Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10040. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Pr oduct Minimum PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.1524 0.21921 0. C -1.62617 0.21921 0. C -2.49667 2.62734 0. C -3.67014 1.65145 0.00078 H -3.52569 -0.32749 -0.9032 H -4.30785 1.83367 -0.9015 C -1.12767 0.95111 -1.24306 H -0.00795 0.94414 -1.25645 H -1.47817 0.41166 -2.15965 C -1.64603 2.38312 -1.24345 H -0.79028 3.10524 -1.25811 H -2.26134 2.57245 -2.15972 H -2.87776 3.68159 0.00003 H -1.24509 -0.83504 0. C -1.64474 2.38359 1.24265 H -0.78835 3.10501 1.2555 C -1.12755 0.95115 1.24298 H -0.00784 0.9432 1.25689 O -2.42877 2.62719 2.41349 O -1.57619 0.26306 2.41351 C -3.16845 0.90648 3.01164 H -3.28803 0.83658 4.07263 H -4.00785 0.57697 2.43567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,14) 1.121 estimate D2E/DX2 ! ! R6 R(2,17) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,10) 1.5262 estimate D2E/DX2 ! ! R9 R(3,13) 1.121 estimate D2E/DX2 ! ! R10 R(3,15) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.1198 estimate D2E/DX2 ! ! R14 R(7,10) 1.5229 estimate D2E/DX2 ! ! R15 R(10,11) 1.1198 estimate D2E/DX2 ! ! R16 R(10,12) 1.1198 estimate D2E/DX2 ! ! R17 R(15,16) 1.1198 estimate D2E/DX2 ! ! R18 R(15,17) 1.523 estimate D2E/DX2 ! ! R19 R(15,19) 1.43 estimate D2E/DX2 ! ! R20 R(17,18) 1.1198 estimate D2E/DX2 ! ! R21 R(17,20) 1.43 estimate D2E/DX2 ! ! R22 R(19,21) 1.9662 estimate D2E/DX2 ! ! R23 R(20,21) 1.8185 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,14) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,17) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,14) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,17) 109.0639 estimate D2E/DX2 ! ! A9 A(14,2,17) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,13) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,15) 109.0651 estimate D2E/DX2 ! ! A13 A(10,3,13) 109.8752 estimate D2E/DX2 ! ! A14 A(10,3,15) 109.0672 estimate D2E/DX2 ! ! A15 A(13,3,15) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.4757 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.8738 estimate D2E/DX2 ! ! A22 A(8,7,9) 107.4686 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.2543 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.2569 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,10,11) 109.4759 estimate D2E/DX2 ! ! A27 A(3,10,12) 109.4711 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.2576 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.2551 estimate D2E/DX2 ! ! A30 A(11,10,12) 107.4672 estimate D2E/DX2 ! ! A31 A(3,15,16) 109.4719 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.8738 estimate D2E/DX2 ! ! A33 A(3,15,19) 109.4747 estimate D2E/DX2 ! ! A34 A(16,15,17) 110.2564 estimate D2E/DX2 ! ! A35 A(16,15,19) 107.4666 estimate D2E/DX2 ! ! A36 A(17,15,19) 110.2576 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.8743 estimate D2E/DX2 ! ! A38 A(2,17,18) 109.4741 estimate D2E/DX2 ! ! A39 A(2,17,20) 109.4742 estimate D2E/DX2 ! ! A40 A(15,17,18) 110.2578 estimate D2E/DX2 ! ! A41 A(15,17,20) 110.2562 estimate D2E/DX2 ! ! A42 A(18,17,20) 107.4643 estimate D2E/DX2 ! ! A43 A(15,19,21) 107.8344 estimate D2E/DX2 ! ! A44 A(17,20,21) 111.9426 estimate D2E/DX2 ! ! A45 A(19,21,20) 83.1187 estimate D2E/DX2 ! ! A46 A(19,21,22) 113.6331 estimate D2E/DX2 ! ! A47 A(19,21,23) 113.6331 estimate D2E/DX2 ! ! A48 A(20,21,22) 113.6331 estimate D2E/DX2 ! ! A49 A(20,21,23) 113.6331 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.2118 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -179.3064 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -61.7407 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 59.4798 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -58.817 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 58.7478 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 179.9683 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 61.6732 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 179.2379 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -59.5415 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,17,20) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,17,18) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,17,20) -179.2968 estimate D2E/DX2 ! ! D26 D(14,2,17,15) 179.9743 estimate D2E/DX2 ! ! D27 D(14,2,17,18) 58.7535 estimate D2E/DX2 ! ! D28 D(14,2,17,20) -58.8066 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -61.7392 estimate D2E/DX2 ! ! D31 D(13,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(13,3,4,6) 58.7519 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 179.24 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,10,11) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 61.6739 estimate D2E/DX2 ! ! D38 D(13,3,10,7) 179.9679 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 58.7461 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -58.8166 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 59.4778 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -61.744 estimate D2E/DX2 ! ! D43 D(15,3,10,12) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 59.4837 estimate D2E/DX2 ! ! D46 D(4,3,15,19) -61.737 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 61.6822 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -59.5352 estimate D2E/DX2 ! ! D49 D(10,3,15,19) 179.2441 estimate D2E/DX2 ! ! D50 D(13,3,15,16) -58.8097 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 179.973 estimate D2E/DX2 ! ! D52 D(13,3,15,19) 58.7523 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 120.8031 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -120.692 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -120.6921 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.0593 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 118.5642 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 120.8021 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -118.4465 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0584 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0447 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 120.794 estimate D2E/DX2 ! ! D64 D(3,15,17,20) -120.7038 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -120.7007 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0487 estimate D2E/DX2 ! ! D67 D(16,15,17,20) 118.5509 estimate D2E/DX2 ! ! D68 D(19,15,17,2) 120.7943 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -118.4563 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0458 estimate D2E/DX2 ! ! D71 D(3,15,19,21) 94.8169 estimate D2E/DX2 ! ! D72 D(16,15,19,21) -146.3713 estimate D2E/DX2 ! ! D73 D(17,15,19,21) -26.1714 estimate D2E/DX2 ! ! D74 D(2,17,20,21) -91.764 estimate D2E/DX2 ! ! D75 D(15,17,20,21) 29.2238 estimate D2E/DX2 ! ! D76 D(18,17,20,21) 149.4232 estimate D2E/DX2 ! ! D77 D(15,19,21,20) 35.1311 estimate D2E/DX2 ! ! D78 D(15,19,21,22) 147.9577 estimate D2E/DX2 ! ! D79 D(15,19,21,23) -77.6955 estimate D2E/DX2 ! ! D80 D(17,20,21,19) -36.17 estimate D2E/DX2 ! ! D81 D(17,20,21,22) -148.9967 estimate D2E/DX2 ! ! D82 D(17,20,21,23) 76.6566 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152401 0.219207 0.000000 2 6 0 -1.626168 0.219207 0.000000 3 6 0 -2.496674 2.627338 0.000000 4 6 0 -3.670139 1.651449 0.000781 5 1 0 -3.525693 -0.327490 -0.903203 6 1 0 -4.307846 1.833671 -0.901503 7 6 0 -1.127671 0.951112 -1.243064 8 1 0 -0.007951 0.944142 -1.256450 9 1 0 -1.478168 0.411659 -2.159651 10 6 0 -1.646035 2.383125 -1.243446 11 1 0 -0.790277 3.105238 -1.258114 12 1 0 -2.261339 2.572451 -2.159718 13 1 0 -2.877762 3.681593 0.000032 14 1 0 -1.245092 -0.835044 0.000002 15 6 0 -1.644743 2.383594 1.242648 16 1 0 -0.788350 3.105007 1.255504 17 6 0 -1.127552 0.951152 1.242975 18 1 0 -0.007842 0.943201 1.256890 19 8 0 -2.428769 2.627193 2.413486 20 8 0 -1.576188 0.263061 2.413512 21 6 0 -3.168447 0.906478 3.011637 22 1 0 -3.288025 0.836580 4.072634 23 1 0 -4.007847 0.576971 2.435675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 C 2.486046 1.526235 2.495819 2.915779 2.738766 8 H 3.462913 2.173206 3.256618 3.936056 3.757172 9 H 2.739377 2.173254 3.257404 3.318024 2.513436 10 C 2.915105 2.495815 1.526232 2.486051 3.316069 11 H 3.935944 3.257413 2.173253 3.462936 4.403644 12 H 3.316041 3.256621 2.173195 2.738744 3.403980 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 C 2.915781 2.495815 1.526228 2.486061 3.936067 16 H 3.936098 3.256696 2.173207 3.462928 4.892351 17 C 2.486110 1.526220 2.495813 2.915169 3.462959 18 H 3.462974 2.173228 3.257357 3.935968 4.319251 19 O 3.485249 3.502497 2.414441 2.883439 4.575350 20 O 2.882951 2.414428 3.501734 3.483320 3.892289 21 C 3.089103 3.452669 3.533071 3.141963 4.120227 22 H 4.121394 4.441764 4.518783 4.170133 5.115711 23 H 2.606204 3.425333 3.524225 2.682770 3.492654 6 7 8 9 10 6 H 0.000000 7 C 3.317994 0.000000 8 H 4.405263 1.119822 0.000000 9 H 3.407658 1.119817 1.805782 0.000000 10 C 2.739354 1.522945 2.180404 2.180433 0.000000 11 H 3.757306 2.180440 2.298341 2.922556 1.119814 12 H 2.513383 2.180412 2.923190 2.298343 1.119820 13 H 2.504540 3.473274 4.160313 4.161197 2.179314 14 H 4.161155 2.179301 2.504934 2.504535 3.473259 15 C 3.462935 2.915156 3.316112 3.935977 2.486094 16 H 4.319239 3.316209 3.404155 4.403777 2.738884 17 C 3.935975 2.486039 2.738737 3.462925 2.915761 18 H 4.893019 2.739316 2.513340 3.757279 3.317942 19 O 3.892269 4.227584 4.707595 5.169702 3.747719 20 O 4.573630 3.747683 4.048686 4.576626 4.227634 21 C 4.179782 4.719029 5.311000 5.462976 4.754362 22 H 5.174579 5.739068 6.258562 6.503654 5.774828 23 H 3.578554 4.687059 5.455802 5.248202 4.730357 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 2.504538 2.504934 0.000000 14 H 4.161194 4.160309 4.802668 0.000000 15 C 2.739469 3.462940 2.179273 3.473258 0.000000 16 H 2.513619 3.757267 2.504856 4.160397 1.119826 17 C 3.318025 3.936039 3.473248 2.179287 1.522950 18 H 3.407617 4.405214 4.161120 2.504538 2.180454 19 O 4.048930 4.576595 2.671725 4.383273 1.430000 20 O 4.709189 5.168863 4.382390 2.672169 2.423279 21 C 5.359199 5.508287 4.105548 3.975190 2.762764 22 H 6.308917 6.550538 4.984827 4.853271 3.619731 23 H 5.512619 5.305645 4.104647 3.944504 3.204912 16 17 18 19 20 16 H 0.000000 17 C 2.180437 0.000000 18 H 2.298391 1.119825 0.000000 19 O 2.064026 2.423299 3.167718 0.000000 20 O 3.168332 1.430000 2.063995 2.513169 0.000000 21 C 3.685430 2.701002 3.615233 1.966156 1.818523 22 H 4.396631 3.561986 4.324279 2.587932 2.451938 23 H 4.260156 3.139848 4.186132 2.587932 2.451938 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400385 -0.814281 1.439328 2 6 0 -0.667285 -1.286600 0.012770 3 6 0 -0.727717 1.271539 0.108432 4 6 0 -0.435561 0.707203 1.496074 5 1 0 -1.172528 -1.245813 2.126041 6 1 0 -1.224934 1.050308 2.212426 7 6 0 -2.038070 -0.783041 -0.430816 8 1 0 -2.246392 -1.136588 -1.472740 9 1 0 -2.827964 -1.215149 0.235022 10 6 0 -2.074257 0.738384 -0.373191 11 1 0 -2.302060 1.159423 -1.385523 12 1 0 -2.881891 1.080883 0.322811 13 1 0 -0.754143 2.391463 0.150296 14 1 0 -0.640823 -2.406516 -0.029090 15 6 0 0.363395 0.814014 -0.855682 16 1 0 0.162533 1.235027 -1.873726 17 6 0 0.399771 -0.707457 -0.912072 18 1 0 0.218309 -1.061104 -1.958978 19 8 0 1.627140 1.323763 -0.422087 20 8 0 1.686846 -1.187010 -0.514118 21 6 0 2.495006 -0.064555 0.666559 22 1 0 3.562528 -0.061725 0.593829 23 1 0 2.106094 -0.135469 1.660852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9058615 1.1424288 1.0416272 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.756618671237 -1.538768256090 2.719935621988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.260986163353 -2.431321411810 0.024132409586 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.375184935811 2.402859714352 0.204907246319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.823090624211 1.336419437785 2.827170441868 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.215757651983 -2.354245888314 4.017635765513 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.314789193532 1.984795095367 4.180879913149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.851394689771 -1.479732316970 -0.814123415592 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.245066162355 -2.147840916742 -2.783075243971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -5.344077512229 -2.296299070954 0.444127059636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.919776719806 1.395343355751 -0.705228519409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -4.350263540373 2.190991225136 -2.618258597350 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -5.445985502047 2.042572989088 0.610023456631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -1.425124181279 4.519210175194 0.284018222050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.210980614159 -4.547655717400 -0.054972058823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 0.686717965212 1.538262954007 -1.617005483240 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.307143051725 2.333863569838 -3.540829027249 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 0.755457302367 -1.336900400560 -1.723566669922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.412544537687 -2.005196552282 -3.701932812831 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.074848839375 2.501550310240 -0.797628308042 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.187676069757 -2.243123708613 -0.971541563856 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.714878897202 -0.121990509033 1.259613784331 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.732202403601 -0.116642883138 1.122174902876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 3.979940928328 -0.256000243403 3.138554899983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 382.8448583379 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) = 0.145734578876 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.13533 -1.03467 -1.00259 -0.94024 -0.92029 Alpha occ. eigenvalues -- -0.91161 -0.87576 -0.76113 -0.75531 -0.73685 Alpha occ. eigenvalues -- -0.64781 -0.60714 -0.59742 -0.59444 -0.55782 Alpha occ. eigenvalues -- -0.55046 -0.51558 -0.50675 -0.49491 -0.49091 Alpha occ. eigenvalues -- -0.47790 -0.46718 -0.44649 -0.44099 -0.42337 Alpha occ. eigenvalues -- -0.40931 -0.39831 -0.35973 -0.34836 -0.32617 Alpha virt. eigenvalues -- -0.02033 -0.01087 0.00435 0.11599 0.13353 Alpha virt. eigenvalues -- 0.13602 0.14540 0.14703 0.15099 0.15504 Alpha virt. eigenvalues -- 0.16273 0.16480 0.16785 0.17301 0.18051 Alpha virt. eigenvalues -- 0.18675 0.19413 0.19834 0.20987 0.21072 Alpha virt. eigenvalues -- 0.21371 0.21637 0.22007 0.22092 0.22167 Alpha virt. eigenvalues -- 0.22557 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13533 -1.03467 -1.00259 -0.94024 -0.92029 1 1 C 1S 0.21728 -0.07974 -0.10064 -0.11915 0.45503 2 1PX -0.03588 0.05074 0.01733 0.02732 -0.04922 3 1PY 0.04422 -0.02191 0.04848 0.09351 0.10556 4 1PZ -0.10272 0.00378 0.05566 0.07864 -0.00911 5 2 C 1S 0.35182 -0.05734 -0.26346 -0.36898 0.10855 6 1PX -0.00357 0.13183 -0.01496 0.04124 0.04938 7 1PY 0.10485 -0.02039 0.01589 0.02690 0.01347 8 1PZ -0.02226 -0.03815 0.02188 0.02121 0.19508 9 3 C 1S 0.34561 -0.11890 0.24577 0.36103 0.05790 10 1PX -0.00072 0.11165 0.07084 -0.08727 0.06376 11 1PY -0.10338 0.02430 0.02292 0.02392 -0.02917 12 1PZ -0.02851 -0.02701 -0.03995 0.02116 0.18975 13 4 C 1S 0.21640 -0.10013 0.07053 0.17509 0.43374 14 1PX -0.03433 0.05009 0.00042 -0.04842 -0.03916 15 1PY -0.03895 0.01085 0.05765 0.08232 -0.12021 16 1PZ -0.10443 0.01874 -0.05312 -0.06386 -0.00722 17 5 H 1S 0.07722 -0.04880 -0.04588 -0.05881 0.20324 18 6 H 1S 0.07702 -0.05644 0.02519 0.09154 0.19227 19 7 C 1S 0.30550 -0.24242 -0.15275 -0.19447 -0.22624 20 1PX 0.09106 -0.00292 -0.04403 -0.08429 0.05229 21 1PY 0.05324 -0.05192 0.05052 0.14367 -0.07045 22 1PZ 0.02747 -0.02312 -0.01253 -0.01404 0.08441 23 8 H 1S 0.11321 -0.08827 -0.06769 -0.09584 -0.13800 24 9 H 1S 0.10848 -0.10506 -0.06735 -0.08906 -0.07719 25 10 C 1S 0.30366 -0.26126 0.04807 0.27069 -0.26177 26 1PX 0.09249 -0.01544 0.04658 0.05812 0.03999 27 1PY -0.05189 0.04130 0.07198 0.12708 0.04550 28 1PZ 0.02344 -0.02131 0.00768 0.03875 0.08420 29 11 H 1S 0.11222 -0.09752 0.02887 0.12094 -0.15426 30 12 H 1S 0.10785 -0.11276 0.01889 0.13258 -0.09472 31 13 H 1S 0.10790 -0.04152 0.11942 0.17173 0.01403 32 14 H 1S 0.11085 -0.01186 -0.12551 -0.17498 0.03833 33 15 C 1S 0.32632 0.22071 0.33099 -0.01753 -0.13627 34 1PX -0.05482 0.16311 0.10118 -0.15438 0.02912 35 1PY -0.06194 -0.04643 0.14985 0.03182 0.02829 36 1PZ 0.06075 0.00995 0.07187 0.02691 0.09432 37 16 H 1S 0.11650 0.07086 0.13290 0.00243 -0.10309 38 17 C 1S 0.33573 0.30854 -0.19093 -0.11025 -0.14411 39 1PX -0.05428 0.20427 -0.04961 0.17322 0.00309 40 1PY 0.04965 -0.00032 0.17185 0.01071 -0.02943 41 1PZ 0.06747 0.03539 -0.05522 -0.00318 0.09632 42 18 H 1S 0.11991 0.10449 -0.08165 -0.06430 -0.10645 43 19 O 1S 0.10606 0.34387 0.54102 -0.33910 0.05242 44 1PX -0.08706 -0.10503 -0.18347 0.03939 0.03384 45 1PY -0.04879 -0.09364 -0.06235 0.03273 -0.01313 46 1PZ -0.01261 -0.03276 -0.04619 0.02870 0.05303 47 20 O 1S 0.12540 0.56185 -0.40164 0.40661 -0.00388 48 1PX -0.09457 -0.16074 0.12158 0.00859 0.05277 49 1PY 0.04892 0.11493 -0.02066 0.03610 0.00979 50 1PZ -0.00793 -0.02743 0.01882 0.00965 0.07197 51 21 C 1S 0.03073 0.10687 0.00149 0.06909 0.24507 52 1PX -0.02788 -0.05176 -0.00124 -0.00133 0.00685 53 1PY -0.00130 -0.01500 0.04267 -0.04958 -0.00500 54 1PZ -0.00846 -0.04751 0.00195 -0.00844 0.04051 55 22 H 1S 0.00487 0.03345 0.00048 0.03332 0.12099 56 23 H 1S 0.02321 0.04434 0.00058 0.03145 0.14847 6 7 8 9 10 O O O O O Eigenvalues -- -0.91161 -0.87576 -0.76113 -0.75531 -0.73685 1 1 C 1S -0.02931 -0.14213 0.01925 -0.18577 0.36320 2 1PX -0.02243 0.05561 0.03546 0.03928 -0.05922 3 1PY -0.02502 -0.02919 0.03917 -0.17033 -0.18945 4 1PZ 0.02313 -0.02301 0.00858 -0.18348 -0.03027 5 2 C 1S -0.03825 0.01216 -0.01099 0.34681 0.08854 6 1PX -0.14737 0.04318 0.22662 0.05675 0.07262 7 1PY -0.02774 0.02155 0.02779 -0.14205 -0.01656 8 1PZ 0.03390 -0.08917 -0.06485 -0.04017 0.27580 9 3 C 1S -0.13228 0.00961 -0.11504 0.31597 -0.11870 10 1PX -0.11241 0.04480 -0.23152 -0.04175 -0.07034 11 1PY 0.01227 -0.01244 -0.03181 0.14078 -0.01867 12 1PZ 0.02423 -0.09525 0.08362 -0.02558 -0.27464 13 4 C 1S -0.07529 -0.14908 0.05524 -0.21001 -0.34462 14 1PX -0.00984 0.05331 -0.04562 0.02113 0.06656 15 1PY -0.00526 0.02970 -0.02519 0.17022 -0.20672 16 1PZ 0.04174 -0.02009 0.05704 -0.15800 0.02915 17 5 H 1S 0.01046 -0.08782 -0.01222 -0.13385 0.22540 18 6 H 1S -0.01485 -0.09127 0.06432 -0.13829 -0.21446 19 7 C 1S 0.32895 -0.04642 -0.26494 -0.15235 -0.22117 20 1PX -0.08438 0.03502 0.01733 0.16919 0.02901 21 1PY 0.04750 -0.00650 0.18180 -0.09199 0.12467 22 1PZ 0.00733 -0.03894 -0.01669 0.03143 0.08324 23 8 H 1S 0.14245 -0.00288 -0.14184 -0.08919 -0.17391 24 9 H 1S 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1.00976 22 1PZ 1.13411 23 8 H 1S 0.85925 24 9 H 1S 0.86244 25 10 C 1S 1.09329 26 1PX 1.04711 27 1PY 1.00682 28 1PZ 1.13302 29 11 H 1S 0.85863 30 12 H 1S 0.86305 31 13 H 1S 0.85672 32 14 H 1S 0.85873 33 15 C 1S 1.10170 34 1PX 0.82736 35 1PY 0.95381 36 1PZ 1.01106 37 16 H 1S 0.86950 38 17 C 1S 1.10609 39 1PX 0.80808 40 1PY 0.96283 41 1PZ 1.01808 42 18 H 1S 0.86621 43 19 O 1S 1.92553 44 1PX 1.39030 45 1PY 1.46846 46 1PZ 1.73876 47 20 O 1S 1.91549 48 1PX 1.39101 49 1PY 1.51553 50 1PZ 1.66745 51 21 C 1S 1.22864 52 1PX 0.97484 53 1PY 0.55392 54 1PZ 0.90258 55 22 H 1S 0.87394 56 23 H 1S 0.86535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.186788 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141699 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147841 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151340 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856855 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859066 7 C 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0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856718 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.893939 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869499 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.895078 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866210 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 6.523039 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.489470 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.659964 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873942 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865355 Mulliken charges: 1 1 C -0.186788 2 C -0.141699 3 C -0.147841 4 C -0.151340 5 H 0.143145 6 H 0.140934 7 C -0.280866 8 H 0.140751 9 H 0.137561 10 C -0.280235 11 H 0.141370 12 H 0.136950 13 H 0.143282 14 H 0.141272 15 C 0.106061 16 H 0.130501 17 C 0.104922 18 H 0.133790 19 O -0.523039 20 O -0.489470 21 C 0.340036 22 H 0.126058 23 H 0.134645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043643 2 C -0.000426 3 C -0.004558 4 C -0.010406 7 C -0.002555 10 C -0.001916 15 C 0.236561 17 C 0.238712 19 O -0.523039 20 O -0.489470 21 C 0.600739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2198 Y= -0.5731 Z= 1.5952 Tot= 2.7930 N-N= 3.828448583379D+02 E-N=-6.909378053119D+02 KE=-3.699072143089D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.135334 -1.166008 2 O -1.034674 -0.948594 3 O -1.002591 -0.922959 4 O -0.940236 -0.920594 5 O -0.920288 -0.959425 6 O -0.911614 -0.890214 7 O -0.875763 -0.853615 8 O -0.761130 -0.762122 9 O -0.755313 -0.780031 10 O -0.736849 -0.776700 11 O -0.647811 -0.659518 12 O -0.607143 -0.574206 13 O -0.597419 -0.611910 14 O -0.594442 -0.593739 15 O -0.557821 -0.534318 16 O -0.550459 -0.546209 17 O -0.515582 -0.491842 18 O -0.506753 -0.482154 19 O -0.494905 -0.503300 20 O -0.490912 -0.505836 21 O -0.477902 -0.472838 22 O -0.467182 -0.493229 23 O -0.446493 -0.445405 24 O -0.440990 -0.456175 25 O -0.423370 -0.384248 26 O -0.409305 -0.400396 27 O -0.398313 -0.396144 28 O -0.359731 -0.290189 29 O -0.348359 -0.284344 30 O -0.326174 -0.389095 31 V -0.020331 -0.267045 32 V -0.010869 -0.343714 33 V 0.004348 -0.241055 34 V 0.115986 -0.168674 35 V 0.133532 -0.231891 36 V 0.136023 -0.204986 37 V 0.145404 -0.214064 38 V 0.147033 -0.195691 39 V 0.150990 -0.193843 40 V 0.155040 -0.220962 41 V 0.162733 -0.242809 42 V 0.164799 -0.201352 43 V 0.167851 -0.255780 44 V 0.173010 -0.193703 45 V 0.180505 -0.241445 46 V 0.186748 -0.272677 47 V 0.194135 -0.240115 48 V 0.198338 -0.280242 49 V 0.209872 -0.246680 50 V 0.210716 -0.262310 51 V 0.213715 -0.259265 52 V 0.216370 -0.272905 53 V 0.220074 -0.271317 54 V 0.220924 -0.268108 55 V 0.221671 -0.274794 56 V 0.225575 -0.257659 Total kinetic energy from orbitals=-3.699072143089D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017616754 0.130801716 -0.062006645 2 6 -0.020290985 -0.033142067 0.021489256 3 6 -0.036714073 0.012777432 0.021698159 4 6 0.071450320 -0.112042068 -0.063511768 5 1 -0.012138904 -0.011469512 0.034746184 6 1 -0.017183369 0.001212574 0.034857553 7 6 0.008448954 -0.004442527 -0.016667707 8 1 -0.006673644 -0.001789841 -0.001789789 9 1 0.004914722 0.002843733 0.004493619 10 6 0.003222205 0.008556146 -0.016921439 11 1 -0.006328451 -0.002863894 -0.001674169 12 1 0.005661707 0.000968819 0.004421276 13 1 0.000600268 -0.002290710 0.001677375 14 1 -0.001055773 0.002118706 0.001499091 15 6 -0.013581830 0.020125793 0.031472379 16 1 -0.004324337 0.000934480 0.007844702 17 6 0.000200120 -0.017737987 0.022932864 18 1 -0.003090900 -0.004653179 0.009296242 19 8 -0.030821316 -0.086546072 0.020136815 20 8 -0.086012019 0.034336159 0.035446570 21 6 0.128730033 0.044947410 -0.071872606 22 1 0.021179643 0.009529236 -0.002160630 23 1 0.011424383 0.007825653 -0.015407335 ------------------------------------------------------------------- Cartesian Forces: Max 0.130801716 RMS 0.037474563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116996546 RMS 0.017908149 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00498 0.00765 0.00870 0.01105 0.02062 Eigenvalues --- 0.02214 0.02966 0.03015 0.03384 0.03851 Eigenvalues --- 0.04452 0.04579 0.04687 0.04962 0.04968 Eigenvalues --- 0.05096 0.05286 0.05565 0.06421 0.06999 Eigenvalues --- 0.07442 0.07809 0.07833 0.07900 0.07900 Eigenvalues --- 0.07919 0.08257 0.08517 0.09022 0.09237 Eigenvalues --- 0.09816 0.10348 0.10569 0.11157 0.11362 Eigenvalues --- 0.12648 0.13558 0.17107 0.18738 0.20703 Eigenvalues --- 0.25392 0.26058 0.26315 0.27470 0.28022 Eigenvalues --- 0.29424 0.29774 0.29835 0.29933 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.37230 Eigenvalues --- 0.37230 0.37821 0.40468 RFO step: Lambda=-1.61478275D-01 EMin= 4.98117560D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03153466 RMS(Int)= 0.00055177 Iteration 2 RMS(Cart)= 0.00062025 RMS(Int)= 0.00031027 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00031027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00441 0.00000 -0.00730 -0.00731 2.87685 R2 2.87795 -0.09977 0.00000 -0.10464 -0.10464 2.77331 R3 2.11616 -0.01838 0.00000 -0.01708 -0.01708 2.09907 R4 2.88417 0.01564 0.00000 0.01717 0.01718 2.90135 R5 2.11840 -0.00235 0.00000 -0.00219 -0.00219 2.11621 R6 2.88414 0.01933 0.00000 0.01962 0.01960 2.90374 R7 2.88416 -0.00454 0.00000 -0.00744 -0.00743 2.87673 R8 2.88416 0.01544 0.00000 0.01701 0.01702 2.90118 R9 2.11842 -0.00236 0.00000 -0.00220 -0.00220 2.11622 R10 2.88415 0.01922 0.00000 0.01956 0.01955 2.90371 R11 2.11615 -0.01810 0.00000 -0.01683 -0.01683 2.09932 R12 2.11616 -0.00664 0.00000 -0.00617 -0.00617 2.10998 R13 2.11615 -0.00659 0.00000 -0.00612 -0.00612 2.11002 R14 2.87795 0.01064 0.00000 0.01629 0.01632 2.89427 R15 2.11614 -0.00666 0.00000 -0.00619 -0.00619 2.10995 R16 2.11615 -0.00656 0.00000 -0.00610 -0.00610 2.11005 R17 2.11617 -0.00261 0.00000 -0.00243 -0.00243 2.11373 R18 2.87796 0.01147 0.00000 0.00897 0.00795 2.88591 R19 2.70231 -0.03059 0.00000 -0.02472 -0.02503 2.67728 R20 2.11616 -0.00294 0.00000 -0.00273 -0.00273 2.11343 R21 2.70231 -0.02175 0.00000 -0.01864 -0.01899 2.68332 R22 3.71550 -0.10923 0.00000 -0.18160 -0.18090 3.53460 R23 3.43651 -0.11700 0.00000 -0.17228 -0.17163 3.26488 R24 2.02201 -0.00513 0.00000 -0.00427 -0.00427 2.01774 R25 2.02201 -0.00308 0.00000 -0.00256 -0.00256 2.01945 A1 1.91767 0.01601 0.00000 0.01869 0.01864 1.93631 A2 1.91065 0.01485 0.00000 0.03328 0.03261 1.94326 A3 1.92433 -0.00080 0.00000 0.00863 0.00758 1.93191 A4 1.90352 -0.01440 0.00000 -0.01804 -0.01797 1.88555 A5 1.91765 0.00892 0.00000 0.00836 0.00828 1.92593 A6 1.90361 0.00181 0.00000 0.00696 0.00705 1.91066 A7 1.91767 0.00148 0.00000 0.00762 0.00772 1.92540 A8 1.90352 0.00997 0.00000 0.00350 0.00337 1.90690 A9 1.91767 -0.00782 0.00000 -0.00852 -0.00851 1.90916 A10 1.90353 -0.01463 0.00000 -0.01845 -0.01837 1.88516 A11 1.91767 0.00901 0.00000 0.00851 0.00844 1.92610 A12 1.90355 0.00180 0.00000 0.00692 0.00701 1.91056 A13 1.91768 0.00159 0.00000 0.00783 0.00793 1.92561 A14 1.90358 0.01008 0.00000 0.00372 0.00359 1.90717 A15 1.91763 -0.00790 0.00000 -0.00864 -0.00865 1.90899 A16 1.91766 0.01665 0.00000 0.01949 0.01944 1.93709 A17 1.92433 -0.00068 0.00000 0.00900 0.00791 1.93224 A18 1.91069 0.01481 0.00000 0.03350 0.03279 1.94348 A19 1.91064 0.00160 0.00000 0.00189 0.00194 1.91258 A20 1.91071 0.00275 0.00000 0.00257 0.00260 1.91331 A21 1.91766 -0.00646 0.00000 -0.00619 -0.00632 1.91134 A22 1.87568 -0.00257 0.00000 -0.00361 -0.00363 1.87205 A23 1.92430 0.00635 0.00000 0.00659 0.00666 1.93096 A24 1.92435 -0.00152 0.00000 -0.00112 -0.00111 1.92324 A25 1.91767 -0.00661 0.00000 -0.00635 -0.00647 1.91120 A26 1.91071 0.00150 0.00000 0.00173 0.00178 1.91249 A27 1.91063 0.00291 0.00000 0.00276 0.00279 1.91342 A28 1.92436 0.00646 0.00000 0.00669 0.00676 1.93112 A29 1.92431 -0.00152 0.00000 -0.00109 -0.00108 1.92323 A30 1.87566 -0.00259 0.00000 -0.00362 -0.00364 1.87201 A31 1.91065 0.00217 0.00000 0.00400 0.00381 1.91446 A32 1.91766 -0.00715 0.00000 -0.00524 -0.00518 1.91248 A33 1.91069 0.00728 0.00000 0.01066 0.01104 1.92173 A34 1.92434 0.01060 0.00000 0.01300 0.01323 1.93757 A35 1.87565 -0.00566 0.00000 -0.00755 -0.00733 1.86831 A36 1.92436 -0.00707 0.00000 -0.01471 -0.01543 1.90893 A37 1.91767 -0.00716 0.00000 -0.00523 -0.00516 1.91251 A38 1.91068 0.00252 0.00000 0.00437 0.00418 1.91486 A39 1.91069 0.00716 0.00000 0.01152 0.01191 1.92260 A40 1.92436 0.01048 0.00000 0.01359 0.01380 1.93816 A41 1.92433 -0.00586 0.00000 -0.01373 -0.01446 1.90988 A42 1.87561 -0.00700 0.00000 -0.01042 -0.01018 1.86543 A43 1.88206 -0.01271 0.00000 -0.01231 -0.01234 1.86972 A44 1.95377 -0.01557 0.00000 -0.01902 -0.01911 1.93465 A45 1.45070 0.04130 0.00000 0.05871 0.06044 1.51114 A46 1.98327 -0.01879 0.00000 -0.02728 -0.02760 1.95567 A47 1.98327 -0.01455 0.00000 -0.02053 -0.02063 1.96264 A48 1.98327 -0.01878 0.00000 -0.02593 -0.02617 1.95710 A49 1.98327 -0.00989 0.00000 -0.01324 -0.01314 1.97013 A50 2.01082 0.02173 0.00000 0.03004 0.02984 2.04066 D1 -1.03920 -0.00687 0.00000 -0.00700 -0.00735 -1.04656 D2 3.14105 -0.00519 0.00000 -0.01025 -0.01063 3.13041 D3 1.03806 -0.00220 0.00000 -0.00926 -0.00973 1.02833 D4 1.07643 0.01173 0.00000 0.03669 0.03699 1.11342 D5 -1.02650 0.01341 0.00000 0.03344 0.03371 -0.99279 D6 -3.12949 0.01640 0.00000 0.03443 0.03461 -3.09488 D7 0.00091 -0.00016 0.00000 -0.00042 -0.00043 0.00049 D8 2.10837 0.02855 0.00000 0.05956 0.05966 2.16804 D9 -2.10650 -0.02844 0.00000 -0.05936 -0.05947 -2.16597 D10 0.00096 0.00027 0.00000 0.00061 0.00062 0.00158 D11 -3.12947 -0.00219 0.00000 -0.00278 -0.00275 -3.13222 D12 -1.07758 -0.00276 0.00000 -0.00455 -0.00450 -1.08208 D13 1.03812 -0.00698 0.00000 -0.00822 -0.00821 1.02991 D14 -1.02655 0.00070 0.00000 0.00093 0.00088 -1.02567 D15 1.02534 0.00013 0.00000 -0.00085 -0.00087 1.02447 D16 3.14104 -0.00409 0.00000 -0.00452 -0.00458 3.13646 D17 1.07640 -0.00178 0.00000 -0.00267 -0.00271 1.07369 D18 3.12829 -0.00235 0.00000 -0.00444 -0.00446 3.12383 D19 -1.03920 -0.00657 0.00000 -0.00811 -0.00817 -1.04737 D20 -1.03907 0.01654 0.00000 0.02438 0.02452 -1.01455 D21 3.12841 0.00649 0.00000 0.00809 0.00802 3.13644 D22 1.07660 0.00932 0.00000 0.01142 0.01090 1.08751 D23 1.03819 0.00603 0.00000 0.00870 0.00888 1.04708 D24 -1.07751 -0.00402 0.00000 -0.00759 -0.00762 -1.08513 D25 -3.12932 -0.00119 0.00000 -0.00426 -0.00473 -3.13405 D26 3.14114 0.00926 0.00000 0.01501 0.01521 -3.12683 D27 1.02544 -0.00079 0.00000 -0.00128 -0.00128 1.02416 D28 -1.02637 0.00204 0.00000 0.00206 0.00160 -1.02477 D29 1.03811 0.00721 0.00000 0.00769 0.00806 1.04617 D30 -1.07755 -0.01192 0.00000 -0.03712 -0.03742 -1.11497 D31 3.14108 0.00558 0.00000 0.01104 0.01143 -3.13068 D32 1.02541 -0.01354 0.00000 -0.03377 -0.03405 0.99136 D33 -1.03919 0.00254 0.00000 0.00996 0.01043 -1.02876 D34 3.12833 -0.01659 0.00000 -0.03485 -0.03505 3.09328 D35 -1.03920 0.00701 0.00000 0.00822 0.00821 -1.03099 D36 3.12827 0.00224 0.00000 0.00286 0.00282 3.13109 D37 1.07641 0.00281 0.00000 0.00462 0.00457 1.08098 D38 3.14103 0.00408 0.00000 0.00446 0.00452 -3.13763 D39 1.02531 -0.00069 0.00000 -0.00091 -0.00086 1.02445 D40 -1.02654 -0.00012 0.00000 0.00086 0.00088 -1.02567 D41 1.03808 0.00652 0.00000 0.00795 0.00802 1.04610 D42 -1.07764 0.00175 0.00000 0.00258 0.00263 -1.07501 D43 -3.12949 0.00232 0.00000 0.00434 0.00437 -3.12512 D44 -3.12936 -0.00704 0.00000 -0.00939 -0.00931 -3.13867 D45 1.03819 -0.01702 0.00000 -0.02471 -0.02484 1.01335 D46 -1.07751 -0.00839 0.00000 -0.00998 -0.00946 -1.08698 D47 1.07656 0.00368 0.00000 0.00669 0.00672 1.08327 D48 -1.03909 -0.00630 0.00000 -0.00863 -0.00882 -1.04790 D49 3.12840 0.00234 0.00000 0.00610 0.00656 3.13496 D50 -1.02642 0.00030 0.00000 0.00006 0.00008 -1.02634 D51 3.14112 -0.00968 0.00000 -0.01525 -0.01545 3.12567 D52 1.02542 -0.00105 0.00000 -0.00052 -0.00007 1.02535 D53 0.00090 0.00010 0.00000 0.00012 0.00013 0.00103 D54 2.10841 0.00184 0.00000 0.00247 0.00247 2.11088 D55 -2.10647 0.00171 0.00000 0.00148 0.00149 -2.10498 D56 -2.10647 -0.00179 0.00000 -0.00245 -0.00245 -2.10892 D57 0.00104 -0.00005 0.00000 -0.00011 -0.00011 0.00093 D58 2.06934 -0.00018 0.00000 -0.00110 -0.00108 2.06826 D59 2.10839 -0.00162 0.00000 -0.00139 -0.00141 2.10699 D60 -2.06728 0.00012 0.00000 0.00096 0.00093 -2.06635 D61 0.00102 -0.00001 0.00000 -0.00004 -0.00004 0.00098 D62 0.00078 0.00008 0.00000 -0.00012 -0.00012 0.00066 D63 2.10825 0.00532 0.00000 0.01064 0.01062 2.11888 D64 -2.10668 -0.00045 0.00000 -0.00229 -0.00244 -2.10912 D65 -2.10662 -0.00480 0.00000 -0.01005 -0.01002 -2.11664 D66 0.00085 0.00044 0.00000 0.00072 0.00073 0.00158 D67 2.06910 -0.00533 0.00000 -0.01222 -0.01234 2.05676 D68 2.10826 0.00000 0.00000 0.00033 0.00050 2.10876 D69 -2.06745 0.00523 0.00000 0.01110 0.01125 -2.05621 D70 0.00080 -0.00054 0.00000 -0.00184 -0.00182 -0.00102 D71 1.65487 -0.00092 0.00000 0.00052 0.00082 1.65569 D72 -2.55466 0.00244 0.00000 0.00686 0.00724 -2.54743 D73 -0.45678 0.00776 0.00000 0.00950 0.01001 -0.44677 D74 -1.60158 0.00144 0.00000 -0.00132 -0.00159 -1.60318 D75 0.51005 -0.00655 0.00000 -0.00911 -0.00958 0.50047 D76 2.60793 -0.00151 0.00000 -0.00693 -0.00725 2.60068 D77 0.61315 0.00616 0.00000 0.01067 0.01116 0.62432 D78 2.58235 0.00214 0.00000 0.00577 0.00584 2.58819 D79 -1.35604 0.00023 0.00000 0.00135 0.00158 -1.35446 D80 -0.63129 -0.00399 0.00000 -0.00871 -0.00926 -0.64055 D81 -2.60048 0.00004 0.00000 -0.00240 -0.00254 -2.60302 D82 1.33791 -0.00291 0.00000 -0.00696 -0.00698 1.33092 Item Value Threshold Converged? Maximum Force 0.116997 0.000450 NO RMS Force 0.017908 0.000300 NO Maximum Displacement 0.141665 0.001800 NO RMS Displacement 0.031477 0.001200 NO Predicted change in Energy=-6.449904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.161641 0.243933 -0.027800 2 6 0 -1.639902 0.215254 0.005068 3 6 0 -2.509375 2.619823 0.006585 4 6 0 -3.660427 1.624143 -0.026524 5 1 0 -3.557703 -0.315689 -0.901752 6 1 0 -4.324685 1.802613 -0.898898 7 6 0 -1.123658 0.948004 -1.241447 8 1 0 -0.007214 0.933821 -1.248349 9 1 0 -1.467458 0.413854 -2.159723 10 6 0 -1.645190 2.388057 -1.240985 11 1 0 -0.796872 3.113974 -1.248620 12 1 0 -2.252337 2.578397 -2.158547 13 1 0 -2.901733 3.668624 0.018731 14 1 0 -1.270499 -0.841863 0.015560 15 6 0 -1.659766 2.378753 1.264009 16 1 0 -0.814386 3.110589 1.293659 17 6 0 -1.140930 0.942432 1.263383 18 1 0 -0.023225 0.919082 1.294338 19 8 0 -2.438659 2.596588 2.427221 20 8 0 -1.599764 0.274009 2.429123 21 6 0 -3.104693 0.933112 2.963648 22 1 0 -3.217974 0.869476 4.023456 23 1 0 -3.932882 0.613903 2.368489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522365 0.000000 3 C 2.464038 2.556939 0.000000 4 C 1.467572 2.463430 1.522299 0.000000 5 H 1.110781 2.186820 3.246736 2.130616 0.000000 6 H 2.130955 3.247296 2.187026 1.110913 2.252881 7 C 2.474274 1.535328 2.504551 2.892819 2.763491 8 H 3.451970 2.180152 3.267762 3.913485 3.779864 9 H 2.728411 2.180711 3.262634 3.290053 2.546339 10 C 2.892872 2.504746 1.535240 2.473795 3.329118 11 H 3.914035 3.268793 2.179998 3.451530 4.416456 12 H 3.288866 3.262017 2.180729 2.727424 3.414564 13 H 3.434854 3.676706 1.119855 2.181185 4.141537 14 H 2.181113 1.119851 3.676706 3.434344 2.519846 15 C 2.912362 2.503208 1.536575 2.497510 3.943691 16 H 3.933647 3.274891 2.184124 3.471650 4.907647 17 C 2.497664 1.536592 2.503163 2.911435 3.480153 18 H 3.471820 2.184316 3.275938 3.933323 4.340507 19 O 3.476322 