008 0.00000 -0.00781 -0.00774 0.82099 D25 -1.10951 -0.00030 0.00000 -0.01172 -0.01176 -1.12126 D26 -1.09003 -0.00013 0.00000 -0.00854 -0.00837 -1.09840 D27 2.86255 -0.00003 0.00000 -0.00882 -0.00871 2.85384 D28 0.92431 -0.00041 0.00000 -0.01273 -0.01273 0.91158 D29 2.95286 0.00001 0.00000 -0.00336 -0.00340 2.94946 D30 -0.01504 -0.00003 0.00000 -0.00394 -0.00395 -0.01899 D31 -0.61471 0.00000 0.00000 0.00143 0.00152 -0.61319 D32 2.70057 -0.00005 0.00000 0.00085 0.00097 2.70154 D33 1.15689 0.00000 0.00000 -0.00110 -0.00127 1.15562 D34 -1.81101 -0.00005 0.00000 -0.00168 -0.00182 -1.81283 D35 -1.53974 -0.00001 0.00000 0.00254 0.00251 -1.53723 D36 2.73674 0.00000 0.00000 0.00471 0.00425 2.74099 D37 0.57731 -0.00003 0.00000 0.00130 0.00134 0.57866 D38 1.19952 0.00000 0.00000 0.00713 0.00720 1.20672 D39 -0.80718 0.00001 0.00000 0.00929 0.00893 -0.79825 D40 -2.96661 -0.00002 0.00000 0.00588 0.00603 -2.96058 D41 2.98415 -0.00003 0.00000 0.00821 0.00806 2.99221 D42 0.97745 -0.00002 0.00000 0.01037 0.00979 0.98725 D43 -1.18197 -0.00005 0.00000 0.00696 0.00689 -1.17509 D44 1.32105 0.00015 0.00000 -0.00367 -0.00360 1.31745 D45 -1.00761 0.00014 0.00000 -0.00573 -0.00572 -1.01333 D46 -3.01783 0.00008 0.00000 -0.00738 -0.00719 -3.02502 D47 -0.81060 0.00010 0.00000 -0.00329 -0.00334 -0.81394 D48 -3.13925 0.00009 0.00000 -0.00535 -0.00546 3.13847 D49 1.13371 0.00003 0.00000 -0.00700 -0.00694 1.12677 D50 -2.84176 0.00016 0.00000 -0.00391 -0.00401 -2.84577 D51 1.11277 0.00016 0.00000 -0.00598 -0.00613 1.10664 D52 -0.89746 0.00009 0.00000 -0.00763 -0.00760 -0.90506 D53 -1.70903 0.00010 0.00000 -0.01823 -0.01780 -1.72683 D54 2.54324 0.00006 0.00000 -0.01675 -0.01660 2.52664 D55 0.47414 0.00003 0.00000 -0.01711 -0.01665 0.45748 D56 0.01461 -0.00001 0.00000 -0.00358 -0.00360 0.01101 D57 -2.08239 0.00000 0.00000 -0.00335 -0.00350 -2.08589 D58 2.17400 -0.00007 0.00000 -0.00436 -0.00446 2.16954 D59 2.11565 0.00001 0.00000 -0.00469 -0.00456 2.11109 D60 0.01864 0.00002 0.00000 -0.00446 -0.00445 0.01419 D61 -2.00815 -0.00005 0.00000 -0.00547 -0.00542 -2.01357 D62 -2.13938 0.00004 0.00000 -0.00463 -0.00461 -2.14400 D63 2.04680 0.00005 0.00000 -0.00440 -0.00451 2.04229 D64 0.02000 -0.00003 0.00000 -0.00541 -0.00547 0.01453 D65 -0.52316 -0.00006 0.00000 0.01512 0.01441 -0.50875 D66 1.17223 0.00012 0.00000 0.04045 0.04147 1.21370 D67 1.67987 -0.00009 0.00000 0.02630 0.02582 1.70569 D68 -0.50782 0.00006 0.00000 0.02749 0.02700 -0.48082 D69 -2.57430 -0.00002 0.00000 0.02511 0.02491 -2.54939 D70 0.53765 0.00000 0.00000 -0.01956 -0.01887 0.51879 D71 -1.12588 -0.00017 0.00000 -0.06274 -0.06353 -1.18940 D72 -0.01086 -0.00001 0.00000 0.00692 0.00690 -0.00396 D73 1.79147 0.00014 0.00000 0.01816 0.01815 1.80961 D74 -1.94451 0.00000 0.00000 0.00708 0.00703 -1.93748 D75 -1.81190 0.00002 0.00000 0.00942 0.00941 -1.80249 D76 -0.00957 0.00018 0.00000 0.02065 0.02065 0.01108 D77 2.53764 0.00003 0.00000 0.00957 0.00954 2.54718 D78 1.92735 0.00008 0.00000 0.00269 0.00275 1.93010 D79 -2.55350 0.00023 0.00000 0.01393 0.01399 -2.53951 D80 -0.00630 0.00009 0.00000 0.00285 0.00288 -0.00341 D81 1.99360 0.00027 0.00000 -0.03030 -0.03037 1.96322 D82 -2.66922 -0.00003 0.00000 -0.04162 -0.04161 -2.71083 D83 0.00526 -0.00006 0.00000 -0.03490 -0.03494 -0.02968 D84 -1.99494 0.00035 0.00000 0.03774 0.03779 -1.95715 D85 0.00474 -0.00008 0.00000 0.03035 0.03037 0.03510 D86 2.68327 -0.00031 0.00000 0.02052 0.02054 2.70381 D87 -0.00145 0.00004 0.00000 -0.05074 -0.05081 -0.05226 D88 2.05274 -0.00009 0.00000 -0.06215 -0.06184 1.99089 D89 -2.02658 -0.00018 0.00000 -0.05485 -0.05467 -2.08126 D90 -0.00229 0.00001 0.00000 0.05250 0.05253 0.05024 D91 -2.05506 -0.00006 0.00000 0.06188 0.06155 -1.99351 D92 2.02408 0.00003 0.00000 0.05548 0.05525 2.07933 D93 -1.53905 -0.00042 0.00000 -0.02488 -0.02622 -1.56527 D94 -0.49917 0.00002 0.00000 0.03431 0.03578 -0.46339 D95 0.48840 -0.00024 0.00000 -0.03132 -0.03289 0.45550 D96 1.52828 0.00020 0.00000 0.02787 0.02911 1.55738 D97 2.61589 -0.00026 0.00000 -0.02819 -0.02962 2.58627 D98 -2.62742 0.00018 0.00000 0.03100 0.03238 -2.59504 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.163071 0.001800 NO RMS Displacement 0.018806 0.001200 NO Predicted change in Energy=-1.400918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005405 0.705758 -0.788918 2 6 0 1.111914 1.352518 0.058869 3 6 0 1.126960 -1.357084 0.058033 4 6 0 2.011895 -0.700541 -0.789407 5 1 0 2.561475 1.253905 -1.542608 6 1 0 0.944663 2.426112 -0.024298 7 1 0 0.965071 -2.430669 -0.030314 8 1 0 2.573042 -1.242468 -1.544156 9 6 0 0.794724 -0.775653 1.408370 10 1 0 1.545141 -1.148763 2.136326 11 1 0 -0.182695 -1.166677 1.756564 12 6 0 0.794588 0.765946 1.411038 13 1 0 1.555463 1.136155 2.129804 14 1 0 -0.177391 1.155855 1.774623 15 6 0 -0.653812 -0.697273 -0.955756 16 1 0 -0.426696 -1.414721 -1.720536 17 6 0 -0.652242 0.703493 -0.954792 18 1 0 -0.430979 1.418549 -1.724643 19 8 0 -1.684209 1.167991 -0.108270 20 8 0 -1.682156 -1.162193 -0.107816 21 6 0 -2.323393 0.002742 0.476595 22 1 0 -2.134928 0.002607 1.557442 23 1 0 -3.379003 0.001731 0.173657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391175 0.000000 3 C 2.396729 2.709645 0.000000 4 C 1.406314 2.396788 1.390077 0.000000 5 H 1.085231 2.162332 3.381885 2.165458 0.000000 6 H 2.160887 1.089721 3.788480 3.391214 2.508669 7 H 3.390420 3.787086 1.089310 2.159955 4.290876 8 H 2.165221 3.382090 2.161318 1.085456 2.496400 9 C 2.913486 2.539857 1.507267 2.513438 3.993593 10 H 3.494016 3.280232 2.130159 2.996445 4.510023 11 H 3.843602 3.302200 2.153244 3.393446 4.926888 12 C 2.511873 1.507688 2.539361 2.911079 3.476207 13 H 2.984397 2.128925 3.269877 3.479020 3.809532 14 H 3.396900 2.155179 3.311024 3.848822 4.302909 15 C 3.011273 2.889446 2.152735 2.670894 3.806516 16 H 3.358491 3.631972 2.362303 2.706248 4.010286 17 C 2.662819 2.135647 2.904712 3.016006 3.313074 18 H 2.705479 2.359194 3.648184 3.366429 3.002503 19 O 3.780237 2.807186 3.782371 4.197207 4.482247 20 O 4.189421 3.762763 2.820748 3.784667 5.089652 21 C 4.564455 3.714529 3.732192 4.570787 5.431807 22 H 4.810632 3.822298 3.838867 4.816457 5.764742 23 H 5.514894 4.691070 4.707808 5.521093 6.308945 6 7 8 9 10 6 H 0.000000 7 H 4.856827 0.000000 8 H 4.291860 2.507809 0.000000 9 C 3.510885 2.199525 3.478180 0.000000 10 H 4.220023 2.583427 3.822474 1.110071 0.000000 11 H 4.165397 2.471432 4.300532 1.108823 1.769168 12 C 2.199741 3.510685 3.991215 1.541601 2.180707 13 H 2.584032 4.211521 4.493472 2.180413 2.284950 14 H 2.471573 4.174467 4.932659 2.193142 2.899863 15 C 3.630189 2.545955 3.325062 2.773714 3.821022 16 H 4.416995 2.413714 3.009852 3.419112 4.339846 17 C 2.526527 3.646002 3.812685 3.141038 4.220706 18 H 2.408059 4.431274 4.017179 4.016546 5.040161 19 O 2.915628 4.469353 5.098653 3.496149 4.564456 20 O 4.447817 2.936469 4.491795 2.929705 3.930878 21 C 4.099244 4.122190 5.441421 3.346156 4.364198 22 H 4.226009 4.248741 5.773655 3.034926 3.899188 23 H 4.960937 4.982886 6.318683 4.421407 5.424288 11 12 13 14 15 11 H 0.000000 12 C 2.193058 0.000000 13 H 2.909216 1.110230 0.000000 14 H 2.322608 1.108587 1.768989 0.000000 15 C 2.792664 3.136971 4.214622 3.334071 0.000000 16 H 3.494465 4.006695 5.026036 4.345820 1.072941 17 C 3.327080 2.773873 3.817839 2.807102 1.400768 18 H 4.343252 3.429344 4.345395 3.518264 2.262199 19 O 3.344073 2.935025 3.937698 2.411626 2.293286 20 O 2.392555 3.486962 4.557579 3.343836 1.411610 21 C 2.754715 3.343273 4.366148 2.760412 2.308496 22 H 2.284314 3.030872 3.902758 2.282346 2.999950 23 H 3.753287 4.419729 5.427927 3.761040 3.031641 16 17 18 19 20 16 H 0.000000 17 C 2.263640 0.000000 18 H 2.833277 1.073747 0.000000 19 O 3.294107 1.413263 2.060589 0.000000 20 O 2.059324 2.293224 3.292385 2.330184 0.000000 21 C 3.230178 2.309257 3.229735 1.452043 1.452513 22 H 3.958789 3.000153 3.959850 2.082273 2.082029 23 H 3.782912 3.033330 3.781767 2.076529 2.076833 21 22 23 21 C 0.000000 22 H 1.097155 0.000000 23 H 1.098219 1.860802 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 2.016160 0.720959 -0.696382 2 6 0 1.081915 1.354613 0.116660 3 6 0 1.106635 -1.354720 0.083768 4 6 0 2.027675 -0.685204 -0.713570 5 1 0 2.604719 1.279954 -1.416694 6 1 0 0.914890 2.428638 0.038784 7 1 0 0.952854 -2.427622 -0.024990 8 1 0 2.625237 -1.216167 -1.447881 9 6 0 0.709899 -0.790860 1.424110 10 1 0 1.426978 -1.170604 2.181638 11 1 0 -0.281255 -1.189044 1.721685 12 6 0 0.704148 0.750584 1.445405 13 1 0 1.429454 1.114243 2.203226 14 1 0 -0.285069 1.133099 1.768048 15 6 0 -0.627409 -0.687885 -1.003748 16 1 0 -0.362422 -1.395234 -1.765747 17 6 0 -0.630874 0.712763 -0.985779 18 1 0 -0.376601 1.437849 -1.735797 19 8 0 -1.702736 1.163770 -0.182648 20 8 0 -1.692407 -1.166228 -0.210269 21 6 0 -2.364271 -0.010460 0.357706 22 1 0 -2.226270 -0.023262 1.446072 23 1 0 -3.404642 -0.010925 0.005978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8997071 1.0971346 1.0226222 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 383.3180181833 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002087 0.000710 -0.000995 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.542655276536E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 0.000101523 -0.000038439 -0.000012813 2 6 -0.000036640 0.000076926 -0.000055124 3 6 -0.000229305 0.000117761 0.000210997 4 6 0.000144224 0.000137915 -0.000127367 5 1 0.000010433 0.000008616 -0.000000784 6 1 0.000056409 0.000027558 0.000057881 7 1 0.000001305 -0.000057104 0.000028400 8 1 0.000000730 0.000001972 -0.000007722 9 6 -0.000115639 0.000270273 -0.000091105 10 1 0.000004797 0.000038527 -0.000042926 11 1 0.000035009 0.000106683 0.000000518 12 6 -0.000089465 -0.000294167 0.000045144 13 1 -0.000025128 -0.000036415 0.000021997 14 1 0.000029388 -0.000143860 -0.000177214 15 6 -0.000057914 -0.000173216 -0.000105986 16 1 0.000072280 -0.000050432 -0.000133085 17 6 0.000090707 0.000085584 0.000301238 18 1 -0.000075727 -0.000011064 0.000007224 19 8 0.000144690 -0.000037186 -0.000174003 20 8 -0.000138923 -0.000074338 -0.000009630 21 6 0.000063489 0.000028392 0.000069538 22 1 0.000015449 0.000020530 0.000199530 23 1 -0.000001692 -0.000004514 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301238 RMS 0.000105878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304762 RMS 0.000051740 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13018 0.00076 0.00110 0.00137 0.00230 Eigenvalues --- 0.00565 0.01065 0.01132 0.01203 0.01566 Eigenvalues --- 0.01683 0.01709 0.01814 0.02236 0.02280 Eigenvalues --- 0.02429 0.02525 0.02606 0.02813 0.03086 Eigenvalues --- 0.03178 0.03546 0.03728 0.03971 0.04154 Eigenvalues --- 0.04376 0.04489 0.04830 0.04863 0.05244 Eigenvalues --- 0.05524 0.05671 0.06146 0.07373 0.09098 Eigenvalues --- 0.10160 0.10186 0.10799 0.13151 0.14357 Eigenvalues --- 0.19264 0.19722 0.22961 0.23199 0.23548 Eigenvalues --- 0.24258 0.25650 0.26116 0.26268 0.26289 Eigenvalues --- 0.26524 0.26724 0.27414 0.27856 0.28857 Eigenvalues --- 0.31007 0.31814 0.32117 0.33938 0.41307 Eigenvalues --- 0.42659 0.48563 0.57819 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R7 R1 1 -0.59885 -0.57921 0.17810 0.16268 0.16174 R2 D77 D79 D82 D86 1 -0.15973 -0.12513 0.12284 0.09847 -0.09676 RFO step: Lambda0=9.817100063D-08 Lambda=-1.64660490D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00606369 RMS(Int)= 0.00003797 Iteration 2 RMS(Cart)= 0.00003523 RMS(Int)= 0.00002019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 0.00004 0.00000 -0.00116 -0.00114 2.62780 R2 2.65755 -0.00008 0.00000 0.00003 0.00006 2.65760 R3 2.05079 0.00001 0.00000 0.00028 0.00028 2.05107 R4 2.05927 0.00001 0.00000 -0.00034 -0.00034 2.05893 R5 2.84912 0.00001 0.00000 -0.00075 -0.00073 2.84839 R6 4.03579 -0.00001 0.00000 0.02061 0.02058 4.05637 R7 2.62686 0.00022 0.00000 0.00135 0.00136 2.62822 R8 2.05850 0.00005 0.00000 0.00065 0.00065 2.05915 R9 2.84832 -0.00006 0.00000 0.00043 0.00041 2.84874 R10 4.06808 -0.00004 0.00000 -0.01943 -0.01942 4.04866 R11 2.05122 0.00000 0.00000 -0.00025 -0.00025 2.05096 R12 2.09773 -0.00004 0.00000 0.00011 0.00011 2.09784 R13 2.09537 -0.00004 0.00000 -0.00048 -0.00051 2.09487 R14 2.91320 -0.00030 0.00000 -0.00167 -0.00170 2.91150 R15 4.31673 -0.00008 0.00000 -0.03488 -0.03488 4.28184 R16 2.09803 -0.00002 0.00000 -0.00022 -0.00022 2.09781 R17 2.09493 -0.00013 0.00000 -0.00013 -0.00012 2.09481 R18 4.31301 -0.00010 0.00000 -0.02784 -0.02780 4.28521 R19 2.02756 0.00014 0.00000 0.00115 0.00115 2.02872 R20 2.64707 0.00010 0.00000 0.00017 0.00015 2.64722 R21 2.66756 0.00012 0.00000 0.00175 0.00177 2.66933 R22 2.02909 -0.00003 0.00000 -0.00072 -0.00072 2.02837 R23 2.67068 -0.00015 0.00000 -0.00196 -0.00199 2.66869 R24 2.74396 0.00005 0.00000 0.00096 0.00092 2.74489 R25 2.74485 0.00006 0.00000 -0.00054 -0.00052 2.74433 R26 2.07332 0.00006 0.00000 0.00115 0.00115 2.07447 R27 2.07533 0.00000 0.00000 -0.00009 -0.00009 2.07524 A1 2.05791 -0.00005 0.00000 0.00075 0.00075 2.05865 A2 2.11472 0.00002 0.00000 -0.00021 -0.00021 2.11451 A3 2.09727 0.00003 0.00000 -0.00037 -0.00038 2.09689 A4 2.10608 -0.00002 0.00000 0.00045 0.00045 2.10653 A5 2.09537 0.00000 0.00000 0.00284 0.00279 2.09816 A6 1.67097 0.00005 0.00000 -0.00271 -0.00270 1.66827 A7 2.00362 0.00001 0.00000 0.00005 0.00007 2.00369 A8 1.70762 0.00005 0.00000 0.00412 0.00410 1.71172 A9 1.70478 -0.00007 0.00000 -0.00944 -0.00943 1.69535 A10 2.10674 0.00000 0.00000 -0.00056 -0.00056 2.10619 A11 2.09936 -0.00002 0.00000 -0.00191 -0.00195 2.09741 A12 1.66569 0.00005 0.00000 0.00399 0.00400 1.66969 A13 2.00433 0.00001 0.00000 -0.00080 -0.00081 2.00353 A14 1.71221 -0.00004 0.00000 -0.00169 -0.00169 1.71052 A15 1.69243 0.00002 0.00000 0.00576 0.00576 1.69818 A16 2.05913 -0.00002 0.00000 -0.00083 -0.00083 2.05830 A17 2.09657 0.00001 0.00000 0.00059 0.00059 2.09716 A18 2.11437 0.00001 0.00000 0.00022 0.00022 2.11459 A19 1.88476 -0.00001 0.00000 -0.00109 -0.00109 1.88367 A20 1.91728 0.00003 0.00000 0.00091 0.00093 1.91821 A21 1.96852 0.00002 0.00000 0.00042 0.00042 1.96894 A22 1.84568 -0.00001 0.00000 0.00041 0.00041 1.84610 A23 1.91244 -0.00003 0.00000 -0.00018 -0.00017 1.91227 A24 1.93053 0.00000 0.00000 -0.00049 -0.00051 1.93002 A25 2.14774 0.00003 0.00000 -0.00109 -0.00112 2.14662 A26 1.96870 0.00006 0.00000 0.00031 0.00030 1.96899 A27 1.88247 -0.00003 0.00000 0.00159 0.00158 1.88405 A28 1.91967 0.00000 0.00000 -0.00202 -0.00195 1.91772 A29 1.91188 -0.00002 0.00000 0.00039 0.00039 1.91228 A30 1.93089 -0.00003 0.00000 -0.00073 -0.00079 1.93010 A31 1.84551 0.00001 0.00000 0.00055 0.00057 1.84607 A32 2.14488 0.00010 0.00000 0.00144 0.00133 2.14621 A33 1.52641 0.00008 0.00000 0.00899 0.00901 1.53541 A34 1.88099 -0.00011 0.00000 -0.00037 -0.00039 1.88061 A35 1.79137 0.00001 0.00000 0.00069 0.00070 1.79207 A36 2.30356 0.00000 0.00000 -0.00346 -0.00348 2.30008 A37 1.94136 0.00002 0.00000 -0.00039 -0.00040 1.94096 A38 1.90684 -0.00001 0.00000 -0.00141 -0.00143 1.90542 A39 1.88090 0.00006 0.00000 0.00029 0.00028 1.88117 A40 1.53849 -0.00003 0.00000 -0.00821 -0.00818 1.53031 A41 1.79159 0.00001 0.00000 -0.00084 -0.00086 1.79073 A42 2.29920 0.00000 0.00000 0.00311 0.00309 2.30230 A43 1.90526 0.00000 0.00000 0.00119 0.00120 1.90646 A44 1.94019 -0.00002 0.00000 0.00077 0.00073 1.94092 A45 1.87438 0.00008 0.00000 -0.00005 -0.00005 1.87433 A46 1.87459 -0.00004 0.00000 0.00025 0.00020 1.87479 A47 1.86211 -0.00003 0.00000 -0.00050 -0.00051 1.86161 A48 1.89788 -0.00001 0.00000 0.00011 0.00009 1.89797 A49 1.88888 0.00002 0.00000 -0.00033 -0.00033 1.88855 A50 1.89698 0.00006 0.00000 0.00100 0.00102 1.89800 A51 1.88874 -0.00004 0.00000 -0.00033 -0.00032 1.88842 A52 2.02290 -0.00001 0.00000 -0.00001 0.00000 2.02290 A53 1.06712 -0.00009 0.00000 0.00738 0.00741 1.07453 A54 1.80569 -0.00006 0.00000 0.00889 0.00891 1.81460 A55 1.81420 -0.00004 0.00000 -0.00191 -0.00197 1.81223 D1 -2.95660 -0.00005 0.00000 0.00307 0.00308 -2.95352 D2 0.62069 -0.00002 0.00000 -0.00579 -0.00579 0.61490 D3 -1.16503 0.00004 0.00000 0.00635 0.00635 -1.15869 D4 0.01077 -0.00003 0.00000 0.00409 0.00410 0.01487 D5 -2.69512 -0.00001 0.00000 -0.00476 -0.00477 -2.69989 D6 1.80234 0.00005 0.00000 0.00737 0.00737 1.80971 D7 -0.00149 0.00000 0.00000 0.00172 0.00171 0.00022 D8 2.96879 0.00002 0.00000 0.00159 0.00159 2.97038 D9 -2.97068 -0.00001 0.00000 0.00069 0.00068 -2.96999 D10 -0.00039 0.00001 0.00000 0.00056 0.00056 0.00017 D11 -0.59659 -0.00002 0.00000 0.01192 0.01193 -0.58466 D12 1.51713 -0.00002 0.00000 0.01369 0.01370 1.53083 D13 -2.76131 -0.00003 0.00000 0.01416 0.01422 -2.74709 D14 2.95640 0.00001 0.00000 0.00351 0.00351 2.95991 D15 -1.21307 0.00001 0.00000 0.00528 0.00528 -1.20779 D16 0.79168 0.00000 0.00000 0.00575 0.00580 0.79748 D17 1.17004 0.00000 0.00000 0.00360 0.00361 1.17365 D18 -2.99942 -0.00001 0.00000 0.00537 0.00538 -2.99405 D19 -0.99467 -0.00002 0.00000 0.00585 0.00589 -0.98878 D20 1.02097 0.00001 0.00000 -0.00494 -0.00492 1.01605 D21 -1.30998 0.00001 0.00000 -0.00500 -0.00500 -1.31497 D22 3.03096 0.00003 0.00000 -0.00387 -0.00386 3.02710 D23 -3.13124 0.00001 0.00000 -0.00424 -0.00423 -3.13547 D24 0.82099 0.00001 0.00000 -0.00431 -0.00430 0.81669 D25 -1.12126 0.00004 0.00000 -0.00318 -0.00317 -1.12443 D26 -1.09840 0.00001 0.00000 -0.00537 -0.00536 -1.10376 D27 2.85384 0.00001 0.00000 -0.00544 -0.00544 2.84840 D28 0.91158 0.00003 0.00000 -0.00431 -0.00430 0.90728 D29 2.94946 0.00004 0.00000 0.00608 0.00609 2.95556 D30 -0.01899 0.00002 0.00000 0.00618 0.00618 -0.01281 D31 -0.61319 0.00001 0.00000 -0.00312 -0.00311 -0.61630 D32 2.70154 -0.00001 0.00000 -0.00302 -0.00302 2.69852 D33 1.15562 0.00005 0.00000 0.00571 0.00570 1.16132 D34 -1.81283 0.00003 0.00000 