3.489354 2.421780 2.908476 4.562420 20 O 2.911500 2.425099 3.492696 3.478419 3.908452 21 C 3.070337 3.378480 3.455954 3.118893 4.087302 22 H 4.099652 4.366435 4.438589 4.143383 5.077175 23 H 2.544384 3.316992 3.410084 2.613600 3.420435 6 7 8 9 10 6 H 0.000000 7 C 3.330806 0.000000 8 H 4.417858 1.116555 0.000000 9 H 3.417906 1.116577 1.798132 0.000000 10 C 2.763957 1.531584 2.190394 2.184753 0.000000 11 H 3.779872 2.190494 2.318755 2.927531 1.116538 12 H 2.546209 2.184759 2.928083 2.302452 1.116591 13 H 2.519689 3.485882 4.178861 4.170891 2.192176 14 H 4.142167 2.192089 2.519208 2.519420 3.485927 15 C 3.480215 2.934581 3.336270 3.952182 2.505053 16 H 4.340542 3.346519 3.442622 4.429980 2.763459 17 C 3.943560 2.504896 2.755754 3.479033 2.935297 18 H 4.908510 2.764417 2.542780 3.777777 3.349108 19 O 3.905196 4.231570 4.710258 5.171809 3.758831 20 O 4.564817 3.762185 4.061449 4.592882 4.235677 21 C 4.142907 4.648392 5.228316 5.403619 4.682516 22 H 5.130801 5.666704 6.172928 6.442328 5.700357 23 H 3.498908 4.586393 5.347404 5.159751 4.627035 11 12 13 14 15 11 H 0.000000 12 H 1.798106 0.000000 13 H 2.518781 2.520089 0.000000 14 H 4.179847 4.170004 4.796398 0.000000 15 C 2.756527 3.479207 2.181047 3.475992 0.000000 16 H 2.542342 3.777387 2.508756 4.178930 1.118540 17 C 3.338283 3.952368 3.475875 2.181183 1.527157 18 H 3.447132 4.432232 4.180067 2.508365 2.193131 19 O 4.058936 4.589587 2.676662 4.359318 1.416753 20 O 4.715489 5.175207 4.362169 2.679342 2.406457 21 C 5.274979 5.447050 4.024519 3.899491 2.658282 22 H 6.220473 6.486140 4.896228 4.773319 3.510053 23 H 5.400777 5.213206 3.989480 3.839767 3.082470 16 17 18 19 20 16 H 0.000000 17 C 2.192819 0.000000 18 H 2.329944 1.118377 0.000000 19 O 2.046320 2.403092 3.151471 0.000000 20 O 3.154724 1.419953 2.046786 2.469437 0.000000 21 C 3.574322 2.597567 3.504602 1.870430 1.727699 22 H 4.272191 3.455059 4.202019 2.477541 2.348421 23 H 4.136873 3.020626 4.065999 2.483383 2.358525 21 22 23 21 C 0.000000 22 H 1.067743 0.000000 23 H 1.068646 1.820804 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456574 -0.782851 1.437646 2 6 0 -0.662156 -1.283921 0.014882 3 6 0 -0.718665 1.270920 0.101675 4 6 0 -0.488656 0.683536 1.487125 5 1 0 -1.208662 -1.215483 2.131207 6 1 0 -1.256789 1.035563 2.208357 7 6 0 -2.029882 -0.784412 -0.471995 8 1 0 -2.211789 -1.146395 -1.512463 9 1 0 -2.835909 -1.210414 0.172665 10 6 0 -2.064033 0.745879 -0.419170 11 1 0 -2.264435 1.170374 -1.432235 12 1 0 -2.886616 1.090081 0.252885 13 1 0 -0.729939 2.389683 0.149809 14 1 0 -0.624304 -2.402780 -0.013198 15 6 0 0.404219 0.812520 -0.841757 16 1 0 0.240494 1.244609 -1.860396 17 6 0 0.438333 -0.713391 -0.893157 18 1 0 0.294226 -1.083400 -1.938668 19 8 0 1.654235 1.295332 -0.381820 20 8 0 1.712278 -1.172009 -0.465370 21 6 0 2.422388 -0.061427 0.651454 22 1 0 3.488411 -0.056508 0.591082 23 1 0 1.993365 -0.123034 1.628259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9380378 1.1516456 1.0511863 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3120689531 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.001383 0.010420 0.000952 Ang= 1.21 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) = 0.777735535195E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0021 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 -0.011232115 0.106027103 -0.055145333 2 6 -0.014148241 -0.028986068 0.019893284 3 6 -0.029374016 0.013319540 0.019752172 4 6 0.060079109 -0.088715216 -0.056464114 5 1 -0.010471557 -0.015293132 0.030534280 6 1 -0.018188180 0.005110498 0.030700123 7 6 0.006122986 -0.001610561 -0.010423269 8 1 -0.005890117 -0.001018523 -0.001324445 9 1 0.004044369 0.002217889 0.004050271 10 6 0.003289357 0.004939101 -0.010691950 11 1 -0.005213768 -0.002964286 -0.001232633 12 1 0.004597689 0.000887179 0.003988678 13 1 0.000858281 -0.002494628 0.000796701 14 1 -0.000967646 0.002425690 0.000634651 15 6 -0.008171021 0.016139055 0.016361323 16 1 -0.003760921 0.000456515 0.006008818 17 6 0.002811859 -0.012753848 0.008223134 18 1 -0.002951780 -0.003871735 0.007326649 19 8 -0.037176695 -0.086246699 0.028066381 20 8 -0.085638820 0.030539753 0.038871475 21 6 0.126146371 0.046907112 -0.066784678 22 1 0.017095993 0.008209695 -0.000746731 23 1 0.008138865 0.006775565 -0.012394785 ------------------------------------------------------------------- Cartesian Forces: Max 0.126146371 RMS 0.033735697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107253014 RMS 0.015615756 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.80D-02 DEPred=-6.45D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.8855D-01 Trust test= 1.05D+00 RLast= 3.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04738439 RMS(Int)= 0.01708185 Iteration 2 RMS(Cart)= 0.01863931 RMS(Int)= 0.00198813 Iteration 3 RMS(Cart)= 0.00023064 RMS(Int)= 0.00197774 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00197774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87685 -0.00269 -0.01462 0.00000 -0.01469 2.86216 R2 2.77331 -0.07404 -0.20929 0.00000 -0.20931 2.56400 R3 2.09907 -0.01259 -0.03417 0.00000 -0.03417 2.06490 R4 2.90135 0.01025 0.03437 0.00000 0.03442 2.93577 R5 2.11621 -0.00260 -0.00438 0.00000 -0.00438 2.11183 R6 2.90374 0.01244 0.03920 0.00000 0.03908 2.94282 R7 2.87673 -0.00279 -0.01486 0.00000 -0.01481 2.86192 R8 2.90118 0.01021 0.03404 0.00000 0.03415 2.93533 R9 2.11622 -0.00263 -0.00440 0.00000 -0.00440 2.11182 R10 2.90371 0.01268 0.03911 0.00000 0.03909 2.94280 R11 2.09932 -0.01241 -0.03366 0.00000 -0.03366 2.06566 R12 2.10998 -0.00587 -0.01235 0.00000 -0.01235 2.09764 R13 2.11002 -0.00564 -0.01224 0.00000 -0.01224 2.09778 R14 2.89427 0.00814 0.03265 0.00000 0.03289 2.92716 R15 2.10995 -0.00588 -0.01238 0.00000 -0.01238 2.09757 R16 2.11005 -0.00563 -0.01220 0.00000 -0.01220 2.09785 R17 2.11373 -0.00238 -0.00486 0.00000 -0.00486 2.10887 R18 2.88591 0.00759 0.01590 0.00000 0.00882 2.89473 R19 2.67728 -0.01680 -0.05007 0.00000 -0.05199 2.62528 R20 2.11343 -0.00267 -0.00547 0.00000 -0.00547 2.10796 R21 2.68332 -0.01050 -0.03797 0.00000 -0.04015 2.64317 R22 3.53460 -0.10530 -0.36179 0.00000 -0.35661 3.17799 R23 3.26488 -0.10725 -0.34327 0.00000 -0.33840 2.92648 R24 2.01774 -0.00304 -0.00853 0.00000 -0.00853 2.00921 R25 2.01945 -0.00143 -0.00512 0.00000 -0.00512 2.01433 A1 1.93631 0.01209 0.03729 0.00000 0.03694 1.97325 A2 1.94326 0.01120 0.06522 0.00000 0.06104 2.00430 A3 1.93191 0.00198 0.01517 0.00000 0.00895 1.94086 A4 1.88555 -0.01149 -0.03593 0.00000 -0.03540 1.85015 A5 1.92593 0.00635 0.01657 0.00000 0.01606 1.94199 A6 1.91066 0.00348 0.01411 0.00000 0.01464 1.92530 A7 1.92540 0.00280 0.01545 0.00000 0.01605 1.94145 A8 1.90690 0.00501 0.00675 0.00000 0.00585 1.91274 A9 1.90916 -0.00610 -0.01703 0.00000 -0.01692 1.89223 A10 1.88516 -0.01165 -0.03674 0.00000 -0.03616 1.84900 A11 1.92610 0.00642 0.01687 0.00000 0.01634 1.94244 A12 1.91056 0.00347 0.01403 0.00000 0.01459 1.92515 A13 1.92561 0.00287 0.01586 0.00000 0.01646 1.94207 A14 1.90717 0.00513 0.00718 0.00000 0.00628 1.91345 A15 1.90899 -0.00618 -0.01729 0.00000 -0.01722 1.89177 A16 1.93709 0.01246 0.03887 0.00000 0.03849 1.97558 A17 1.93224 0.00203 0.01582 0.00000 0.00930 1.94154 A18 1.94348 0.01120 0.06559 0.00000 0.06121 2.00469 A19 1.91258 0.00122 0.00387 0.00000 0.00420 1.91678 A20 1.91331 0.00186 0.00520 0.00000 0.00540 1.91871 A21 1.91134 -0.00455 -0.01265 0.00000 -0.01350 1.89783 A22 1.87205 -0.00187 -0.00727 0.00000 -0.00741 1.86463 A23 1.93096 0.00461 0.01332 0.00000 0.01376 1.94472 A24 1.92324 -0.00115 -0.00221 0.00000 -0.00211 1.92113 A25 1.91120 -0.00460 -0.01294 0.00000 -0.01374 1.89746 A26 1.91249 0.00114 0.00355 0.00000 0.00386 1.91635 A27 1.91342 0.00196 0.00559 0.00000 0.00578 1.91921 A28 1.93112 0.00464 0.01352 0.00000 0.01394 1.94506 A29 1.92323 -0.00115 -0.00216 0.00000 -0.00207 1.92116 A30 1.87201 -0.00188 -0.00729 0.00000 -0.00742 1.86459 A31 1.91446 0.00039 0.00763 0.00000 0.00635 1.92080 A32 1.91248 -0.00488 -0.01036 0.00000 -0.00997 1.90251 A33 1.92173 0.00769 0.02207 0.00000 0.02461 1.94634 A34 1.93757 0.00934 0.02646 0.00000 0.02795 1.96552 A35 1.86831 -0.00370 -0.01466 0.00000 -0.01320 1.85511 A36 1.90893 -0.00869 -0.03086 0.00000 -0.03557 1.87336 A37 1.91251 -0.00464 -0.01031 0.00000 -0.00976 1.90276 A38 1.91486 0.00057 0.00835 0.00000 0.00703 1.92190 A39 1.92260 0.00795 0.02383 0.00000 0.02644 1.94904 A40 1.93816 0.00949 0.02761 0.00000 0.02898 1.96715 A41 1.90988 -0.00842 -0.02892 0.00000 -0.03378 1.87610 A42 1.86543 -0.00482 -0.02036 0.00000 -0.01876 1.84667 A43 1.86972 -0.01003 -0.02469 0.00000 -0.02426 1.84546 A44 1.93465 -0.01311 -0.03822 0.00000 -0.03814 1.89651 A45 1.51114 0.04085 0.12089 0.00000 0.13124 1.64238 A46 1.95567 -0.01779 -0.05520 0.00000 -0.05693 1.89874 A47 1.96264 -0.01294 -0.04126 0.00000 -0.04178 1.92086 A48 1.95710 -0.01679 -0.05235 0.00000 -0.05364 1.90346 A49 1.97013 -0.00780 -0.02629 0.00000 -0.02565 1.94447 A50 2.04066 0.01756 0.05967 0.00000 0.05829 2.09896 D1 -1.04656 -0.00545 -0.01471 0.00000 -0.01691 -1.06347 D2 3.13041 -0.00550 -0.02127 0.00000 -0.02369 3.10672 D3 1.02833 -0.00415 -0.01946 0.00000 -0.02245 1.00588 D4 1.11342 0.01397 0.07397 0.00000 0.07570 1.18913 D5 -0.99279 0.01393 0.06741 0.00000 0.06892 -0.92387 D6 -3.09488 0.01527 0.06922 0.00000 0.07016 -3.02471 D7 0.00049 -0.00014 -0.00085 0.00000 -0.00090 -0.00041 D8 2.16804 0.02470 0.11933 0.00000 0.11952 2.28756 D9 -2.16597 -0.02464 -0.11895 0.00000 -0.11918 -2.28515 D10 0.00158 0.00020 0.00124 0.00000 0.00124 0.00282 D11 -3.13222 -0.00160 -0.00549 0.00000 -0.00532 -3.13754 D12 -1.08208 -0.00207 -0.00900 0.00000 -0.00867 -1.09075 D13 1.02991 -0.00518 -0.01642 0.00000 -0.01637 1.01354 D14 -1.02567 0.00067 0.00177 0.00000 0.00148 -1.02419 D15 1.02447 0.00020 -0.00174 0.00000 -0.00187 1.02260 D16 3.13646 -0.00291 -0.00916 0.00000 -0.00957 3.12689 D17 1.07369 -0.00195 -0.00542 0.00000 -0.00568 1.06801 D18 3.12383 -0.00242 -0.00892 0.00000 -0.00903 3.11480 D19 -1.04737 -0.00554 -0.01634 0.00000 -0.01673 -1.06410 D20 -1.01455 0.01434 0.04904 0.00000 0.04993 -0.96462 D21 3.13644 0.00517 0.01604 0.00000 0.01558 -3.13117 D22 1.08751 0.00598 0.02181 0.00000 0.01831 1.10582 D23 1.04708 0.00541 0.01776 0.00000 0.01897 1.06605 D24 -1.08513 -0.00376 -0.01523 0.00000 -0.01538 -1.10051 D25 -3.13405 -0.00295 -0.00947 0.00000 -0.01265 3.13648 D26 -3.12683 0.00817 0.03043 0.00000 0.03174 -3.09509 D27 1.02416 -0.00100 -0.00257 0.00000 -0.00262 1.02154 D28 -1.02477 -0.00018 0.00320 0.00000 0.00011 -1.02466 D29 1.04617 0.00569 0.01612 0.00000 0.01838 1.06455 D30 -1.11497 -0.01411 -0.07484 0.00000 -0.07662 -1.19160 D31 -3.13068 0.00576 0.02286 0.00000 0.02533 -3.10535 D32 0.99136 -0.01403 -0.06810 0.00000 -0.06967 0.92170 D33 -1.02876 0.00435 0.02086 0.00000 0.02387 -1.00489 D34 3.09328 -0.01544 -0.07009 0.00000 -0.07113 3.02215 D35 -1.03099 0.00516 0.01643 0.00000 0.01635 -1.01463 D36 3.13109 0.00162 0.00565 0.00000 0.00545 3.13654 D37 1.08098 0.00209 0.00913 0.00000 0.00878 1.08976 D38 -3.13763 0.00287 0.00905 0.00000 0.00947 -3.12816 D39 1.02445 -0.00067 -0.00173 0.00000 -0.00144 1.02301 D40 -1.02567 -0.00021 0.00175 0.00000 0.00190 -1.02377 D41 1.04610 0.00547 0.01603 0.00000 0.01644 1.06254 D42 -1.07501 0.00193 0.00525 0.00000 0.00553 -1.06947 D43 -3.12512 0.00240 0.00874 0.00000 0.00887 -3.11625 D44 -3.13867 -0.00573 -0.01862 0.00000 -0.01805 3.12647 D45 1.01335 -0.01444 -0.04968 0.00000 -0.05050 0.96285 D46 -1.08698 -0.00544 -0.01892 0.00000 -0.01543 -1.10240 D47 1.08327 0.00334 0.01343 0.00000 0.01361 1.09688 D48 -1.04790 -0.00537 -0.01763 0.00000 -0.01884 -1.06674 D49 3.13496 0.00363 0.01313 0.00000 0.01623 -3.13199 D50 -1.02634 0.00046 0.00016 0.00000 0.00026 -1.02608 D51 3.12567 -0.00824 -0.03090 0.00000 -0.03219 3.09348 D52 1.02535 0.00076 -0.00015 0.00000 0.00288 1.02823 D53 0.00103 0.00007 0.00025 0.00000 0.00026 0.00129 D54 2.11088 0.00145 0.00493 0.00000 0.00490 2.11578 D55 -2.10498 0.00130 0.00298 0.00000 0.00309 -2.10190 D56 -2.10892 -0.00143 -0.00489 0.00000 -0.00485 -2.11376 D57 0.00093 -0.00004 -0.00021 0.00000 -0.00021 0.00072 D58 2.06826 -0.00020 -0.00216 0.00000 -0.00202 2.06623 D59 2.10699 -0.00126 -0.00281 0.00000 -0.00291 2.10408 D60 -2.06635 0.00013 0.00187 0.00000 0.00173 -2.06462 D61 0.00098 -0.00003 -0.00008 0.00000 -0.00008 0.00090 D62 0.00066 -0.00006 -0.00024 0.00000 -0.00023 0.00043 D63 2.11888 0.00374 0.02125 0.00000 0.02116 2.14004 D64 -2.10912 -0.00169 -0.00489 0.00000 -0.00598 -2.11510 D65 -2.11664 -0.00336 -0.02004 0.00000 -0.01986 -2.13650 D66 0.00158 0.00044 0.00145 0.00000 0.00153 0.00310 D67 2.05676 -0.00500 -0.02468 0.00000 -0.02561 2.03115 D68 2.10876 0.00096 0.00100 0.00000 0.00220 2.11096 D69 -2.05621 0.00476 0.02249 0.00000 0.02358 -2.03263 D70 -0.00102 -0.00068 -0.00365 0.00000 -0.00355 -0.00458 D71 1.65569 0.00117 0.00165 0.00000 0.00350 1.65919 D72 -2.54743 0.00373 0.01447 0.00000 0.01693 -2.53050 D73 -0.44677 0.00788 0.02002 0.00000 0.02332 -0.42345 D74 -1.60318 -0.00111 -0.00319 0.00000 -0.00485 -1.60803 D75 0.50047 -0.00719 -0.01917 0.00000 -0.02225 0.47821 D76 2.60068 -0.00334 -0.01450 0.00000 -0.01660 2.58407 D77 0.62432 0.00626 0.02233 0.00000 0.02556 0.64988 D78 2.58819 0.00313 0.01168 0.00000 0.01173 2.59992 D79 -1.35446 -0.00112 0.00316 0.00000 0.00473 -1.34973 D80 -0.64055 -0.00479 -0.01852 0.00000 -0.02219 -0.66274 D81 -2.60302 -0.00073 -0.00508 0.00000 -0.00568 -2.60870 D82 1.33092 -0.00210 -0.01397 0.00000 -0.01414 1.31679 Item Value Threshold Converged? Maximum Force 0.107253 0.000450 NO RMS Force 0.015616 0.000300 NO Maximum Displacement 0.284053 0.001800 NO RMS Displacement 0.062494 0.001200 NO Predicted change in Energy=-1.111981D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.178178 0.294430 -0.085132 2 6 0 -1.669274 0.208369 0.013799 3 6 0 -2.535541 2.602967 0.018270 4 6 0 -3.638969 1.570595 -0.082998 5 1 0 -3.618321 -0.283307 -0.901519 6 1 0 -4.350054 1.736271 -0.896499 7 6 0 -1.115342 0.941828 -1.238675 8 1 0 -0.005721 0.912760 -1.231859 9 1 0 -1.445022 0.418413 -2.160447 10 6 0 -1.643216 2.398093 -1.236542 11 1 0 -0.810219 3.131667 -1.229358 12 1 0 -2.233376 2.590822 -2.156848 13 1 0 -2.951675 3.639478 0.055011 14 1 0 -1.325095 -0.854361 0.045773 15 6 0 -1.690984 2.366714 1.305113 16 1 0 -0.869779 3.119784 1.367496 17 6 0 -1.170229 0.926127 1.302549 18 1 0 -0.057994 0.870161 1.366611 19 8 0 -2.455957 2.528303 2.453456 20 8 0 -1.650287 0.303480 2.459368 21 6 0 -2.976728 0.985919 2.875388 22 1 0 -3.076449 0.935429 3.932725 23 1 0 -3.782567 0.686946 2.244944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514590 0.000000 3 C 2.398544 2.546476 0.000000 4 C 1.356809 2.396816 1.514464 0.000000 5 H 1.092700 2.208695 3.216986 2.026661 0.000000 6 H 2.027440 3.217096 2.209167 1.093103 2.148059 7 C 2.450525 1.553542 2.521163 2.845985 2.807050 8 H 3.429547 2.194365 3.289318 3.866926 3.819761 9 H 2.706683 2.195849 3.272357 3.233686 2.607784 10 C 2.847323 2.521691 1.553310 2.449173 3.347116 11 H 3.868642 3.290758 2.193817 3.428252 4.433392 12 H 3.233894 3.272002 2.196039 2.705071 3.428490 13 H 3.355635 3.663162 1.117529 2.184421 4.092384 14 H 2.184210 1.117532 3.663203 3.354252 2.546046 15 C 2.904977 2.515237 1.557260 2.520973 3.950502 16 H 3.927017 3.308780 2.205057 3.488888 4.927874 17 C 2.521221 1.557272 2.515004 2.903404 3.509102 18 H 3.489208 2.205514 3.310420 3.926239 4.376165 19 O 3.457777 3.457295 2.437630 2.958094 4.529028 20 O 2.967998 2.447491 3.468469 3.467573 3.938659 21 C 3.046871 3.240789 3.312494 3.087468 4.035790 22 H 4.069939 4.226906 4.289082 4.104375 5.014863 23 H 2.438977 3.110153 3.191283 2.494147 3.296755 6 7 8 9 10 6 H 0.000000 7 C 3.348371 0.000000 8 H 4.434396 1.110022 0.000000 9 H 3.431257 1.110097 1.782762 0.000000 10 C 2.807242 1.548988 2.210798 2.193631 0.000000 11 H 3.819471 2.211014 2.360249 2.937967 1.109985 12 H 2.607502 2.193678 2.938357 2.311034 1.110133 13 H 2.546180 3.510422 4.215409 4.189692 2.218380 14 H 4.092631 2.218129 2.548687 2.549851 3.510554 15 C 3.509303 2.971956 3.374955 3.983276 2.542298 16 H 4.376311 3.405279 3.517698 4.480480 2.810705 17 C 3.950118 2.541865 2.789172 3.510787 2.972774 18 H 4.928853 2.812585 2.599344 3.816813 3.409386 19 O 3.929010 4.236270 4.711176 5.173174 3.780687 20 O 4.539105 3.790670 4.086683 4.625801 4.248201 21 C 4.083649 4.515774 5.069686 5.294131 4.547578 22 H 5.058144 5.530765 6.008561 6.328950 5.560114 23 H 3.360325 4.394844 5.138454 4.994366 4.430078 11 12 13 14 15 11 H 0.000000 12 H 1.782730 0.000000 13 H 2.548197 2.551069 0.000000 14 H 4.216571 4.188770 4.779167 0.000000 15 C 2.790061 3.511351 2.184496 3.477806 0.000000 16 H 2.597565 3.815783 2.515351 4.212848 1.115967 17 C 3.377065 3.983581 3.477380 2.184858 1.531824 18 H 3.524103 4.484163 4.214593 2.514782 2.215876 19 O 4.078679 4.616097 2.689420 4.303278 1.389240 20 O 4.723459 5.184725 4.313169 2.696625 2.364508 21 C 5.113408 5.334012 3.872535 3.757824 2.454689 22 H 6.050319 6.366631 4.729071 4.623741 3.297338 23 H 5.184813 5.039892 3.768770 3.640213 2.842468 16 17 18 19 20 16 H 0.000000 17 C 2.215090 0.000000 18 H 2.391610 1.115483 0.000000 19 O 2.011248 2.354709 3.111414 0.000000 20 O 3.119768 1.398705 2.012621 2.366216 0.000000 21 C 3.356539 2.396004 3.287676 1.681719 1.548625 22 H 4.027555 3.248321 3.962357 2.260640 2.145711 23 H 3.895248 2.787405 3.831120 2.279028 2.177072 21 22 23 21 C 0.000000 22 H 1.063228 0.000000 23 H 1.065938 1.846335 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567015 -0.720284 1.427800 2 6 0 -0.652860 -1.277346 0.021992 3 6 0 -0.702099 1.267674 0.092589 4 6 0 -0.593611 0.635763 1.464638 5 1 0 -1.280516 -1.148936 2.135731 6 1 0 -1.320665 0.997897 2.196161 7 6 0 -2.011879 -0.788403 -0.550280 8 1 0 -2.142591 -1.167245 -1.585434 9 1 0 -2.847254 -1.203148 0.051760 10 6 0 -2.042271 0.759661 -0.506270 11 1 0 -2.189618 1.191574 -1.518104 12 1 0 -2.892066 1.106496 0.118189 13 1 0 -0.683789 2.383198 0.156955 14 1 0 -0.592337 -2.393236 0.023747 15 6 0 0.481464 0.808088 -0.809087 16 1 0 0.388909 1.263590 -1.823648 17 6 0 0.511259 -0.722867 -0.851208 18 1 0 0.438702 -1.126621 -1.888522 19 8 0 1.703193 1.232081 -0.301549 20 8 0 1.758800 -1.132511 -0.369327 21 6 0 2.290917 -0.054986 0.607418 22 1 0 3.353372 -0.045046 0.568135 23 1 0 1.788484 -0.098876 1.546491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126137 1.1672240 1.0687978 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.6238732576 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.002523 0.019775 0.001652 Ang= 2.29 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) = -0.217896239290E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9994 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 0.015211580 0.019292525 -0.041069589 2 6 -0.000499607 -0.022732276 0.017017853 3 6 -0.014950166 0.016875864 0.016236335 4 6 0.024174966 -0.004796375 -0.041790775 5 1 -0.008411590 -0.025611362 0.020982417 6 1 -0.022912855 0.014219572 0.021280000 7 6 0.001622043 0.003788329 0.001157495 8 1 -0.004223411 0.000490728 -0.000361384 9 1 0.002276156 0.000963744 0.003039672 10 6 0.003374309 -0.002018354 0.000863663 11 1 -0.002927659 -0.003074732 -0.000319597 12 1 0.002444739 0.000708904 0.003001986 13 1 0.001426176 -0.002729549 -0.000940245 14 1 -0.000647488 0.002944634 -0.001060006 15 6 0.005738694 0.015215400 -0.017257797 16 1 -0.002072029 -0.000107920 0.002243263 17 6 0.015316183 -0.006822749 -0.024011374 18 1 -0.001927967 -0.002143955 0.003227937 19 8 -0.043936821 -0.068501722 0.040024140 20 8 -0.060461336 0.010942455 0.037786168 21 6 0.088964636 0.045504187 -0.039652475 22 1 0.005624215 0.004631680 0.005720313 23 1 -0.003202768 0.002960971 -0.006118002 ------------------------------------------------------------------- Cartesian Forces: Max 0.088964636 RMS 0.022608171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074647682 RMS 0.009780363 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00739 0.00821 0.01059 0.01594 Eigenvalues --- 0.02151 0.02350 0.02953 0.03275 0.03802 Eigenvalues --- 0.04366 0.04599 0.04629 0.04986 0.05055 Eigenvalues --- 0.05108 0.05247 0.05624 0.06555 0.07108 Eigenvalues --- 0.07538 0.07608 0.07745 0.07753 0.08197 Eigenvalues --- 0.08621 0.08729 0.09170 0.09281 0.09364 Eigenvalues --- 0.09400 0.09662 0.10675 0.10754 0.11869 Eigenvalues --- 0.12610 0.13514 0.17327 0.18658 0.20848 Eigenvalues --- 0.25090 0.25909 0.27431 0.27473 0.27710 Eigenvalues --- 0.29517 0.29662 0.29850 0.31428 0.31446 Eigenvalues --- 0.31461 0.31529 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.35118 0.37230 Eigenvalues --- 0.37456 0.37571 0.45774 RFO step: Lambda=-5.73802102D-02 EMin= 4.94642714D-03 Quartic linear search produced a step of 0.58318. Iteration 1 RMS(Cart)= 0.05748094 RMS(Int)= 0.02507327 Iteration 2 RMS(Cart)= 0.02192290 RMS(Int)= 0.00643499 Iteration 3 RMS(Cart)= 0.00703224 RMS(Int)= 0.00274443 Iteration 4 RMS(Cart)= 0.00001300 RMS(Int)= 0.00274441 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00274441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86216 0.00005 -0.00857 0.00941 0.00134 2.86350 R2 2.56400 0.01479 -0.12207 0.17184 0.05134 2.61534 R3 2.06490 0.00125 -0.01993 0.02116 0.00123 2.06613 R4 2.93577 0.00158 0.02007 -0.01104 0.00891 2.94468 R5 2.11183 -0.00303 -0.00256 -0.00822 -0.01078 2.10105 R6 2.94282 0.00111 0.02279 -0.01529 0.00687 2.94969 R7 2.86192 -0.00023 -0.00863 0.00845 0.00058 2.86250 R8 2.93533 0.00187 0.01991 -0.00977 0.01005 2.94538 R9 2.11182 -0.00309 -0.00256 -0.00843 -0.01100 2.10083 R10 2.94280 0.00190 0.02280 -0.01194 0.01065 2.95345 R11 2.06566 0.00122 -0.01963 0.02081 0.00119 2.06685 R12 2.09764 -0.00424 -0.00720 -0.00853 -0.01573 2.08191 R13 2.09778 -0.00365 -0.00714 -0.00660 -0.01374 2.08404 R14 2.92716 0.00749 0.01918 0.00978 0.02863 2.95579 R15 2.09757 -0.00423 -0.00722 -0.00849 -0.01571 2.08186 R16 2.09785 -0.00367 -0.00712 -0.00665 -0.01377 2.08408 R17 2.10887 -0.00147 -0.00284 -0.00255 -0.00538 2.10349 R18 2.89473 0.00903 0.00514 0.02955 0.02575 2.92048 R19 2.62528 0.01820 -0.03032 0.07586 0.04346 2.66874 R20 2.10796 -0.00163 -0.00319 -0.00278 -0.00597 2.10198 R21 2.64317 0.01778 -0.02342 0.06434 0.03941 2.68258 R22 3.17799 -0.07465 -0.20797 -0.29427 -0.49665 2.68134 R23 2.92648 -0.05580 -0.19735 -0.10875 -0.29958 2.62690 R24 2.00921 0.00494 -0.00498 0.01944 0.01446 2.02367 R25 2.01433 0.00521 -0.00298 0.01859 0.01561 2.02994 A1 1.97325 0.00069 0.02154 -0.00990 0.01034 1.98360 A2 2.00430 0.00459 0.03560 0.01941 0.04317 2.04747 A3 1.94086 0.01052 0.00522 0.10430 0.09895 2.03982 A4 1.85015 -0.00494 -0.02065 -0.01429 -0.03346 1.81669 A5 1.94199 -0.00062 0.00936 0.00247 0.01115 1.95314 A6 1.92530 0.00815 0.00854 0.02808 0.03568 1.96098 A7 1.94145 0.00663 0.00936 0.02992 0.03940 1.98084 A8 1.91274 -0.00750 0.00341 -0.04653 -0.04385 1.86890 A9 1.89223 -0.00173 -0.00987 -0.00030 -0.00946 1.88277 A10 1.84900 -0.00500 -0.02109 -0.01439 -0.03412 1.81488 A11 1.94244 -0.00055 0.00953 0.00267 0.01149 1.95393 A12 1.92515 0.00810 0.00851 0.02618 0.03405 1.95919 A13 1.94207 0.00660 0.00960 0.02923 0.03900 1.98108 A14 1.91345 -0.00736 0.00366 -0.04279 -0.03982 1.87363 A15 1.89177 -0.00180 -0.01004 -0.00146 -0.01095 1.88082 A16 1.97558 0.00049 0.02245 -0.01159 0.00971 1.98529 A17 1.94154 0.01053 0.00542 0.10409 0.09865 2.04019 A18 2.00469 0.00474 0.03570 0.01998 0.04373 2.04842 A19 1.91678 -0.00026 0.00245 -0.00572 -0.00289 1.91388 A20 1.91871 -0.00059 0.00315 -0.00577 -0.00246 1.91624 A21 1.89783 0.00157 -0.00787 0.02084 0.01205 1.90988 A22 1.86463 -0.00012 -0.00432 0.00187 -0.00262 1.86202 A23 1.94472 -0.00087 0.00803 -0.01521 -0.00715 1.93757 A24 1.92113 0.00022 -0.00123 0.00337 0.00265 1.92379 A25 1.89746 0.00175 -0.00801 0.02204 0.01313 1.91059 A26 1.91635 -0.00027 0.00225 -0.00559 -0.00305 1.91330 A27 1.91921 -0.00066 0.00337 -0.00621 -0.00261 1.91660 A28 1.94506 -0.00102 0.00813 -0.01561 -0.00738 1.93768 A29 1.92116 0.00025 -0.00121 0.00293 0.00216 1.92332 A30 1.86459 -0.00010 -0.00433 0.00178 -0.00271 1.86188 A31 1.92080 -0.00342 0.00370 -0.01896 -0.01647 1.90433 A32 1.90251 0.00111 -0.00581 0.01591 0.01047 1.91298 A33 1.94634 0.00753 0.01435 0.02450 0.04322 1.98956 A34 1.96552 0.00466 0.01630 0.00308 0.02105 1.98657 A35 1.85511 0.00034 -0.00770 0.00595 -0.00051 1.85460 A36 1.87336 -0.01013 -0.02075 -0.03031 -0.05718 1.81617 A37 1.90276 0.00170 -0.00569 0.02062 0.01585 1.91861 A38 1.92190 -0.00364 0.00410 -0.01824 -0.01565 1.90624 A39 1.94904 0.00913 0.01542 0.03365 0.05276 2.00180 A40 1.96715 0.00575 0.01690 0.01335 0.03115 1.99830 A41 1.87610 -0.01251 -0.01970 -0.05599 -0.08128 1.79482 A42 1.84667 -0.00036 -0.01094 0.00628 -0.00285 1.84382 A43 1.84546 0.00028 -0.01415 0.03754 0.02320 1.86866 A44 1.89651 -0.00382 -0.02225 0.01029 -0.01046 1.88605 A45 1.64238 0.02834 0.07654 0.07428 0.16170 1.80408 A46 1.89874 -0.01195 -0.03320 -0.02789 -0.06294 1.83580 A47 1.92086 -0.00760 -0.02437 -0.02160 -0.05013 1.87073 A48 1.90346 -0.00827 -0.03128 -0.00198 -0.03343 1.87003 A49 1.94447 -0.00177 -0.01496 0.01345 -0.00233 1.94214 A50 2.09896 0.00588 0.03400 -0.01641 0.01496 2.11391 D1 -1.06347 -0.00084 -0.00986 0.01102 -0.00038 -1.06384 D2 3.10672 -0.00544 -0.01382 -0.01778 -0.03329 3.07343 D3 1.00588 -0.00831 -0.01309 -0.03778 -0.05373 0.95215 D4 1.18913 0.01918 0.04415 0.16962 0.21495 1.40407 D5 -0.92387 0.01457 0.04019 0.14082 0.18204 -0.74184 D6 -3.02471 0.01171 0.04092 0.12082 0.16160 -2.86312 D7 -0.00041 -0.00012 -0.00053 -0.00082 -0.00142 -0.00183 D8 2.28756 0.01654 0.06970 0.11141 0.18615 2.47371 D9 -2.28515 -0.01661 -0.06950 -0.11307 -0.18771 -2.47286 D10 0.00282 0.00005 0.00073 -0.00083 -0.00015 0.00268 D11 -3.13754 0.00096 -0.00310 0.00028 -0.00211 -3.13965 D12 -1.09075 0.00030 -0.00506 -0.00426 -0.00845 -1.09919 D13 1.01354 0.00119 -0.00955 0.00932 0.00085 1.01439 D14 -1.02419 0.00088 0.00086 0.01136 0.01220 -1.01199 D15 1.02260 0.00023 -0.00109 0.00682 0.00587 1.02847 D16 3.12689 0.00112 -0.00558 0.02040 0.01517 -3.14113 D17 1.06801 -0.00196 -0.00331 -0.00042 -0.00434 1.06367 D18 3.11480 -0.00261 -0.00527 -0.00496 -0.01067 3.10413 D19 -1.06410 -0.00173 -0.00976 0.00862 -0.00137 -1.06547 D20 -0.96462 0.00768 0.02912 0.02416 0.05440 -0.91021 D21 -3.13117 0.00173 0.00908 0.00559 0.01485 -3.11632 D22 1.10582 -0.00114 0.01068 -0.01135 -0.00427 1.10155 D23 1.06605 0.00200 0.01106 -0.00431 0.00793 1.07397 D24 -1.10051 -0.00395 -0.00897 -0.02288 -0.03163 -1.13214 D25 3.13648 -0.00682 -0.00738 -0.03982 -0.05075 3.08573 D26 -3.09509 0.00447 0.01851 0.00376 0.02389 -3.07119 D27 1.02154 -0.00148 -0.00153 -0.01481 -0.01566 1.00588 D28 -1.02466 -0.00435 0.00007 -0.03175 -0.03478 -1.05944 D29 1.06455 0.00086 0.01072 -0.01082 0.00147 1.06602 D30 -1.19160 -0.01923 -0.04469 -0.16871 -0.21459 -1.40619 D31 -3.10535 0.00543 0.01477 0.01717 0.03365 -3.07170 D32 0.92170 -0.01466 -0.04063 -0.14073 -0.18242 0.73928 D33 -1.00489 0.00822 0.01392 0.03458 0.05122 -0.95367 D34 3.02215 -0.01187 -0.04148 -0.12331 -0.16485 2.85730 D35 -1.01463 -0.00132 0.00954 -0.00930 -0.00085 -1.01548 D36 3.13654 -0.00100 0.00318 -0.00061 0.00182 3.13836 D37 1.08976 -0.00033 0.00512 0.00422 0.00844 1.09820 D38 -3.12816 -0.00127 0.00552 -0.02013 -0.01488 3.14015 D39 1.02301 -0.00096 -0.00084 -0.01144 -0.01221 1.01080 D40 -1.02377 -0.00028 0.00111 -0.00660 -0.00559 -1.02936 D41 1.06254 0.00159 0.00959 -0.00889 0.00108 1.06362 D42 -1.06947 0.00190 0.00323 -0.00019 0.00374 -1.06573 D43 -3.11625 0.00258 0.00517 0.00464 0.01037 -3.10589 D44 3.12647 -0.00243 -0.01052 -0.00859 -0.01890 3.10757 D45 0.96285 -0.00675 -0.02945 -0.01061 -0.04133 0.92152 D46 -1.10240 0.00049 -0.00900 0.00188 -0.00337 -1.10577 D47 1.09688 0.00327 0.00794 0.01888 0.02684 1.12372 D48 -1.06674 -0.00106 -0.01099 0.01686 0.00441 -1.06233 D49 -3.13199 0.00618 0.00947 0.02935 0.04237 -3.08962 D50 -1.02608 0.00079 0.00015 0.01011 0.00989 -1.01619 D51 3.09348 -0.00353 -0.01877 0.00809 -0.01254 3.08094 D52 1.02823 0.00371 0.00168 0.02058 0.02542 1.05365 D53 0.00129 -0.00002 0.00015 -0.00066 -0.00043 0.00086 D54 2.11578 0.00015 0.00286 -0.00289 -0.00026 2.11552 D55 -2.10190 -0.00045 0.00180 -0.00857 -0.00685 -2.10874 D56 -2.11376 -0.00019 -0.00283 0.00228 -0.00024 -2.11400 D57 0.00072 -0.00002 -0.00012 0.00005 -0.00006 0.00066 D58 2.06623 -0.00062 -0.00118 -0.00563 -0.00665 2.05958 D59 2.10408 0.00037 -0.00170 0.00732 0.00578 2.10987 D60 -2.06462 0.00054 0.00101 0.00509 0.00596 -2.05866 D61 0.00090 -0.00006 -0.00005 -0.00059 -0.00063 0.00026 D62 0.00043 -0.00049 -0.00013 -0.00794 -0.00803 -0.00760 D63 2.14004 -0.00003 0.01234 -0.00743 0.00549 2.14553 D64 -2.11510 -0.00504 -0.00349 -0.02714 -0.03182 -2.14692 D65 -2.13650 -0.00006 -0.01158 0.00283 -0.00896 -2.14546 D66 0.00310 0.00040 0.00089 0.00335 0.00456 0.00766 D67 2.03115 -0.00461 -0.01494 -0.01636 -0.03275 1.99840 D68 2.11096 0.00323 0.00128 0.01273 0.01579 2.12675 D69 -2.03263 0.00369 0.01375 0.01324 0.02931 -2.00332 D70 -0.00458 -0.00132 -0.00207 -0.00646 -0.00800 -0.01257 D71 1.65919 0.00520 0.00204 0.04028 0.04197 1.70116 D72 -2.53050 0.00552 0.00987 0.03479 0.04646 -2.48404 D73 -0.42345 0.00584 0.01360 0.02568 0.04163 -0.38182 D74 -1.60803 -0.00677 -0.00283 -0.05931 -0.06042 -1.66845 D75 0.47821 -0.00727 -0.01298 -0.04984 -0.06431 0.41391 D76 2.58407 -0.00719 -0.00968 -0.05977 -0.06955 2.51453 D77 0.64988 0.00380 0.01491 -0.02112 -0.00402 0.64586 D78 2.59992 0.00354 0.00684 0.00015 0.00484 2.60476 D79 -1.34973 -0.00471 0.00276 -0.06276 -0.05758 -1.40731 D80 -0.66274 -0.00420 -0.01294 0.01713 0.00201 -0.66073 D81 -2.60870 -0.00087 -0.00331 0.01798 0.01423 -2.59447 D82 1.31679 -0.00003 -0.00825 0.03070 0.02499 1.34178 Item Value Threshold Converged? Maximum Force 0.074648 0.000450 NO RMS Force 0.009780 0.000300 NO Maximum Displacement 0.353378 0.001800 NO RMS Displacement 0.075843 0.001200 NO Predicted change in Energy=-7.903376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.184643 0.262109 -0.209633 2 6 0 -1.685472 0.161156 -0.013592 3 6 0 -2.581180 2.603878 0.014934 4 6 0 -3.660141 1.561761 -0.195679 5 1 0 -3.644335 -0.424663 -0.925484 6 1 0 -4.461490 1.802980 -0.899881 7 6 0 -1.091251 0.945264 -1.221998 8 1 0 0.009090 0.927770 -1.170172 9 1 0 -1.371800 0.446847 -2.164920 10 6 0 -1.630299 2.413484 -1.205267 11 1 0 -0.802335 3.137778 -1.145670 12 1 0 -2.173776 2.630260 -2.140098 13 1 0 -3.003335 3.629398 0.092344 14 1 0 -1.344359 -0.895697 0.039935 15 6 0 -1.742382 2.334839 1.305936 16 1 0 -0.945756 3.107663 1.390568 17 6 0 -1.206191 0.885563 1.283311 18 1 0 -0.099806 0.801900 1.361876 19 8 0 -2.490318 2.405286 2.501780 20 8 0 -1.717898 0.341108 2.490322 21 6 0 -2.840949 1.075888 2.852562 22 1 0 -2.889449 1.071589 3.922334 23 1 0 -3.692900 0.804729 2.257119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515300 0.000000 3 C 2.428679 2.601922 0.000000 4 C 1.383976 2.427791 1.514769 0.000000 5 H 1.093350 2.238721 3.344660 2.116305 0.000000 6 H 2.116852 3.344752 2.239172 1.093730 2.372929 7 C 2.423607 1.558259 2.549684 2.834184 2.912534 8 H 3.400833 2.190186 3.305043 3.849005 3.903391 9 H 2.672765 2.192766 3.296535 3.218299 2.731327 10 C 2.834729 2.548748 1.558625 2.421768 3.491375 11 H 3.849809 3.304817 2.190054 3.399025 4.562503 12 H 3.218180 3.294987 2.193361 2.670531 3.601442 13 H 3.385661 3.711696 1.111710 2.188487 4.228743 14 H 2.188479 1.111828 3.711789 3.384888 2.538463 15 C 2.945042 2.543480 1.562898 2.555444 4.026352 16 H 3.958590 3.346752 2.195627 3.503409 5.012359 17 C 2.555748 1.560907 2.540075 2.943897 3.541187 18 H 3.503888 2.194721 3.349417 3.959717 4.393194 19 O 3.525203 3.465688 2.496417 3.058808 4.592004 20 O 3.073653 2.510581 3.463082 3.532267 3.995659 21 C 3.187068 3.222840 3.233322 3.193575 4.143755 22 H 4.220848 4.215443 4.208411 4.218088 5.129324 23 H 2.576360 3.098400 3.082249 2.567175 3.412144 6 7 8 9 10 6 H 0.000000 7 C 3.492556 0.000000 8 H 4.563456 1.101700 0.000000 9 H 3.603554 1.102827 1.768521 0.000000 10 C 2.912322 1.564137 2.212730 2.203501 0.000000 11 H 3.902757 2.212785 2.354389 2.933303 1.101670 12 H 2.730598 2.203174 2.933280 2.326171 1.102845 13 H 2.539002 3.547977 4.238803 4.229158 2.246658 14 H 4.228784 2.246258 2.573172 2.581581 3.547248 15 C 3.541475 2.957252 3.343443 3.968461 2.514932 16 H 4.394170 3.394501 3.495862 4.461271 2.772875 17 C 4.025537 2.508655 2.738296 3.479970 2.950835 18 H 5.014179 2.771267 2.537512 3.765942 3.395561 19 O 3.977385 4.237402 4.681167 5.183112 3.805508 20 O 4.599766 3.813006 4.089728 4.669287 4.237900 21 C 4.151583 4.436276 4.932246 5.265853 4.440812 22 H 5.124452 5.451021 5.861385 6.304619 5.447792 23 H 3.399101 4.346560 5.046404 5.006996 4.339416 11 12 13 14 15 11 H 0.000000 12 H 1.768420 0.000000 13 H 2.572697 2.582682 0.000000 14 H 4.238912 4.227629 4.819900 0.000000 15 C 2.745682 3.485473 2.176853 3.492498 0.000000 16 H 2.540468 3.768493 2.488217 4.243817 1.113118 17 C 3.336993 3.962312 3.489522 2.176686 1.545450 18 H 3.498237 4.461846 4.246992 2.485614 2.247463 19 O 4.085306 4.658094 2.750821 4.274388 1.412237 20 O 4.677612 5.185444 4.267962 2.770129 2.319124 21 C 4.938947 5.271417 3.763720 3.746705 2.276809 22 H 5.857461 6.300375 4.606971 4.618500 3.123637 23 H 5.037604 4.997581 3.624983 3.650069 2.655279 16 17 18 19 20 16 H 0.000000 17 C 2.239879 0.000000 18 H 2.456216 1.112322 0.000000 19 O 2.028250 2.333068 3.095929 0.000000 20 O 3.075628 1.419560 2.025819 2.203995 0.000000 21 C 3.139633 2.274029 3.132264 1.418904 1.390095 22 H 3.785945 3.135667 3.796155 1.988977 1.989169 23 H 3.687982 2.671808 3.702944 2.016890 2.042048 21 22 23 21 C 0.000000 22 H 1.070880 0.000000 23 H 1.074197 1.868071 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730530 -0.683830 1.453896 2 6 0 -0.683356 -1.300984 0.070772 3 6 0 -0.681037 1.300889 0.054995 4 6 0 -0.730619 0.700116 1.444649 5 1 0 -1.362163 -1.173101 2.200266 6 1 0 -1.360425 1.199785 2.186216 7 6 0 -1.982127 -0.785675 -0.619025 8 1 0 -2.041695 -1.186488 -1.643498 9 1 0 -2.866641 -1.163301 -0.079339 10 6 0 -1.981076 0.778437 -0.627834 11 1 0 -2.040787 1.167865 -1.656648 12 1 0 -2.865101 1.162834 -0.092106 13 1 0 -0.610354 2.409971 0.083985 14 1 0 -0.614188 -2.409837 0.113447 15 6 0 0.529373 0.767573 -0.777550 16 1 0 0.495398 1.213660 -1.796806 17 6 0 0.521848 -0.777848 -0.771987 18 1 0 0.491407 -1.242509 -1.782148 19 8 0 1.790321 1.106441 -0.239413 20 8 0 1.799350 -1.097534 -0.241950 21 6 0 2.238277 -0.012952 0.508641 22 1 0 3.306405 0.010041 0.435440 23 1 0 1.746254 0.025460 1.462757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0523378 1.1620993 1.0644205 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9749964660 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 0.017534 0.018744 0.006612 Ang= 3.04 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) = -0.735079130066E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9981 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 -0.001088377 0.046555518 -0.029716392 2 6 -0.007275683 -0.007821092 0.015213277 3 6 -0.010092778 0.000957799 0.014631353 4 6 0.028453457 -0.035731948 -0.030602831 5 1 -0.004057271 -0.011166469 0.021165072 6 1 -0.009998556 0.005424726 0.021417371 7 6 -0.000952077 0.007795716 0.004035850 8 1 -0.000039819 0.000973899 -0.000724170 9 1 0.000437647 0.000226945 0.000226088 10 6 0.004315183 -0.006487094 0.004076240 11 1 0.000603048 -0.000766410 -0.000703879 12 1 0.000470414 0.000135483 0.000260321 13 1 0.000955674 -0.001325116 -0.003450519 14 1 -0.000168407 0.001687921 -0.003386977 15 6 0.011275664 0.014464133 -0.027744718 16 1 -0.002051194 -0.001037264 0.003602760 17 6 0.014424855 -0.002692060 -0.023513925 18 1 -0.002127992 -0.000130377 0.003527792 19 8 -0.007185673 0.036739478 0.004298675 20 8 0.027206378 -0.041621876 -0.000473535 21 6 -0.019363291 0.007085802 0.012707878 22 1 -0.006473976 -0.004065309 0.016649311 23 1 -0.017267227 -0.009202404 -0.001495041 ------------------------------------------------------------------- Cartesian Forces: Max 0.046555518 RMS 0.014847813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042982391 RMS 0.006880969 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.17D-02 DEPred=-7.90D-02 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-01 DXNew= 8.4853D-01 2.6229D+00 Trust test= 6.54D-01 RLast= 8.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00693 0.00811 0.00938 0.01186 Eigenvalues --- 0.01748 0.02128 0.02844 0.03295 0.03753 Eigenvalues --- 0.04226 0.04571 0.04648 0.04906 0.05044 Eigenvalues --- 0.05078 0.05099 0.05601 0.06727 0.07155 Eigenvalues --- 0.07559 0.07860 0.07867 0.07997 0.08227 Eigenvalues --- 0.08392 0.08924 0.09380 0.09760 0.09846 Eigenvalues --- 0.10715 0.10806 0.11408 0.11699 0.12358 Eigenvalues --- 0.13651 0.17471 0.18436 0.20112 0.22071 Eigenvalues --- 0.25795 0.25952 0.27416 0.27486 0.27661 Eigenvalues --- 0.29561 0.29832 0.30324 0.31447 0.31454 Eigenvalues --- 0.31461 0.31523 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.31597 0.37124 0.37232 Eigenvalues --- 0.37333 0.39081 0.44380 RFO step: Lambda=-4.05976105D-02 EMin= 4.97912847D-03 Quartic linear search produced a step of -0.08577. Iteration 1 RMS(Cart)= 0.04208164 RMS(Int)= 0.00855097 Iteration 2 RMS(Cart)= 0.00703981 RMS(Int)= 0.00212067 Iteration 3 RMS(Cart)= 0.00013150 RMS(Int)= 0.00211543 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00211543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86350 -0.00191 -0.00012 -0.01065 -0.00986 2.85364 R2 2.61534 -0.02623 -0.00440 -0.06817 -0.07039 2.54495 R3 2.06613 -0.00514 -0.00011 -0.01065 -0.01075 2.05538 R4 2.94468 -0.00040 -0.00076 0.00149 0.00045 2.94513 R5 2.10105 -0.00182 0.00092 -0.00584 -0.00492 2.09613 R6 2.94969 -0.00807 -0.00059 -0.01546 -0.01654 2.93315 R7 2.86250 -0.00164 -0.00005 -0.01006 -0.00919 2.85331 R8 2.94538 -0.00094 -0.00086 0.00049 -0.00062 2.94476 R9 2.10083 -0.00183 0.00094 -0.00590 -0.00495 2.09587 R10 2.95345 -0.00832 -0.00091 -0.01455 -0.01592 2.93753 R11 2.06685 -0.00527 -0.00010 -0.01095 -0.01106 2.05579 R12 2.08191 -0.00009 0.00135 -0.00266 -0.00132 2.08060 R13 2.08404 -0.00041 0.00118 -0.00303 -0.00185 2.08219 R14 2.95579 -0.00635 -0.00246 -0.00531 -0.00854 2.94725 R15 2.08186 -0.00009 0.00135 -0.00266 -0.00131 2.08054 R16 2.08408 -0.00043 0.00118 -0.00307 -0.00189 2.08218 R17 2.10349 -0.00191 0.00046 -0.00513 -0.00467 2.09882 R18 2.92048 0.01403 -0.00221 0.04968 0.04626 2.96674 R19 2.66874 0.02385 -0.00373 0.05100 0.04733 2.71607 R20 2.10198 -0.00186 0.00051 -0.00509 -0.00458 2.09740 R21 2.68258 0.02159 -0.00338 0.04605 0.04271 2.72529 R22 2.68134 0.03348 0.04260 0.05720 0.09960 2.78094 R23 2.62690 0.04298 0.02569 0.11641 0.14200 2.76890 R24 2.02367 0.01694 -0.00124 0.03486 0.03362 2.05729 R25 2.02994 0.01685 -0.00134 0.03482 0.03348 2.06342 A1 1.98360 0.00392 -0.00089 0.02015 0.01841 2.00201 A2 2.04747 0.00114 -0.00370 0.06211 0.04562 2.09309 A3 2.03982 0.00219 -0.00849 0.08204 0.06081 2.10063 A4 1.81669 -0.00202 0.00287 -0.01007 -0.00706 1.80964 A5 1.95314 0.00260 -0.00096 0.01292 0.01123 1.96437 A6 1.96098 -0.00011 -0.00306 0.00435 0.00230 1.96328 A7 1.98084 0.00052 -0.00338 0.01731 0.01388 1.99472 A8 1.86890 0.00132 0.00376 -0.02090 -0.01721 1.85169 A9 1.88277 -0.00226 0.00081 -0.00458 -0.00417 1.87861 A10 1.81488 -0.00173 0.00293 -0.00958 -0.00652 1.80836 A11 1.95393 0.00254 -0.00099 0.01260 0.01086 1.96480 A12 1.95919 -0.00046 -0.00292 0.00356 0.00166 1.96085 A13 1.98108 0.00050 -0.00334 0.01764 0.01424 1.99532 A14 1.87363 0.00120 0.00342 -0.02054 -0.01717 1.85645 A15 1.88082 -0.00202 0.00094 -0.00457 -0.00404 1.87678 A16 1.98529 0.00381 -0.00083 0.01979 0.01806 2.00336 A17 2.04019 0.00236 -0.00846 0.08201 0.06075 2.10094 A18 2.04842 0.00099 -0.00375 0.06189 0.04528 2.09370 A19 1.91388 0.00073 0.00025 0.00460 0.00493 1.91881 A20 1.91624 0.00006 0.00021 -0.00184 -0.00155 1.91470 A21 1.90988 0.00002 -0.00103 0.00622 0.00492 1.91480 A22 1.86202 -0.00012 0.00022 -0.00245 -0.00228 1.85974 A23 1.93757 0.00086 0.00061 -0.00280 -0.00237 1.93520 A24 1.92379 -0.00155 -0.00023 -0.00395 -0.00387 1.91992 A25 1.91059 -0.00024 -0.00113 0.00561 0.00425 1.91484 A26 1.91330 0.00089 0.00026 0.00489 0.00523 1.91852 A27 1.91660 0.00002 0.00022 -0.00201 -0.00171 1.91489 A28 1.93768 0.00090 0.00063 -0.00256 -0.00211 1.93556 A29 1.92332 -0.00141 -0.00019 -0.00377 -0.00365 1.91967 A30 1.86188 -0.00016 0.00023 -0.00238 -0.00219 1.85969 A31 1.90433 0.00329 0.00141 0.01019 0.01149 1.91582 A32 1.91298 -0.00236 -0.00090 -0.00165 -0.00277 1.91021 A33 1.98956 -0.00390 -0.00371 -0.01198 -0.01561 1.97395 A34 1.98657 0.00082 -0.00181 0.00877 0.00706 1.99362 A35 1.85460 -0.00232 0.00004 -0.02013 -0.02023 1.83438 A36 1.81617 0.00433 0.00490 0.01405 0.01915 1.83532 A37 1.91861 -0.00336 -0.00136 -0.00244 -0.00390 1.91472 A38 1.90624 0.00360 0.00134 0.01063 0.01186 1.91810 A39 2.00180 -0.00369 -0.00452 -0.01249 -0.01722 1.98458 A40 1.99830 0.00083 -0.00267 0.00895 0.00631 2.00461 A41 1.79482 0.00569 0.00697 0.01707 0.02428 1.81911 A42 1.84382 -0.00318 0.00024 -0.02265 -0.02241 1.82141 A43 1.86866 0.00036 -0.00199 0.00796 0.00562 1.87427 A44 1.88605 -0.00196 0.00090 -0.00599 -0.00570 1.88035 A45 1.80408 -0.00562 -0.01387 0.01058 -0.00437 1.79971 A46 1.83580 0.00685 0.00540 0.01797 0.02338 1.85918 A47 1.87073 0.00442 0.00430 0.01517 0.02002 1.89075 A48 1.87003 0.00354 0.00287 0.00570 0.00844 1.87846 A49 1.94214 -0.00088 0.00020 -0.00390 -0.00346 1.93868 A50 2.11391 -0.00785 -0.00128 -0.03693 -0.03817 2.07574 D1 -1.06384 0.00075 0.00003 0.01203 0.01145 -1.05240 D2 3.07343 -0.00004 0.00285 -0.00976 -0.00724 3.06620 D3 0.95215 0.00109 0.00461 -0.01638 -0.01175 0.94040 D4 1.40407 0.01153 -0.01844 0.26767 0.24976 1.65383 D5 -0.74184 0.01075 -0.01561 0.24588 0.23108 -0.51076 D6 -2.86312 0.01187 -0.01386 0.23926 0.22656 -2.63655 D7 -0.00183 0.00014 0.00012 -0.00048 -0.00037 -0.00220 D8 2.47371 0.01035 -0.01596 0.24715 0.23384 2.70755 D9 -2.47286 -0.01016 0.01610 -0.24695 -0.23353 -2.70639 D10 0.00268 0.00005 0.00001 0.00067 0.00068 0.00336 D11 -3.13965 -0.00181 0.00018 -0.01723 -0.01630 3.12724 D12 -1.09919 -0.00150 0.00072 -0.01859 -0.01708 -1.11628 D13 1.01439 -0.00336 -0.00007 -0.02069 -0.01972 0.99467 D14 -1.01199 0.00033 -0.00105 0.00172 0.00073 -1.01126 D15 1.02847 0.00064 -0.00050 0.00036 -0.00006 1.02842 D16 -3.14113 -0.00122 -0.00130 -0.00174 -0.00270 3.13936 D17 1.06367 -0.00129 0.00037 -0.00765 -0.00785 1.05582 D18 3.10413 -0.00098 0.00092 -0.00901 -0.00864 3.09550 D19 -1.06547 -0.00285 0.00012 -0.01111 -0.01128 -1.07674 D20 -0.91021 0.00249 -0.00467 0.02863 0.02332 -0.88689 D21 -3.11632 0.00124 -0.00127 0.01142 0.00953 -3.10679 D22 1.10155 0.00512 0.00037 0.04080 0.04063 1.14218 D23 1.07397 0.00078 -0.00068 0.00660 0.00614 1.08012 D24 -1.13214 -0.00047 0.00271 -0.01060 -0.00765 -1.13978 D25 3.08573 0.00341 0.00435 0.01877 0.02345 3.10918 D26 -3.07119 0.00087 -0.00205 0.01260 0.01050 -3.06070 D27 1.00588 -0.00038 0.00134 -0.00460 -0.00329 1.00259 D28 -1.05944 0.00350 0.00298 0.02477 0.02781 -1.03163 D29 1.06602 -0.00067 -0.00013 -0.01086 -0.01038 1.05564 D30 -1.40619 -0.01148 0.01840 -0.26775 -0.24985 -1.65604 D31 -3.07170 0.00024 -0.00289 0.01143 0.00886 -3.06283 D32 0.73928 -0.01057 0.01565 -0.24546 -0.23061 0.50867 D33 -0.95367 -0.00087 -0.00439 0.01719 0.01275 -0.94093 D34 2.85730 -0.01169 0.01414 -0.23970 -0.22672 2.63058 D35 -1.01548 0.00349 0.00007 0.02123 0.02026 -0.99522 D36 3.13836 0.00195 -0.00016 0.01767 0.01676 -3.12807 D37 1.09820 0.00161 -0.00072 0.01886 0.01736 1.11556 D38 3.14015 0.00125 0.00128 0.00221 0.00314 -3.13990 D39 1.01080 -0.00029 0.00105 -0.00135 -0.00036 1.01043 D40 -1.02936 -0.00063 0.00048 -0.00016 0.00024 -1.02912 D41 1.06362 0.00266 -0.00009 0.01111 0.01132 1.07493 D42 -1.06573 0.00112 -0.00032 0.00755 0.00781 -1.05792 D43 -3.10589 0.00078 -0.00089 0.00874 0.00841 -3.09747 D44 3.10757 -0.00110 0.00162 -0.01031 -0.00805 3.09953 D45 0.92152 -0.00278 0.00354 -0.02717 -0.02299 0.89853 D46 -1.10577 -0.00423 0.00029 -0.03634 -0.03553 -1.14130 D47 1.12372 0.00052 -0.00230 0.01132 0.00879 1.13252 D48 -1.06233 -0.00116 -0.00038 -0.00554 -0.00615 -1.06848 D49 -3.08962 -0.00261 -0.00363 -0.01471 -0.01870 -3.10832 D50 -1.01619 0.00039 -0.00085 0.00474 0.00395 -1.01224 D51 3.08094 -0.00129 0.00108 -0.01212 -0.01100 3.06994 D52 1.05365 -0.00275 -0.00218 -0.02129 -0.02354 1.03011 D53 0.00086 -0.00010 0.00004 -0.00055 -0.00051 0.00035 D54 2.11552 0.00145 0.00002 0.00764 0.00750 2.12302 D55 -2.10874 0.00092 0.00059 0.00073 0.00120 -2.10754 D56 -2.11400 -0.00158 0.00002 -0.00861 -0.00842 -2.12242 D57 0.00066 -0.00004 0.00001 -0.00042 -0.00041 0.00025 D58 2.05958 -0.00057 0.00057 -0.00733 -0.00671 2.05287 D59 2.10987 -0.00099 -0.00050 -0.00134 -0.00173 2.10814 D60 -2.05866 0.00056 -0.00051 0.00685 0.00628 -2.05238 D61 0.00026 0.00003 0.00005 -0.00007 -0.00001 0.00025 D62 -0.00760 0.00009 0.00069 -0.00122 -0.00051 -0.00811 D63 2.14553 0.00282 -0.00047 0.01748 0.01682 2.16235 D64 -2.14692 0.00284 0.00273 0.00487 0.00775 -2.13916 D65 -2.14546 -0.00299 0.00077 -0.01940 -0.01843 -2.16389 D66 0.00766 -0.00026 -0.00039 -0.00070 -0.00110 0.00656 D67 1.99840 -0.00024 0.00281 -0.01332 -0.01017 1.98824 D68 2.12675 -0.00324 -0.00135 -0.00810 -0.00935 2.11739 D69 -2.00332 -0.00051 -0.00251 0.01060 0.00798 -1.99534 D70 -0.01257 -0.00049 0.00069 -0.00202 -0.00109 -0.01367 D71 1.70116 -0.00176 -0.00360 0.02807 0.02480 1.72596 D72 -2.48404 -0.00157 -0.00398 0.01985 0.01654 -2.46750 D73 -0.38182 0.00040 -0.00357 0.02737 0.02429 -0.35753 D74 -1.66845 0.00066 0.00518 -0.03850 -0.03338 -1.70183 D75 0.41391 -0.00162 0.00552 -0.03677 -0.03141 0.38249 D76 2.51453 0.00057 0.00596 -0.02860 -0.02312 2.49141 D77 0.64586 -0.00530 0.00034 -0.05473 -0.05427 0.59159 D78 2.60476 -0.00108 -0.00041 -0.03773 -0.03798 2.56678 D79 -1.40731 -0.00355 0.00494 -0.06185 -0.05691 -1.46422 D80 -0.66073 0.00563 -0.00017 0.05743 0.05706 -0.60367 D81 -2.59447 -0.00093 -0.00122 0.03091 0.02973 -2.56474 D82 1.34178 0.00735 -0.00214 0.07900 0.07641 1.41818 Item Value Threshold Converged? Maximum Force 0.042982 0.000450 NO RMS Force 0.006881 0.000300 NO Maximum Displacement 0.254970 0.001800 NO RMS Displacement 0.047148 0.001200 NO Predicted change in Energy=-3.173906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.164000 0.289987 -0.256854 2 6 0 -1.674836 0.160539 -0.042432 3 6 0 -2.573318 2.611757 -0.014385 4 6 0 -3.626741 1.554653 -0.243839 5 1 0 -3.704888 -0.487783 -0.791194 6 1 0 -4.547188 1.809011 -0.764957 7 6 0 -1.060346 0.959356 -1.231217 8 1 0 0.038609 0.943710 -1.165930 9 1 0 -1.325291 0.471532 -2.183007 10 6 0 -1.597365 2.423507 -1.214541 11 1 0 -0.768899 3.144895 -1.141124 12 1 0 -2.122039 2.643029 -2.158250 13 1 0 -3.003600 3.630568 0.069043 14 1 0 -1.343861 -0.896513 0.016524 15 6 0 -1.741591 2.347937 1.272090 16 1 0 -0.953822 3.123953 1.375819 17 6 0 -1.196663 0.875787 1.249449 18 1 0 -0.094725 0.784682 1.345902 19 8 0 -2.520574 2.441808 2.476313 20 8 0 -1.711568 0.288565 2.461835 21 6 0 -2.878538 1.071631 2.876452 22 1 0 -2.910213 1.065151 3.964644 23 1 0 -3.769519 0.773126 2.320285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510081 0.000000 3 C 2.407969 2.610848 0.000000 4 C 1.346729 2.407084 1.509907 0.000000 5 H 1.087661 2.258778 3.389843 2.115951 0.000000 6 H 2.116320 3.389676 2.259186 1.087880 2.446511 7 C 2.413048 1.558498 2.549547 2.813481 3.046545 8 H 3.392710 2.193513 3.306145 3.828615 4.025341 9 H 2.669059 2.191109 3.292575 3.198468 2.918889 10 C 2.814856 2.549679 1.558299 2.411542 3.618906 11 H 3.830006 3.306694 2.193104 3.391350 4.683891 12 H 3.199656 3.292329 2.191070 2.667144 3.765135 13 H 3.360270 3.717411 1.109089 2.189891 4.265282 14 H 2.189846 1.109225 3.717591 3.359695 2.528620 15 C 2.931906 2.552868 1.554474 2.545807 4.019077 16 H 3.947388 3.363498 2.194944 3.497212 5.030800 17 C 2.546081 1.552156 2.550696 2.931903 3.509237 18 H 3.497714 2.194033 3.366305 3.949086 4.384020 19 O 3.537589 3.501934 2.497047 3.067553 4.545515 20 O 3.082341 2.507806 3.503070 3.548456 3.893358 21 C 3.241922 3.286164 3.289694 3.244894 4.070166 22 H 4.299573 4.289655 4.282308 4.297017 5.065679 23 H 2.691044 3.216425 3.203458 2.684381 3.357881 6 7 8 9 10 6 H 0.000000 7 C 3.619029 0.000000 8 H 4.683914 1.101004 0.000000 9 H 3.765678 1.101849 1.765678 0.000000 10 C 3.046504 1.559616 2.206483 2.195941 0.000000 11 H 4.025116 2.206726 2.344760 2.922664 1.100976 12 H 2.918595 2.195754 2.922461 2.313183 1.101844 13 H 2.529089 3.549969 4.242569 4.227051 2.254347 14 H 4.265193 2.254216 2.587632 2.590334 3.549974 15 C 3.508757 2.942583 3.329400 3.953719 2.491956 16 H 4.384549 3.390201 3.492687 4.454051 2.759481 17 C 4.019298 2.485814 2.713774 3.458572 2.937218 18 H 5.032832 2.757622 2.520391 3.750408 3.391098 19 O 3.874716 4.251554 4.696770 5.198072 3.804609 20 O 4.556827 3.809551 4.080810 4.664466 4.252853 21 C 4.072834 4.493481 4.986678 5.326427 4.495019 22 H 5.059855 5.516355 5.918876 6.376361 5.512953 23 H 3.346123 4.470734 5.165716 5.132723 4.465087 11 12 13 14 15 11 H 0.000000 12 H 1.765617 0.000000 13 H 2.587329 2.590988 0.000000 14 H 4.243078 4.226531 4.822028 0.000000 15 C 2.721190 3.463965 2.164516 3.501584 0.000000 16 H 2.523814 3.753087 2.483125 4.261920 1.110649 17 C 3.323654 3.948656 3.499600 2.163982 1.569932 18 H 3.494340 4.454496 4.265089 2.480727 2.271867 19 O 4.080263 4.656017 2.727895 4.310407 1.437282 20 O 4.693459 5.201651 4.308570 2.742109 2.378530 21 C 4.988980 5.328209 3.800703 3.795789 2.344266 22 H 5.914341 6.371872 4.665382 4.678594 3.203289 23 H 5.158523 5.125232 3.717485 3.738827 2.773307 16 17 18 19 20 16 H 0.000000 17 C 2.264772 0.000000 18 H 2.492214 1.109897 0.000000 19 O 2.032516 2.389636 3.147799 0.000000 20 O 3.129383 1.442163 2.026233 2.300252 0.000000 21 C 3.188802 2.348232 3.189755 1.471610 1.465236 22 H 3.842935 3.216271 3.855314 2.064493 2.073228 23 H 3.787684 2.788694 3.801798 2.090146 2.118961 21 22 23 21 C 0.000000 22 H 1.088672 0.000000 23 H 1.091914 1.878191 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728760 -0.660192 1.453057 2 6 0 -0.693578 -1.304866 0.087956 3 6 0 -0.691225 1.305864 0.063263 4 6 0 -0.729089 0.686471 1.439758 5 1 0 -1.147756 -1.201664 2.298193 6 1 0 -1.145541 1.244740 2.275453 7 6 0 -1.992022 -0.784431 -0.599144 8 1 0 -2.062603 -1.186233 -1.621780 9 1 0 -2.874955 -1.155545 -0.054373 10 6 0 -1.990650 0.775118 -0.613566 11 1 0 -2.060782 1.158428 -1.643277 12 1 0 -2.872860 1.157541 -0.075497 13 1 0 -0.612099 2.411643 0.095988 14 1 0 -0.617204 -2.410169 0.141355 15 6 0 0.495008 0.776599 -0.790622 16 1 0 0.456901 1.225640 -1.805734 17 6 0 0.487193 -0.793276 -0.779939 18 1 0 0.451329 -1.266467 -1.783272 19 8 0 1.779328 1.149581 -0.264136 20 8 0 1.784879 -1.150663 -0.262135 21 6 0 2.296532 -0.002712 0.491083 22 1 0 3.378920 0.011723 0.375175 23 1 0 1.872544 0.027572 1.496862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0161579 1.1544199 1.0512698 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.1520018776 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.001708 -0.008046 0.000200 Ang= 0.94 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) = -0.980841109628E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9974 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 0.000900465 0.006038645 -0.017766712 2 6 -0.002990194 -0.003642158 0.008468038 3 6 -0.004366285 0.000546235 0.008511301 4 6 0.003944238 -0.003701477 -0.017557305 5 1 0.000575827 -0.006834326 0.014678700 6 1 -0.003713046 0.005270522 0.014755568 7 6 0.001161614 0.004617805 0.002163643 8 1 0.000523601 0.000636743 -0.000557002 9 1 0.000208407 -0.000467947 -0.000417595 10 6 0.003943800 -0.002772860 0.002331479 11 1 0.000835396 -0.000163160 -0.000545543 12 1 -0.000155487 0.000525250 -0.000407105 13 1 0.000200913 -0.000308496 -0.004583754 14 1 -0.000117117 0.000457881 -0.004532450 15 6 0.004371342 -0.003996649 -0.004957356 16 1 -0.001180987 -0.002275645 0.003177626 17 6 -0.001920435 0.006174368 0.000121879 18 1 -0.001974966 0.001594566 0.002725066 19 8 -0.004863379 -0.013733617 0.001719219 20 8 -0.014761307 0.005067867 0.000945287 21 6 0.020466737 0.011431047 -0.010574709 22 1 -0.000047378 -0.001412443 0.001466156 23 1 -0.001041761 -0.003052154 0.000835571 ------------------------------------------------------------------- Cartesian Forces: Max 0.020466737 RMS 0.006332762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155757 RMS 0.002706348 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.46D-02 DEPred=-3.17D-02 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-01 DXNew= 1.4270D+00 2.2043D+00 Trust test= 7.74D-01 RLast= 7.