0.00580 0.00579 -1.80704 D35 -1.53723 0.00004 0.00000 0.01032 0.01032 -1.52691 D36 2.74099 0.00004 0.00000 0.00996 0.00995 2.75094 D37 0.57866 0.00000 0.00000 0.00961 0.00962 0.58828 D38 1.20672 0.00000 0.00000 0.00171 0.00171 1.20843 D39 -0.79825 0.00001 0.00000 0.00135 0.00134 -0.79691 D40 -2.96058 -0.00003 0.00000 0.00100 0.00101 -2.95957 D41 2.99221 -0.00003 0.00000 0.00251 0.00251 2.99472 D42 0.98725 -0.00002 0.00000 0.00214 0.00214 0.98938 D43 -1.17509 -0.00006 0.00000 0.00180 0.00181 -1.17328 D44 1.31745 -0.00002 0.00000 -0.00468 -0.00467 1.31278 D45 -1.01333 -0.00003 0.00000 -0.00446 -0.00446 -1.01778 D46 -3.02502 0.00002 0.00000 -0.00305 -0.00302 -3.02805 D47 -0.81394 -0.00003 0.00000 -0.00467 -0.00467 -0.81861 D48 3.13847 -0.00004 0.00000 -0.00445 -0.00445 3.13402 D49 1.12677 0.00002 0.00000 -0.00304 -0.00302 1.12376 D50 -2.84577 -0.00003 0.00000 -0.00476 -0.00475 -2.85052 D51 1.10664 -0.00004 0.00000 -0.00454 -0.00453 1.10210 D52 -0.90506 0.00001 0.00000 -0.00312 -0.00310 -0.90816 D53 -1.72683 -0.00004 0.00000 0.00562 0.00563 -1.72120 D54 2.52664 -0.00003 0.00000 0.00623 0.00623 2.53287 D55 0.45748 0.00001 0.00000 0.00646 0.00646 0.46395 D56 0.01101 -0.00001 0.00000 -0.01322 -0.01323 -0.00222 D57 -2.08589 0.00000 0.00000 -0.01570 -0.01571 -2.10160 D58 2.16954 0.00001 0.00000 -0.01618 -0.01617 2.15337 D59 2.11109 -0.00004 0.00000 -0.01445 -0.01446 2.09663 D60 0.01419 -0.00003 0.00000 -0.01694 -0.01694 -0.00274 D61 -2.01357 -0.00001 0.00000 -0.01742 -0.01740 -2.03096 D62 -2.14400 -0.00007 0.00000 -0.01434 -0.01436 -2.15836 D63 2.04229 -0.00005 0.00000 -0.01683 -0.01683 2.02546 D64 0.01453 -0.00004 0.00000 -0.01731 -0.01729 -0.00276 D65 -0.50875 0.00003 0.00000 0.00109 0.00109 -0.50766 D66 1.21370 0.00000 0.00000 -0.00458 -0.00456 1.20914 D67 1.70569 0.00009 0.00000 0.02036 0.02034 1.72603 D68 -0.48082 0.00003 0.00000 0.02193 0.02193 -0.45889 D69 -2.54939 0.00006 0.00000 0.02153 0.02154 -2.52785 D70 0.51879 -0.00002 0.00000 -0.01336 -0.01339 0.50540 D71 -1.18940 0.00004 0.00000 -0.02591 -0.02594 -1.21534 D72 -0.00396 0.00005 0.00000 0.00481 0.00479 0.00083 D73 1.80961 0.00006 0.00000 -0.00508 -0.00509 1.80452 D74 -1.93748 0.00001 0.00000 0.00508 0.00508 -1.93240 D75 -1.80249 0.00003 0.00000 -0.00598 -0.00598 -1.80847 D76 0.01108 0.00005 0.00000 -0.01587 -0.01586 -0.00478 D77 2.54718 -0.00001 0.00000 -0.00571 -0.00569 2.54149 D78 1.93010 0.00000 0.00000 0.00476 0.00474 1.93484 D79 -2.53951 0.00002 0.00000 -0.00513 -0.00515 -2.54466 D80 -0.00341 -0.00003 0.00000 0.00503 0.00503 0.00162 D81 1.96322 -0.00011 0.00000 -0.01021 -0.01023 1.95299 D82 -2.71083 0.00000 0.00000 -0.00015 -0.00015 -2.71098 D83 -0.02968 0.00001 0.00000 -0.00956 -0.00956 -0.03924 D84 -1.95715 -0.00003 0.00000 0.00116 0.00117 -1.95598 D85 0.03510 0.00004 0.00000 0.00156 0.00155 0.03666 D86 2.70381 0.00001 0.00000 0.01033 0.01033 2.71414 D87 -0.05226 -0.00003 0.00000 -0.00728 -0.00728 -0.05954 D88 1.99089 0.00001 0.00000 -0.00631 -0.00631 1.98458 D89 -2.08126 0.00001 0.00000 -0.00647 -0.00648 -2.08773 D90 0.05024 0.00001 0.00000 0.01027 0.01028 0.06052 D91 -1.99351 0.00001 0.00000 0.00990 0.00993 -1.98358 D92 2.07933 0.00000 0.00000 0.00947 0.00947 2.08880 D93 -1.56527 0.00009 0.00000 0.00115 0.00113 -1.56413 D94 -0.46339 -0.00002 0.00000 0.00995 0.00993 -0.45346 D95 0.45550 0.00008 0.00000 0.00116 0.00113 0.45663 D96 1.55738 -0.00003 0.00000 0.00996 0.00992 1.56730 D97 2.58627 0.00007 0.00000 0.00150 0.00150 2.58776 D98 -2.59504 -0.00003 0.00000 0.01030 0.01029 -2.58475 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.025393 0.001800 NO RMS Displacement 0.006065 0.001200 NO Predicted change in Energy=-8.274939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009905 0.705379 -0.787316 2 6 0 1.120149 1.355917 0.060515 3 6 0 1.118451 -1.353705 0.055296 4 6 0 2.009284 -0.700962 -0.790078 5 1 0 2.569968 1.251643 -1.539625 6 1 0 0.956507 2.429855 -0.023022 7 1 0 0.955243 -2.427582 -0.031283 8 1 0 2.568876 -1.244985 -1.544278 9 6 0 0.791570 -0.771538 1.406867 10 1 0 1.546099 -1.144093 2.130933 11 1 0 -0.183810 -1.162262 1.760227 12 6 0 0.790856 0.769160 1.409308 13 1 0 1.543037 1.140115 2.136607 14 1 0 -0.185806 1.157927 1.761186 15 6 0 -0.652410 -0.700102 -0.958100 16 1 0 -0.429143 -1.413860 -1.728304 17 6 0 -0.653547 0.700742 -0.955543 18 1 0 -0.428256 1.419316 -1.720401 19 8 0 -1.683332 1.163532 -0.107185 20 8 0 -1.683427 -1.166378 -0.112595 21 6 0 -2.318815 -0.002951 0.480460 22 1 0 -2.121864 -0.005492 1.560406 23 1 0 -3.376698 -0.002354 0.185731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390569 0.000000 3 C 2.396771 2.709628 0.000000 4 C 1.406344 2.396835 1.390796 0.000000 5 H 1.085377 2.161781 3.382087 2.165376 0.000000 6 H 2.160465 1.089541 3.787834 3.390977 2.508291 7 H 3.391068 3.788204 1.089653 2.160553 4.291751 8 H 2.165492 3.382138 2.161987 1.085321 2.496632 9 C 2.912055 2.539034 1.507486 2.512842 3.992214 10 H 3.485949 3.273853 2.129575 2.990520 4.501206 11 H 3.845835 3.306139 2.153909 3.395072 4.929427 12 C 2.513027 1.507302 2.539139 2.912580 3.477677 13 H 2.992706 2.129687 3.275862 3.488902 3.818601 14 H 3.394232 2.153370 3.304459 3.844845 4.300980 15 C 3.015372 2.899441 2.142456 2.666992 3.811981 16 H 3.365351 3.643054 2.362180 2.708213 4.016861 17 C 2.668764 2.146538 2.895259 3.013772 3.322001 18 H 2.706471 2.360770 3.638001 3.361946 3.008345 19 O 3.783184 2.815074 3.769996 4.192623 4.488898 20 O 4.195167 3.775180 2.813148 3.783082 5.096529 21 C 4.565830 3.721471 3.717540 4.564419 5.436446 22 H 4.805065 3.822794 3.818727 4.803627 5.762280 23 H 5.519347 4.699171 4.695692 5.518066 6.317609 6 7 8 9 10 6 H 0.000000 7 H 4.857444 0.000000 8 H 4.291666 2.508287 0.000000 9 C 3.510086 2.199442 3.477387 0.000000 10 H 4.214290 2.582951 3.816206 1.110127 0.000000 11 H 4.169364 2.471434 4.301613 1.108555 1.769276 12 C 2.199299 3.510197 3.992719 1.540700 2.179833 13 H 2.582914 4.215888 4.504438 2.179826 2.284217 14 H 2.471048 4.167831 4.928321 2.191722 2.904394 15 C 3.641375 2.535296 3.319215 2.771868 3.817420 16 H 4.427432 2.413304 3.008406 3.425203 4.343739 17 C 2.540020 3.637152 3.810049 3.136392 4.215233 18 H 2.412436 4.423326 4.014016 4.008444 5.030101 19 O 2.929062 4.456898 5.093865 3.487405 4.556702 20 O 4.462081 2.925718 4.487536 2.930917 3.932398 21 C 4.110933 4.106114 5.434311 3.335184 4.354748 22 H 4.232556 4.227124 5.760074 3.016372 3.882765 23 H 4.973518 4.969359 6.315609 4.411040 5.414915 11 12 13 14 15 11 H 0.000000 12 C 2.191690 0.000000 13 H 2.902516 1.110112 0.000000 14 H 2.320190 1.108525 1.769225 0.000000 15 C 2.796870 3.137893 4.217061 3.326336 0.000000 16 H 3.506186 4.012304 5.034861 4.341641 1.073551 17 C 3.326687 2.771913 3.818301 2.794354 1.400847 18 H 4.340400 3.421113 4.340560 3.499793 2.263467 19 O 3.338430 2.928632 3.929963 2.394457 2.293467 20 O 2.399236 3.490641 4.559484 3.340108 1.412547 21 C 2.745916 3.336011 4.354690 2.745473 2.309195 22 H 2.265855 3.017757 3.882773 2.267637 2.997441 23 H 3.744190 4.411448 5.414327 3.743006 3.035942 16 17 18 19 20 16 H 0.000000 17 C 2.262533 0.000000 18 H 2.833187 1.073365 0.000000 19 O 3.293018 1.412212 2.059879 0.000000 20 O 2.060338 2.292892 3.293374 2.329917 0.000000 21 C 3.231124 2.308767 3.231229 1.452532 1.452238 22 H 3.957830 2.997452 3.957534 2.083216 2.082982 23 H 3.787342 3.035193 3.787848 2.076675 2.076323 21 22 23 21 C 0.000000 22 H 1.097762 0.000000 23 H 1.098172 1.861276 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 2.025078 0.698181 -0.704561 2 6 0 1.097062 1.354836 0.096236 3 6 0 1.091138 -1.354767 0.106410 4 6 0 2.022265 -0.708150 -0.699320 5 1 0 2.621205 1.239315 -1.432469 6 1 0 0.939354 2.428497 -0.001125 7 1 0 0.930461 -2.428900 0.018294 8 1 0 2.616213 -1.257294 -1.422915 9 6 0 0.701276 -0.764346 1.437547 10 1 0 1.419879 -1.133748 2.198818 11 1 0 -0.290458 -1.151675 1.746311 12 6 0 0.702991 0.776340 1.431156 13 1 0 1.420324 1.150456 2.191300 14 1 0 -0.288665 1.168481 1.733927 15 6 0 -0.628413 -0.704593 -0.993833 16 1 0 -0.369929 -1.423098 -1.748451 17 6 0 -0.627357 0.696243 -0.999330 18 1 0 -0.364739 1.410072 -1.756688 19 8 0 -1.695577 1.165349 -0.203600 20 8 0 -1.699264 -1.164552 -0.195707 21 6 0 -2.360229 0.003159 0.359784 22 1 0 -2.214895 0.006589 1.447877 23 1 0 -3.402887 0.003510 0.015043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000694 1.0980301 1.0234148 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 383.3821075210 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008871 0.000621 0.002424 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543219256065E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.000016069 0.000009945 0.000011407 2 6 0.000065869 -0.000040518 -0.000033557 3 6 0.000003970 -0.000055151 -0.000077799 4 6 -0.000006756 -0.000008015 0.000055312 5 1 -0.000006378 -0.000000587 -0.000000634 6 1 0.000001425 -0.000002689 -0.000015069 7 1 0.000000742 0.000014052 -0.000001328 8 1 -0.000004612 0.000005338 0.000001085 9 6 0.000009877 -0.000125787 -0.000001551 10 1 0.000001849 -0.000017917 0.000005696 11 1 -0.000001806 -0.000034583 0.000018756 12 6 0.000050012 0.000112964 0.000021256 13 1 0.000008880 0.000020691 0.000000417 14 1 -0.000042743 0.000041968 0.000068018 15 6 -0.000037277 0.000121802 -0.000016494 16 1 0.000004256 -0.000017575 0.000067268 17 6 -0.000001429 0.000154680 -0.000035758 18 1 -0.000025171 -0.000036373 -0.000043573 19 8 -0.000036117 -0.000092952 0.000028974 20 8 0.000056619 -0.000114469 0.000037558 21 6 -0.000008052 0.000038528 -0.000006087 22 1 -0.000019147 0.000014985 -0.000086175 23 1 0.000002059 0.000011663 0.000002279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154680 RMS 0.000046832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125735 RMS 0.000021233 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13010 0.00069 0.00111 0.00152 0.00227 Eigenvalues --- 0.00597 0.01066 0.01135 0.01206 0.01570 Eigenvalues --- 0.01683 0.01717 0.01817 0.02239 0.02281 Eigenvalues --- 0.02428 0.02526 0.02608 0.02803 0.03094 Eigenvalues --- 0.03179 0.03575 0.03744 0.03972 0.04154 Eigenvalues --- 0.04396 0.04491 0.04833 0.04871 0.05252 Eigenvalues --- 0.05586 0.05742 0.06150 0.07374 0.09099 Eigenvalues --- 0.10161 0.10186 0.10802 0.13153 0.14362 Eigenvalues --- 0.19282 0.19762 0.22966 0.23203 0.23550 Eigenvalues --- 0.24263 0.25658 0.26116 0.26268 0.26293 Eigenvalues --- 0.26525 0.26726 0.27415 0.27869 0.28864 Eigenvalues --- 0.31031 0.31816 0.32123 0.33943 0.41310 Eigenvalues --- 0.42667 0.48565 0.57822 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R7 R1 1 -0.59838 -0.57998 0.17788 0.16259 0.16189 R2 D77 D79 D82 D86 1 -0.15961 -0.12524 0.12241 0.09916 -0.09611 RFO step: Lambda0=8.387266326D-09 Lambda=-1.65489631D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125721 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62780 -0.00003 0.00000 0.00017 0.00017 2.62796 R2 2.65760 0.00002 0.00000 -0.00004 -0.00004 2.65756 R3 2.05107 0.00000 0.00000 -0.00005 -0.00005 2.05101 R4 2.05893 0.00000 0.00000 0.00007 0.00007 2.05901 R5 2.84839 0.00004 0.00000 0.00024 0.00024 2.84863 R6 4.05637 0.00005 0.00000 -0.00359 -0.00359 4.05278 R7 2.62822 -0.00003 0.00000 -0.00023 -0.00023 2.62800 R8 2.05915 -0.00001 0.00000 -0.00014 -0.00014 2.05901 R9 2.84874 0.00001 0.00000 -0.00008 -0.00009 2.84865 R10 4.04866 -0.00001 0.00000 0.00354 0.00354 4.05220 R11 2.05096 -0.00001 0.00000 0.00005 0.00005 2.05101 R12 2.09784 0.00001 0.00000 0.00000 0.00000 2.09784 R13 2.09487 0.00001 0.00000 0.00006 0.00006 2.09493 R14 2.91150 0.00013 0.00000 0.00054 0.00054 2.91204 R15 4.28184 0.00003 0.00000 0.00963 0.00963 4.29147 R16 2.09781 0.00001 0.00000 0.00003 0.00003 2.09784 R17 2.09481 0.00007 0.00000 0.00013 0.00013 2.09494 R18 4.28521 0.00003 0.00000 0.00635 0.00635 4.29157 R19 2.02872 -0.00004 0.00000 -0.00024 -0.00024 2.02848 R20 2.64722 0.00001 0.00000 0.00005 0.00005 2.64727 R21 2.66933 0.00001 0.00000 -0.00032 -0.00032 2.66901 R22 2.02837 0.00000 0.00000 0.00012 0.00012 2.02849 R23 2.66869 -0.00001 0.00000 0.00033 0.00033 2.66902 R24 2.74489 -0.00003 0.00000 -0.00032 -0.00032 2.74456 R25 2.74433 0.00003 0.00000 0.00026 0.00026 2.74460 R26 2.07447 -0.00004 0.00000 -0.00036 -0.00036 2.07411 R27 2.07524 0.00000 0.00000 0.00003 0.00003 2.07528 A1 2.05865 0.00001 0.00000 -0.00015 -0.00015 2.05850 A2 2.11451 -0.00001 0.00000 0.00002 0.00002 2.11453 A3 2.09689 0.00000 0.00000 0.00009 0.00009 2.09698 A4 2.10653 0.00000 0.00000 -0.00016 -0.00015 2.10638 A5 2.09816 0.00000 0.00000 -0.00049 -0.00049 2.09767 A6 1.66827 0.00000 0.00000 0.00080 0.00080 1.66907 A7 2.00369 0.00000 0.00000 -0.00002 -0.00002 2.00367 A8 1.71172 -0.00001 0.00000 -0.00088 -0.00088 1.71084 A9 1.69535 0.00001 0.00000 0.00170 0.00170 1.69705 A10 2.10619 0.00001 0.00000 0.00017 0.00017 2.10636 A11 2.09741 0.00000 0.00000 0.00019 0.00018 2.09759 A12 1.66969 0.00000 0.00000 -0.00066 -0.00066 1.66903 A13 2.00353 0.00000 0.00000 0.00016 0.00016 2.00368 A14 1.71052 0.00001 0.00000 0.00044 0.00044 1.71096 A15 1.69818 0.00000 0.00000 -0.00101 -0.00101 1.69718 A16 2.05830 0.00002 0.00000 0.00019 0.00019 2.05849 A17 2.09716 -0.00001 0.00000 -0.00017 -0.00017 2.09699 A18 2.11459 -0.00001 0.00000 -0.00005 -0.00005 2.11454 A19 1.88367 0.00000 0.00000 0.00009 0.00009 1.88376 A20 1.91821 0.00000 0.00000 -0.00001 -0.00001 1.91820 A21 1.96894 -0.00001 0.00000 -0.00008 -0.00008 1.96886 A22 1.84610 0.00000 0.00000 -0.00016 -0.00016 1.84593 A23 1.91227 0.00001 0.00000 0.00000 0.00000 1.91227 A24 1.93002 0.00000 0.00000 0.00016 0.00016 1.93018 A25 2.14662 -0.00001 0.00000 -0.00012 -0.00012 2.14650 A26 1.96899 -0.00002 0.00000 -0.00014 -0.00014 1.96885 A27 1.88405 0.00001 0.00000 -0.00030 -0.00030 1.88375 A28 1.91772 0.00001 0.00000 0.00048 0.00048 1.91820 A29 1.91228 0.00001 0.00000 0.00000 0.00000 1.91228 A30 1.93010 0.00000 0.00000 0.00006 0.00006 1.93016 A31 1.84607 0.00000 0.00000 -0.00012 -0.00012 1.84595 A32 2.14621 -0.00003 0.00000 0.00034 0.00033 2.14654 A33 1.53541 -0.00004 0.00000 -0.00243 -0.00243 1.53298 A34 1.88061 0.00005 0.00000 0.00050 0.00050 1.88111 A35 1.79207 -0.00003 0.00000 -0.00080 -0.00080 1.79128 A36 2.30008 0.00001 0.00000 0.00103 0.00103 2.30110 A37 1.94096 -0.00003 0.00000 -0.00011 -0.00011 1.94085 A38 1.90542 0.00004 0.00000 0.00055 0.00055 1.90597 A39 1.88117 -0.00004 0.00000 -0.00050 -0.00050 1.88067 A40 1.53031 0.00004 0.00000 0.00254 0.00254 1.53285 A41 1.79073 0.00003 0.00000 0.00061 0.00060 1.79133 A42 2.30230 -0.00002 0.00000 -0.00108 -0.00108 2.30122 A43 1.90646 -0.00003 0.00000 -0.00047 -0.00047 1.90598 A44 1.94092 0.00004 0.00000 0.00012 0.00012 1.94104 A45 1.87433 0.00002 0.00000 0.00020 0.00020 1.87452 A46 1.87479 -0.00004 0.00000 -0.00027 -0.00027 1.87452 A47 1.86161 0.00002 0.00000 0.00018 0.00018 1.86179 A48 1.89797 0.00001 0.00000 -0.00004 -0.00004 1.89793 A49 1.88855 -0.00001 0.00000 -0.00002 -0.00002 1.88853 A50 1.89800 -0.00002 0.00000 -0.00019 -0.00019 1.89781 A51 1.88842 0.00001 0.00000 0.00015 0.00015 1.88857 A52 2.02290 0.00000 0.00000 -0.00006 -0.00006 2.02284 A53 1.07453 0.00003 0.00000 -0.00194 -0.00194 1.07259 A54 1.81460 0.00000 0.00000 -0.00218 -0.00218 1.81242 A55 1.81223 0.00003 0.00000 -0.00006 -0.00006 1.81217 D1 -2.95352 0.00001 0.00000 -0.00070 -0.00070 -2.95422 D2 0.61490 0.00001 0.00000 0.00111 0.00111 0.61601 D3 -1.15869 0.00000 0.00000 -0.00127 -0.00127 -1.15996 D4 0.01487 0.00000 0.00000 -0.00094 -0.00094 0.01394 D5 -2.69989 0.00000 0.00000 0.00087 0.00087 -2.69902 D6 1.80971 -0.00001 0.00000 -0.00151 -0.00151 1.80820 D7 0.00022 0.00000 0.00000 -0.00020 -0.00020 0.00002 D8 2.97038 -0.00001 0.00000 -0.00040 -0.00040 2.96998 D9 -2.96999 0.00001 0.00000 0.00004 0.00004 -2.96995 D10 0.00017 0.00000 0.00000 -0.00015 -0.00015 0.00001 D11 -0.58466 0.00000 0.00000 -0.00206 -0.00205 -0.58671 D12 1.53083 0.00000 0.00000 -0.00234 -0.00234 1.52849 D13 -2.74709 0.00001 0.00000 -0.00240 -0.00240 -2.74949 D14 2.95991 0.00000 0.00000 -0.00032 -0.00032 2.95958 D15 -1.20779 0.00000 0.00000 -0.00061 -0.00061 -1.20840 D16 0.79748 0.00001 0.00000 -0.00067 -0.00066 0.79681 D17 1.17365 0.00000 0.00000 -0.00018 -0.00018 1.17347 D18 -2.99405 0.00001 0.00000 -0.00047 -0.00047 -2.99451 D19 -0.98878 0.00001 0.00000 -0.00052 -0.00052 -0.98930 D20 1.01605 -0.00001 0.00000 0.00074 0.00074 1.01679 D21 -1.31497 0.00001 0.00000 0.00100 0.00100 -1.31397 D22 3.02710 -0.00004 0.00000 0.00028 0.00028 3.02738 D23 -3.13547 -0.00001 0.00000 0.00058 0.00058 -3.13489 D24 0.81669 0.00001 0.00000 0.00084 0.00084 0.81753 D25 -1.12443 -0.00004 0.00000 0.00012 0.00012 -1.12430 D26 -1.10376 -0.00001 0.00000 0.00075 0.00075 -1.10301 D27 2.84840 0.00001 0.00000 0.00101 0.00102 2.84941 D28 0.90728 -0.00004 0.00000 0.00030 0.00030 0.90758 D29 2.95556 -0.00001 0.00000 -0.00123 -0.00123 2.95433 D30 -0.01281 0.00000 0.00000 -0.00102 -0.00102 -0.01383 D31 -0.61630 -0.00001 0.00000 0.00018 0.00018 -0.61612 D32 2.69852 0.00000 0.00000 0.00038 0.00038 2.69891 D33 1.16132 -0.00002 0.00000 -0.00137 -0.00137 1.15995 D34 -1.80704 -0.00001 0.00000 -0.00116 -0.00116 -1.80820 D35 -1.52691 -0.00001 0.00000 -0.00126 -0.00126 -1.52817 D36 2.75094 -0.00001 0.00000 -0.00111 -0.00111 2.74983 D37 0.58828 0.00000 0.00000 -0.00125 -0.00125 0.58703 D38 1.20843 0.00000 0.00000 0.00007 0.00007 1.20851 D39 -0.79691 0.00000 0.00000 0.00022 0.00022 -0.79668 D40 -2.95957 0.00000 0.00000 0.00008 0.00008 -2.95949 D41 2.99472 0.00000 0.00000 0.00010 0.00010 2.99482 D42 0.98938 0.00000 0.00000 0.00025 0.00025 0.98963 D43 -1.17328 0.00001 0.00000 0.00010 0.00010 -1.17318 D44 1.31278 0.00003 0.00000 0.00109 0.00109 1.31386 D45 -1.01778 0.00003 0.00000 0.00084 0.00084 -1.01694 D46 -3.02805 -0.00002 0.00000 0.00038 0.00039 -3.02766 D47 -0.81861 0.00002 0.00000 0.00097 0.00097 -0.81763 D48 3.13402 0.00002 0.00000 0.00073 0.00073 3.13475 D49 1.12376 -0.00003 0.00000 0.00027 0.00027 1.12403 D50 -2.85052 0.00002 0.00000 0.00094 0.00094 -2.84958 D51 1.10210 0.00002 0.00000 0.00069 0.00070 1.10280 D52 -0.90816 -0.00002 0.00000 0.00024 0.00024 -0.90792 D53 -1.72120 0.00002 0.00000 -0.00045 -0.00045 -1.72165 D54 2.53287 0.00002 0.00000 -0.00046 -0.00046 2.53241 D55 0.46395 0.00001 0.00000 -0.00044 -0.00044 0.46350 D56 -0.00222 0.00000 0.00000 0.00203 0.00203 -0.00020 D57 -2.10160 0.00000 0.00000 0.00250 0.00249 -2.09910 D58 2.15337 0.00000 0.00000 0.00260 0.00260 2.15597 D59 2.09663 0.00000 0.00000 0.00208 0.00208 2.09871 D60 -0.00274 0.00000 0.00000 0.00255 0.00255 -0.00019 D61 -2.03096 0.00000 0.00000 0.00266 0.00266 -2.02830 D62 -2.15836 0.00001 0.00000 0.00197 0.00197 -2.15638 D63 2.02546 0.00001 0.00000 0.00244 0.00244 2.02790 D64 -0.00276 0.00000 0.00000 0.00255 0.00255 -0.00021 D65 -0.50766 -0.00002 0.00000 -0.00073 -0.00073 -0.50839 D66 1.20914 0.00002 0.00000 -0.00001 -0.00001 1.20913 D67 1.72603 -0.00003 0.00000 -0.00405 -0.00405 1.72198 D68 -0.45889 0.00000 0.00000 -0.00426 -0.00426 -0.46315 D69 -2.52785 -0.00002 0.00000 -0.00423 -0.00423 -2.53208 D70 0.50540 0.00001 0.00000 0.00284 0.00284 0.50824 D71 -1.21534 0.00001 0.00000 0.00565 0.00565 -1.20969 D72 0.00083 0.00000 0.00000 -0.00074 -0.00074 0.00009 D73 1.80452 0.00001 0.00000 0.00184 0.00184 1.80636 D74 -1.93240 -0.00001 0.00000 -0.00097 -0.00097 -1.93337 D75 -1.80847 0.00001 0.00000 0.00172 0.00172 -1.80675 D76 -0.00478 0.00002 0.00000 0.00431 0.00431 -0.00048 D77 2.54149 0.00001 0.00000 0.00149 0.00149 2.54298 D78 1.93484 0.00000 0.00000 -0.00116 -0.00116 1.93369 D79 -2.54466 0.00001 0.00000 0.00143 0.00143 -2.54323 D80 0.00162 0.00000 0.00000 -0.00138 -0.00138 0.00023 D81 1.95299 0.00006 0.00000 0.00314 0.00313 1.95612 D82 -2.71098 -0.00001 0.00000 0.00012 0.00012 -2.71086 D83 -0.03924 0.00001 0.00000 0.00273 0.00273 -0.03651 D84 -1.95598 0.00004 0.00000 -0.00005 -0.00005 -1.95603 D85 0.03666 0.00000 0.00000 -0.00052 -0.00052 0.03614 D86 2.71414 -0.00003 0.00000 -0.00311 -0.00311 2.71103 D87 -0.05954 0.00001 0.00000 0.00214 0.00214 -0.05740 D88 1.98458 0.00000 0.00000 0.00200 0.00200 1.98658 D89 -2.08773 -0.00001 0.00000 0.00188 0.00188 -2.08585 D90 0.06052 -0.00001 0.00000 -0.00298 -0.00298 0.05753 D91 -1.98358 -0.00002 0.00000 -0.00293 -0.00293 -1.98652 D92 2.08880 -0.00001 0.00000 -0.00284 -0.00284 2.08596 D93 -1.56413 -0.00004 0.00000 -0.00039 -0.00039 -1.56453 D94 -0.45346 0.00000 0.00000 -0.00275 -0.00275 -0.45621 D95 0.45663 -0.00002 0.00000 -0.00030 -0.00031 0.45633 D96 1.56730 0.00002 0.00000 -0.00266 -0.00266 1.56464 D97 2.58776 -0.00003 0.00000 -0.00029 -0.00029 2.58747 D98 -2.58475 0.00002 0.00000 -0.00265 -0.00265 -2.58740 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006607 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-8.232589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009274 0.705306 -0.787583 2 6 0 1.118849 1.355220 0.060171 3 6 0 1.119889 -1.354415 0.055699 4 6 0 2.009831 -0.701014 -0.789906 5 1 0 2.568648 1.251875 -1.540141 6 1 0 0.954779 2.429138 -0.023293 7 1 0 0.956745 -2.428196 -0.031257 8 1 0 2.569644 -1.244658 -1.544253 9 6 0 0.792385 -0.772432 1.407148 10 1 0 1.546553 -1.145001 2.131585 11 1 0 -0.183101 -1.163362 1.760093 12 6 0 0.791645 0.768550 1.409653 13 1 0 1.545311 1.139501 2.135440 14 1 0 -0.184306 1.157371 1.763661 15 6 0 -0.652685 -0.699075 -0.957549 16 1 0 -0.428347 -1.413790 -1.726378 17 6 0 -0.653530 0.701796 -0.955304 18 1 0 -0.429711 1.419333 -1.721655 19 8 0 -1.683850 1.164415 -0.107216 20 8 0 -1.682643 -1.165628 -0.111185 21 6 0 -2.319951 -0.001929 0.479615 22 1 0 -2.125360 -0.003742 1.559796 23 1 0 -3.377231 -0.001944 0.182666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390659 0.000000 3 C 2.396786 2.709639 0.000000 4 C 1.406322 2.396785 1.390675 0.000000 5 H 1.085348 2.161850 3.382064 2.165388 0.000000 6 H 2.160485 1.089580 3.787977 3.390970 2.508256 7 H 3.390971 3.787991 1.089580 2.160485 4.291607 8 H 2.165393 3.382064 2.161870 1.085348 2.496537 9 C 2.912280 2.539258 1.507441 2.512831 3.992423 10 H 3.487017 3.274873 2.129601 2.991130 4.502362 11 H 3.845657 3.305762 2.153890 3.394880 4.929202 12 C 2.512861 1.507431 2.539275 2.912328 3.477446 13 H 2.991296 2.129588 3.275045 3.487251 3.817033 14 H 3.394849 2.153888 3.305620 3.845586 4.301487 15 C 3.014498 2.897277 2.144331 2.667789 3.810854 16 H 3.363614 3.640466 2.361431 2.707349 4.015275 17 C 2.668083 2.144639 2.897437 3.014751 3.320701 18 H 2.707577 2.361578 3.640594 3.363836 3.008512 19 O 3.783232 2.814169 3.772532 4.193944 4.488281 20 O 4.193824 3.772585 2.813836 3.782974 5.095068 21 C 4.565979 3.720636 3.720406 4.565897 5.435977 22 H 4.807093 3.823682 3.823384 4.806984 5.763671 23 H 5.518698 4.698046 4.697806 5.518607 6.316139 6 7 8 9 10 6 H 0.000000 7 H 4.857341 0.000000 8 H 4.291607 2.508259 0.000000 9 C 3.510354 2.199450 3.477415 0.000000 10 H 4.215231 2.583089 3.816861 1.110128 0.000000 11 H 4.169087 2.471435 4.301501 1.108588 1.769193 12 C 2.199432 3.510366 3.992475 1.540985 2.180080 13 H 2.583026 4.215382 4.502623 2.180090 2.284506 14 H 2.471459 4.168936 4.929126 2.192069 2.903818 15 C 3.639023 2.537350 3.320435 2.772255 3.818146 16 H 4.425114 2.412661 3.008276 3.423523 4.342390 17 C 2.537521 3.639190 3.811089 3.137706 4.216622 18 H 2.412665 4.425290 4.015527 4.010831 5.032781 19 O 2.927273 4.459302 5.095187 3.489472 4.558633 20 O 4.459379 2.926916 4.487971 2.930137 3.931685 21 C 4.109362 4.109076 5.435859 3.337758 4.357232 22 H 4.232296 4.231880 5.763512 3.021163 3.887462 23 H 4.971809 4.971500 6.316005 4.413469 5.417426 11 12 13 14 15 11 H 0.000000 12 C 2.192081 0.000000 13 H 2.903699 1.110128 0.000000 14 H 2.320736 1.108595 1.769213 0.000000 15 C 2.796721 3.137460 4.216411 3.327274 0.000000 16 H 3.504046 4.010696 5.032718 4.341750 1.073426 17 C 3.327686 2.772365 3.818270 2.796514 1.400873 18 H 4.342085 3.423496 4.342373 3.503752 2.263013 19 O 3.340304 2.930132 3.931616 2.397678 2.293243 20 O 2.397981 3.489426 4.558578 3.340118 1.412380 21 C 2.748578 3.337759 4.357163 2.748405 2.308945 22 H 2.270949 3.021241 3.887441 2.270999 2.998214 23 H 3.746950 4.413466 5.417347 3.746776 3.034672 16 17 18 19 20 16 H 0.000000 17 C 2.262955 0.000000 18 H 2.833128 1.073429 0.000000 19 O 3.293193 1.412384 2.060161 0.000000 20 O 2.060022 2.293226 3.293248 2.330047 0.000000 21 C 3.230777 2.308935 3.230880 1.452361 1.452378 22 H 3.958160 2.998299 3.958320 2.082895 2.082824 23 H 3.785984 3.034596 3.786072 2.076527 2.076568 21 22 23 21 C 0.000000 22 H 1.097570 0.000000 23 H 1.098189 1.861094 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 2.023510 0.703099 -0.702538 2 6 0 1.094244 1.354824 0.100988 3 6 0 1.094063 -1.354815 0.101015 4 6 0 2.023433 -0.703222 -0.702525 5 1 0 2.618216 1.248164 -1.428630 6 1 0 0.934882 2.428675 0.008079 7 1 0 0.934658 -2.428667 0.008185 8 1 0 2.618087 -1.248373 -1.428595 9 6 0 0.703175 -0.770438 1.434464 10 1 0 1.421959 -1.142141 2.194446 11 1 0 -0.288151 -1.160341 1.741413 12 6 0 0.703131 0.770546 1.434404 13 1 0 1.421743 1.142364 2.194490 14 1 0 -0.288297 1.160395 1.741113 15 6 0 -0.628142 -0.700364 -0.996191 16 1 0 -0.367991 -1.416458 -1.752348 17 6 0 -0.628353 0.700509 -0.996286 18 1 0 -0.368080 1.416669 -1.752343 19 8 0 -1.697471 1.165002 -0.198751 20 8 0 -1.697308 -1.165045 -0.198836 21 6 0 -2.361289 -0.000078 0.359180 22 1 0 -2.218120 -0.000182 1.447373 23 1 0 -3.403305 -0.000112 0.012448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000226 1.0977923 1.0231742 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 383.3640273807 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002038 -0.000127 -0.000524 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543299760341E-02 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 -0.000004015 0.000000837 -0.000003824 2 6 -0.000010659 0.000006476 0.000003316 3 6 -0.000003825 0.000009917 0.000001779 4 6 0.000001109 0.000000472 -0.000002033 5 1 0.000000737 0.000000316 -0.000000343 6 1 0.000002517 -0.000001344 -0.000000685 7 1 -0.000001829 0.000000675 -0.000000691 8 1 -0.000000433 0.000000150 0.000000162 9 6 -0.000000885 0.000007521 0.000000171 10 1 0.000000876 0.000000011 -0.000000899 11 1 -0.000001571 0.000002614 -0.000000496 12 6 0.000000380 -0.000011090 -0.000002939 13 1 -0.000000690 -0.000001137 0.000000322 14 1 0.000001219 -0.000000176 0.000000122 15 6 -0.000012910 -0.000001700 -0.000011930 16 1 0.000005525 -0.000001145 -0.000006421 17 6 0.000021264 -0.000009481 0.000016012 18 1 -0.000004431 -0.000002462 0.000008166 19 8 0.000014751 0.000003671 -0.000009854 20 8 -0.000005621 0.000003928 0.000010713 21 6 -0.000000807 -0.000012353 0.000000008 22 1 -0.000001581 0.000006713 0.000000045 23 1 0.000000880 -0.000002416 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021264 RMS 0.000006032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010742 RMS 0.000002739 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13005 0.00050 0.00108 0.00148 0.00232 Eigenvalues --- 0.00603 0.01067 0.01133 0.01207 0.01566 Eigenvalues --- 0.01683 0.01711 0.01819 0.02237 0.02281 Eigenvalues --- 0.02428 0.02525 0.02609 0.02800 0.03096 Eigenvalues --- 0.03178 0.03581 0.03747 0.03971 0.04156 Eigenvalues --- 0.04403 0.04491 0.04832 0.04883 0.05254 Eigenvalues --- 0.05600 0.05790 0.06151 0.07374 0.09101 Eigenvalues --- 0.10162 0.10187 0.10803 0.13153 0.14360 Eigenvalues --- 0.19283 0.19774 0.22966 0.23202 0.23549 Eigenvalues --- 0.24264 0.25658 0.26116 0.26268 0.26293 Eigenvalues --- 0.26525 0.26727 0.27416 0.27874 0.28866 Eigenvalues --- 0.31033 0.31813 0.32125 0.33944 0.41310 Eigenvalues --- 0.42670 0.48565 0.57824 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R7 R1 1 -0.59720 -0.58111 0.17778 0.16259 0.16185 R2 D77 D79 D82 D86 1 -0.15955 -0.12541 0.12240 0.09899 -0.09610 RFO step: Lambda0=6.270048092D-10 Lambda=-3.07015634D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026018 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62796 0.00000 0.00000 0.00004 0.00004 2.62801 R2 2.65756 0.00000 0.00000 0.00001 0.00001 2.65758 R3 2.05101 0.00000 0.00000 -0.00001 -0.00001 2.05100 R4 2.05901 0.00000 0.00000 0.00001 0.00001 2.05901 R5 2.84863 0.00000 0.00000 0.00003 0.00003 2.84866 R6 4.05278 -0.00001 0.00000 -0.00080 -0.00080 4.05198 R7 2.62800 0.00000 0.00000 -0.00005 -0.00005 2.62794 R8 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05900 R9 2.84865 0.00000 0.00000 -0.00004 -0.00004 2.84861 R10 4.05220 -0.00001 0.00000 0.00079 0.00079 4.05299 R11 2.05101 0.00000 0.00000 0.00001 0.00001 2.05102 R12 2.09784 0.00000 0.00000 -0.00001 -0.00001 2.09783 R13 2.09493 0.00000 0.00000 0.00003 0.00003 2.09496 R14 2.91204 -0.00001 0.00000 -0.00007 -0.00007 2.91197 R15 4.29147 0.00000 0.00000 0.00042 0.00042 4.29189 R16 2.09784 0.00000 0.00000 0.00001 0.00001 2.09785 R17 2.09494 0.00000 0.00000 -0.00002 -0.00002 2.09492 R18 4.29157 0.00000 0.00000 0.00045 0.00045 4.29202 R19 2.02848 0.00001 0.00000 -0.00002 -0.00002 2.02846 R20 2.64727 0.00000 0.00000 -0.00003 -0.00003 2.64724 R21 2.66901 0.00001 0.00000 -0.00004 -0.00004 2.66897 R22 2.02849 -0.00001 0.00000 0.00001 0.00001 2.02850 R23 2.66902 -0.00001 0.00000 0.00003 0.00003 2.66905 R24 2.74456 0.00001 0.00000 0.00000 0.00000 2.74457 R25 2.74460 -0.00001 0.00000 0.00000 0.00000 2.74460 R26 2.07411 0.00000 0.00000 0.00000 0.00000 2.07410 R27 2.07528 0.00000 0.00000 0.00001 0.00001 2.07528 A1 2.05850 0.00000 0.00000 -0.00004 -0.00004 2.05846 A2 2.11453 0.00000 0.00000 0.00002 0.00002 2.11456 A3 2.09698 0.00000 0.00000 0.00002 0.00002 2.09700 A4 2.10638 0.00000 0.00000 -0.00001 -0.00001 2.10637 A5 2.09767 0.00000 0.00000 -0.00011 -0.00011 2.09756 A6 1.66907 0.00000 0.00000 0.00002 0.00002 1.66909 A7 2.00367 0.00000 0.00000 0.00000 0.00000 2.00367 A8 1.71084 0.00000 0.00000 0.00006 0.00006 1.71090 A9 1.69705 0.00000 0.00000 0.00024 0.00024 1.69729 A10 2.10636 0.00000 0.00000 0.00001 0.00001 2.10636 A11 2.09759 0.00000 0.00000 0.00015 0.00015 2.09774 A12 1.66903 0.00000 0.00000 -0.00003 -0.00003 1.66900 A13 2.00368 0.00000 0.00000 0.00000 0.00000 2.00369 A14 1.71096 0.00000 0.00000 -0.00004 -0.00004 1.71092 A15 1.69718 0.00000 0.00000 -0.00032 -0.00032 1.69685 A16 2.05849 0.00000 0.00000 0.00004 0.00004 2.05852 A17 2.09699 0.00000 0.00000 -0.00002 -0.00002 2.09697 A18 2.11454 0.00000 0.00000 -0.00001 -0.00001 2.11453 A19 1.88376 0.00000 0.00000 0.00005 0.00005 1.88380 A20 1.91820 0.00000 0.00000 -0.00005 -0.00005 1.91815 A21 1.96886 0.00000 0.00000 -0.00001 -0.00001 1.96885 A22 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A23 1.91227 0.00000 0.00000 0.00003 0.00003 1.91230 A24 1.93018 0.00000 0.00000 -0.00003 -0.00003 1.93014 A25 2.14650 0.00000 0.00000 0.00026 0.00026 2.14676 A26 1.96885 0.00000 0.00000 0.00003 0.00003 1.96888 A27 1.88375 0.00000 0.00000 -0.00006 -0.00006 1.88370 A28 1.91820 0.00000 0.00000 0.00004 0.00004 1.91824 A29 1.91228 0.00000 0.00000 -0.00001 -0.00001 1.91227 A30 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93014 A31 1.84595 0.00000 0.00000 0.00000 0.00000 1.84596 A32 2.14654 0.00000 0.00000 0.00001 0.00001 2.14655 A33 1.53298 0.00000 0.00000 -0.00023 -0.00023 1.53276 A34 1.88111 -0.00001 0.00000 -0.00033 -0.00033 1.88078 A35 1.79128 0.00000 0.00000 0.00000 0.00000 1.79128 A36 2.30110 0.00000 0.00000 0.00012 0.00012 2.30123 A37 1.94085 0.00000 0.00000 0.00020 0.00020 1.94105 A38 1.90597 0.00000 0.00000 0.00002 0.00002 1.90599 A39 1.88067 0.00001 0.00000 0.00034 0.00034 1.88100 A40 1.53285 -0.00001 0.00000 0.00023 0.00023 1.53308 A41 1.79133 0.00000 0.00000 -0.00017 -0.00017 1.79116 A42 2.30122 0.00000 0.00000 -0.00010 -0.00010 2.30111 A43 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A44 1.94104 0.00000 0.00000 -0.00016 -0.00016 1.94088 A45 1.87452 0.00000 0.00000 -0.00001 -0.00001 1.87451 A46 1.87452 0.00000 0.00000 0.00001 0.00001 1.87454 A47 1.86179 0.00000 0.00000 0.00001 0.00001 1.86179 A48 1.89793 0.00000 0.00000 -0.00005 -0.00005 1.89787 A49 1.88853 0.00000 0.00000 0.00004 0.00004 1.88857 A50 1.89781 0.00001 0.00000 0.00009 0.00009 1.89790 A51 1.88857 0.00000 0.00000 -0.00005 -0.00005 1.88852 A52 2.02284 0.00000 0.00000 -0.00002 -0.00002 2.02281 A53 1.07259 0.00000 0.00000 -0.00016 -0.00016 1.07243 A54 1.81242 0.00000 0.00000 -0.00064 -0.00064 1.81178 A55 1.81217 0.00000 0.00000 0.00008 0.00008 1.81225 D1 -2.95422 0.00000 0.00000 -0.00017 -0.00017 -2.95439 D2 0.61601 0.00000 0.00000 0.00017 0.00017 0.61618 D3 -1.15996 0.00000 0.00000 -0.00009 -0.00009 -1.16005 D4 0.01394 0.00000 0.00000 -0.00020 -0.00020 0.01373 D5 -2.69902 0.00000 0.00000 0.00014 0.00014 -2.69888 D6 1.80820 0.00000 0.00000 -0.00012 -0.00012 1.80807 D7 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D8 2.96998 0.00000 0.00000 -0.00005 -0.00005 2.96993 D9 -2.96995 0.00000 0.00000 -0.00005 -0.00005 -2.97001 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -0.58671 0.00000 0.00000 -0.00053 -0.00053 -0.58724 D12 1.52849 0.00000 0.00000 -0.00056 -0.00056 1.52792 D13 -2.74949 0.00000 0.00000 -0.00057 -0.00057 -2.75005 D14 2.95958 0.00000 0.00000 -0.00020 -0.00020 2.95938 D15 -1.20840 0.00000 0.00000 -0.00023 -0.00023 -1.20864 D16 0.79681 0.00000 0.00000 -0.00024 -0.00024 0.79657 D17 1.17347 0.00000 0.00000 -0.00039 -0.00039 1.17308 D18 -2.99451 0.00000 0.00000 -0.00042 -0.00042 -2.99494 D19 -0.98930 0.00000 0.00000 -0.00043 -0.00043 -0.98973 D20 1.01679 0.00000 0.00000 0.00027 0.00027 1.01706 D21 -1.31397 0.00000 0.00000 0.00020 0.00020 -1.31377 D22 3.02738 0.00000 0.00000 0.00032 0.00032 3.02770 D23 -3.13489 0.00000 0.00000 0.00027 0.00027 -3.13462 D24 0.81753 0.00000 0.00000 0.00020 0.00020 0.81773 D25 -1.12430 0.00000 0.00000 0.00032 0.00032 -1.12398 D26 -1.10301 0.00000 0.00000 0.00033 0.00033 -1.10268 D27 2.84941 0.00000 0.00000 0.00026 0.00026 2.84967 D28 0.90758 0.00000 0.00000 0.00038 0.00038 0.90796 D29 2.95433 0.00000 0.00000 -0.00015 -0.00015 2.95417 D30 -0.01383 0.00000 0.00000 -0.00019 -0.00019 -0.01402 D31 -0.61612 0.00000 0.00000 0.00028 0.00028 -0.61584 D32 2.69891 0.00000 0.00000 0.00025 0.00025 2.69915 D33 1.15995 0.00000 0.00000 -0.00009 -0.00009 1.15987 D34 -1.80820 0.00000 0.00000 -0.00012 -0.00012 -1.80832 D35 -1.52817 0.00000 0.00000 -0.00069 -0.00069 -1.52886 D36 2.74983 0.00000 0.00000 -0.00071 -0.00071 2.74912 D37 0.58703 0.00000 0.00000 -0.00062 -0.00062 0.58641 D38 1.20851 0.00000 0.00000 -0.00028 -0.00028 1.20823 D39 -0.79668 0.00000 0.00000 -0.00030 -0.00030 -0.79698 D40 -2.95949 0.00000 0.00000 -0.00021 -0.00021 -2.95970 D41 2.99482 0.00000 0.00000 -0.00049 -0.00049 2.99433 D42 0.98963 0.00000 0.00000 -0.00051 -0.00051 0.98912 D43 -1.17318 0.00000 0.00000 -0.00042 -0.00042 -1.17359 D44 1.31386 0.00000 0.00000 0.00021 0.00021 1.31407 D45 -1.01694 0.00000 0.00000 0.00025 0.00025 -1.01669 D46 -3.02766 0.00000 0.00000 0.00036 0.00036 -3.02730 D47 -0.81763 0.00000 0.00000 0.00022 0.00022 -0.81741 D48 3.13475 0.00000 0.00000 0.00026 0.00026 3.13501 D49 1.12403 0.00000 0.00000 0.00037 0.00037 1.12440 D50 -2.84958 0.00000 0.00000 0.00030 0.00030 -2.84929 D51 1.10280 0.00000 0.00000 0.00034 0.00034 1.10314 D52 -0.90792 0.00000 0.00000 0.00045 0.00045 -0.90747 D53 -1.72165 0.00000 0.00000 -0.00064 -0.00064 -1.72229 D54 2.53241 0.00000 0.00000 -0.00068 -0.00068 2.53173 D55 0.46350 0.00000 0.00000 -0.00072 -0.00072 0.46279 D56 -0.00020 0.00000 0.00000 0.00071 0.00071 0.00051 D57 -2.09910 0.00000 0.00000 0.00076 0.00076 -2.09834 D58 2.15597 0.00000 0.00000 0.00078 0.00078 2.15675 D59 2.09871 0.00000 0.00000 0.00078 0.00078 2.09950 D60 -0.00019 0.00000 0.00000 0.00084 0.00084 0.00065 D61 -2.02830 0.00000 0.00000 0.00085 0.00085 -2.02745 D62 -2.15638 0.00000 0.00000 0.00081 0.00081 -2.15558 D63 2.02790 0.00000 0.00000 0.00086 0.00086 2.02876 D64 -0.00021 0.00000 0.00000 0.00088 0.00088 0.00066 D65 -0.50839 0.00000 0.00000 0.00036 0.00036 -0.50803 D66 1.20913 0.00000 0.00000 0.00075 0.00075 1.20988 D67 1.72198 0.00000 0.00000 -0.00057 -0.00057 1.72140 D68 -0.46315 0.00000 0.00000 -0.00064 -0.00064 -0.46379 D69 -2.53208 0.00000 0.00000 -0.00062 -0.00062 -2.53269 D70 0.50824 0.00000 0.00000 0.00022 0.00022 0.50847 D71 -1.20969 0.00000 0.00000 0.00103 0.00103 -1.20867 D72 0.00009 0.00000 0.00000 -0.00029 -0.00029 -0.00020 D73 1.80636 0.00000 0.00000 0.00032 0.00032 1.80669 D74 -1.93337 0.00000 0.00000 -0.00025 -0.00025 -1.93362 D75 -1.80675 0.00000 0.00000 0.00030 0.00030 -1.80645 D76 -0.00048 0.00000 0.00000 0.00091 0.00091 0.00043 D77 2.54298 0.00000 0.00000 0.00033 0.00033 2.54331 D78 1.93369 0.00000 0.00000 -0.00044 -0.00044 1.93325 D79 -2.54323 0.00000 0.00000 0.00017 0.00017 -2.54305 D80 0.00023 -0.00001 0.00000 -0.00040 -0.00040 -0.00017 D81 1.95612 0.00000 0.00000 0.00018 0.00018 1.95630 D82 -2.71086 0.00000 0.00000 -0.00002 -0.00002 -2.71089 D83 -0.03651 0.00000 0.00000 0.00054 0.00054 -0.03597 D84 -1.95603 -0.00001 0.00000 -0.00020 -0.00020 -1.95622 D85 0.03614 0.00000 0.00000 0.00010 0.00010 0.03624 D86 2.71103 0.00000 0.00000 -0.00034 -0.00034 2.71069 D87 -0.05740 0.00000 0.00000 0.00023 0.00023 -0.05717 D88 1.98658 0.00000 0.00000 0.00031 0.00031 1.98689 D89 -2.08585 0.00000 0.00000 0.00027 0.00027 -2.08558 D90 0.05753 0.00000 0.00000 -0.00047 -0.00047 0.05707 D91 -1.98652 0.00000 0.00000 -0.00046 -0.00046 -1.98697 D92 2.08596 0.00000 0.00000 -0.00045 -0.00045 2.08551 D93 -1.56453 0.00000 0.00000 -0.00009 -0.00009 -1.56462 D94 -0.45621 0.00000 0.00000 -0.00034 -0.00034 -0.45656 D95 0.45633 0.00000 0.00000 -0.00006 -0.00006 0.45626 D96 1.56464 0.00000 0.00000 -0.00032 -0.00032 1.56432 D97 2.58747 0.00000 0.00000 -0.00008 -0.00008 2.58739 D98 -2.58740 0.00000 0.00000 -0.00033 -0.00033 -2.58773 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-1.503728D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5074 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1446 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5074 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1443 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(11,22) 2.2709 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R18 R(14,22) 2.271 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4009 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4124 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9436 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1538 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1482 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6867 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1874 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.6307 -DE/DX = 0.0 ! ! A7 A(6,2,12) 114.8019 -DE/DX = 0.0 ! ! A8 A(6,2,17) 98.0238 -DE/DX = 0.0 ! ! A9 A(12,2,17) 97.234 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.6854 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1833 -DE/DX = 0.0 ! ! A12 A(4,3,15) 95.6286 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.8026 -DE/DX = 0.0 ! ! A14 A(7,3,15) 98.0306 -DE/DX = 0.0 ! ! A15 A(9,3,15) 97.2411 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9426 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1487 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.1543 -DE/DX = 0.0 ! ! A19 A(3,9,10) 107.9314 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.9047 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8074 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7641 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5649 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5911 -DE/DX = 0.0 ! ! A25 A(9,11,22) 122.9856 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.8068 -DE/DX = 0.0 ! ! A27 A(2,12,13) 107.9311 -DE/DX = 0.0 ! ! A28 A(2,12,14) 109.9049 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.5657 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.5898 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.7653 -DE/DX = 0.0 ! ! A32 A(12,14,22) 122.9877 -DE/DX = 0.0 ! ! A33 A(3,15,16) 87.8333 -DE/DX = 0.0 ! ! A34 A(3,15,17) 107.7796 -DE/DX = 0.0 ! ! A35 A(3,15,20) 102.6326 -DE/DX = 0.0 ! ! A36 A(16,15,17) 131.8436 -DE/DX = 0.0 ! ! A37 A(16,15,20) 111.2025 -DE/DX = 0.0 ! ! A38 A(17,15,20) 109.2039 -DE/DX = 0.0 ! ! A39 A(2,17,15) 107.7544 -DE/DX = 0.0 ! ! A40 A(2,17,18) 87.8258 -DE/DX = 0.0 ! ! A41 A(2,17,19) 102.6359 -DE/DX = 0.0 ! ! A42 A(15,17,18) 131.85 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.2049 -DE/DX = 0.0 ! ! A44 A(18,17,19) 111.2136 -DE/DX = 0.0 ! ! A45 A(17,19,21) 107.4023 -DE/DX = 0.0 ! ! A46 A(15,20,21) 107.4023 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6725 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.7432 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.205 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.7365 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.2071 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.9001 -DE/DX = 0.0 ! ! A53 A(11,22,14) 61.4551 -DE/DX = 0.0 ! ! A54 A(11,22,21) 103.8439 -DE/DX = 0.0 ! ! A55 A(14,22,21) 103.8297 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.2643 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.2947 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -66.4608 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.7986 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -154.6423 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 103.6021 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 170.1676 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.1658 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.6163 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 87.5757 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -157.534 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) 169.5717 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -69.2363 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 45.654 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 67.235 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -171.573 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -56.6827 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) 58.2577 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -75.2851 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 173.456 -DE/DX = 0.0 ! ! D23 D(6,2,17,15) -179.6161 -DE/DX = 0.0 ! ! D24 D(6,2,17,18) 46.8411 -DE/DX = 0.0 ! ! D25 D(6,2,17,19) -64.4179 -DE/DX = 0.0 ! ! D26 D(12,2,17,15) -63.1978 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 163.2594 -DE/DX = 0.0 ! ! D28 D(12,2,17,19) 52.0004 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2704 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.7924 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.3013 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 154.6359 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 66.4604 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -103.6024 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -87.5574 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 157.5537 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.6341 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 69.2423 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -45.6465 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.5661 -DE/DX = 0.0 ! ! D41 D(15,3,9,10) 171.5904 -DE/DX = 0.0 ! ! D42 D(15,3,9,11) 56.7016 -DE/DX = 0.0 ! ! D43 D(15,3,9,12) -67.218 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 75.2788 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) -58.2665 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -173.4722 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -46.8469 -DE/DX = 0.0 ! ! D48 D(7,3,15,17) 179.6078 -DE/DX = 0.0 ! ! D49 D(7,3,15,20) 64.4021 -DE/DX = 0.0 ! ! D50 D(9,3,15,16) -163.269 -DE/DX = 0.0 ! ! D51 D(9,3,15,17) 63.1857 -DE/DX = 0.0 ! ! D52 D(9,3,15,20) -52.0199 -DE/DX = 0.0 ! ! D53 D(3,9,11,22) -98.6433 -DE/DX = 0.0 ! ! D54 D(10,9,11,22) 145.0964 -DE/DX = 0.0 ! ! D55 D(12,9,11,22) 26.5568 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) -0.0112 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -120.2697 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 123.5281 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 120.2475 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.011 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.2133 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -123.5516 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.19 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0123 -DE/DX = 0.0 ! ! D65 D(9,11,22,14) -29.1286 -DE/DX = 0.0 ! ! D66 D(9,11,22,21) 69.2782 -DE/DX = 0.0 ! ! D67 D(2,12,14,22) 98.662 -DE/DX = 0.0 ! ! D68 D(9,12,14,22) -26.5366 -DE/DX = 0.0 ! ! D69 D(13,12,14,22) -145.0772 -DE/DX = 0.0 ! ! D70 D(12,14,22,11) 29.1201 -DE/DX = 0.0 ! ! D71 D(12,14,22,21) -69.3104 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) 0.0051 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) 103.4969 -DE/DX = 0.0 ! ! D74 D(3,15,17,19) -110.7737 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -103.5192 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0274 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) 145.702 -DE/DX = 0.0 ! ! D78 D(20,15,17,2) 110.7921 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) -145.7161 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) 0.0132 -DE/DX = 0.0 ! ! D81 D(3,15,20,21) 112.0777 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) -155.3211 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) -2.0917 -DE/DX = 0.0 ! ! D84 D(2,17,19,21) -112.0722 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) 2.0707 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) 155.3308 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) -3.2886 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 113.8224 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -119.5104 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) 3.2965 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -113.8189 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 119.5169 -DE/DX = 0.0 ! ! D93 D(19,21,22,11) -89.6409 -DE/DX = 0.0 ! ! D94 D(19,21,22,14) -26.1392 -DE/DX = 0.0 ! ! D95 D(20,21,22,11) 26.1455 -DE/DX = 0.0 ! ! D96 D(20,21,22,14) 89.6472 -DE/DX = 0.0 ! ! D97 D(23,21,22,11) 148.251 -DE/DX = 0.0 ! ! D98 D(23,21,22,14) -148.2473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009274 0.705306 -0.787583 2 6 0 1.118849 1.355220 0.060171 3 6 0 1.119889 -1.354415 0.055699 4 6 0 2.009831 -0.701014 -0.789906 5 1 0 2.568648 1.251875 -1.540141 6 1 0 0.954779 2.429138 -0.023293 7 1 0 0.956745 -2.428196 -0.031257 8 1 0 2.569644 -1.244658 -1.544253 9 6 0 0.792385 -0.772432 1.407148 10 1 0 1.546553 -1.145001 2.131585 11 1 0 -0.183101 -1.163362 1.760093 12 6 0 0.791645 0.768550 1.409653 13 1 0 1.545311 1.139501 2.135440 14 1 0 -0.184306 1.157371 1.763661 15 6 0 -0.652685 -0.699075 -0.957549 16 1 0 -0.428347 -1.413790 -1.726378 17 6 0 -0.653530 0.701796 -0.955304 18 1 0 -0.429711 1.419333 -1.721655 19 8 0 -1.683850 1.164415 -0.107216 20 8 0 -1.682643 -1.165628 -0.111185 21 6 0 -2.319951 -0.001929 0.479615 22 1 0 -2.125360 -0.003742 1.559796 23 1 0 -3.377231 -0.001944 0.182666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390659 0.000000 3 C 2.396786 2.709639 0.000000 4 C 1.406322 2.396785 1.390675 0.000000 5 H 1.085348 2.161850 3.382064 2.165388 0.000000 6 H 2.160485 1.089580 3.787977 3.390970 2.508256 7 H 3.390971 3.787991 1.089580 2.160485 4.291607 8 H 2.165393 3.382064 2.161870 1.085348 2.496537 9 C 2.912280 2.539258 1.507441 2.512831 3.992423 10 H 3.487017 3.274873 2.129601 2.991130 4.502362 11 H 3.845657 3.305762 2.153890 3.394880 4.929202 12 C 2.512861 1.507431 2.539275 2.912328 3.477446 13 H 2.991296 2.129588 3.275045 3.487251 3.817033 14 H 3.394849 2.153888 3.305620 3.845586 4.301487 15 C 3.014498 2.897277 2.144331 2.667789 3.810854 16 H 3.363614 3.640466 2.361431 2.707349 4.015275 17 C 2.668083 2.144639 2.897437 3.014751 3.320701 18 H 2.707577 2.361578 3.640594 3.363836 3.008512 19 O 3.783232 2.814169 3.772532 4.193944 4.488281 20 O 4.193824 3.772585 2.813836 3.782974 5.095068 21 C 4.565979 3.720636 3.720406 4.565897 5.435977 22 H 4.807093 3.823682 3.823384 4.806984 5.763671 23 H 5.518698 4.698046 4.697806 5.518607 6.316139 6 7 8 9 10 6 H 0.000000 7 H 4.857341 0.000000 8 H 4.291607 2.508259 0.000000 9 C 3.510354 2.199450 3.477415 0.000000 10 H 4.215231 2.583089 3.816861 1.110128 0.000000 11 H 4.169087 2.471435 4.301501 1.108588 1.769193 12 C 2.199432 3.510366 3.992475 1.540985 2.180080 13 H 2.583026 4.215382 4.502623 2.180090 2.284506 14 H 2.471459 4.168936 4.929126 2.192069 2.903818 15 C 3.639023 2.537350 3.320435 2.772255 3.818146 16 H 4.425114 2.412661 3.008276 3.423523 4.342390 17 C 2.537521 3.639190 3.811089 3.137706 4.216622 18 H 2.412665 4.425290 4.015527 4.010831 5.032781 19 O 2.927273 4.459302 5.095187 3.489472 4.558633 20 O 4.459379 2.926916 4.487971 2.930137 3.931685 21 C 4.109362 4.109076 5.435859 3.337758 4.357232 22 H 4.232296 4.231880 5.763512 3.021163 3.887462 23 H 4.971809 4.971500 6.316005 4.413469 5.417426 11 12 13 14 15 11 H 0.000000 12 C 2.192081 0.000000 13 H 2.903699 1.110128 0.000000 14 H 2.320736 1.108595 1.769213 0.000000 15 C 2.796721 3.137460 4.216411 3.327274 0.000000 16 H 3.504046 4.010696 5.032718 4.341750 1.073426 17 C 3.327686 2.772365 3.818270 2.796514 1.400873 18 H 4.342085 3.423496 4.342373 3.503752 2.263013 19 O 3.340304 2.930132 3.931616 2.397678 2.293243 20 O 2.397981 3.489426 4.558578 3.340118 1.412380 21 C 2.748578 3.337759 4.357163 2.748405 2.308945 22 H 2.270949 3.021241 3.887441 2.270999 2.998214 23 H 3.746950 4.413466 5.417347 3.746776 3.034672 16 17 18 19 20 16 H 0.000000 17 C 2.262955 0.000000 18 H 2.833128 1.073429 0.000000 19 O 3.293193 1.412384 2.060161 0.000000 20 O 2.060022 2.293226 3.293248 2.330047 0.000000 21 C 3.230777 2.308935 3.230880 1.452361 1.452378 22 H 3.958160 2.998299 3.958320 2.082895 2.082824 23 H 3.785984 3.034596 3.786072 2.076527 2.076568 21 22 23 21 C 0.000000 22 H 1.097570 0.000000 23 H 1.098189 1.861094 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 2.023510 0.703099 -0.702538 2 6 0 1.094244 1.354824 0.100988 3 6 0 1.094063 -1.354815 0.101015 4 6 0 2.023433 -0.703222 -0.702525 5 1 0 2.618216 1.248164 -1.428630 6 1 0 0.934882 2.428675 0.008079 7 1 0 0.934658 -2.428667 0.008185 8 1 0 2.618087 -1.248373 -1.428595 9 6 0 0.703175 -0.770438 1.434464 10 1 0 1.421959 -1.142141 2.194446 11 1 0 -0.288151 -1.160341 1.741413 12 6 0 0.703131 0.770546 1.434404 13 1 0 1.421743 1.142364 2.194490 14 1 0 -0.288297 1.160395 1.741113 15 6 0 -0.628142 -0.700364 -0.996191 16 1 0 -0.367991 -1.416458 -1.752348 17 6 0 -0.628353 0.700509 -0.996286 18 1 0 -0.368080 1.416669 -1.752343 19 8 0 -1.697471 1.165002 -0.198751 20 8 0 -1.697308 -1.165045 -0.198836 21 6 0 -2.361289 -0.000078 0.359180 22 1 0 -2.218120 -0.000182 1.447373 23 1 0 -3.403305 -0.000112 0.012448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000226 1.0977923 1.0231742 ********************************************************************** 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201376 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857867 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870178 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870176 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857865 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857464 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258253 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862204 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993053 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823265 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993126 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823243 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425814 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425857 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791317 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876221 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871841 Mulliken charges: 1 1 C -0.201357 2 C -0.080827 3 C -0.080782 4 C -0.201376 5 H 0.142133 6 H 0.129822 7 H 0.129824 8 H 0.142135 9 C -0.258254 10 H 0.137796 11 H 0.142536 12 C -0.258253 13 H 0.137796 14 H 0.142547 15 C 0.006947 16 H 0.176735 17 C 0.006874 18 H 0.176757 19 O -0.425814 20 O -0.425857 21 C 0.208683 22 H 0.123779 23 H 0.128159 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059224 2 C 0.048994 3 C 0.049042 4 C -0.059242 9 C 0.022077 12 C 0.022090 15 C 0.183682 17 C 0.183631 19 O -0.425814 20 O -0.425857 21 C 0.460621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0676 Y= 0.0001 Z= 0.2349 Tot= 0.2444 N-N= 3.833640273807D+02 E-N=-6.904619314253D+02 KE=-3.754903544687D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C9H12O2|SL7514|02-Mar-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,2.0092739392,0.7053061892,-0.78 75832217|C,1.1188485749,1.3552204939,0.0601707473|C,1.1198885396,-1.35 44147336,0.0556985019|C,2.0098305344,-0.7010135667,-0.7899063541|H,2.5 686481625,1.2518752767,-1.5401408561|H,0.954778599,2.4291381565,-0.023 2934739|H,0.9567453898,-2.4281963396,-0.0312572603|H,2.5696442909,-1.2 446583081,-1.5442531199|C,0.7923852836,-0.7724323054,1.4071480739|H,1. 