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00593 0.00810 0.00889 0.01230 Eigenvalues --- 0.01283 0.02113 0.02844 0.03318 0.03727 Eigenvalues --- 0.04216 0.04532 0.04666 0.04884 0.04960 Eigenvalues --- 0.05067 0.05125 0.05566 0.06771 0.07237 Eigenvalues --- 0.07643 0.07898 0.07913 0.07941 0.08402 Eigenvalues --- 0.08498 0.08804 0.09196 0.09786 0.09961 Eigenvalues --- 0.10691 0.11335 0.11701 0.12482 0.13091 Eigenvalues --- 0.14673 0.17419 0.18365 0.20165 0.22534 Eigenvalues --- 0.25904 0.26768 0.27338 0.27578 0.28348 Eigenvalues --- 0.29574 0.29786 0.31128 0.31351 0.31461 Eigenvalues --- 0.31503 0.31553 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31856 0.37224 0.37345 Eigenvalues --- 0.37648 0.39780 0.45226 RFO step: Lambda=-1.98434171D-02 EMin= 4.92550892D-03 Quartic linear search produced a step of 0.34131. Iteration 1 RMS(Cart)= 0.04661057 RMS(Int)= 0.01958086 Iteration 2 RMS(Cart)= 0.01614904 RMS(Int)= 0.00365903 Iteration 3 RMS(Cart)= 0.00057070 RMS(Int)= 0.00360378 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00360378 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00360378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85364 -0.00031 -0.00337 0.00040 -0.00133 2.85231 R2 2.54495 0.00180 -0.02402 0.02528 0.00511 2.55006 R3 2.05538 -0.00261 -0.00367 -0.00567 -0.00934 2.04605 R4 2.94513 0.00186 0.00015 0.00501 0.00440 2.94953 R5 2.09613 -0.00071 -0.00168 -0.00124 -0.00292 2.09321 R6 2.93315 -0.00222 -0.00564 -0.00289 -0.00909 2.92406 R7 2.85331 -0.00010 -0.00314 0.00075 -0.00080 2.85251 R8 2.94476 0.00154 -0.00021 0.00450 0.00350 2.94826 R9 2.09587 -0.00071 -0.00169 -0.00121 -0.00290 2.09297 R10 2.93753 -0.00267 -0.00543 -0.00449 -0.01043 2.92710 R11 2.05579 -0.00269 -0.00377 -0.00588 -0.00966 2.04614 R12 2.08060 0.00048 -0.00045 0.00202 0.00157 2.08217 R13 2.08219 0.00052 -0.00063 0.00227 0.00164 2.08383 R14 2.94725 -0.00151 -0.00292 -0.00611 -0.01133 2.93592 R15 2.08054 0.00049 -0.00045 0.00204 0.00159 2.08213 R16 2.08218 0.00053 -0.00065 0.00231 0.00167 2.08385 R17 2.09882 -0.00213 -0.00159 -0.00598 -0.00757 2.09125 R18 2.96674 -0.01003 0.01579 -0.04159 -0.02771 2.93903 R19 2.71607 -0.00200 0.01615 -0.01562 0.00041 2.71648 R20 2.09740 -0.00185 -0.00156 -0.00507 -0.00663 2.09077 R21 2.72529 -0.00291 0.01458 -0.01724 -0.00273 2.72257 R22 2.78094 -0.01326 0.03399 -0.08232 -0.04805 2.73289 R23 2.76890 -0.01516 0.04847 -0.10326 -0.05450 2.71440 R24 2.05729 0.00148 0.01148 -0.00322 0.00826 2.06555 R25 2.06342 0.00126 0.01143 -0.00384 0.00758 2.07100 A1 2.00201 -0.00088 0.00628 -0.00490 -0.00048 2.00153 A2 2.09309 -0.00219 0.01557 0.01311 0.00662 2.09971 A3 2.10063 0.00548 0.02076 0.06938 0.06957 2.17020 A4 1.80964 0.00280 -0.00241 0.02499 0.02394 1.83358 A5 1.96437 -0.00105 0.00383 -0.00740 -0.00486 1.95951 A6 1.96328 -0.00117 0.00079 -0.02179 -0.02011 1.94317 A7 1.99472 -0.00027 0.00474 -0.00982 -0.00578 1.98894 A8 1.85169 -0.00188 -0.00587 -0.00403 -0.00996 1.84172 A9 1.87861 0.00144 -0.00142 0.01668 0.01521 1.89382 A10 1.80836 0.00295 -0.00223 0.02619 0.02527 1.83363 A11 1.96480 -0.00114 0.00371 -0.00743 -0.00498 1.95982 A12 1.96085 -0.00126 0.00057 -0.02121 -0.01977 1.94108 A13 1.99532 -0.00023 0.00486 -0.00970 -0.00553 1.98978 A14 1.85645 -0.00202 -0.00586 -0.00671 -0.01257 1.84388 A15 1.87678 0.00154 -0.00138 0.01730 0.01585 1.89263 A16 2.00336 -0.00090 0.00616 -0.00583 -0.00129 2.00207 A17 2.10094 0.00556 0.02073 0.06863 0.06911 2.17004 A18 2.09370 -0.00231 0.01545 0.01218 0.00593 2.09963 A19 1.91881 0.00076 0.00168 0.00534 0.00712 1.92593 A20 1.91470 -0.00008 -0.00053 -0.00139 -0.00187 1.91283 A21 1.91480 -0.00039 0.00168 0.00022 0.00169 1.91650 A22 1.85974 -0.00022 -0.00078 -0.00113 -0.00195 1.85779 A23 1.93520 -0.00045 -0.00081 -0.00426 -0.00517 1.93003 A24 1.91992 0.00040 -0.00132 0.00121 0.00009 1.92001 A25 1.91484 -0.00055 0.00145 0.00008 0.00130 1.91614 A26 1.91852 0.00084 0.00178 0.00547 0.00732 1.92584 A27 1.91489 -0.00007 -0.00058 -0.00148 -0.00197 1.91291 A28 1.93556 -0.00039 -0.00072 -0.00457 -0.00535 1.93021 A29 1.91967 0.00042 -0.00125 0.00147 0.00040 1.92007 A30 1.85969 -0.00024 -0.00075 -0.00097 -0.00177 1.85792 A31 1.91582 0.00129 0.00392 0.01934 0.02316 1.93897 A32 1.91021 0.00186 -0.00095 0.00907 0.00777 1.91797 A33 1.97395 -0.00115 -0.00533 -0.00834 -0.01310 1.96086 A34 1.99362 -0.00087 0.00241 -0.00454 -0.00267 1.99095 A35 1.83438 0.00028 -0.00690 -0.00217 -0.00901 1.82536 A36 1.83532 -0.00170 0.00654 -0.01594 -0.00943 1.82589 A37 1.91472 0.00127 -0.00133 0.00613 0.00455 1.91927 A38 1.91810 0.00147 0.00405 0.01667 0.02067 1.93878 A39 1.98458 -0.00166 -0.00588 -0.01251 -0.01799 1.96659 A40 2.00461 -0.00134 0.00215 -0.01124 -0.00944 1.99516 A41 1.81911 -0.00016 0.00829 -0.00325 0.00512 1.82423 A42 1.82141 0.00013 -0.00765 0.00179 -0.00569 1.81572 A43 1.87427 -0.00063 0.00192 0.00707 0.00824 1.88252 A44 1.88035 -0.00072 -0.00195 0.00567 0.00281 1.88316 A45 1.79971 0.00352 -0.00149 0.02604 0.02421 1.82392 A46 1.85918 0.00033 0.00798 0.00365 0.01158 1.87076 A47 1.89075 0.00194 0.00683 0.01902 0.02587 1.91663 A48 1.87846 -0.00197 0.00288 -0.01504 -0.01238 1.86608 A49 1.93868 -0.00199 -0.00118 -0.01579 -0.01753 1.92115 A50 2.07574 -0.00100 -0.01303 -0.01111 -0.02467 2.05107 D1 -1.05240 0.00085 0.00391 0.01305 0.01695 -1.03544 D2 3.06620 -0.00007 -0.00247 0.01271 0.01083 3.07703 D3 0.94040 -0.00031 -0.00401 0.01254 0.00931 0.94971 D4 1.65383 0.00793 0.08525 0.21235 0.29518 1.94902 D5 -0.51076 0.00700 0.07887 0.21201 0.28907 -0.22169 D6 -2.63655 0.00677 0.07733 0.21183 0.28754 -2.34901 D7 -0.00220 0.00012 -0.00013 0.00206 0.00193 -0.00027 D8 2.70755 0.00504 0.07981 0.18322 0.27155 2.97910 D9 -2.70639 -0.00491 -0.07971 -0.18282 -0.27110 -2.97749 D10 0.00336 0.00002 0.00023 -0.00166 -0.00149 0.00187 D11 3.12724 -0.00065 -0.00556 -0.01027 -0.01495 3.11229 D12 -1.11628 -0.00052 -0.00583 -0.00933 -0.01425 -1.13053 D13 0.99467 -0.00033 -0.00673 -0.00857 -0.01426 0.98041 D14 -1.01126 -0.00017 0.00025 -0.00781 -0.00767 -1.01892 D15 1.02842 -0.00003 -0.00002 -0.00688 -0.00697 1.02144 D16 3.13936 0.00015 -0.00092 -0.00612 -0.00698 3.13238 D17 1.05582 0.00020 -0.00268 0.00452 0.00120 1.05702 D18 3.09550 0.00033 -0.00295 0.00545 0.00189 3.09738 D19 -1.07674 0.00052 -0.00385 0.00621 0.00189 -1.07486 D20 -0.88689 -0.00109 0.00796 -0.02106 -0.01485 -0.90174 D21 -3.10679 -0.00136 0.00325 -0.02312 -0.02126 -3.12805 D22 1.14218 -0.00147 0.01387 -0.02876 -0.01650 1.12567 D23 1.08012 0.00058 0.00210 -0.00429 -0.00180 1.07832 D24 -1.13978 0.00032 -0.00261 -0.00635 -0.00821 -1.14800 D25 3.10918 0.00021 0.00800 -0.01199 -0.00345 3.10573 D26 -3.06070 -0.00001 0.00358 -0.00905 -0.00602 -3.06672 D27 1.00259 -0.00028 -0.00112 -0.01111 -0.01244 0.99015 D28 -1.03163 -0.00039 0.00949 -0.01675 -0.00768 -1.03931 D29 1.05564 -0.00086 -0.00354 -0.01571 -0.01925 1.03638 D30 -1.65604 -0.00787 -0.08528 -0.21117 -0.29407 -1.95011 D31 -3.06283 0.00017 0.00303 -0.01443 -0.01199 -3.07483 D32 0.50867 -0.00684 -0.07871 -0.20989 -0.28681 0.22187 D33 -0.94093 0.00042 0.00435 -0.01294 -0.00942 -0.95035 D34 2.63058 -0.00659 -0.07738 -0.20841 -0.28423 2.34635 D35 -0.99522 0.00043 0.00691 0.00881 0.01473 -0.98049 D36 -3.12807 0.00072 0.00572 0.01089 0.01578 -3.11229 D37 1.11556 0.00056 0.00592 0.00974 0.01480 1.13036 D38 -3.13990 -0.00008 0.00107 0.00547 0.00650 -3.13339 D39 1.01043 0.00022 -0.00012 0.00755 0.00755 1.01798 D40 -1.02912 0.00006 0.00008 0.00640 0.00657 -1.02255 D41 1.07493 -0.00050 0.00386 -0.00586 -0.00152 1.07342 D42 -1.05792 -0.00020 0.00267 -0.00377 -0.00047 -1.05839 D43 -3.09747 -0.00037 0.00287 -0.00492 -0.00145 -3.09892 D44 3.09953 0.00176 -0.00275 0.02899 0.02770 3.12723 D45 0.89853 0.00065 -0.00785 0.01488 0.00874 0.90727 D46 -1.14130 0.00225 -0.01213 0.03390 0.02340 -1.11791 D47 1.13252 0.00002 0.00300 0.01211 0.01441 1.14693 D48 -1.06848 -0.00109 -0.00210 -0.00200 -0.00456 -1.07304 D49 -3.10832 0.00051 -0.00638 0.01702 0.01011 -3.09821 D50 -1.01224 0.00058 0.00135 0.01784 0.01943 -0.99281 D51 3.06994 -0.00053 -0.00375 0.00372 0.00047 3.07041 D52 1.03011 0.00107 -0.00804 0.02275 0.01513 1.04524 D53 0.00035 -0.00004 -0.00017 -0.00009 -0.00024 0.00011 D54 2.12302 0.00039 0.00256 0.00383 0.00630 2.12932 D55 -2.10754 0.00013 0.00041 0.00075 0.00112 -2.10642 D56 -2.12242 -0.00044 -0.00287 -0.00415 -0.00690 -2.12932 D57 0.00025 -0.00001 -0.00014 -0.00023 -0.00037 -0.00012 D58 2.05287 -0.00027 -0.00229 -0.00330 -0.00554 2.04733 D59 2.10814 -0.00014 -0.00059 -0.00091 -0.00142 2.10672 D60 -2.05238 0.00029 0.00214 0.00302 0.00512 -2.04726 D61 0.00025 0.00002 0.00000 -0.00006 -0.00006 0.00019 D62 -0.00811 0.00023 -0.00017 0.00429 0.00415 -0.00396 D63 2.16235 0.00221 0.00574 0.02301 0.02830 2.19065 D64 -2.13916 0.00162 0.00265 0.01779 0.02011 -2.11906 D65 -2.16389 -0.00229 -0.00629 -0.02484 -0.03066 -2.19454 D66 0.00656 -0.00031 -0.00038 -0.00612 -0.00650 0.00006 D67 1.98824 -0.00090 -0.00347 -0.01135 -0.01470 1.97354 D68 2.11739 -0.00113 -0.00319 -0.01005 -0.01275 2.10464 D69 -1.99534 0.00085 0.00272 0.00868 0.01141 -1.98393 D70 -0.01367 0.00026 -0.00037 0.00345 0.00321 -0.01046 D71 1.72596 0.00127 0.00846 0.01401 0.02245 1.74841 D72 -2.46750 0.00239 0.00564 0.03159 0.03764 -2.42986 D73 -0.35753 0.00072 0.00829 0.01778 0.02604 -0.33149 D74 -1.70183 -0.00142 -0.01139 -0.01909 -0.03029 -1.73212 D75 0.38249 -0.00087 -0.01072 -0.02047 -0.03115 0.35134 D76 2.49141 -0.00239 -0.00789 -0.03377 -0.04203 2.44937 D77 0.59159 0.00043 -0.01852 -0.01871 -0.03737 0.55422 D78 2.56678 -0.00014 -0.01296 -0.02302 -0.03608 2.53071 D79 -1.46422 0.00010 -0.01942 -0.02197 -0.04169 -1.50591 D80 -0.60367 -0.00011 0.01948 0.02282 0.04227 -0.56140 D81 -2.56474 -0.00127 0.01015 0.01306 0.02354 -2.54120 D82 1.41818 0.00316 0.02608 0.05194 0.07746 1.49564 Item Value Threshold Converged? Maximum Force 0.015156 0.000450 NO RMS Force 0.002706 0.000300 NO Maximum Displacement 0.443273 0.001800 NO RMS Displacement 0.061409 0.001200 NO Predicted change in Energy=-1.458401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156750 0.295204 -0.272368 2 6 0 -1.666791 0.166613 -0.068130 3 6 0 -2.562628 2.618652 -0.046310 4 6 0 -3.619658 1.562706 -0.261258 5 1 0 -3.745715 -0.567700 -0.556623 6 1 0 -4.628257 1.846923 -0.533910 7 6 0 -1.025736 0.974613 -1.239607 8 1 0 0.072926 0.963008 -1.156862 9 1 0 -1.271550 0.491678 -2.199990 10 6 0 -1.559077 2.433762 -1.226469 11 1 0 -0.726519 3.149898 -1.137056 12 1 0 -2.064130 2.659553 -2.180378 13 1 0 -2.993701 3.636492 0.023338 14 1 0 -1.339496 -0.890460 -0.018840 15 6 0 -1.748089 2.342353 1.241887 16 1 0 -0.964236 3.109417 1.389696 17 6 0 -1.212121 0.882441 1.226143 18 1 0 -0.117718 0.797427 1.364531 19 8 0 -2.557539 2.418831 2.427360 20 8 0 -1.762216 0.282848 2.415075 21 6 0 -2.893020 1.068943 2.823208 22 1 0 -2.916477 1.049161 3.915820 23 1 0 -3.792479 0.738527 2.291370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509379 0.000000 3 C 2.408837 2.610651 0.000000 4 C 1.349433 2.408332 1.509483 0.000000 5 H 1.082720 2.258265 3.436998 2.154474 0.000000 6 H 2.154430 3.436665 2.258349 1.082769 2.570953 7 C 2.436877 1.560825 2.547324 2.833982 3.200544 8 H 3.414542 2.201408 3.304637 3.846677 4.157568 9 H 2.703388 2.192421 3.290781 3.227909 3.153478 10 C 2.834836 2.548198 1.560152 2.436466 3.773440 11 H 3.847465 3.305557 2.200737 3.414155 4.824208 12 H 3.228694 3.291538 2.191898 2.702918 3.984905 13 H 3.358308 3.716062 1.107552 2.184813 4.310117 14 H 2.184602 1.107680 3.716272 3.357965 2.486619 15 C 2.910003 2.540984 1.548957 2.523899 3.961509 16 H 3.935654 3.358412 2.204047 3.488443 5.004595 17 C 2.524275 1.547345 2.541149 2.910559 3.420565 18 H 3.488177 2.202287 3.359303 3.936041 4.326287 19 O 3.486743 3.477554 2.481733 3.014915 4.385805 20 O 3.027743 2.487754 3.486411 3.500127 3.672695 21 C 3.201690 3.267670 3.277941 3.207138 3.850838 22 H 4.262289 4.267606 4.276329 4.266869 4.827486 23 H 2.678328 3.226898 3.242245 2.687944 3.133605 6 7 8 9 10 6 H 0.000000 7 C 3.773207 0.000000 8 H 4.823950 1.101835 0.000000 9 H 3.984971 1.102717 1.765753 0.000000 10 C 3.200606 1.553621 2.198043 2.191370 0.000000 11 H 4.157534 2.198161 2.328517 2.914279 1.101816 12 H 3.153724 2.191423 2.914251 2.308300 1.102725 13 H 2.486937 3.543094 4.236105 4.218868 2.250938 14 H 4.309815 2.251047 2.593332 2.583087 3.543590 15 C 3.419689 2.924093 3.312504 3.936827 2.477269 16 H 4.326569 3.387389 3.488227 4.453408 2.766706 17 C 3.962069 2.474502 2.708606 3.448857 2.922717 18 H 5.005045 2.763589 2.534005 3.759071 3.386500 19 O 3.658424 4.228337 4.678185 5.174945 3.787824 20 O 4.399663 3.791786 4.072971 4.645771 4.234210 21 C 3.858308 4.472373 4.964777 5.309889 4.476831 22 H 4.833912 5.491711 5.888638 6.357649 5.495706 23 H 3.147899 4.492038 5.184790 5.156387 4.498566 11 12 13 14 15 11 H 0.000000 12 H 1.765832 0.000000 13 H 2.592952 2.583578 0.000000 14 H 4.236819 4.218997 4.819903 0.000000 15 C 2.712029 3.451434 2.170531 3.493917 0.000000 16 H 2.538232 3.762655 2.502693 4.257206 1.106643 17 C 3.310872 3.935534 3.493646 2.170111 1.555266 18 H 3.487505 4.452236 4.257977 2.501083 2.249432 19 O 4.073347 4.640328 2.729882 4.291728 1.437500 20 O 4.680841 5.182477 4.299290 2.734828 2.370260 21 C 4.970693 5.315353 3.800226 3.785490 2.330884 22 H 5.894113 6.362664 4.674576 4.661603 3.191770 23 H 5.193161 5.164694 3.765662 3.742699 2.802357 16 17 18 19 20 16 H 0.000000 17 C 2.246690 0.000000 18 H 2.462219 1.106388 0.000000 19 O 2.022936 2.369297 3.116293 0.000000 20 O 3.110895 1.440721 2.018119 2.279279 0.000000 21 C 3.152570 2.326118 3.147024 1.446182 1.436397 22 H 3.799632 3.188572 3.795457 2.054348 2.042496 23 H 3.799091 2.795294 3.790299 2.089735 2.084447 21 22 23 21 C 0.000000 22 H 1.093042 0.000000 23 H 1.095926 1.871553 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670118 -0.668634 1.462845 2 6 0 -0.693900 -1.305549 0.094636 3 6 0 -0.703758 1.305054 0.082294 4 6 0 -0.675406 0.680773 1.456342 5 1 0 -0.797095 -1.275681 2.350344 6 1 0 -0.805535 1.295230 2.338327 7 6 0 -2.005287 -0.784503 -0.572411 8 1 0 -2.095505 -1.176910 -1.598041 9 1 0 -2.878865 -1.162447 -0.015631 10 6 0 -2.010961 0.769092 -0.579550 11 1 0 -2.103881 1.151568 -1.608665 12 1 0 -2.887177 1.145815 -0.026079 13 1 0 -0.638863 2.410008 0.121494 14 1 0 -0.622579 -2.409814 0.144316 15 6 0 0.456701 0.777015 -0.797352 16 1 0 0.425383 1.224842 -1.808851 17 6 0 0.459450 -0.778240 -0.791933 18 1 0 0.429865 -1.237350 -1.798133 19 8 0 1.746263 1.143842 -0.278823 20 8 0 1.759124 -1.135397 -0.283048 21 6 0 2.283612 -0.000276 0.423810 22 1 0 3.365010 0.001657 0.264700 23 1 0 1.924144 -0.002878 1.459102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0219844 1.1687812 1.0657576 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.2344149494 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.002328 -0.013469 -0.001268 Ang= -1.57 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) = -0.110851383100 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 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 -0.005660541 0.008173968 -0.005620414 2 6 -0.000243409 -0.000925191 -0.000911294 3 6 -0.000607215 0.000377514 -0.000438143 4 6 0.000785922 -0.009753255 -0.005728184 5 1 0.001987150 -0.000485075 0.005798785 6 1 0.001257665 0.001566824 0.005767019 7 6 0.000340763 0.001115004 0.001728101 8 1 0.000131699 -0.000211224 -0.000103643 9 1 0.000042123 -0.000614091 -0.000030126 10 6 0.001065687 -0.000720638 0.001751027 11 1 -0.000007974 0.000242280 -0.000108159 12 1 -0.000339126 0.000500426 -0.000045735 13 1 0.000463982 0.000369937 -0.003876615 14 1 0.000557633 0.000094987 -0.003852620 15 6 0.002446217 0.001067678 -0.002015096 16 1 -0.000063113 0.000177352 0.001610498 17 6 0.002983525 0.000121735 -0.000553109 18 1 0.000417493 0.000182018 0.001318208 19 8 -0.004692570 0.000534915 0.002365298 20 8 0.000307673 -0.005174151 -0.000793652 21 6 0.002120010 0.003651773 0.000849809 22 1 -0.001259973 0.000120224 0.001945182 23 1 -0.002033619 -0.000413010 0.000942864 ------------------------------------------------------------------- Cartesian Forces: Max 0.009753255 RMS 0.002655500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006596516 RMS 0.001266611 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.28D-02 DEPred=-1.46D-02 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-01 DXNew= 2.4000D+00 2.5142D+00 Trust test= 8.75D-01 RLast= 8.38D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00509 0.00804 0.00816 0.01095 Eigenvalues --- 0.01486 0.02101 0.02793 0.03320 0.03716 Eigenvalues --- 0.04151 0.04497 0.04676 0.04920 0.04990 Eigenvalues --- 0.05063 0.05137 0.05575 0.06893 0.07149 Eigenvalues --- 0.07671 0.07866 0.07929 0.07934 0.08401 Eigenvalues --- 0.08509 0.08845 0.08948 0.09722 0.10087 Eigenvalues --- 0.10803 0.11522 0.11825 0.12375 0.15191 Eigenvalues --- 0.15393 0.17104 0.18301 0.20182 0.22454 Eigenvalues --- 0.25806 0.26824 0.27246 0.27564 0.28083 Eigenvalues --- 0.29622 0.29850 0.30792 0.31369 0.31461 Eigenvalues --- 0.31504 0.31559 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31584 0.31612 0.37230 0.37404 Eigenvalues --- 0.37709 0.41358 0.47584 RFO step: Lambda=-3.17581379D-03 EMin= 4.61253153D-03 Quartic linear search produced a step of 0.46115. Iteration 1 RMS(Cart)= 0.04406548 RMS(Int)= 0.00331805 Iteration 2 RMS(Cart)= 0.00235866 RMS(Int)= 0.00225099 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00225098 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00225098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85231 0.00154 -0.00061 0.00702 0.00745 2.85977 R2 2.55006 -0.00660 0.00236 -0.03333 -0.02853 2.52153 R3 2.04605 -0.00222 -0.00430 -0.00861 -0.01291 2.03313 R4 2.94953 -0.00097 0.00203 -0.00773 -0.00630 2.94323 R5 2.09321 -0.00010 -0.00135 -0.00015 -0.00150 2.09172 R6 2.92406 0.00226 -0.00419 0.01707 0.01259 2.93665 R7 2.85251 0.00150 -0.00037 0.00650 0.00714 2.85965 R8 2.94826 -0.00078 0.00161 -0.00652 -0.00552 2.94274 R9 2.09297 -0.00008 -0.00134 -0.00010 -0.00144 2.09153 R10 2.92710 0.00196 -0.00481 0.01523 0.01027 2.93738 R11 2.04614 -0.00221 -0.00445 -0.00852 -0.01298 2.03316 R12 2.08217 0.00013 0.00072 -0.00013 0.00059 2.08276 R13 2.08383 0.00029 0.00076 0.00063 0.00139 2.08522 R14 2.93592 -0.00024 -0.00522 -0.00690 -0.01391 2.92201 R15 2.08213 0.00014 0.00073 -0.00006 0.00067 2.08280 R16 2.08385 