5465525223,-1.1450014468,2.1315845931|H,-0.1831007258,-1.1633615126,1. 760092608|C,0.7916445102,0.768550073,1.4096532905|H,1.5453112539,1.139 5007388,2.1354397094|H,-0.1843056529,1.1573713228,1.7636606858|C,-0.65 26849644,-0.6990747089,-0.9575487066|H,-0.4283470352,-1.4137901246,-1. 7263777008|C,-0.6535300498,0.7017960054,-0.9553037526|H,-0.4297110103, 1.4193333491,-1.7216553815|O,-1.6838502619,1.1644151886,-0.1072155422| O,-1.6826433774,-1.1656280981,-0.1111850292|C,-2.3199510925,-0.0019287 124,0.4796150616|H,-2.1253603184,-0.0037416205,1.5597962471|H,-3.37723 11116,-0.0019443165,0.1826658803||Version=EM64W-G09RevD.01|State=1-A|H F=-0.005433|RMSD=9.237e-009|RMSF=6.032e-006|Dipole=-0.0221712,-0.00014 03,0.0935813|PG=C01 [X(C9H12O2)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:27:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0092739392,0.7053061892,-0.7875832217 C,0,1.1188485749,1.3552204939,0.0601707473 C,0,1.1198885396,-1.3544147336,0.0556985019 C,0,2.0098305344,-0.7010135667,-0.7899063541 H,0,2.5686481625,1.2518752767,-1.5401408561 H,0,0.954778599,2.4291381565,-0.0232934739 H,0,0.9567453898,-2.4281963396,-0.0312572603 H,0,2.5696442909,-1.2446583081,-1.5442531199 C,0,0.7923852836,-0.7724323054,1.4071480739 H,0,1.5465525223,-1.1450014468,2.1315845931 H,0,-0.1831007258,-1.1633615126,1.760092608 C,0,0.7916445102,0.768550073,1.4096532905 H,0,1.5453112539,1.1395007388,2.1354397094 H,0,-0.1843056529,1.1573713228,1.7636606858 C,0,-0.6526849644,-0.6990747089,-0.9575487066 H,0,-0.4283470352,-1.4137901246,-1.7263777008 C,0,-0.6535300498,0.7017960054,-0.9553037526 H,0,-0.4297110103,1.4193333491,-1.7216553815 O,0,-1.6838502619,1.1644151886,-0.1072155422 O,0,-1.6826433774,-1.1656280981,-0.1111850292 C,0,-2.3199510925,-0.0019287124,0.4796150616 H,0,-2.1253603184,-0.0037416205,1.5597962471 H,0,-3.3772311116,-0.0019443165,0.1826658803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5074 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1446 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5074 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1443 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(11,22) 2.2709 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,22) 2.271 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4009 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9436 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1538 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1482 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.6867 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1874 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.6307 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 114.8019 calculate D2E/DX2 analytically ! ! A8 A(6,2,17) 98.0238 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 97.234 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.6854 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1833 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 95.6286 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.8026 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 98.0306 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 97.2411 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9426 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1487 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.1543 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.9314 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.9047 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8074 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7641 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5649 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5911 calculate D2E/DX2 analytically ! ! A25 A(9,11,22) 122.9856 calculate D2E/DX2 analytically ! ! A26 A(2,12,9) 112.8068 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 107.9311 calculate D2E/DX2 analytically ! ! A28 A(2,12,14) 109.9049 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.5657 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5898 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7653 calculate D2E/DX2 analytically ! ! A32 A(12,14,22) 122.9877 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 87.8333 calculate D2E/DX2 analytically ! ! A34 A(3,15,17) 107.7796 calculate D2E/DX2 analytically ! ! A35 A(3,15,20) 102.6326 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 131.8436 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 111.2025 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 109.2039 calculate D2E/DX2 analytically ! ! A39 A(2,17,15) 107.7544 calculate D2E/DX2 analytically ! ! A40 A(2,17,18) 87.8258 calculate D2E/DX2 analytically ! ! A41 A(2,17,19) 102.6359 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 131.85 calculate D2E/DX2 analytically ! ! A43 A(15,17,19) 109.2049 calculate D2E/DX2 analytically ! ! A44 A(18,17,19) 111.2136 calculate D2E/DX2 analytically ! ! A45 A(17,19,21) 107.4023 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 107.4023 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6725 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7432 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.205 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7365 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2071 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.9001 calculate D2E/DX2 analytically ! ! A53 A(11,22,14) 61.4551 calculate D2E/DX2 analytically ! ! A54 A(11,22,21) 103.8439 calculate D2E/DX2 analytically ! ! A55 A(14,22,21) 103.8297 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -169.2643 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.2947 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -66.4608 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.7986 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -154.6423 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 103.6021 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 170.1676 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1658 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -33.6163 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 87.5757 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) -157.534 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,9) 169.5717 calculate D2E/DX2 analytically ! ! D15 D(6,2,12,13) -69.2363 calculate D2E/DX2 analytically ! ! D16 D(6,2,12,14) 45.654 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 67.235 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -171.573 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -56.6827 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) 58.2577 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) -75.2851 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) 173.456 calculate D2E/DX2 analytically ! ! D23 D(6,2,17,15) -179.6161 calculate D2E/DX2 analytically ! ! D24 D(6,2,17,18) 46.8411 calculate D2E/DX2 analytically ! ! D25 D(6,2,17,19) -64.4179 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,15) -63.1978 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 163.2594 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,19) 52.0004 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.2704 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.7924 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -35.3013 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,8) 154.6359 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 66.4604 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -103.6024 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -87.5574 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) 157.5537 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 33.6341 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) 69.2423 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) -45.6465 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.5661 calculate D2E/DX2 analytically ! ! D41 D(15,3,9,10) 171.5904 calculate D2E/DX2 analytically ! ! D42 D(15,3,9,11) 56.7016 calculate D2E/DX2 analytically ! ! D43 D(15,3,9,12) -67.218 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) 75.2788 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) -58.2665 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) -173.4722 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -46.8469 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,17) 179.6078 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,20) 64.4021 calculate D2E/DX2 analytically ! ! D50 D(9,3,15,16) -163.269 calculate D2E/DX2 analytically ! ! D51 D(9,3,15,17) 63.1857 calculate D2E/DX2 analytically ! ! D52 D(9,3,15,20) -52.0199 calculate D2E/DX2 analytically ! ! D53 D(3,9,11,22) -98.6433 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,22) 145.0964 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,22) 26.5568 calculate D2E/DX2 analytically ! ! D56 D(3,9,12,2) -0.0112 calculate D2E/DX2 analytically ! ! D57 D(3,9,12,13) -120.2697 calculate D2E/DX2 analytically ! ! D58 D(3,9,12,14) 123.5281 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,2) 120.2475 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.011 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.2133 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,2) -123.5516 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.19 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0123 calculate D2E/DX2 analytically ! ! D65 D(9,11,22,14) -29.1286 calculate D2E/DX2 analytically ! ! D66 D(9,11,22,21) 69.2782 calculate D2E/DX2 analytically ! ! D67 D(2,12,14,22) 98.662 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,22) -26.5366 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,22) -145.0772 calculate D2E/DX2 analytically ! ! D70 D(12,14,22,11) 29.1201 calculate D2E/DX2 analytically ! ! D71 D(12,14,22,21) -69.3104 calculate D2E/DX2 analytically ! ! D72 D(3,15,17,2) 0.0051 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,18) 103.4969 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,19) -110.7737 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -103.5192 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0274 calculate D2E/DX2 analytically ! ! D77 D(16,15,17,19) 145.702 calculate D2E/DX2 analytically ! ! D78 D(20,15,17,2) 110.7921 calculate D2E/DX2 analytically ! ! D79 D(20,15,17,18) -145.7161 calculate D2E/DX2 analytically ! ! D80 D(20,15,17,19) 0.0132 calculate D2E/DX2 analytically ! ! D81 D(3,15,20,21) 112.0777 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,21) -155.3211 calculate D2E/DX2 analytically ! ! D83 D(17,15,20,21) -2.0917 calculate D2E/DX2 analytically ! ! D84 D(2,17,19,21) -112.0722 calculate D2E/DX2 analytically ! ! D85 D(15,17,19,21) 2.0707 calculate D2E/DX2 analytically ! ! D86 D(18,17,19,21) 155.3308 calculate D2E/DX2 analytically ! ! D87 D(17,19,21,20) -3.2886 calculate D2E/DX2 analytically ! ! D88 D(17,19,21,22) 113.8224 calculate D2E/DX2 analytically ! ! D89 D(17,19,21,23) -119.5104 calculate D2E/DX2 analytically ! ! D90 D(15,20,21,19) 3.2965 calculate D2E/DX2 analytically ! ! D91 D(15,20,21,22) -113.8189 calculate D2E/DX2 analytically ! ! D92 D(15,20,21,23) 119.5169 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,11) -89.6409 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,14) -26.1392 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,11) 26.1455 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,14) 89.6472 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,11) 148.251 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,14) -148.2473 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009274 0.705306 -0.787583 2 6 0 1.118849 1.355220 0.060171 3 6 0 1.119889 -1.354415 0.055699 4 6 0 2.009831 -0.701014 -0.789906 5 1 0 2.568648 1.251875 -1.540141 6 1 0 0.954779 2.429138 -0.023293 7 1 0 0.956745 -2.428196 -0.031257 8 1 0 2.569644 -1.244658 -1.544253 9 6 0 0.792385 -0.772432 1.407148 10 1 0 1.546553 -1.145001 2.131585 11 1 0 -0.183101 -1.163362 1.760093 12 6 0 0.791645 0.768550 1.409653 13 1 0 1.545311 1.139501 2.135440 14 1 0 -0.184306 1.157371 1.763661 15 6 0 -0.652685 -0.699075 -0.957549 16 1 0 -0.428347 -1.413790 -1.726378 17 6 0 -0.653530 0.701796 -0.955304 18 1 0 -0.429711 1.419333 -1.721655 19 8 0 -1.683850 1.164415 -0.107216 20 8 0 -1.682643 -1.165628 -0.111185 21 6 0 -2.319951 -0.001929 0.479615 22 1 0 -2.125360 -0.003742 1.559796 23 1 0 -3.377231 -0.001944 0.182666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390659 0.000000 3 C 2.396786 2.709639 0.000000 4 C 1.406322 2.396785 1.390675 0.000000 5 H 1.085348 2.161850 3.382064 2.165388 0.000000 6 H 2.160485 1.089580 3.787977 3.390970 2.508256 7 H 3.390971 3.787991 1.089580 2.160485 4.291607 8 H 2.165393 3.382064 2.161870 1.085348 2.496537 9 C 2.912280 2.539258 1.507441 2.512831 3.992423 10 H 3.487017 3.274873 2.129601 2.991130 4.502362 11 H 3.845657 3.305762 2.153890 3.394880 4.929202 12 C 2.512861 1.507431 2.539275 2.912328 3.477446 13 H 2.991296 2.129588 3.275045 3.487251 3.817033 14 H 3.394849 2.153888 3.305620 3.845586 4.301487 15 C 3.014498 2.897277 2.144331 2.667789 3.810854 16 H 3.363614 3.640466 2.361431 2.707349 4.015275 17 C 2.668083 2.144639 2.897437 3.014751 3.320701 18 H 2.707577 2.361578 3.640594 3.363836 3.008512 19 O 3.783232 2.814169 3.772532 4.193944 4.488281 20 O 4.193824 3.772585 2.813836 3.782974 5.095068 21 C 4.565979 3.720636 3.720406 4.565897 5.435977 22 H 4.807093 3.823682 3.823384 4.806984 5.763671 23 H 5.518698 4.698046 4.697806 5.518607 6.316139 6 7 8 9 10 6 H 0.000000 7 H 4.857341 0.000000 8 H 4.291607 2.508259 0.000000 9 C 3.510354 2.199450 3.477415 0.000000 10 H 4.215231 2.583089 3.816861 1.110128 0.000000 11 H 4.169087 2.471435 4.301501 1.108588 1.769193 12 C 2.199432 3.510366 3.992475 1.540985 2.180080 13 H 2.583026 4.215382 4.502623 2.180090 2.284506 14 H 2.471459 4.168936 4.929126 2.192069 2.903818 15 C 3.639023 2.537350 3.320435 2.772255 3.818146 16 H 4.425114 2.412661 3.008276 3.423523 4.342390 17 C 2.537521 3.639190 3.811089 3.137706 4.216622 18 H 2.412665 4.425290 4.015527 4.010831 5.032781 19 O 2.927273 4.459302 5.095187 3.489472 4.558633 20 O 4.459379 2.926916 4.487971 2.930137 3.931685 21 C 4.109362 4.109076 5.435859 3.337758 4.357232 22 H 4.232296 4.231880 5.763512 3.021163 3.887462 23 H 4.971809 4.971500 6.316005 4.413469 5.417426 11 12 13 14 15 11 H 0.000000 12 C 2.192081 0.000000 13 H 2.903699 1.110128 0.000000 14 H 2.320736 1.108595 1.769213 0.000000 15 C 2.796721 3.137460 4.216411 3.327274 0.000000 16 H 3.504046 4.010696 5.032718 4.341750 1.073426 17 C 3.327686 2.772365 3.818270 2.796514 1.400873 18 H 4.342085 3.423496 4.342373 3.503752 2.263013 19 O 3.340304 2.930132 3.931616 2.397678 2.293243 20 O 2.397981 3.489426 4.558578 3.340118 1.412380 21 C 2.748578 3.337759 4.357163 2.748405 2.308945 22 H 2.270949 3.021241 3.887441 2.270999 2.998214 23 H 3.746950 4.413466 5.417347 3.746776 3.034672 16 17 18 19 20 16 H 0.000000 17 C 2.262955 0.000000 18 H 2.833128 1.073429 0.000000 19 O 3.293193 1.412384 2.060161 0.000000 20 O 2.060022 2.293226 3.293248 2.330047 0.000000 21 C 3.230777 2.308935 3.230880 1.452361 1.452378 22 H 3.958160 2.998299 3.958320 2.082895 2.082824 23 H 3.785984 3.034596 3.786072 2.076527 2.076568 21 22 23 21 C 0.000000 22 H 1.097570 0.000000 23 H 1.098189 1.861094 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 2.023510 0.703099 -0.702538 2 6 0 1.094244 1.354824 0.100988 3 6 0 1.094063 -1.354815 0.101015 4 6 0 2.023433 -0.703222 -0.702525 5 1 0 2.618216 1.248164 -1.428630 6 1 0 0.934882 2.428675 0.008079 7 1 0 0.934658 -2.428667 0.008185 8 1 0 2.618087 -1.248373 -1.428595 9 6 0 0.703175 -0.770438 1.434464 10 1 0 1.421959 -1.142141 2.194446 11 1 0 -0.288151 -1.160341 1.741413 12 6 0 0.703131 0.770546 1.434404 13 1 0 1.421743 1.142364 2.194490 14 1 0 -0.288297 1.160395 1.741113 15 6 0 -0.628142 -0.700364 -0.996191 16 1 0 -0.367991 -1.416458 -1.752348 17 6 0 -0.628353 0.700509 -0.996286 18 1 0 -0.368080 1.416669 -1.752343 19 8 0 -1.697471 1.165002 -0.198751 20 8 0 -1.697308 -1.165045 -0.198836 21 6 0 -2.361289 -0.000078 0.359180 22 1 0 -2.218120 -0.000182 1.447373 23 1 0 -3.403305 -0.000112 0.012448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000226 1.0977923 1.0231742 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 383.3640273807 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Transition State Diels-Alder Endo PM6.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=911009. 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) = -0.543299760943E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-08 -V/T= 0.9999 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=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.18D-06 Max=5.72D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.05D-06 Max=8.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.23D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.41D-08 Max=3.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=9.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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 -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62452 -0.59963 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15899 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080827 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201376 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857867 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870178 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870176 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857865 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.258254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862204 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857464 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258253 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.862204 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993053 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823265 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993126 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823243 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425814 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425857 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791317 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.876221 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871841 Mulliken charges: 1 1 C -0.201357 2 C -0.080827 3 C -0.080782 4 C -0.201376 5 H 0.142133 6 H 0.129822 7 H 0.129824 8 H 0.142135 9 C -0.258254 10 H 0.137796 11 H 0.142536 12 C -0.258253 13 H 0.137796 14 H 0.142547 15 C 0.006947 16 H 0.176735 17 C 0.006874 18 H 0.176757 19 O -0.425814 20 O -0.425857 21 C 0.208683 22 H 0.123779 23 H 0.128159 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059224 2 C 0.048994 3 C 0.049042 4 C -0.059242 9 C 0.022077 12 C 0.022090 15 C 0.183682 17 C 0.183631 19 O -0.425814 20 O -0.425857 21 C 0.460621 APT charges: 1 1 C -0.239742 2 C -0.040526 3 C -0.040533 4 C -0.239804 5 H 0.168961 6 H 0.120339 7 H 0.120372 8 H 0.168972 9 C -0.258900 10 H 0.131498 11 H 0.127603 12 C -0.258923 13 H 0.131505 14 H 0.127608 15 C 0.173810 16 H 0.142944 17 C 0.173875 18 H 0.142966 19 O -0.611986 20 O -0.611892 21 C 0.403185 22 H 0.065639 23 H 0.102934 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070781 2 C 0.079813 3 C 0.079839 4 C -0.070832 9 C 0.000201 12 C 0.000189 15 C 0.316754 17 C 0.316841 19 O -0.611986 20 O -0.611892 21 C 0.571758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0676 Y= 0.0001 Z= 0.2349 Tot= 0.2444 N-N= 3.833640273807D+02 E-N=-6.904619314280D+02 KE=-3.754903544383D+01 Exact polarizability: 101.008 -0.005 86.916 -7.301 -0.001 62.029 Approx polarizability: 81.520 -0.008 83.842 -10.164 -0.001 46.267 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 --- -959.4664 -2.1970 -1.7747 -0.5641 -0.0080 1.2081 Low frequencies --- 3.5480 90.7373 111.7720 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9819712 7.8767781 13.0145298 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 -- -959.4664 90.7373 111.7719 Red. masses -- 6.6449 4.4320 5.2247 Frc consts -- 3.6041 0.0215 0.0385 IR Inten -- 15.8097 0.2251 0.7016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.05 0.08 -0.07 -0.02 0.09 0.06 0.09 2 6 0.31 0.07 0.12 0.20 0.07 -0.01 0.23 0.09 0.19 3 6 0.31 -0.07 0.12 -0.20 0.07 0.01 -0.23 0.09 -0.19 4 6 -0.04 -0.11 0.05 -0.08 -0.07 0.02 -0.09 0.06 -0.09 5 1 -0.15 -0.05 -0.16 0.13 -0.17 -0.05 0.15 0.07 0.14 6 1 0.01 0.02 0.02 0.29 0.07 -0.07 0.23 0.09 0.21 7 1 0.01 -0.02 0.02 -0.29 0.07 0.07 -0.23 0.09 -0.21 8 1 -0.15 0.05 -0.16 -0.13 -0.17 0.05 -0.15 0.07 -0.14 9 6 -0.01 0.00 -0.02 -0.08 0.15 0.02 0.00 -0.01 -0.06 10 1 -0.04 0.02 0.04 -0.07 0.10 -0.02 0.15 -0.07 -0.23 11 1 -0.01 -0.01 -0.07 -0.10 0.26 0.08 0.06 -0.03 0.09 12 6 -0.01 0.00 -0.02 0.08 0.15 -0.02 0.00 -0.01 0.06 13 1 -0.04 -0.02 0.04 0.07 0.10 0.02 -0.15 -0.07 0.23 14 1 -0.01 0.01 -0.07 0.10 0.26 -0.08 -0.06 -0.03 -0.09 15 6 -0.26 0.14 -0.19 0.05 0.04 -0.05 0.05 -0.11 0.10 16 1 0.30 -0.13 0.28 0.03 0.16 -0.18 -0.21 -0.12 -0.01 17 6 -0.26 -0.14 -0.19 -0.05 0.04 0.05 -0.05 -0.11 -0.10 18 1 0.30 0.13 0.28 -0.03 0.16 0.18 0.21 -0.12 0.01 19 8 0.00 0.01 0.01 -0.01 -0.09 0.17 -0.03 -0.03 -0.18 20 8 0.00 -0.01 0.01 0.01 -0.09 -0.17 0.03 -0.03 0.18 21 6 -0.02 0.00 0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.01 0.00 0.01 0.00 -0.32 0.00 0.00 0.21 0.00 23 1 -0.02 0.00 0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 166.5092 207.8433 214.5242 Red. masses -- 2.4616 4.3832 1.9819 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9365 9.8879 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 -0.03 0.06 -0.02 2 6 0.04 0.00 0.00 0.01 0.00 0.08 -0.01 0.03 0.01 3 6 0.04 0.00 0.00 0.01 0.00 0.08 0.01 0.03 -0.01 4 6 0.01 0.00 -0.04 -0.07 0.00 -0.03 0.03 0.06 0.02 5 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 -0.08 0.07 -0.06 6 1 0.05 0.00 0.01 -0.01 0.00 0.10 -0.10 0.02 0.01 7 1 0.05 0.00 0.01 -0.01 0.00 0.10 0.10 0.02 -0.01 8 1 -0.02 0.00 -0.06 -0.17 0.00 -0.11 0.08 0.07 0.06 9 6 0.08 0.00 0.01 0.20 0.00 0.13 -0.15 0.01 -0.05 10 1 0.08 -0.01 0.00 0.32 0.00 0.03 -0.41 -0.19 0.09 11 1 0.07 0.02 0.02 0.25 0.01 0.27 -0.30 0.17 -0.29 12 6 0.08 0.00 0.01 0.20 0.00 0.13 0.15 0.01 0.05 13 1 0.08 0.01 0.00 0.32 0.00 0.03 0.41 -0.19 -0.09 14 1 0.07 -0.02 0.02 0.24 -0.01 0.27 0.30 0.17 0.30 15 6 0.00 0.00 0.07 0.02 0.00 0.04 -0.02 -0.08 0.01 16 1 0.01 0.00 0.07 0.09 0.01 0.05 -0.04 -0.11 0.03 17 6 0.00 0.00 0.07 0.02 0.00 0.04 0.02 -0.08 -0.01 18 1 0.01 0.00 0.07 0.09 -0.01 0.05 0.04 -0.11 -0.03 19 8 -0.01 0.00 0.07 -0.15 -0.01 -0.19 0.06 -0.02 0.00 20 8 -0.01 0.00 0.07 -0.15 0.01 -0.19 -0.06 -0.02 0.00 21 6 -0.22 0.00 -0.20 -0.01 0.00 -0.01 0.00 0.01 0.00 22 1 -0.65 0.00 -0.15 0.27 0.00 -0.05 0.00 0.01 0.00 23 1 -0.09 0.00 -0.61 -0.09 0.00 0.25 0.00 0.06 0.00 7 8 9 A A A Frequencies -- 226.8127 258.4522 357.8209 Red. masses -- 4.7557 4.7867 2.7923 Frc consts -- 0.1441 0.1884 0.2106 IR Inten -- 0.4105 0.8439 1.8027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.03 0.24 0.00 0.07 0.06 0.00 0.13 2 6 -0.01 0.04 0.02 0.09 -0.01 -0.09 -0.11 -0.02 -0.05 3 6 0.01 0.04 -0.02 0.09 0.01 -0.09 -0.11 0.02 -0.05 4 6 -0.01 0.07 -0.03 0.24 0.00 0.07 0.06 0.00 0.13 5 1 0.04 0.09 0.07 0.40 0.01 0.21 0.18 0.00 0.23 6 1 -0.04 0.04 0.00 0.11 -0.01 -0.12 -0.26 -0.05 -0.14 7 1 0.04 0.04 0.00 0.11 0.01 -0.12 -0.26 0.05 -0.14 8 1 -0.04 0.09 -0.07 0.40 -0.01 0.21 0.18 0.00 0.23 9 6 0.12 0.04 0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 10 1 0.30 0.18 -0.09 -0.06 0.00 -0.06 0.30 0.01 -0.15 11 1 0.22 -0.09 0.18 -0.02 -0.01 -0.17 0.19 0.00 0.24 12 6 -0.12 0.04 -0.02 -0.01 0.00 -0.11 0.11 0.00 0.02 13 1 -0.31 0.18 0.09 -0.06 0.00 -0.06 0.30 -0.01 -0.15 14 1 -0.22 -0.09 -0.18 -0.02 0.01 -0.17 0.19 0.00 0.24 15 6 -0.07 -0.16 0.01 -0.05 0.00 0.12 -0.11 0.01 -0.13 16 1 -0.11 -0.22 0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 17 6 0.07 -0.16 -0.01 -0.05 0.00 0.12 -0.11 -0.01 -0.13 18 1 0.11 -0.22 -0.06 -0.02 0.00 0.13 -0.13 0.00 -0.13 19 8 0.26 -0.02 0.13 -0.19 -0.01 -0.04 0.02 0.01 0.03 20 8 -0.25 -0.02 -0.13 -0.19 0.01 -0.04 0.02 -0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 0.09 -0.01 0.00 -0.02 22 1 0.00 -0.08 0.00 0.09 0.00 0.07 -0.08 0.00 -0.01 23 1 0.00 0.31 0.00 -0.16 0.00 0.28 0.01 0.00 -0.09 10 11 12 A A A Frequencies -- 452.5213 517.8595 558.1781 Red. masses -- 2.6289 4.4166 4.9166 Frc consts -- 0.3172 0.6979 0.9025 IR Inten -- 1.7742 0.6702 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 0.16 0.13 -0.04 -0.03 -0.11 0.15 2 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 -0.08 -0.05 0.05 3 6 0.08 -0.02 0.04 -0.04 0.03 0.13 0.08 -0.04 -0.05 4 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 0.03 -0.11 -0.16 5 1 0.42 0.06 0.43 0.37 0.06 0.10 0.07 0.00 0.30 6 1 -0.03 -0.01 -0.07 -0.09 0.01 -0.01 -0.11 -0.07 -0.11 7 1 0.03 -0.01 0.07 0.09 0.01 0.01 0.11 -0.07 0.11 8 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 -0.07 0.00 -0.30 9 6 0.00 0.05 -0.01 -0.04 -0.17 0.17 0.02 0.09 -0.09 10 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 -0.10 0.05 -0.01 11 1 -0.06 0.08 -0.13 -0.06 -0.12 0.17 -0.04 0.10 -0.24 12 6 0.00 0.05 0.01 0.04 -0.17 -0.17 -0.02 0.09 0.09 13 1 0.12 0.05 -0.10 0.10 -0.14 -0.23 0.10 0.05 0.01 14 1 0.06 0.08 0.13 0.06 -0.12 -0.17 0.04 0.10 0.24 15 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 0.23 0.00 0.22 16 1 -0.04 -0.03 -0.03 0.16 -0.03 0.16 0.25 -0.05 0.24 17 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 -0.23 0.00 -0.22 18 1 0.04 -0.02 0.03 -0.16 -0.03 -0.16 -0.25 -0.05 -0.24 19 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 0.02 0.04 0.08 20 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 -0.02 0.04 -0.08 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 571.8380 696.3214 770.5238 Red. masses -- 5.9360 6.8903 5.6678 Frc consts -- 1.1436 1.9684 1.9826 IR Inten -- 1.9411 0.6822 4.7891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 2 6 -0.03 0.35 -0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 3 6 -0.03 -0.35 -0.03 0.00 0.02 -0.01 0.04 0.07 0.02 4 6 -0.15 -0.02 0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 5 1 0.00 -0.19 0.11 0.01 0.01 0.00 0.00 -0.03 0.08 6 1 0.02 0.33 -0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 7 1 0.02 -0.33 -0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 8 1 0.00 0.19 0.10 0.01 -0.01 0.00 0.00 -0.03 -0.08 9 6 0.05 -0.04 -0.19 -0.02 0.00 -0.01 0.01 -0.02 0.03 10 1 0.16 0.12 -0.20 0.03 0.03 -0.03 -0.09 -0.04 0.11 11 1 0.09 0.05 0.02 0.02 -0.05 0.04 -0.02 -0.04 -0.07 12 6 0.05 0.04 -0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 13 1 0.16 -0.12 -0.20 0.03 -0.03 -0.03 0.09 -0.04 -0.11 14 1 0.09 -0.05 0.02 0.02 0.05 0.04 0.02 -0.03 0.08 15 6 0.07 0.00 0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 16 1 0.11 0.03 0.08 0.17 0.31 -0.08 -0.14 0.27 0.15 17 6 0.07 0.00 0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 18 1 0.11 -0.03 0.08 0.17 -0.31 -0.08 0.15 0.27 -0.15 19 8 0.01 0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 20 8 0.01 0.00 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 21 6 0.01 0.00 -0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 22 1 0.02 0.00 -0.01 0.36 0.00 -0.21 0.00 0.09 0.00 23 1 0.02 0.00 -0.01 0.24 0.00 -0.19 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 772.0483 792.4540 829.4513 Red. masses -- 1.2638 1.1543 2.3441 Frc consts -- 0.4438 0.4271 0.9502 IR Inten -- 8.7403 63.8822 11.0672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.01 -0.05 -0.10 -0.07 0.06 2 6 0.00 0.04 0.01 0.02 0.02 0.02 -0.03 0.12 -0.02 3 6 0.00 -0.04 0.01 0.02 -0.02 0.02 0.03 0.12 0.02 4 6 -0.01 0.01 0.01 -0.03 0.01 -0.05 0.10 -0.07 -0.06 5 1 0.07 -0.01 0.07 0.33 0.05 0.30 0.02 -0.03 0.16 6 1 0.06 0.05 0.04 0.39 0.09 0.24 0.30 0.17 0.13 7 1 0.06 -0.05 0.04 0.39 -0.09 0.24 -0.30 0.17 -0.13 8 1 0.07 0.01 0.07 0.33 -0.05 0.30 -0.02 -0.03 -0.16 9 6 0.09 0.00 0.02 -0.02 0.01 0.01 0.03 -0.04 0.10 10 1 -0.30 -0.25 0.23 0.11 0.09 -0.06 -0.16 -0.05 0.24 11 1 -0.15 0.24 -0.31 0.06 -0.09 0.12 -0.04 -0.05 -0.09 12 6 0.09 0.00 0.02 -0.02 -0.01 0.01 -0.03 -0.04 -0.10 13 1 -0.30 0.25 0.22 0.11 -0.09 -0.06 0.16 -0.05 -0.24 14 1 -0.15 -0.24 -0.31 0.06 0.09 0.12 0.04 -0.05 0.09 15 6 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.07 -0.07 -0.05 16 1 -0.22 0.08 -0.20 -0.11 0.01 -0.08 -0.25 0.10 -0.32 17 6 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.07 -0.07 0.05 18 1 -0.22 -0.08 -0.20 -0.11 -0.01 -0.08 0.25 0.10 0.32 19 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 20 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 858.9031 860.6370 933.3145 Red. masses -- 1.3225 1.1745 1.7242 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4835 19.4828 3.0776 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 -0.05 0.01 -0.03 0.01 -0.04 0.12 2 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.01 0.01 0.08 0.01 3 6 0.01 -0.07 0.01 -0.03 0.03 -0.02 -0.01 0.08 -0.01 4 6 -0.04 0.03 0.02 -0.05 -0.01 -0.03 -0.01 -0.04 -0.12 5 1 -0.01 0.04 -0.04 0.28 0.06 0.28 -0.31 -0.08 -0.18 6 1 -0.20 -0.10 -0.09 -0.16 -0.04 -0.03 -0.43 -0.02 -0.30 7 1 0.19 -0.10 0.09 -0.16 0.05 -0.03 0.43 -0.02 0.30 8 1 0.02 0.04 0.05 0.28 -0.06 0.28 0.31 -0.08 0.18 9 6 0.00 0.02 -0.01 0.03 0.01 0.00 -0.06 -0.03 0.04 10 1 0.00 0.06 0.01 -0.08 -0.13 0.02 0.07 -0.04 -0.07 11 1 0.00 0.04 -0.01 -0.05 0.12 -0.09 0.01 -0.06 0.20 12 6 0.00 0.02 0.01 0.03 -0.02 0.00 0.06 -0.03 -0.04 13 1 -0.01 0.06 -0.01 -0.08 0.13 0.02 -0.07 -0.04 0.07 14 1 0.00 0.03 0.00 -0.05 -0.12 -0.09 -0.01 -0.06 -0.20 15 6 0.06 0.01 0.02 0.00 0.02 0.01 -0.02 0.02 -0.01 16 1 -0.41 0.27 -0.40 0.37 -0.17 0.33 -0.05 -0.01 0.01 17 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 0.02 0.02 0.01 18 1 0.43 0.28 0.42 0.35 0.16 0.31 0.05 -0.01 -0.01 19 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 23 24 A A A Frequencies -- 945.8544 957.8821 978.2103 Red. masses -- 1.4046 1.4636 2.1222 Frc consts -- 0.7404 0.7912 1.1964 IR Inten -- 0.1631 1.4319 45.9821 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 0.01 2 6 -0.06 -0.05 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 3 6 -0.06 0.05 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 4 6 0.02 0.01 0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 5 1 -0.25 -0.01 -0.16 0.40 0.01 0.38 -0.03 -0.02 -0.04 6 1 0.41 0.05 0.32 -0.26 -0.02 -0.14 -0.05 0.00 -0.05 7 1 0.41 -0.05 0.32 0.26 -0.02 0.14 0.05 0.00 0.05 8 1 -0.25 0.01 -0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 9 6 0.03 0.05 -0.05 -0.06 -0.01 -0.02 0.00 0.00 -0.01 10 1 -0.01 -0.08 -0.08 0.13 -0.03 -0.18 0.03 -0.02 -0.03 11 1 -0.02 0.15 -0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 12 6 0.03 -0.05 -0.05 0.06 -0.01 0.02 0.00 -0.01 0.01 13 1 -0.01 0.08 -0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 14 1 -0.02 -0.15 -0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 15 6 -0.01 -0.01 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 16 1 0.13 -0.18 0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 17 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.03 0.01 0.03 18 1 0.13 0.18 0.19 0.02 0.03 0.03 -0.43 0.29 0.14 19 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 20 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 21 6 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.23 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.56 0.00 25 26 27 A A A Frequencies -- 986.9246 1000.9859 1008.2500 Red. masses -- 1.4889 2.3658 1.6367 Frc consts -- 0.8545 1.3966 0.9803 IR Inten -- 1.2131 10.6435 2.0296 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 0.02 -0.07 0.09 0.06 0.07 0.01 3 6 0.00 0.00 0.00 0.02 0.07 0.09 -0.06 0.07 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.05 5 1 0.00 0.00 0.00 0.01 0.13 0.14 0.15 -0.20 -0.07 6 1 0.00 0.00 0.01 -0.33 -0.11 0.25 -0.28 -0.02 -0.25 7 1 0.00 0.00 0.01 -0.33 0.11 0.25 0.28 -0.02 0.25 8 1 0.00 0.00 0.00 0.01 -0.13 0.14 -0.15 -0.20 0.07 9 6 0.00 0.00 0.00 0.03 0.16 -0.13 0.13 -0.01 -0.04 10 1 0.01 0.01 -0.01 0.04 0.24 -0.05 -0.15 -0.12 0.14 11 1 0.00 0.01 0.00 0.03 0.13 -0.09 0.01 -0.13 -0.43 12 6 0.00 0.00 0.00 0.03 -0.16 -0.13 -0.13 -0.01 0.04 13 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 0.15 -0.12 -0.14 14 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 -0.01 -0.13 0.43 15 6 0.01 0.00 0.00 0.01 0.01 0.03 -0.01 0.01 0.00 16 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 -0.01 -0.02 0.02 17 6 0.01 0.00 0.00 0.01 -0.01 0.03 0.01 0.01 0.00 18 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 0.01 -0.01 -0.02 19 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 20 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 21 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 -0.01 0.00 22 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 -0.01 0.00 23 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7714 1045.1203 1052.9773 Red. masses -- 1.0701 1.8259 2.1231 Frc consts -- 0.6686 1.1750 1.3870 IR Inten -- 0.3732 41.2137 14.0642 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 0.01 -0.01 -0.02 0.00 -0.03 0.08 -0.08 0.11 3 6 0.00 0.01 0.01 -0.02 0.00 -0.03 -0.08 -0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 1 0.00 -0.02 -0.01 -0.02 -0.02 -0.03 -0.08 0.30 0.21 6 1 0.01 0.01 -0.01 0.16 0.03 0.01 -0.23 -0.12 -0.05 7 1 -0.01 0.01 0.01 0.16 -0.03 0.01 0.23 -0.12 0.05 8 1 0.00 -0.02 0.01 -0.02 0.02 -0.03 0.08 0.30 -0.21 9 6 0.00 0.00 -0.01 0.00 -0.02 0.02 0.04 0.01 0.13 10 1 0.01 0.00 -0.02 0.01 -0.14 -0.06 -0.18 0.13 0.32 11 1 0.01 -0.02 0.00 -0.02 0.03 0.03 -0.08 0.26 0.04 12 6 0.00 0.00 0.01 0.00 0.02 0.02 -0.04 0.01 -0.13 13 1 -0.01 0.00 0.02 0.01 0.14 -0.06 0.18 0.13 -0.32 14 1 -0.01 -0.02 0.00 -0.02 -0.03 0.03 0.08 0.26 -0.04 15 6 0.01 0.00 -0.02 0.00 0.03 -0.01 -0.05 0.02 0.01 16 1 0.07 0.06 -0.05 0.41 0.40 -0.22 0.05 -0.01 0.06 17 6 -0.01 0.00 0.02 0.00 -0.03 -0.01 0.05 0.02 -0.01 18 1 -0.07 0.06 0.05 0.41 -0.40 -0.21 -0.05 -0.01 -0.06 19 8 0.02 -0.02 0.02 0.06 0.05 -0.04 -0.02 -0.02 0.02 20 8 -0.02 -0.02 -0.02 0.06 -0.05 -0.04 0.02 -0.02 -0.02 21 6 0.00 0.03 0.00 -0.17 0.00 0.14 0.00 0.04 0.00 22 1 0.00 0.77 0.00 -0.16 0.00 0.11 0.00 0.05 0.00 23 1 0.00 -0.62 0.00 -0.14 0.00 0.13 0.00 -0.09 0.00 31 32 33 A A A Frequencies -- 1068.6766 1086.3443 1108.8292 Red. masses -- 4.2521 3.3629 1.4944 Frc consts -- 2.8612 2.3383 1.0825 IR Inten -- 1.8292 30.9606 2.3807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.06 0.06 -0.04 2 6 -0.02 0.03 -0.02 0.00 0.03 0.03 0.01 0.07 -0.02 3 6 0.02 0.03 0.02 0.00 -0.03 0.03 0.01 -0.07 -0.02 4 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.06 -0.06 -0.04 5 1 0.03 -0.08 -0.03 0.01 0.01 0.00 0.04 0.01 -0.09 6 1 0.04 0.04 0.04 -0.16 0.00 0.02 -0.22 0.05 0.27 7 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 -0.22 -0.05 0.27 8 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 0.04 -0.01 -0.09 9 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 -0.05 0.05 0.04 10 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 0.03 -0.28 -0.19 11 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 -0.07 0.35 0.31 12 6 0.02 0.00 0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.04 13 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 0.03 0.28 -0.19 14 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 -0.07 -0.35 0.31 15 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 0.03 0.00 -0.01 16 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 -0.06 -0.04 -0.01 17 6 0.16 -0.03 -0.21 0.15 0.04 -0.15 0.03 0.00 -0.01 18 1 0.48 0.09 0.10 -0.02 0.38 0.12 -0.06 0.04 -0.01 19 8 -0.14 -0.05 0.12 -0.07 0.17 0.04 -0.02 0.02 0.01 20 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 -0.02 -0.02 0.01 21 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 22 1 0.00 -0.22 0.00 -0.21 0.00 0.10 -0.03 0.00 0.01 23 1 0.00 -0.36 0.00 -0.12 0.00 0.16 -0.01 0.00 0.02 34 35 36 A A A Frequencies -- 1142.5709 1143.5620 1168.6128 Red. masses -- 1.1135 1.4776 2.0577 Frc consts -- 0.8564 1.1385 1.6556 IR Inten -- 1.0342 15.3197 118.6241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 -0.02 -0.02 -0.01 0.01 2 6 0.01 0.00 0.02 -0.05 0.06 -0.06 0.01 -0.01 -0.02 3 6 -0.01 0.00 -0.02 -0.05 -0.06 -0.06 0.01 0.01 -0.02 4 6 0.00 0.00 0.00 0.05 -0.04 -0.02 -0.02 0.01 0.01 5 1 0.01 -0.02 -0.01 0.06 -0.11 -0.12 0.13 -0.30 -0.08 6 1 -0.05 0.00 0.09 -0.13 0.07 0.36 -0.03 -0.02 0.02 7 1 0.05 0.00 -0.09 -0.13 -0.07 0.36 -0.03 0.02 0.02 8 1 -0.01 -0.02 0.01 0.06 0.11 -0.12 0.13 0.30 -0.08 9 6 -0.06 0.00 -0.01 0.01 0.04 0.05 -0.01 0.03 0.01 10 1 -0.01 0.50 0.19 -0.11 0.33 0.29 0.01 -0.04 -0.03 11 1 0.07 -0.41 -0.13 0.05 -0.22 -0.13 0.01 -0.02 -0.02 12 6 0.07 0.00 0.01 0.01 -0.04 0.05 -0.01 -0.03 0.01 13 1 0.01 0.50 -0.19 -0.11 -0.33 0.29 0.01 0.04 -0.03 14 1 -0.07 -0.41 0.13 0.05 0.22 -0.13 0.01 0.02 -0.02 15 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.06 16 1 0.00 -0.02 0.02 0.16 0.06 0.02 -0.44 -0.33 0.20 17 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.05 0.00 0.06 18 1 0.00 -0.02 -0.02 0.16 -0.06 0.02 -0.44 0.33 0.20 19 8 0.00 0.00 0.00 0.02 -0.03 -0.01 0.11 0.04 -0.09 20 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.11 -0.04 -0.09 21 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.11 0.00 0.09 22 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.04 0.00 0.03 23 1 0.00 0.01 0.00 0.01 0.00 -0.03 -0.03 0.00 -0.05 37 38 39 A A A Frequencies -- 1173.5808 1189.6885 1192.1833 Red. masses -- 1.3214 1.0305 1.3216 Frc consts -- 1.0723 0.8593 1.1068 IR Inten -- 54.9876 0.2395 0.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 0.04 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 5 1 -0.25 0.60 0.17 -0.13 0.31 0.11 0.00 0.00 0.00 6 1 0.00 0.04 0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 7 1 0.00 -0.04 0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 8 1 -0.25 -0.60 0.17 0.13 0.31 -0.11 0.00 0.00 0.00 9 6 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.03 0.06 0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 11 1 0.00 0.01 0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 12 6 0.01 0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.06 0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 14 1 0.00 -0.01 0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 15 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 16 1 -0.10 -0.10 0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 18 1 -0.10 0.10 0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 19 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 20 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 21 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.38 0.00 23 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.38 0.00 40 41 42 A A A Frequencies -- 1201.3454 1271.8254 1282.0508 Red. masses -- 1.0819 1.1163 1.4004 Frc consts -- 0.9200 1.0638 1.3561 IR Inten -- 8.0384 15.4840 2.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.02 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.02 4 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 6 1 0.14 0.00 -0.28 -0.02 0.00 0.04 0.08 0.01 -0.20 7 1 0.14 0.00 -0.28 0.02 0.00 -0.04 0.08 -0.01 -0.20 8 1 0.02 0.05 -0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 9 6 0.00 0.04 -0.01 0.02 0.03 -0.06 0.00 0.12 0.01 10 1 -0.11 0.32 0.23 -0.38 -0.18 0.23 -0.23 -0.24 0.07 11 1 -0.04 0.37 0.29 0.24 -0.19 0.41 0.19 -0.29 0.17 12 6 0.00 -0.04 -0.01 -0.02 0.03 0.06 0.00 -0.12 0.01 13 1 -0.11 -0.32 0.23 0.38 -0.18 -0.23 -0.23 0.24 0.07 14 1 -0.04 -0.37 0.29 -0.24 -0.19 -0.41 0.19 0.29 0.17 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 16 1 0.06 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 18 1 0.06 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 22 1 -0.01 0.00 0.00 0.00 0.06 0.00 0.39 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 0.06 0.00 0.10 0.00 -0.38 43 44 45 A A A Frequencies -- 1284.7551 1287.6770 1301.6372 Red. masses -- 1.5339 1.1835 1.5576 Frc consts -- 1.4918 1.1562 1.5549 IR Inten -- 5.1613 36.5191 5.4409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 2 6 0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.02 3 6 0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 -0.01 -0.02 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 5 1 -0.07 0.14 0.05 0.03 -0.06 -0.02 0.06 -0.13 -0.05 6 1 0.11 0.02 -0.23 -0.05 -0.01 0.12 0.05 -0.01 -0.09 7 1 0.11 -0.02 -0.23 -0.05 0.01 0.12 -0.05 -0.01 0.09 8 1 -0.07 -0.14 0.05 0.03 0.06 -0.02 -0.06 -0.13 0.05 9 6 -0.01 0.12 0.06 0.02 -0.04 -0.07 0.00 -0.01 0.00 10 1 0.07 -0.03 -0.08 -0.30 -0.18 0.18 -0.05 0.02 0.05 11 1 -0.01 -0.09 -0.16 0.19 -0.18 0.34 0.02 0.02 0.09 12 6 -0.01 -0.12 0.06 0.02 0.04 -0.07 0.00 -0.01 0.00 13 1 0.07 0.03 -0.08 -0.30 0.18 0.18 0.05 0.02 -0.05 14 1 -0.01 0.09 -0.16 0.19 0.18 0.34 -0.02 0.02 -0.09 15 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.06 0.05 -0.05 16 1 -0.03 -0.01 0.02 -0.02 -0.01 0.01 -0.11 -0.15 0.09 17 6 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.05 0.05 18 1 -0.03 0.01 0.02 -0.02 0.01 0.01 0.11 -0.15 -0.09 19 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.05 -0.04 -0.03 20 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.05 -0.04 0.03 21 6 0.06 0.00 -0.05 0.03 0.00 -0.03 0.00 0.14 0.00 22 1 -0.58 0.00 0.04 -0.36 0.00 0.02 0.00 -0.61 0.00 23 1 -0.15 0.00 0.56 -0.10 0.00 0.35 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1305.0261 1346.7255 1384.7461 Red. masses -- 1.3364 1.8657 4.6621 Frc consts -- 1.3410 1.9936 5.2671 IR Inten -- 0.2866 20.1896 28.2915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.01 0.03 0.00 -0.07 0.16 0.06 2 6 -0.04 -0.02 0.07 -0.03 -0.05 0.07 0.01 -0.08 -0.15 3 6 0.04 -0.02 -0.07 0.03 -0.05 -0.07 0.01 0.08 -0.15 4 6 0.03 0.06 -0.02 0.01 0.03 0.00 -0.07 -0.16 0.06 5 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 0.02 0.06 0.07 6 1 0.21 -0.01 -0.33 0.02 -0.03 0.01 0.19 -0.02 0.08 7 1 -0.21 -0.01 0.33 -0.02 -0.03 -0.01 0.19 0.02 0.08 8 1 -0.20 -0.41 0.15 -0.10 -0.20 0.07 0.02 -0.06 0.07 9 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 0.01 -0.03 0.03 10 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 -0.09 0.22 0.21 11 1 -0.03 0.16 0.13 0.09 -0.42 -0.17 -0.01 0.13 0.12 12 6 0.01 -0.04 0.00 0.04 0.11 -0.13 0.01 0.03 0.03 13 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 -0.09 -0.22 0.21 14 1 0.03 0.16 -0.13 -0.09 -0.42 0.17 -0.01 -0.13 0.12 15 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.10 0.30 0.02 16 1 0.04 0.04 -0.02 0.01 0.00 0.01 -0.38 0.11 0.02 17 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.10 -0.30 0.02 18 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 -0.38 -0.11 0.02 19 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.03 0.01 20 8 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 22 1 0.00 0.15 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 23 1 0.00 0.16 0.00 0.00 0.01 0.00 0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 1443.8259 1549.3564 1598.3117 Red. masses -- 3.5460 8.6813 7.9381 Frc consts -- 4.3553 12.2783 11.9478 IR Inten -- 2.2848 20.7764 6.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 -0.07 0.14 -0.35 -0.11 -0.26 0.19 0.23 2 6 -0.14 0.01 0.18 -0.12 0.13 0.16 0.24 -0.15 -0.28 3 6 -0.14 -0.01 0.18 -0.12 -0.13 0.16 -0.24 -0.15 0.28 4 6 0.07 -0.23 -0.07 0.14 0.35 -0.11 0.26 0.19 -0.23 5 1 0.23 -0.19 -0.20 -0.02 -0.04 -0.06 0.06 -0.32 0.00 6 1 0.27 0.06 -0.35 -0.07 0.09 0.09 -0.03 -0.15 0.10 7 1 0.27 -0.06 -0.35 -0.07 -0.09 0.09 0.03 -0.15 -0.10 8 1 0.23 0.19 -0.20 -0.02 0.04 -0.06 -0.06 -0.32 0.00 9 6 0.02 0.01 -0.04 0.00 0.02 -0.02 0.02 0.01 -0.05 10 1 0.03 -0.08 -0.07 0.04 -0.10 -0.09 0.04 -0.05 -0.05 11 1 0.01 -0.13 -0.15 -0.01 -0.10 -0.11 -0.02 -0.10 -0.16 12 6 0.02 -0.01 -0.04 0.00 -0.02 -0.02 -0.02 0.01 0.05 13 1 0.03 0.08 -0.07 0.04 0.10 -0.09 -0.04 -0.05 0.05 14 1 0.01 0.13 -0.15 -0.01 0.10 -0.11 0.02 -0.10 0.16 15 6 0.00 0.03 0.00 -0.01 0.37 -0.02 -0.01 0.01 -0.01 16 1 -0.04 0.00 0.01 -0.16 0.09 0.22 0.00 -0.01 0.02 17 6 0.00 -0.03 0.00 -0.01 -0.37 -0.02 0.01 0.01 0.01 18 1 -0.04 0.00 0.01 -0.16 -0.09 0.22 0.00 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2651.0615 2657.0416 2673.2224 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1843 25.8977 76.3187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 0.31 -0.17 0.36 0.01 0.00 0.01 0.30 -0.18 0.36 11 1 0.43 0.18 -0.16 0.02 0.01 -0.01 0.43 0.18 -0.16 12 6 0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 -0.02 13 1 -0.31 -0.18 -0.36 0.01 0.00 0.01 0.30 0.18 0.36 14 1 -0.43 0.18 0.16 0.02 -0.01 -0.01 0.43 -0.18 -0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 0.00 -0.74 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.64 0.00 -0.17 0.05 0.00 0.01 55 56 57 A A A Frequencies -- 2697.1493 2732.6521 2733.9118 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3724 9.0339 43.2319 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 0.01 -0.01 0.00 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.02 -0.13 0.01 -0.02 0.12 -0.01 7 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 -0.02 -0.12 -0.01 8 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.03 0.03 -0.01 -0.02 0.03 10 1 0.02 -0.01 0.02 -0.32 0.15 -0.33 -0.32 0.16 -0.33 11 1 0.01 0.00 0.00 0.44 0.17 -0.13 0.45 0.17 -0.13 12 6 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.03 13 1 0.02 0.01 0.02 0.32 0.16 0.33 -0.32 -0.15 -0.33 14 1 0.01 0.00 0.00 -0.45 0.17 0.14 0.44 -0.16 -0.13 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.02 23 1 -0.71 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 2737.3183 2741.4440 2747.5078 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7245 4.7445 4.7794 IR Inten -- 32.1977 38.6831 176.3567 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 0.09 -0.07 -0.06 0.08 -0.04 -0.03 0.04 6 1 -0.10 0.62 -0.05 -0.10 0.64 -0.06 -0.04 0.23 -0.02 7 1 0.10 0.62 0.05 -0.10 -0.65 -0.06 0.04 0.23 0.02 8 1 0.08 -0.07 -0.09 -0.07 0.07 0.08 0.04 -0.03 -0.04 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.06 0.03 -0.06 0.05 -0.02 0.05 -0.01 0.00 -0.01 11 1 0.09 0.03 -0.03 -0.09 -0.03 0.03 0.02 0.01 -0.01 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.06 0.03 0.06 0.05 0.02 0.05 0.01 0.00 0.01 14 1 -0.09 0.03 0.03 -0.09 0.03 0.03 -0.02 0.01 0.01 15 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.03 16 1 0.06 -0.16 -0.17 -0.05 0.12 0.13 -0.17 0.44 0.46 17 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.04 0.03 18 1 -0.06 -0.16 0.17 -0.05 -0.12 0.13 0.17 0.44 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6144 2759.1059 2770.1329 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8238 4.7988 4.8727 IR Inten -- 80.5771 75.1586 144.5011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.03 -0.03 0.03 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 -0.04 5 1 0.10 0.09 -0.12 -0.38 -0.34 0.46 -0.37 -0.34 0.44 6 1 0.02 -0.15 0.01 0.03 -0.15 0.01 0.03 -0.16 0.01 7 1 0.02 0.15 0.01 -0.03 -0.15 -0.01 0.03 0.16 0.01 8 1 0.10 -0.09 -0.12 0.38 -0.34 -0.46 -0.37 0.34 0.44 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 11 1 0.02 0.01 -0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 14 1 0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 15 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 -0.17 0.44 0.47 0.00 -0.01 -0.01 -0.04 0.09 0.10 17 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 -0.17 -0.44 0.47 0.00 -0.01 0.01 -0.04 -0.09 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.852481643.973331763.86509 X 0.99984 0.00000 -0.01798 Y 0.00000 1.00000 -0.00001 Z 0.01798 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04910 Rotational constants (GHZ): 1.90002 1.09779 1.02317 1 imaginary frequencies ignored. Zero-point vibrational energy 469169.4 (Joules/Mol) 112.13417 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.55 160.81 239.57 299.04 308.65 (Kelvin) 326.33 371.85 514.82 651.08 745.08 803.09 822.75 1001.85 1108.61 1110.80 1140.16 1193.39 1235.77 1238.26 1342.83 1360.87 1378.18 1407.42 1419.96 1440.19 1450.65 1481.61 1503.69 1515.00 1537.59 1563.01 1595.36 1643.90 1645.33 1681.37 1688.52 1711.69 1715.28 1728.47 1829.87 1844.58 1848.47 1852.68 1872.76 1877.64 1937.64 1992.34 2077.34 2229.18 2299.61 3814.28 3822.89 3846.17 3880.59 3931.67 3933.48 3938.39 3944.32 3953.05 3960.39 3969.73 3985.60 Zero-point correction= 0.178697 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173264 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.238 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407659D-66 -66.389703 -152.867939 Total V=0 0.638432D+16 15.805115 36.392622 Vib (Bot) 0.930815D-80 -80.031136 -184.278502 Vib (Bot) 1 0.226565D+01 0.355192 0.817860 Vib (Bot) 2 0.183171D+01 0.262857 0.605251 Vib (Bot) 3 0.121166D+01 0.083382 0.191995 Vib (Bot) 4 0.956428D+00 -0.019348 -0.044550 Vib (Bot) 5 0.924151D+00 -0.034257 -0.078880 Vib (Bot) 6 0.869578D+00 -0.060691 -0.139747 Vib (Bot) 7 0.752090D+00 -0.123730 -0.284900 Vib (Bot) 8 0.512983D+00 -0.289897 -0.667512 Vib (Bot) 9 0.378183D+00 -0.422298 -0.972377 Vib (Bot) 10 0.312306D+00 -0.505420 -1.163773 Vib (Bot) 11 0.278940D+00 -0.554489 -1.276759 Vib (Bot) 12 0.268653D+00 -0.570809 -1.314335 Vib (V=0) 0.145774D+03 2.163681 4.982060 Vib (V=0) 1 0.282016D+01 0.450274 1.036795 Vib (V=0) 2 0.239873D+01 0.379981 0.874939 Vib (V=0) 3 0.181078D+01 0.257865 0.593755 Vib (V=0) 4 0.157924D+01 0.198448 0.456942 Vib (V=0) 5 0.155074D+01 0.190539 0.438732 Vib (V=0) 6 0.150308D+01 0.176982 0.407515 Vib (V=0) 7 0.140313D+01 0.147097 0.338703 Vib (V=0) 8 0.121635D+01 0.085057 0.195851 Vib (V=0) 9 0.112692D+01 0.051891 0.119484 Vib (V=0) 10 0.108952D+01 0.037236 0.085738 Vib (V=0) 11 0.107254D+01 0.030415 0.070034 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594093D+06 5.773855 13.294791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004022 0.000000855 -0.000003816 2 6 -0.000010638 0.000006475 0.000003316 3 6 -0.000003805 0.000009918 0.000001778 4 6 0.000001101 0.000000455 -0.000002026 5 1 0.000000736 0.000000316 -0.000000343 6 1 0.000002515 -0.000001344 -0.000000685 7 1 -0.000001830 0.000000676 -0.000000692 8 1 -0.000000434 0.000000151 0.000000161 9 6 -0.000000887 0.000007521 0.000000170 10 1 0.000000876 0.000000011 -0.000000899 11 1 -0.000001571 0.000002614 -0.000000496 12 6 0.000000378 -0.000011091 -0.000002940 13 1 -0.000000689 -0.000001137 0.000000322 14 1 0.000001219 -0.000000176 0.000000122 15 6 -0.000012923 -0.000001684 -0.000011937 16 1 0.000005527 -0.000001146 -0.000006419 17 6 0.000021252 -0.000009497 0.000016006 18 1 -0.000004429 -0.000002461 0.000008168 19 8 0.000014751 0.000003671 -0.000009854 20 8 -0.000005620 0.000003927 0.000010713 21 6 -0.000000806 -0.000012351 0.000000009 22 1 -0.000001581 0.000006712 0.000000045 23 1 0.000000880 -0.000002415 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021252 RMS 0.000006032 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010742 RMS 0.000002739 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09984 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02983 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04551 Eigenvalues --- 0.04590 0.04626 0.04840 0.05330 0.05374 Eigenvalues --- 0.06061 0.06231 0.06421 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12985 0.15254 Eigenvalues --- 0.18454 0.20152 0.22597 0.22809 0.23486 Eigenvalues --- 0.24132 0.24921 0.26027 0.26082 0.26378 Eigenvalues --- 0.26565 0.26634 0.27614 0.28281 0.29313 Eigenvalues --- 0.30180 0.32429 0.32622 0.34100 0.40548 Eigenvalues --- 0.48184 0.48690 0.58001 Eigenvectors required to have negative eigenvalues: R10 R6 R20 R2 R7 1 -0.57755 -0.57741 0.16468 -0.16173 0.14559 R1 D77 D79 D82 D86 1 0.14555 -0.14384 0.14384 0.11831 -0.11828 Angle between quadratic step and forces= 72.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009886 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62796 0.00000 0.00000 0.00001 0.00001 2.62797 R2 2.65756 0.00000 0.00000 0.00001 0.00001 2.65757 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R5 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R6 4.05278 -0.00001 0.00000 -0.00029 -0.00029 4.05249 R7 2.62800 0.00000 0.00000 -0.00002 -0.00002 2.62797 R8 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R9 2.84865 0.00000 0.00000 -0.00002 -0.00002 2.84863 R10 4.05220 -0.00001 0.00000 0.00029 0.00029 4.05249 R11 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R12 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R13 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R14 2.91204 -0.00001 0.00000 -0.00004 -0.00004 2.91200 R15 4.29147 0.00000 0.00000 0.00046 0.00046 4.29193 R16 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R17 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R18 4.29157 0.00000 0.00000 0.00037 0.00037 4.29193 R19 2.02848 0.00001 0.00000 0.00000 0.00000 2.02848 R20 2.64727 0.00000 0.00000 -0.00003 -0.00003 2.64724 R21 2.66901 0.00001 0.00000 0.00000 0.00000 2.66901 R22 2.02849 -0.00001 0.00000 -0.00001 -0.00001 2.02848 R23 2.66902 -0.00001 0.00000 -0.00001 -0.00001 2.66901 R24 2.74456 0.00001 0.00000 0.00002 0.00002 2.74458 R25 2.74460 -0.00001 0.00000 -0.00001 -0.00001 2.74458 R26 2.07411 0.00000 0.00000 -0.00001 -0.00001 2.07410 R27 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A1 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 A2 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A3 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A4 2.10638 0.00000 0.00000 -0.00002 -0.00002 2.10636 A5 2.09767 0.00000 0.00000 -0.00002 -0.00002 2.09765 A6 1.66907 0.00000 0.00000 -0.00005 -0.00005 1.66902 A7 2.00367 0.00000 0.00000 0.00001 0.00001 2.00368 A8 1.71084 0.00000 0.00000 0.00006 0.00006 1.71090 A9 1.69705 0.00000 0.00000 0.00006 0.00006 1.69711 A10 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A11 2.09759 0.00000 0.00000 0.00006 0.00006 2.09765 A12 1.66903 0.00000 0.00000 -0.00002 -0.00002 1.66902 A13 2.00368 0.00000 0.00000 0.00000 0.00000 2.00368 A14 1.71096 0.00000 0.00000 -0.00005 -0.00005 1.71090 A15 1.69718 0.00000 0.00000 -0.00007 -0.00007 1.69711 A16 2.05849 0.00000 0.00000 0.00001 0.00001 2.05849 A17 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A18 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A19 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A20 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A21 1.96886 0.00000 0.00000 0.00000 0.00000 1.96886 A22 1.84593 0.00000 0.00000 0.00002 0.00002 1.84595 A23 1.91227 0.00000 0.00000 0.00001 0.00001 1.91228 A24 1.93018 0.00000 0.00000 -0.00002 -0.00002 1.93016 A25 2.14650 0.00000 0.00000 0.00009 0.00009 2.14660 A26 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A27 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A28 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A29 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A30 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A31 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A32 2.14654 0.00000 0.00000 0.00006 0.00006 2.14660 A33 1.53298 0.00000 0.00000 -0.00009 -0.00009 1.53290 A34 1.88111 -0.00001 0.00000 -0.00022 -0.00022 1.88089 A35 1.79128 0.00000 0.00000 -0.00002 -0.00002 1.79125 A36 2.30110 0.00000 0.00000 0.00007 0.00007 2.30118 A37 1.94085 0.00000 0.00000 0.00011 0.00011 1.94096 A38 1.90597 0.00000 0.00000 0.00002 0.00002 1.90598 A39 1.88067 0.00001 0.00000 0.00022 0.00022 1.88089 A40 1.53285 -0.00001 0.00000 0.00005 0.00005 1.53289 A41 1.79133 0.00000 0.00000 -0.00008 -0.00008 1.79125 A42 2.30122 0.00000 0.00000 -0.00004 -0.00004 2.30118 A43 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A44 1.94104 0.00000 0.00000 -0.00009 -0.00009 1.94096 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A47 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A48 1.89793 0.00000 0.00000 -0.00005 -0.00005 1.89787 A49 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A50 1.89781 0.00001 0.00000 0.00006 0.00006 1.89787 A51 1.88857 0.00000 0.00000 -0.00002 -0.00002 1.88855 A52 2.02284 0.00000 0.00000 -0.00001 -0.00001 2.02283 A53 1.07259 0.00000 0.00000 -0.00014 -0.00014 1.07246 A54 1.81242 0.00000 0.00000 -0.00029 -0.00029 1.81213 A55 1.81217 0.00000 0.00000 -0.00004 -0.00004 1.81213 D1 -2.95422 0.00000 0.00000 -0.00005 -0.00005 -2.95427 D2 0.61601 0.00000 0.00000 0.00001 0.00001 0.61602 D3 -1.15996 0.00000 0.00000 -0.00002 -0.00002 -1.15998 D4 0.01394 0.00000 0.00000 -0.00005 -0.00005 0.01389 D5 -2.69902 0.00000 0.00000 0.00001 0.00001 -2.69900 D6 1.80820 0.00000 0.00000 -0.00001 -0.00001 1.80818 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.96998 0.00000 0.00000 -0.00001 -0.00001 2.96997 D9 -2.96995 0.00000 0.00000 -0.00002 -0.00002 -2.96997 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.58671 0.00000 0.00000 -0.00012 -0.00012 -0.58683 D12 1.52849 0.00000 0.00000 -0.00011 -0.00011 1.52837 D13 -2.74949 0.00000 0.00000 -0.00012 -0.00012 -2.74961 D14 2.95958 0.00000 0.00000 -0.00005 -0.00005 2.95954 D15 -1.20840 0.00000 0.00000 -0.00004 -0.00004 -1.20844 D16 0.79681 0.00000 0.00000 -0.00005 -0.00005 0.79676 D17 1.17347 0.00000 0.00000 -0.00015 -0.00015 1.17332 D18 -2.99451 0.00000 0.00000 -0.00014 -0.00014 -2.99466 D19 -0.98930 0.00000 0.00000 -0.00015 -0.00015 -0.98945 D20 1.01679 0.00000 0.00000 0.00009 0.00009 1.01688 D21 -1.31397 0.00000 0.00000 0.00006 0.00006 -1.31391 D22 3.02738 0.00000 0.00000 0.00014 0.00014 3.02752 D23 -3.13489 0.00000 0.00000 0.00007 0.00007 -3.13482 D24 0.81753 0.00000 0.00000 0.00004 0.00004 0.81757 D25 -1.12430 0.00000 0.00000 0.00012 0.00012 -1.12418 D26 -1.10301 0.00000 0.00000 0.00011 0.00011 -1.10290 D27 2.84941 0.00000 0.00000 0.00008 0.00008 2.84949 D28 0.90758 0.00000 0.00000 0.00016 0.00016 0.90774 D29 2.95433 0.00000 0.00000 -0.00005 -0.00005 2.95427 D30 -0.01383 0.00000 0.00000 -0.00006 -0.00006 -0.01389 D31 -0.61612 0.00000 0.00000 0.00010 0.00010 -0.61602 D32 2.69891 0.00000 0.00000 0.00010 0.00010 2.69900 D33 1.15995 0.00000 0.00000 0.00002 0.00002 1.15998 D34 -1.80820 0.00000 0.00000 0.00002 0.00002 -1.80818 D35 -1.52817 0.00000 0.00000 -0.00021 -0.00021 -1.52837 D36 2.74983 0.00000 0.00000 -0.00022 -0.00022 2.74961 D37 0.58703 0.00000 0.00000 -0.00020 -0.00020 0.58683 D38 1.20851 0.00000 0.00000 -0.00006 -0.00006 1.20844 D39 -0.79668 0.00000 0.00000 -0.00008 -0.00008 -0.79676 D40 -2.95949 0.00000 0.00000 -0.00005 -0.00005 -2.95954 D41 2.99482 0.00000 0.00000 -0.00016 -0.00016 2.99466 D42 0.98963 0.00000 0.00000 -0.00018 -0.00018 0.98945 D43 -1.17318 0.00000 0.00000 -0.00015 -0.00015 -1.17332 D44 1.31386 0.00000 0.00000 0.00005 0.00005 1.31391 D45 -1.01694 0.00000 0.00000 0.00006 0.00006 -1.01688 D46 -3.02766 0.00000 0.00000 0.00014 0.00014 -3.02752 D47 -0.81763 0.00000 0.00000 0.00006 0.00006 -0.81757 D48 3.13475 0.00000 0.00000 0.00007 0.00007 3.13482 D49 1.12403 0.00000 0.00000 0.00015 0.00015 1.12418 D50 -2.84958 0.00000 0.00000 0.00009 0.00009 -2.84949 D51 1.10280 0.00000 0.00000 0.00010 0.00010 1.10290 D52 -0.90792 0.00000 0.00000 0.00018 0.00018 -0.90774 D53 -1.72165 0.00000 0.00000 -0.00013 -0.00013 -1.72178 D54 2.53241 0.00000 0.00000 -0.00013 -0.00013 2.53227 D55 0.46350 0.00000 0.00000 -0.00015 -0.00015 0.46336 D56 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D57 -2.09910 0.00000 0.00000 0.00019 0.00019 -2.09891 D58 2.15597 0.00000 0.00000 0.00020 0.00020 2.15617 D59 2.09871 0.00000 0.00000 0.00020 0.00020 2.09891 D60 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D61 -2.02830 0.00000 0.00000 0.00020 0.00020 -2.02810 D62 -2.15638 0.00000 0.00000 0.00021 0.00021 -2.15617 D63 2.02790 0.00000 0.00000 0.00021 0.00021 2.02810 D64 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D65 -0.50839 0.00000 0.00000 0.00006 0.00006 -0.50833 D66 1.20913 0.00000 0.00000 0.00014 0.00014 1.20927 D67 1.72198 0.00000 0.00000 -0.00019 -0.00019 1.72178 D68 -0.46315 0.00000 0.00000 -0.00020 -0.00020 -0.46336 D69 -2.53208 0.00000 0.00000 -0.00020 -0.00020 -2.53227 D70 0.50824 0.00000 0.00000 0.00009 0.00009 0.50833 D71 -1.20969 0.00000 0.00000 0.00042 0.00042 -1.20927 D72 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D73 1.80636 0.00000 0.00000 0.00018 0.00018 1.80654 D74 -1.93337 0.00000 0.00000 -0.00011 -0.00011 -1.93347 D75 -1.80675 0.00000 0.00000 0.00021 0.00021 -1.80654 D76 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D77 2.54298 0.00000 0.00000 0.00020 0.00020 2.54318 D78 1.93369 0.00000 0.00000 -0.00021 -0.00021 1.93347 D79 -2.54323 0.00000 0.00000 0.00005 0.00005 -2.54318 D80 0.00023 -0.00001 0.00000 -0.00023 -0.00023 0.00000 D81 1.95612 0.00000 0.00000 0.00009 0.00009 1.95621 D82 -2.71086 0.00000 0.00000 0.00001 0.00001 -2.71085 D83 -0.03651 0.00000 0.00000 0.00034 0.00034 -0.03617 D84 -1.95603 -0.00001 0.00000 -0.00018 -0.00018 -1.95621 D85 0.03614 0.00000 0.00000 0.00003 0.00003 0.03617 D86 2.71103 0.00000 0.00000 -0.00018 -0.00018 2.71085 D87 -0.05740 0.00000 0.00000 0.00018 0.00018 -0.05722 D88 1.98658 0.00000 0.00000 0.00022 0.00022 1.98680 D89 -2.08585 0.00000 0.00000 0.00019 0.00019 -2.08566 D90 0.05753 0.00000 0.00000 -0.00031 -0.00031 0.05722 D91 -1.98652 0.00000 0.00000 -0.00028 -0.00028 -1.98680 D92 2.08596 0.00000 0.00000 -0.00030 -0.00030 2.08566 D93 -1.56453 0.00000 0.00000 0.00004 0.00004 -1.56449 D94 -0.45621 0.00000 0.00000 -0.00016 -0.00016 -0.45637 D95 0.45633 0.00000 0.00000 0.00005 0.00005 0.45637 D96 1.56464 0.00000 0.00000 -0.00015 -0.00015 1.56449 D97 2.58747 0.00000 0.00000 0.00006 0.00006 2.58753 D98 -2.58740 0.00000 0.00000 -0.00013 -0.00013 -2.58753 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.018247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5074 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1446 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5074 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1443 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0853 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1101 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1086 -DE/DX = 0.0 ! ! R14 R(9,12) 1.541 -DE/DX = 0.0 ! ! R15 R(11,22) 2.2709 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1101 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1086 -DE/DX = 0.0 ! ! R18 R(14,22) 2.271 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0734 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4009 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4124 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0734 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4124 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0976 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9436 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1538 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1482 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.6867 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1874 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.6307 -DE/DX = 0.0 ! ! A7 A(6,2,12) 114.8019 -DE/DX = 0.0 ! ! A8 A(6,2,17) 98.0238 -DE/DX = 0.0 ! ! A9 A(12,2,17) 97.234 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.6854 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1833 -DE/DX = 0.0 ! ! A12 A(4,3,15) 95.6286 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.8026 -DE/DX = 0.0 ! ! A14 A(7,3,15) 98.0306 -DE/DX = 0.0 ! ! A15 A(9,3,15) 97.2411 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.9426 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1487 -DE/DX = 0.0 ! ! A18 A(3,4,8) 121.1543 -DE/DX = 0.0 ! ! A19 A(3,9,10) 107.9314 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.9047 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8074 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.7641 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.5649 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5911 -DE/DX = 0.0 ! ! A25 A(9,11,22) 122.9856 -DE/DX = 0.0 ! ! A26 A(2,12,9) 112.8068 -DE/DX = 0.0 ! ! A27 A(2,12,13) 107.9311 -DE/DX = 0.0 ! ! A28 A(2,12,14) 109.9049 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.5657 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.5898 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.7653 -DE/DX = 0.0 ! ! A32 A(12,14,22) 122.9877 -DE/DX = 0.0 ! ! A33 A(3,15,16) 87.8333 -DE/DX = 0.0 ! ! A34 A(3,15,17) 107.7796 -DE/DX = 0.0 ! ! A35 A(3,15,20) 102.6326 -DE/DX = 0.0 ! ! A36 A(16,15,17) 131.8436 -DE/DX = 0.0 ! ! A37 A(16,15,20) 111.2025 -DE/DX = 0.0 ! ! A38 A(17,15,20) 109.2039 -DE/DX = 0.0 ! ! A39 A(2,17,15) 107.7544 -DE/DX = 0.0 ! ! A40 A(2,17,18) 87.8258 -DE/DX = 0.0 ! ! A41 A(2,17,19) 102.6359 -DE/DX = 0.0 ! ! A42 A(15,17,18) 131.85 -DE/DX = 0.0 ! ! A43 A(15,17,19) 109.2049 -DE/DX = 0.0 ! ! A44 A(18,17,19) 111.2136 -DE/DX = 0.0 ! ! A45 A(17,19,21) 107.4023 -DE/DX = 0.0 ! ! A46 A(15,20,21) 107.4023 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6725 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.7432 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.205 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.7365 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.2071 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.9001 -DE/DX = 0.0 ! ! A53 A(11,22,14) 61.4551 -DE/DX = 0.0 ! ! A54 A(11,22,21) 103.8439 -DE/DX = 0.0 ! ! A55 A(14,22,21) 103.8297 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -169.2643 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.2947 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -66.4608 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.7986 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -154.6423 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 103.6021 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 170.1676 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.1658 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.6163 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) 87.5757 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) -157.534 -DE/DX = 0.0 ! ! D14 D(6,2,12,9) 169.5717 -DE/DX = 0.0 ! ! D15 D(6,2,12,13) -69.2363 -DE/DX = 0.0 ! ! D16 D(6,2,12,14) 45.654 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 67.235 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -171.573 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -56.6827 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) 58.2577 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) -75.2851 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) 173.456 -DE/DX = 0.0 ! ! D23 D(6,2,17,15) -179.6161 -DE/DX = 0.0 ! ! D24 D(6,2,17,18) 46.8411 -DE/DX = 0.0 ! ! D25 D(6,2,17,19) -64.4179 -DE/DX = 0.0 ! ! D26 D(12,2,17,15) -63.1978 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 163.2594 -DE/DX = 0.0 ! ! D28 D(12,2,17,19) 52.0004 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2704 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.7924 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.3013 -DE/DX = 0.0 ! ! D32 D(9,3,4,8) 154.6359 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 66.4604 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -103.6024 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) -87.5574 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) 157.5537 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.6341 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) 69.2423 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) -45.6465 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.5661 -DE/DX = 0.0 ! ! D41 D(15,3,9,10) 171.5904 -DE/DX = 0.0 ! ! D42 D(15,3,9,11) 56.7016 -DE/DX = 0.0 ! ! D43 D(15,3,9,12) -67.218 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) 75.2788 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) -58.2665 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) -173.4722 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -46.8469 -DE/DX = 0.0 ! ! D48 D(7,3,15,17) 179.6078 -DE/DX = 0.0 ! ! D49 D(7,3,15,20) 64.4021 -DE/DX = 0.0 ! ! D50 D(9,3,15,16) -163.269 -DE/DX = 0.0 ! ! D51 D(9,3,15,17) 63.1857 -DE/DX = 0.0 ! ! D52 D(9,3,15,20) -52.0199 -DE/DX = 0.0 ! ! D53 D(3,9,11,22) -98.6433 -DE/DX = 0.0 ! ! D54 D(10,9,11,22) 145.0964 -DE/DX = 0.0 ! ! D55 D(12,9,11,22) 26.5568 -DE/DX = 0.0 ! ! D56 D(3,9,12,2) -0.0112 -DE/DX = 0.0 ! ! D57 D(3,9,12,13) -120.2697 -DE/DX = 0.0 ! ! D58 D(3,9,12,14) 123.5281 -DE/DX = 0.0 ! ! D59 D(10,9,12,2) 120.2475 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.011 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.2133 -DE/DX = 0.0 ! ! D62 D(11,9,12,2) -123.5516 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.19 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0123 -DE/DX = 0.0 ! ! D65 D(9,11,22,14) -29.1286 -DE/DX = 0.0 ! ! D66 D(9,11,22,21) 69.2782 -DE/DX = 0.0 ! ! D67 D(2,12,14,22) 98.662 -DE/DX = 0.0 ! ! D68 D(9,12,14,22) -26.5366 -DE/DX = 0.0 ! ! D69 D(13,12,14,22) -145.0772 -DE/DX = 0.0 ! ! D70 D(12,14,22,11) 29.1201 -DE/DX = 0.0 ! ! D71 D(12,14,22,21) -69.3104 -DE/DX = 0.0 ! ! D72 D(3,15,17,2) 0.0051 -DE/DX = 0.0 ! ! D73 D(3,15,17,18) 103.4969 -DE/DX = 0.0 ! ! D74 D(3,15,17,19) -110.7737 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -103.5192 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0274 -DE/DX = 0.0 ! ! D77 D(16,15,17,19) 145.702 -DE/DX = 0.0 ! ! D78 D(20,15,17,2) 110.7921 -DE/DX = 0.0 ! ! D79 D(20,15,17,18) -145.7161 -DE/DX = 0.0 ! ! D80 D(20,15,17,19) 0.0132 -DE/DX = 0.0 ! ! D81 D(3,15,20,21) 112.0777 -DE/DX = 0.0 ! ! D82 D(16,15,20,21) -155.3211 -DE/DX = 0.0 ! ! D83 D(17,15,20,21) -2.0917 -DE/DX = 0.0 ! ! D84 D(2,17,19,21) -112.0722 -DE/DX = 0.0 ! ! D85 D(15,17,19,21) 2.0707 -DE/DX = 0.0 ! ! D86 D(18,17,19,21) 155.3308 -DE/DX = 0.0 ! ! D87 D(17,19,21,20) -3.2886 -DE/DX = 0.0 ! ! D88 D(17,19,21,22) 113.8224 -DE/DX = 0.0 ! ! D89 D(17,19,21,23) -119.5104 -DE/DX = 0.0 ! ! D90 D(15,20,21,19) 3.2965 -DE/DX = 0.0 ! ! D91 D(15,20,21,22) -113.8189 -DE/DX = 0.0 ! ! D92 D(15,20,21,23) 119.5169 -DE/DX = 0.0 ! ! D93 D(19,21,22,11) -89.6409 -DE/DX = 0.0 ! ! D94 D(19,21,22,14) -26.1392 -DE/DX = 0.0 ! ! D95 D(20,21,22,11) 26.1455 -DE/DX = 0.0 ! ! D96 D(20,21,22,14) 89.6472 -DE/DX = 0.0 ! ! D97 D(23,21,22,11) 148.251 -DE/DX = 0.0 ! ! 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:27:41 2017.