0.00030 0.00077 0.00068 0.00145 2.08530 R17 2.09125 0.00029 -0.00349 0.00241 -0.00108 2.09017 R18 2.93903 0.00088 -0.01278 0.01851 0.00487 2.94390 R19 2.71648 0.00467 0.00019 0.01559 0.01580 2.73228 R20 2.09077 0.00056 -0.00306 0.00345 0.00039 2.09116 R21 2.72257 0.00317 -0.00126 0.01057 0.00919 2.73175 R22 2.73289 0.00010 -0.02216 -0.01712 -0.03916 2.69372 R23 2.71440 0.00462 -0.02513 0.03773 0.01281 2.72721 R24 2.06555 0.00197 0.00381 0.00564 0.00945 2.07500 R25 2.07100 0.00134 0.00350 0.00341 0.00691 2.07791 A1 2.00153 0.00070 -0.00022 0.00260 0.00102 2.00255 A2 2.09971 -0.00237 0.00305 -0.01591 -0.02521 2.07450 A3 2.17020 0.00185 0.03208 0.01598 0.03585 2.20605 A4 1.83358 0.00107 0.01104 0.01784 0.03019 1.86377 A5 1.95951 0.00022 -0.00224 0.00001 -0.00258 1.95693 A6 1.94317 -0.00136 -0.00927 -0.01731 -0.02668 1.91650 A7 1.98894 -0.00121 -0.00267 -0.02946 -0.03281 1.95613 A8 1.84172 0.00062 -0.00459 0.00769 0.00327 1.84499 A9 1.89382 0.00061 0.00702 0.02026 0.02761 1.92143 A10 1.83363 0.00101 0.01165 0.01751 0.03041 1.86404 A11 1.95982 0.00021 -0.00230 -0.00008 -0.00270 1.95712 A12 1.94108 -0.00128 -0.00912 -0.01701 -0.02619 1.91490 A13 1.98978 -0.00119 -0.00255 -0.02987 -0.03309 1.95669 A14 1.84388 0.00066 -0.00580 0.00838 0.00284 1.84672 A15 1.89263 0.00054 0.00731 0.02017 0.02773 1.92036 A16 2.00207 0.00065 -0.00059 0.00206 0.00028 2.00235 A17 2.17004 0.00186 0.03187 0.01609 0.03598 2.20602 A18 2.09963 -0.00234 0.00273 -0.01551 -0.02489 2.07474 A19 1.92593 0.00006 0.00328 -0.00071 0.00264 1.92857 A20 1.91283 -0.00027 -0.00086 -0.00589 -0.00671 1.90612 A21 1.91650 -0.00022 0.00078 -0.00117 -0.00059 1.91591 A22 1.85779 -0.00012 -0.00090 -0.00161 -0.00255 1.85524 A23 1.93003 0.00078 -0.00238 0.00619 0.00397 1.93400 A24 1.92001 -0.00023 0.00004 0.00312 0.00309 1.92310 A25 1.91614 -0.00014 0.00060 -0.00022 0.00018 1.91631 A26 1.92584 0.00005 0.00338 -0.00036 0.00304 1.92889 A27 1.91291 -0.00028 -0.00091 -0.00606 -0.00688 1.90603 A28 1.93021 0.00076 -0.00247 0.00608 0.00380 1.93401 A29 1.92007 -0.00028 0.00019 0.00240 0.00248 1.92256 A30 1.85792 -0.00012 -0.00081 -0.00197 -0.00282 1.85510 A31 1.93897 0.00080 0.01068 0.00614 0.01682 1.95579 A32 1.91797 -0.00076 0.00358 -0.00850 -0.00543 1.91255 A33 1.96086 0.00008 -0.00604 0.00138 -0.00374 1.95711 A34 1.99095 -0.00004 -0.00123 0.00378 0.00241 1.99336 A35 1.82536 -0.00061 -0.00416 -0.01176 -0.01593 1.80943 A36 1.82589 0.00054 -0.00435 0.00916 0.00442 1.83031 A37 1.91927 -0.00074 0.00210 -0.00791 -0.00605 1.91322 A38 1.93878 0.00074 0.00953 0.00834 0.01792 1.95669 A39 1.96659 0.00026 -0.00830 -0.00026 -0.00807 1.95853 A40 1.99516 0.00004 -0.00436 0.00514 0.00054 1.99570 A41 1.82423 0.00007 0.00236 -0.00157 0.00038 1.82461 A42 1.81572 -0.00037 -0.00262 -0.00405 -0.00635 1.80937 A43 1.88252 0.00000 0.00380 0.01302 0.01503 1.89754 A44 1.88316 -0.00015 0.00130 0.01035 0.00940 1.89256 A45 1.82392 0.00042 0.01116 0.01726 0.02710 1.85103 A46 1.87076 0.00021 0.00534 -0.00650 -0.00087 1.86989 A47 1.91663 -0.00034 0.01193 -0.01029 0.00152 1.91815 A48 1.86608 0.00123 -0.00571 0.01099 0.00544 1.87153 A49 1.92115 0.00015 -0.00808 0.00675 -0.00162 1.91953 A50 2.05107 -0.00143 -0.01137 -0.01429 -0.02594 2.02513 D1 -1.03544 0.00088 0.00782 0.01326 0.02168 -1.01376 D2 3.07703 0.00152 0.00500 0.03762 0.04350 3.12053 D3 0.94971 0.00156 0.00429 0.02391 0.02896 0.97867 D4 1.94902 0.00227 0.13612 0.03258 0.16587 2.11489 D5 -0.22169 0.00290 0.13330 0.05694 0.18769 -0.03401 D6 -2.34901 0.00294 0.13260 0.04324 0.17315 -2.17587 D7 -0.00027 -0.00005 0.00089 -0.00152 -0.00064 -0.00091 D8 2.97910 0.00096 0.12522 0.01548 0.14813 3.12723 D9 -2.97749 -0.00106 -0.12502 -0.01840 -0.15093 -3.12842 D10 0.00187 -0.00005 -0.00069 -0.00140 -0.00215 -0.00029 D11 3.11229 -0.00049 -0.00689 -0.00606 -0.01265 3.09964 D12 -1.13053 -0.00077 -0.00657 -0.01196 -0.01820 -1.14873 D13 0.98041 -0.00136 -0.00657 -0.01258 -0.01899 0.96143 D14 -1.01892 -0.00020 -0.00354 -0.01149 -0.01523 -1.03415 D15 1.02144 -0.00048 -0.00322 -0.01739 -0.02078 1.00066 D16 3.13238 -0.00107 -0.00322 -0.01801 -0.02157 3.11082 D17 1.05702 0.00029 0.00055 0.00194 0.00224 1.05926 D18 3.09738 0.00001 0.00087 -0.00396 -0.00331 3.09407 D19 -1.07486 -0.00058 0.00087 -0.00457 -0.00410 -1.07896 D20 -0.90174 -0.00061 -0.00685 -0.01432 -0.02228 -0.92402 D21 -3.12805 -0.00066 -0.00981 -0.02130 -0.03194 3.12319 D22 1.12567 -0.00085 -0.00761 -0.02152 -0.03049 1.09518 D23 1.07832 0.00034 -0.00083 0.00262 0.00210 1.08042 D24 -1.14800 0.00029 -0.00379 -0.00435 -0.00756 -1.15556 D25 3.10573 0.00010 -0.00159 -0.00457 -0.00611 3.09962 D26 -3.06672 -0.00041 -0.00278 -0.01691 -0.02001 -3.08673 D27 0.99015 -0.00045 -0.00573 -0.02388 -0.02967 0.96048 D28 -1.03931 -0.00064 -0.00354 -0.02410 -0.02822 -1.06753 D29 1.03638 -0.00090 -0.00888 -0.01227 -0.02173 1.01465 D30 -1.95011 -0.00228 -0.13561 -0.03164 -0.16446 -2.11457 D31 -3.07483 -0.00156 -0.00553 -0.03741 -0.04381 -3.11863 D32 0.22187 -0.00294 -0.13226 -0.05678 -0.18654 0.03533 D33 -0.95035 -0.00163 -0.00434 -0.02366 -0.02881 -0.97915 D34 2.34635 -0.00301 -0.13107 -0.04304 -0.17154 2.17481 D35 -0.98049 0.00134 0.00679 0.01394 0.02062 -0.95987 D36 -3.11229 0.00045 0.00728 0.00671 0.01371 -3.09858 D37 1.13036 0.00073 0.00683 0.01293 0.01945 1.14982 D38 -3.13339 0.00109 0.00300 0.01998 0.02336 -3.11004 D39 1.01798 0.00021 0.00348 0.01275 0.01645 1.03443 D40 -1.02255 0.00048 0.00303 0.01897 0.02219 -1.00035 D41 1.07342 0.00066 -0.00070 0.00648 0.00622 1.07964 D42 -1.05839 -0.00023 -0.00022 -0.00075 -0.00068 -1.05907 D43 -3.09892 0.00005 -0.00067 0.00547 0.00506 -3.09386 D44 3.12723 0.00077 0.01277 0.02173 0.03543 -3.12053 D45 0.90727 0.00081 0.00403 0.01866 0.02375 0.93101 D46 -1.11791 0.00057 0.01079 0.01187 0.02395 -1.09396 D47 1.14693 -0.00017 0.00665 0.00468 0.01083 1.15776 D48 -1.07304 -0.00014 -0.00210 0.00161 -0.00084 -1.07388 D49 -3.09821 -0.00037 0.00466 -0.00518 -0.00064 -3.09885 D50 -0.99281 0.00056 0.00896 0.02431 0.03342 -0.95939 D51 3.07041 0.00060 0.00022 0.02124 0.02174 3.09215 D52 1.04524 0.00037 0.00698 0.01445 0.02194 1.06718 D53 0.00011 -0.00001 -0.00011 -0.00132 -0.00139 -0.00128 D54 2.12932 0.00046 0.00290 0.00209 0.00508 2.13440 D55 -2.10642 0.00060 0.00052 0.00481 0.00545 -2.10096 D56 -2.12932 -0.00045 -0.00318 -0.00372 -0.00695 -2.13627 D57 -0.00012 0.00002 -0.00017 -0.00032 -0.00048 -0.00059 D58 2.04733 0.00016 -0.00255 0.00241 -0.00010 2.04723 D59 2.10672 -0.00063 -0.00066 -0.00738 -0.00812 2.09860 D60 -2.04726 -0.00016 0.00236 -0.00398 -0.00165 -2.04891 D61 0.00019 -0.00002 -0.00003 -0.00125 -0.00128 -0.00108 D62 -0.00396 -0.00008 0.00191 -0.00265 -0.00071 -0.00467 D63 2.19065 0.00034 0.01305 0.00604 0.01883 2.20948 D64 -2.11906 -0.00004 0.00927 0.00270 0.01173 -2.10733 D65 -2.19454 -0.00050 -0.01414 -0.00688 -0.02066 -2.21521 D66 0.00006 -0.00008 -0.00300 0.00182 -0.00113 -0.00106 D67 1.97354 -0.00046 -0.00678 -0.00153 -0.00823 1.96531 D68 2.10464 -0.00007 -0.00588 -0.00015 -0.00542 2.09923 D69 -1.98393 0.00035 0.00526 0.00855 0.01412 -1.96981 D70 -0.01046 -0.00003 0.00148 0.00520 0.00702 -0.00344 D71 1.74841 -0.00002 0.01035 0.03113 0.04135 1.78976 D72 -2.42986 0.00061 0.01736 0.03189 0.04965 -2.38021 D73 -0.33149 0.00053 0.01201 0.03498 0.04714 -0.28435 D74 -1.73212 -0.00037 -0.01397 -0.04076 -0.05409 -1.78622 D75 0.35134 -0.00109 -0.01437 -0.05143 -0.06538 0.28596 D76 2.44937 -0.00117 -0.01938 -0.04815 -0.06742 2.38196 D77 0.55422 -0.00137 -0.01723 -0.06815 -0.08579 0.46844 D78 2.53071 0.00029 -0.01664 -0.05074 -0.06759 2.46312 D79 -1.50591 -0.00160 -0.01923 -0.08047 -0.09979 -1.60570 D80 -0.56140 0.00122 0.01949 0.07076 0.09086 -0.47053 D81 -2.54120 0.00029 0.01086 0.06586 0.07711 -2.46409 D82 1.49564 0.00112 0.03572 0.07149 0.10705 1.60269 Item Value Threshold Converged? Maximum Force 0.006597 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.266941 0.001800 NO RMS Displacement 0.044114 0.001200 NO Predicted change in Energy=-2.943980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.157194 0.299301 -0.284555 2 6 0 -1.659734 0.171960 -0.106950 3 6 0 -2.555134 2.613364 -0.079045 4 6 0 -3.616573 1.551995 -0.270879 5 1 0 -3.741974 -0.593699 -0.419165 6 1 0 -4.640921 1.857687 -0.392651 7 6 0 -0.999319 0.988844 -1.256875 8 1 0 0.098498 0.972723 -1.160596 9 1 0 -1.232494 0.509569 -2.223068 10 6 0 -1.531038 2.440700 -1.239386 11 1 0 -0.702564 3.159888 -1.133639 12 1 0 -2.024999 2.676270 -2.197614 13 1 0 -2.985067 3.632856 -0.051126 14 1 0 -1.328668 -0.884253 -0.103628 15 6 0 -1.763919 2.333262 1.229259 16 1 0 -0.989848 3.100242 1.418860 17 6 0 -1.224282 0.871991 1.210347 18 1 0 -0.135429 0.785474 1.387744 19 8 0 -2.607574 2.402085 2.401444 20 8 0 -1.810822 0.253307 2.377784 21 6 0 -2.908627 1.075363 2.827007 22 1 0 -2.887228 1.075031 3.924843 23 1 0 -3.846068 0.736930 2.362516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513323 0.000000 3 C 2.399916 2.600571 0.000000 4 C 1.334338 2.400123 1.513260 0.000000 5 H 1.075889 2.240409 3.436498 2.154464 0.000000 6 H 2.154460 3.436681 2.240515 1.075902 2.611149 7 C 2.465218 1.557489 2.539076 2.852953 3.275417 8 H 3.438092 2.200629 3.302002 3.863794 4.213386 9 H 2.739801 2.185055 3.282097 3.252925 3.281578 10 C 2.853361 2.538927 1.557233 2.465209 3.842990 11 H 3.863821 3.301209 2.200653 3.438186 4.882407 12 H 3.254480 3.282661 2.184796 2.740330 4.099217 13 H 3.346148 3.706404 1.106792 2.185652 4.309539 14 H 2.185645 1.106888 3.706500 3.346309 2.451128 15 C 2.893068 2.543135 1.554393 2.508609 3.898346 16 H 3.929921 3.369225 2.220560 3.485967 4.959609 17 C 2.509752 1.554006 2.542848 2.894735 3.338013 18 H 3.487695 2.221264 3.368623 3.931533 4.263121 19 O 3.455196 3.487679 2.490023 2.980276 4.268187 20 O 2.983770 2.490652 3.487101 3.458720 3.502811 21 C 3.216501 3.314208 3.306893 3.213295 3.744044 22 H 4.288784 4.310178 4.302078 4.285268 4.731348 23 H 2.770028 3.346269 3.338972 2.766184 3.085313 6 7 8 9 10 6 H 0.000000 7 C 3.842270 0.000000 8 H 4.882110 1.102149 0.000000 9 H 4.096977 1.103451 1.764908 0.000000 10 C 3.275398 1.546259 2.194665 2.187699 0.000000 11 H 4.213722 2.194695 2.329403 2.914082 1.102173 12 H 3.281923 2.187331 2.913198 2.307229 1.103491 13 H 2.451473 3.519635 4.220854 4.188528 2.224275 14 H 4.309616 2.224171 2.569502 2.538506 3.519405 15 C 3.336750 2.927957 3.321306 3.940410 2.481931 16 H 4.260968 3.408467 3.516309 4.475947 2.791801 17 C 3.900593 2.480211 2.716848 3.452500 2.925087 18 H 4.961744 2.789565 2.565895 3.783865 3.404307 19 O 3.498262 4.238754 4.696172 5.182526 3.796849 20 O 4.273032 3.796089 4.084506 4.644132 4.236376 21 C 3.738859 4.508994 4.995429 5.350962 4.505268 22 H 4.725330 5.515599 5.898027 6.391768 5.511221 23 H 3.078772 4.611662 5.294102 5.282995 4.608242 11 12 13 14 15 11 H 0.000000 12 H 1.764870 0.000000 13 H 2.570089 2.538543 0.000000 14 H 4.219953 4.188911 4.811517 0.000000 15 C 2.719021 3.453879 2.195344 3.509762 0.000000 16 H 2.569307 3.785522 2.534844 4.278898 1.106071 17 C 3.316765 3.938371 3.509139 2.195864 1.557844 18 H 3.509538 4.472178 4.277660 2.536927 2.252276 19 O 4.086581 4.643911 2.769910 4.325622 1.445859 20 O 4.691113 5.181784 4.324328 2.771988 2.376452 21 C 4.989857 5.347010 3.851008 3.863287 2.333552 22 H 5.891318 6.386853 4.728676 4.743046 3.179802 23 H 5.289182 5.279405 3.866960 3.879099 2.857952 16 17 18 19 20 16 H 0.000000 17 C 2.250231 0.000000 18 H 2.467621 1.106597 0.000000 19 O 2.017407 2.381889 3.122903 0.000000 20 O 3.114253 1.445582 2.017504 2.291860 0.000000 21 C 3.124856 2.343495 3.137856 1.425457 1.443175 22 H 3.739182 3.189844 3.754080 2.039614 2.056033 23 H 3.825404 2.866967 3.836845 2.075602 2.091973 21 22 23 21 C 0.000000 22 H 1.098045 0.000000 23 H 1.099583 1.864014 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628633 -0.658227 1.474351 2 6 0 -0.722791 -1.299116 0.106673 3 6 0 -0.716630 1.301405 0.091712 4 6 0 -0.626111 0.676086 1.466754 5 1 0 -0.583440 -1.291794 2.342733 6 1 0 -0.578750 1.319308 2.327908 7 6 0 -2.034542 -0.772601 -0.547439 8 1 0 -2.142734 -1.170322 -1.569615 9 1 0 -2.900995 -1.147292 0.023938 10 6 0 -2.030143 0.773621 -0.557212 11 1 0 -2.135501 1.159023 -1.584417 12 1 0 -2.895251 1.159878 0.008551 13 1 0 -0.687724 2.407024 0.133662 14 1 0 -0.699925 -2.404395 0.161774 15 6 0 0.439670 0.772172 -0.802166 16 1 0 0.422888 1.221960 -1.812513 17 6 0 0.433130 -0.785647 -0.796173 18 1 0 0.411469 -1.245614 -1.802412 19 8 0 1.739267 1.139737 -0.285976 20 8 0 1.733116 -1.152110 -0.280956 21 6 0 2.313845 0.004755 0.357144 22 1 0 3.385368 0.004937 0.117266 23 1 0 2.058772 0.011578 1.426712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0278495 1.1656392 1.0620106 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0592510536 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.001026 -0.010641 0.002120 Ang= 1.25 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) = -0.113703507811 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9970 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 0.003292959 -0.007567387 0.000641141 2 6 0.002447798 0.000265881 -0.000062627 3 6 0.001857200 0.001348275 0.000238178 4 6 -0.002461973 0.007816514 0.000806144 5 1 -0.000883277 -0.001482330 0.000162803 6 1 -0.001609306 0.000558807 0.000185675 7 6 -0.000288622 -0.000740985 0.001042958 8 1 0.000119399 -0.000228064 0.000124277 9 1 0.000087579 -0.000375666 -0.000353381 10 6 -0.000623583 0.000357089 0.001011277 11 1 -0.000066075 0.000236804 0.000157943 12 1 -0.000198683 0.000382999 -0.000336361 13 1 0.000183641 0.000270559 -0.000667858 14 1 0.000293234 -0.000011706 -0.000561774 15 6 0.000016196 0.000830640 -0.001361245 16 1 -0.000141280 0.000189759 -0.000153007 17 6 -0.001045469 -0.000616589 0.001107043 18 1 -0.000300082 -0.000024828 -0.000348096 19 8 0.001749538 0.008269151 -0.004144610 20 8 -0.000981956 -0.000731135 -0.001325753 21 6 -0.001438469 -0.006925429 0.003083094 22 1 -0.000094862 -0.000827940 0.000552494 23 1 0.000086094 -0.000994417 0.000201688 ------------------------------------------------------------------- Cartesian Forces: Max 0.008269151 RMS 0.002145415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009220240 RMS 0.001148289 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.85D-03 DEPred=-2.94D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 4.0363D+00 1.7328D+00 Trust test= 9.69D-01 RLast= 5.78D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00504 0.00740 0.00802 0.01063 Eigenvalues --- 0.01152 0.02095 0.02760 0.03311 0.03693 Eigenvalues --- 0.04114 0.04540 0.04675 0.04938 0.05012 Eigenvalues --- 0.05065 0.05138 0.05600 0.06941 0.07012 Eigenvalues --- 0.07678 0.07832 0.07933 0.07943 0.08037 Eigenvalues --- 0.08543 0.08860 0.09230 0.09623 0.10243 Eigenvalues --- 0.11011 0.11665 0.12277 0.13659 0.15401 Eigenvalues --- 0.15995 0.16851 0.18428 0.20453 0.22730 Eigenvalues --- 0.25748 0.26939 0.27195 0.27562 0.28134 Eigenvalues --- 0.29608 0.29820 0.31184 0.31390 0.31461 Eigenvalues --- 0.31507 0.31562 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31584 0.32346 0.37228 0.37902 Eigenvalues --- 0.37981 0.43533 0.46741 RFO step: Lambda=-1.19144512D-03 EMin= 4.42640061D-03 Quartic linear search produced a step of -0.00307. Iteration 1 RMS(Cart)= 0.01746348 RMS(Int)= 0.00023832 Iteration 2 RMS(Cart)= 0.00025134 RMS(Int)= 0.00006453 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85977 0.00028 -0.00002 0.00440 0.00441 2.86418 R2 2.52153 0.00848 0.00009 0.02455 0.02471 2.54625 R3 2.03313 0.00169 0.00004 0.00314 0.00318 2.03631 R4 2.94323 -0.00058 0.00002 -0.00448 -0.00448 2.93874 R5 2.09172 0.00010 0.00000 0.00074 0.00075 2.09246 R6 2.93665 -0.00114 -0.00004 0.00063 0.00060 2.93725 R7 2.85965 0.00043 -0.00002 0.00484 0.00485 2.86450 R8 2.94274 -0.00073 0.00002 -0.00458 -0.00460 2.93814 R9 2.09153 0.00016 0.00000 0.00096 0.00097 2.09250 R10 2.93738 -0.00129 -0.00003 -0.00034 -0.00038 2.93700 R11 2.03316 0.00167 0.00004 0.00310 0.00314 2.03630 R12 2.08276 0.00013 0.00000 0.00097 0.00097 2.08373 R13 2.08522 0.00045 0.00000 0.00213 0.00213 2.08735 R14 2.92201 0.00199 0.00004 0.00114 0.00109 2.92310 R15 2.08280 0.00012 0.00000 0.00095 0.00094 2.08375 R16 2.08530 0.00046 0.00000 0.00217 0.00217 2.08747 R17 2.09017 0.00001 0.00000 0.00048 0.00049 2.09066 R18 2.94390 0.00178 -0.00001 0.00373 0.00374 2.94764 R19 2.73228 -0.00047 -0.00005 -0.00363 -0.00369 2.72858 R20 2.09116 -0.00035 0.00000 -0.00031 -0.00031 2.09086 R21 2.73175 -0.00008 -0.00003 -0.00216 -0.00216 2.72959 R22 2.69372 0.00922 0.00012 0.05885 0.05898 2.75271 R23 2.72721 -0.00043 -0.00004 -0.02292 -0.02300 2.70421 R24 2.07500 0.00055 -0.00003 -0.00019 -0.00022 2.07479 R25 2.07791 0.00015 -0.00002 -0.00178 -0.00180 2.07611 A1 2.00255 -0.00087 0.00000 -0.00302 -0.00311 1.99944 A2 2.07450 0.00034 0.00008 -0.00305 -0.00323 2.07127 A3 2.20605 0.00053 -0.00011 0.00653 0.00616 2.21221 A4 1.86377 0.00077 -0.00009 0.01030 0.01028 1.87404 A5 1.95693 -0.00028 0.00001 0.00138 0.00143 1.95836 A6 1.91650 -0.00059 0.00008 -0.01616 -0.01613 1.90037 A7 1.95613 -0.00002 0.00010 -0.01073 -0.01069 1.94544 A8 1.84499 -0.00040 -0.00001 0.00564 0.00569 1.85068 A9 1.92143 0.00050 -0.00008 0.00936 0.00930 1.93073 A10 1.86404 0.00083 -0.00009 0.01046 0.01044 1.87448 A11 1.95712 -0.00034 0.00001 0.00139 0.00144 1.95856 A12 1.91490 -0.00062 0.00008 -0.01477 -0.01474 1.90015 A13 1.95669 0.00000 0.00010 -0.01104 -0.01100 1.94570 A14 1.84672 -0.00052 -0.00001 0.00305 0.00308 1.84980 A15 1.92036 0.00062 -0.00009 0.01056 0.01051 1.93087 A16 2.00235 -0.00081 0.00000 -0.00279 -0.00286 1.99949 A17 2.20602 0.00051 -0.00011 0.00639 0.00603 2.21205 A18 2.07474 0.00030 0.00008 -0.00318 -0.00334 2.07140 A19 1.92857 -0.00036 -0.00001 -0.00343 -0.00343 1.92514 A20 1.90612 -0.00022 0.00002 -0.00199 -0.00197 1.90415 A21 1.91591 0.00059 0.00000 0.00297 0.00295 1.91886 A22 1.85524 0.00004 0.00001 -0.00224 -0.00224 1.85299 A23 1.93400 -0.00031 -0.00001 0.00170 0.00171 1.93571 A24 1.92310 0.00023 -0.00001 0.00277 0.00276 1.92586 A25 1.91631 0.00044 0.00000 0.00254 0.00250 1.91881 A26 1.92889 -0.00034 -0.00001 -0.00385 -0.00386 1.92503 A27 1.90603 -0.00017 0.00002 -0.00161 -0.00158 1.90445 A28 1.93401 -0.00023 -0.00001 0.00142 0.00144 1.93545 A29 1.92256 0.00027 -0.00001 0.00345 0.00344 1.92600 A30 1.85510 0.00002 0.00001 -0.00212 -0.00212 1.85298 A31 1.95579 -0.00027 -0.00005 0.00270 0.00265 1.95844 A32 1.91255 0.00077 0.00002 0.00267 0.00266 1.91520 A33 1.95711 -0.00051 0.00001 -0.00572 -0.00576 1.95135 A34 1.99336 -0.00035 -0.00001 0.00270 0.00267 1.99603 A35 1.80943 0.00032 0.00005 -0.00070 -0.00060 1.80883 A36 1.83031 -0.00001 -0.00001 -0.00258 -0.00257 1.82774 A37 1.91322 0.00047 0.00002 0.00078 0.00069 1.91391 A38 1.95669 -0.00016 -0.00006 -0.00031 -0.00036 1.95633 A39 1.95853 -0.00118 0.00002 -0.00820 -0.00808 1.95044 A40 1.99570 -0.00076 0.00000 -0.00282 -0.00274 1.99296 A41 1.82461 0.00139 0.00000 0.01158 0.01160 1.83621 A42 1.80937 0.00026 0.00002 -0.00079 -0.00085 1.80852 A43 1.89754 -0.00083 -0.00005 -0.00288 -0.00307 1.89448 A44 1.89256 0.00056 -0.00003 0.00787 0.00779 1.90035 A45 1.85103 -0.00104 -0.00008 -0.00148 -0.00168 1.84935 A46 1.86989 0.00117 0.00000 0.00735 0.00734 1.87723 A47 1.91815 0.00094 0.00000 0.00427 0.00430 1.92245 A48 1.87153 -0.00018 -0.00002 -0.00085 -0.00084 1.87069 A49 1.91953 -0.00060 0.00000 -0.00769 -0.00767 1.91186 A50 2.02513 -0.00035 0.00008 -0.00142 -0.00138 2.02375 D1 -1.01376 0.00071 -0.00007 0.00808 0.00801 -1.00576 D2 3.12053 0.00038 -0.00013 0.01358 0.01344 3.13397 D3 0.97867 0.00035 -0.00009 0.01220 0.01205 0.99072 D4 2.11489 0.00055 -0.00051 0.04462 0.04405 2.15894 D5 -0.03401 0.00022 -0.00058 0.05012 0.04948 0.01548 D6 -2.17587 0.00020 -0.00053 0.04873 0.04810 -2.12777 D7 -0.00091 0.00007 0.00000 0.00204 0.00204 0.00113 D8 3.12723 -0.00013 -0.00046 0.04012 0.03985 -3.11611 D9 -3.12842 0.00024 0.00046 -0.03762 -0.03734 3.11742 D10 -0.00029 0.00005 0.00001 0.00046 0.00047 0.00018 D11 3.09964 -0.00001 0.00004 -0.00377 -0.00373 3.09591 D12 -1.14873 -0.00030 0.00006 -0.00963 -0.00957 -1.15830 D13 0.96143 0.00022 0.00006 -0.00562 -0.00558 0.95585 D14 -1.03415 0.00016 0.00005 -0.00174 -0.00170 -1.03585 D15 1.00066 -0.00013 0.00006 -0.00760 -0.00754 0.99312 D16 3.11082 0.00038 0.00007 -0.00359 -0.00354 3.10727 D17 1.05926 0.00051 -0.00001 0.00720 0.00717 1.06642 D18 3.09407 0.00022 0.00001 0.00133 0.00133 3.09540 D19 -1.07896 0.00073 0.00001 0.00534 0.00532 -1.07364 D20 -0.92402 -0.00133 0.00007 -0.01822 -0.01815 -0.94217 D21 3.12319 -0.00057 0.00010 -0.01487 -0.01479 3.10840 D22 1.09518 -0.00002 0.00009 -0.00832 -0.00824 1.08694 D23 1.08042 -0.00092 -0.00001 -0.01096 -0.01095 1.06947 D24 -1.15556 -0.00017 0.00002 -0.00761 -0.00759 -1.16315 D25 3.09962 0.00038 0.00002 -0.00105 -0.00105 3.09857 D26 -3.08673 -0.00091 0.00006 -0.01529 -0.01520 -3.10193 D27 0.96048 -0.00015 0.00009 -0.01194 -0.01184 0.94864 D28 -1.06753 0.00040 0.00009 -0.00539 -0.00529 -1.07282 D29 1.01465 -0.00069 0.00007 -0.01038 -0.01030 1.00435 D30 -2.11457 -0.00052 0.00051 -0.04546 -0.04491 -2.15948 D31 -3.11863 -0.00034 0.00013 -0.01614 -0.01598 -3.13462 D32 0.03533 -0.00017 0.00057 -0.05123 -0.05059 -0.01527 D33 -0.97915 -0.00022 0.00009 -0.01220 -0.01206 -0.99121 D34 2.17481 -0.00005 0.00053 -0.04729 -0.04667 2.12814 D35 -0.95987 -0.00018 -0.00006 0.00415 0.00410 -0.95576 D36 -3.09858 0.00005 -0.00004 0.00321 0.00319 -3.09540 D37 1.14982 0.00032 -0.00006 0.00896 0.00890 1.15872 D38 -3.11004 -0.00032 -0.00007 0.00219 0.00214 -3.10790 D39 1.03443 -0.00010 -0.00005 0.00126 0.00122 1.03565 D40 -1.00035 0.00018 -0.00007 0.00700 0.00693 -0.99342 D41 1.07964 -0.00075 -0.00002 -0.00638 -0.00639 1.07325 D42 -1.05907 -0.00052 0.00000 -0.00732 -0.00731 -1.06638 D43 -3.09386 -0.00025 -0.00002 -0.00157 -0.00160 -3.09545 D44 -3.12053 0.00075 -0.00011 0.01661 0.01651 -3.10401 D45 0.93101 0.00081 -0.00007 0.00886 0.00881 0.93982 D46 -1.09396 0.00065 -0.00007 0.01376 0.01374 -1.08022 D47 1.15776 0.00035 -0.00003 0.00988 0.00983 1.16759 D48 -1.07388 0.00042 0.00000 0.00213 0.00212 -1.07176 D49 -3.09885 0.00025 0.00000 0.00703 0.00705 -3.09180 D50 -0.95939 0.00032 -0.00010 0.01546 0.01534 -0.94405 D51 3.09215 0.00039 -0.00007 0.00771 0.00763 3.09978 D52 1.06718 0.00022 -0.00007 0.01262 0.01256 1.07974 D53 -0.00128 0.00001 0.00000 0.00145 0.00146 0.00018 D54 2.13440 -0.00028 -0.00002 -0.00074 -0.00075 2.13365 D55 -2.10096 -0.00023 -0.00002 -0.00035 -0.00036 -2.10132 D56 -2.13627 0.00026 0.00002 0.00262 0.00264 -2.13363 D57 -0.00059 -0.00002 0.00000 0.00043 0.00043 -0.00016 D58 2.04723 0.00003 0.00000 0.00082 0.00083 2.04806 D59 2.09860 0.00026 0.00002 0.00263 0.00265 2.10125 D60 -2.04891 -0.00002 0.00001 0.00044 0.00044 -2.04847 D61 -0.00108 0.00003 0.00000 0.00083 0.00084 -0.00025 D62 -0.00467 0.00027 0.00000 0.00621 0.00622 0.00155 D63 2.20948 -0.00015 -0.00006 0.00423 0.00416 2.21364 D64 -2.10733 0.00064 -0.00004 0.00890 0.00881 -2.09853 D65 -2.21521 0.00027 0.00006 -0.00173 -0.00166 -2.21687 D66 -0.00106 -0.00015 0.00000 -0.00370 -0.00372 -0.00478 D67 1.96531 0.00064 0.00003 0.00097 0.00092 1.96623 D68 2.09923 0.00006 0.00002 -0.00063 -0.00067 2.09855 D69 -1.96981 -0.00036 -0.00004 -0.00261 -0.00273 -1.97254 D70 -0.00344 0.00043 -0.00002 0.00206 0.00191 -0.00153 D71 1.78976 0.00083 -0.00013 0.01480 0.01458 1.80434 D72 -2.38021 0.00044 -0.00015 0.01459 0.01436 -2.36585 D73 -0.28435 0.00018 -0.00014 0.01619 0.01597 -0.26838 D74 -1.78622 -0.00050 0.00017 -0.01325 -0.01315 -1.79936 D75 0.28596 0.00029 0.00020 -0.00953 -0.00953 0.27644 D76 2.38196 0.00016 0.00021 -0.00803 -0.00794 2.37402 D77 0.46844 -0.00025 0.00026 -0.02291 -0.02267 0.44576 D78 2.46312 -0.00041 0.00021 -0.02123 -0.02108 2.44204 D79 -1.60570 0.00056 0.00031 -0.01519 -0.01487 -1.62057 D80 -0.47053 0.00046 -0.00028 0.02388 0.02355 -0.44699 D81 -2.46409 -0.00030 -0.00024 0.01658 0.01634 -2.44775 D82 1.60269 0.00067 -0.00033 0.02404 0.02366 1.62636 Item Value Threshold Converged? Maximum Force 0.009220 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.109484 0.001800 NO RMS Displacement 0.017503 0.001200 NO Predicted change in Energy=-6.138589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155827 0.298315 -0.273078 2 6 0 -1.653965 0.174745 -0.110713 3 6 0 -2.548100 2.624058 -0.091744 4 6 0 -3.618018 1.563937 -0.262485 5 1 0 -3.742144 -0.601472 -0.361228 6 1 0 -4.646710 1.875181 -0.340353 7 6 0 -0.994106 0.989352 -1.259358 8 1 0 0.103896 0.970654 -1.159840 9 1 0 -1.223765 0.504148 -2.224720 10 6 0 -1.524745 2.442281 -1.248074 11 1 0 -0.696546 3.162597 -1.142643 12 1 0 -2.017703 2.678699 -2.207933 13 1 0 -2.970646 3.647518 -0.081393 14 1 0 -1.317749 -0.880242 -0.117168 15 6 0 -1.765388 2.341463 1.220893 16 1 0 -0.992348 3.107444 1.420006 17 6 0 -1.231457 0.875903 1.210572 18 1 0 -0.144777 0.787966 1.399218 19 8 0 -2.621431 2.411951 2.381531 20 8 0 -1.829161 0.246764 2.365272 21 6 0 -2.918107 1.055370 2.821485 22 1 0 -2.889023 1.049313 3.919014 23 1 0 -3.853156 0.704946 2.363367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515658 0.000000 3 C 2.410662 2.607484 0.000000 4 C 1.347416 2.410476 1.515828 0.000000 5 H 1.077570 2.241821 3.449987 2.171210 0.000000 6 H 2.171121 3.449745 2.242050 1.077564 2.636757 7 C 2.474533 1.555116 2.539780 2.865104 3.299859 8 H 3.444441 2.196409 3.302674 3.874258 4.231003 9 H 2.753931 2.182339 3.285950 3.271997 3.322233 10 C 2.864896 2.540080 1.554798 2.474806 3.868822 11 H 3.874056 3.302846 2.196057 3.444618 4.904538 12 H 3.271882 3.286400 2.182330 2.754718 4.140475 13 H 3.359791 3.714117 1.107304 2.189337 4.327521 14 H 2.189026 1.107285 3.714098 3.359519 2.452544 15 C 2.887857 2.545634 1.554192 2.497438 3.882208 16 H 3.929170 3.373657 2.222479 3.479560 4.948761 17 C 2.497603 1.554326 2.546688 2.887726 3.310097 18 H 3.478901 2.221167 3.371967 3.927696 4.239194 19 O 3.435110 3.486023 2.483436 2.950107 4.226043 20 O 2.953573 2.483220 3.493612 3.440939 3.436978 21 C 3.194678 3.312301 3.329353 3.203028 3.681553 22 H 4.267179 4.304525 4.322294 4.275653 4.666196 23 H 2.757256 3.352406 3.378421 2.772770 3.023652 6 7 8 9 10 6 H 0.000000 7 C 3.869209 0.000000 8 H 4.904894 1.102661 0.000000 9 H 4.140909 1.104576 1.764731 0.000000 10 C 3.300337 1.546838 2.196802 2.191069 0.000000 11 H 4.231419 2.196624 2.333584 2.918253 1.102672 12 H 3.323428 2.191218 2.918406 2.315014 1.104640 13 H 2.453045 3.515702 4.216806 4.186433 2.214582 14 H 4.327141 2.214661 2.556179 2.523319 3.515814 15 C 3.310125 2.928263 3.322834 3.942249 2.482715 16 H 4.239304 3.415452 3.524660 4.484945 2.800811 17 C 3.881737 2.483900 2.722315 3.455356 2.929931 18 H 4.947277 2.798204 2.577594 3.791793 3.413096 19 O 3.434898 4.234153 4.695322 5.177907 3.791790 20 O 4.232107 3.792980 4.084989 4.636893 4.239013 21 C 3.695589 4.512142 4.999063 5.351525 4.519546 22 H 4.681210 5.514513 5.895635 6.388721 5.522718 23 H 3.051111 4.623764 5.304889 5.291933 4.634904 11 12 13 14 15 11 H 0.000000 12 H 1.764782 0.000000 13 H 2.555960 2.523665 0.000000 14 H 4.216875 4.186560 4.820162 0.000000 15 C 2.720843 3.454596 2.203265 3.517125 0.000000 16 H 2.580254 3.794353 2.541563 4.286073 1.106329 17 C 3.324563 3.943910 3.517926 2.203267 1.559825 18 H 3.521985 4.482662 4.284248 2.541300 2.252006 19 O 4.085150 4.636682 2.777511 4.333776 1.443904 20 O 4.700039 5.183055 4.342152 2.773841 2.387767 21 C 5.008997 5.361060 3.892132 3.865672 2.354717 22 H 5.907055 6.399498 4.770806 4.741609 3.195632 23 H 5.319430 5.306728 3.926118 3.885121 2.888288 16 17 18 19 20 16 H 0.000000 17 C 2.254065 0.000000 18 H 2.469572 1.106433 0.000000 19 O 2.015478 2.379625 3.120270 0.000000 20 O 3.126863 1.444437 2.015765 2.305643 0.000000 21 C 3.143835 2.339239 3.128212 1.456670 1.431006 22 H 3.752109 3.180135 3.734778 2.071773 2.044874 23 H 3.853070 2.869054 3.832565 2.105075 2.075209 21 22 23 21 C 0.000000 22 H 1.097931 0.000000 23 H 1.098629 1.862305 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591468 -0.678123 1.470318 2 6 0 -0.716605 -1.305018 0.096067 3 6 0 -0.732556 1.302407 0.103246 4 6 0 -0.598903 0.669268 1.474015 5 1 0 -0.485635 -1.324639 2.325872 6 1 0 -0.500020 1.312069 2.333184 7 6 0 -2.037738 -0.780787 -0.534944 8 1 0 -2.154102 -1.172044 -1.559268 9 1 0 -2.894214 -1.171667 0.042765 10 6 0 -2.047122 0.766016 -0.530472 11 1 0 -2.168109 1.161489 -1.552651 12 1 0 -2.908408 1.143295 0.049249 13 1 0 -0.727264 2.408682 0.150701 14 1 0 -0.698474 -2.411376 0.137569 15 6 0 0.420515 0.787640 -0.802819 16 1 0 0.397942 1.246164 -1.809402 17 6 0 0.431276 -0.772144 -0.806342 18 1 0 0.410125 -1.223368 -1.816364 19 8 0 1.716028 1.162355 -0.286977 20 8 0 1.730262 -1.143229 -0.295139 21 6 0 2.320094 -0.005060 0.340823 22 1 0 3.387050 -0.005499 0.081866 23 1 0 2.085824 -0.021310 1.414060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0218438 1.1690712 1.0614885 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8955712407 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004363 -0.005447 -0.002742 Ang= -0.86 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) = -0.113709168837 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9970 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 -0.001343332 0.007227016 0.001527193 2 6 -0.000554116 0.000981995 -0.000507395 3 6 0.000285834 -0.001230111 -0.000370334 4 6 0.003745225 -0.006333196 0.001243998 5 1 -0.000546171 0.000612640 -0.000882668 6 1 -0.000044687 -0.000781411 -0.000871089 7 6 -0.000483580 0.000043376 0.000337728 8 1 -0.000010091 0.000165949 -0.000002472 9 1 -0.000002525 0.000221284 -0.000044879 10 6 -0.000292358 -0.000370076 0.000150962 11 1 0.000100105 -0.000112170 -0.000015419 12 1 0.000166131 -0.000189241 -0.000027373 13 1 -0.000009126 -0.000227850 0.000415748 14 1 -0.000122847 0.000138779 0.000392978 15 6 -0.001084325 -0.001014330 0.001572124 16 1 0.000092899 -0.000261841 -0.000583342 17 6 0.001179775 -0.000177289 -0.001678316 18 1 -0.000055993 0.000021165 -0.000296635 19 8 -0.003131849 -0.008517890 0.002672125 20 8 0.003269842 -0.001399522 -0.001861896 21 6 -0.000535810 0.007929131 -0.000828306 22 1 -0.000124519 0.001402514 -0.000264291 23 1 -0.000498481 0.001871078 -0.000078444 ------------------------------------------------------------------- Cartesian Forces: Max 0.008517890 RMS 0.002099025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009399810 RMS 0.001154252 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.66D-06 DEPred=-6.14D-04 R= 9.22D-03 Trust test= 9.22D-03 RLast= 1.75D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00505 0.00710 0.00798 0.01076 Eigenvalues --- 0.01360 0.02084 0.02745 0.03300 0.03700 Eigenvalues --- 0.04108 0.04536 0.04661 0.04958 0.05027 Eigenvalues --- 0.05062 0.05141 0.05585 0.06956 0.06985 Eigenvalues --- 0.07696 0.07719 0.07945 0.07970 0.07980 Eigenvalues --- 0.08588 0.08876 0.09203 0.09628 0.10326 Eigenvalues --- 0.10969 0.11657 0.12244 0.15219 0.15983 Eigenvalues --- 0.16761 0.18254 0.18908 0.21507 0.23268 Eigenvalues --- 0.25754 0.27112 0.27202 0.27581 0.28473 Eigenvalues --- 0.29659 0.30001 0.31041 0.31461 0.31473 Eigenvalues --- 0.31522 0.31561 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31590 0.32899 0.37227 0.37999 Eigenvalues --- 0.38248 0.46601 0.51303 RFO step: Lambda=-1.00660436D-04 EMin= 4.43090145D-03 Quartic linear search produced a step of -0.50111. Iteration 1 RMS(Cart)= 0.00887946 RMS(Int)= 0.00007548 Iteration 2 RMS(Cart)= 0.00007038 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86418 -0.00063 -0.00221 -0.00039 -0.00260 2.86158 R2 2.54625 -0.00755 -0.01238 0.00273 -0.00967 2.53658 R3 2.03631 -0.00014 -0.00159 0.00263 0.00103 2.03735 R4 2.93874 -0.00081 0.00225 -0.00254 -0.00029 2.93845 R5 2.09246 -0.00017 -0.00038 0.00000 -0.00038 2.09209 R6 2.93725 -0.00115 -0.00030 -0.00360 -0.00391 2.93334 R7 2.86450 -0.00088 -0.00243 -0.00042 -0.00286 2.86164 R8 2.93814 -0.00042 0.00231 -0.00226 0.00005 2.93819 R9 2.09250 -0.00020 -0.00049 0.00007 -0.00042 2.09209 R10 2.93700 -0.00099 0.00019 -0.00376 -0.00356 2.93344 R11 2.03630 -0.00012 -0.00157 0.00263 0.00106 2.03736 R12 2.08373 -0.00001 -0.00049 0.00029 -0.00020 2.08353 R13 2.08735 -0.00006 -0.00107 0.00079 -0.00028 2.08707 R14 2.92310 -0.00148 -0.00055 0.00017 -0.00036 2.92274 R15 2.08375 0.00000 -0.00047 0.00028 -0.00019 2.08356 R16 2.08747 -0.00009 -0.00109 0.00075 -0.00033 2.08713 R17 2.09066 -0.00022 -0.00024 -0.00038 -0.00063 2.09003 R18 2.94764 -0.00142 -0.00188 0.00015 -0.00173 2.94591 R19 2.72858 0.00033 0.00185 -0.00186 0.00001 2.72859 R20 2.09086 -0.00011 0.00015 -0.00085 -0.00070 2.09016 R21 2.72959 -0.00053 0.00108 -0.00226 -0.00119 2.72840 R22 2.75271 -0.00940 -0.02956 -0.00157 -0.03114 2.72157 R23 2.70421 0.00457 0.01152 0.00734 0.01888 2.72309 R24 2.07479 -0.00028 0.00011 -0.00019 -0.00008 2.07471 R25 2.07611 -0.00014 0.00090 -0.00060 0.00030 2.07641 A1 1.99944 0.00081 0.00156 -0.00008 0.00150 2.00094 A2 2.07127 0.00047 0.00162 0.00297 0.00457 2.07585 A3 2.21221 -0.00128 -0.00308 -0.00272 -0.00582 2.20639 A4 1.87404 -0.00017 -0.00515 0.00300 -0.00216 1.87188 A5 1.95836 0.00036 -0.00072 0.00114 0.00039 1.95875 A6 1.90037 -0.00033 0.00808 -0.00592 0.00218 1.90255 A7 1.94544 -0.00012 0.00536 -0.00088 0.00450 1.94993 A8 1.85068 0.00048 -0.00285 0.00156 -0.00132 1.84936 A9 1.93073 -0.00021 -0.00466 0.00103 -0.00364 1.92709 A10 1.87448 -0.00030 -0.00523 0.00276 -0.00249 1.87199 A11 1.95856 0.00042 -0.00072 0.00101 0.00026 1.95882 A12 1.90015 -0.00022 0.00739 -0.00534 0.00207 1.90222 A13 1.94570 -0.00017 0.00551 -0.00127 0.00426 1.94995 A14 1.84980 0.00063 -0.00154 0.00142 -0.00014 1.84966 A15 1.93087 -0.00035 -0.00527 0.00135 -0.00394 1.92694 A16 1.99949 0.00070 0.00143 -0.00004 0.00142 2.00091 A17 2.21205 -0.00119 -0.00302 -0.00262 -0.00564 2.20641 A18 2.07140 0.00050 0.00168 0.00279 0.00447 2.07587 A19 1.92514 0.00021 0.00172 -0.00136 0.00036 1.92550 A20 1.90415 0.00031 0.00099 0.00090 0.00189 1.90603 A21 1.91886 -0.00053 -0.00148 0.00067 -0.00079 1.91806 A22 1.85299 -0.00006 0.00112 -0.00056 0.00057 1.85356 A23 1.93571 0.00032 -0.00086 -0.00026 -0.00113 1.93458 A24 1.92586 -0.00023 -0.00138 0.00059 -0.00080 1.92506 A25 1.91881 -0.00031 -0.00125 0.00061 -0.00062 1.91819 A26 1.92503 0.00015 0.00193 -0.00147 0.00046 1.92549 A27 1.90445 0.00025 0.00079 0.00086 0.00165 1.90610 A28 1.93545 0.00024 -0.00072 -0.00019 -0.00092 1.93453 A29 1.92600 -0.00028 -0.00172 0.00071 -0.00102 1.92498 A30 1.85298 -0.00003 0.00106 -0.00054 0.00053 1.85351 A31 1.95844 0.00006 -0.00133 -0.00204 -0.00337 1.95507 A32 1.91520 -0.00062 -0.00133 0.00061 -0.00072 1.91448 A33 1.95135 -0.00020 0.00289 -0.00361 -0.00069 1.95066 A34 1.99603 0.00010 -0.00134 0.00022 -0.00111 1.99492 A35 1.80883 0.00005 0.00030 0.00254 0.00280 1.81163 A36 1.82774 0.00070 0.00129 0.00247 0.00376 1.83150 A37 1.91391 -0.00013 -0.00035 0.00098 0.00069 1.91460 A38 1.95633 -0.00014 0.00018 -0.00146 -0.00128 1.95505 A39 1.95044 0.00075 0.00405 -0.00347 0.00052 1.95097 A40 1.99296 0.00067 0.00137 0.00088 0.00221 1.99517 A41 1.83621 -0.00138 -0.00581 0.00036 -0.00545 1.83076 A42 1.80852 0.00021 0.00042 0.00268 0.00315 1.81167 A43 1.89448 0.00116 0.00154 0.00269 0.00430 1.89878 A44 1.90035 -0.00069 -0.00390 0.00229 -0.00162 1.89874 A45 1.84935 0.00039 0.00084 0.00120 0.00208 1.85143 A46 1.87723 -0.00132 -0.00368 -0.00168 -0.00535 1.87188 A47 1.92245 -0.00178 -0.00216 -0.00389 -0.00607 1.91638 A48 1.87069 0.00111 0.00042 0.00178 0.00218 1.87287 A49 1.91186 0.00135 0.00385 0.00192 0.00576 1.91762 A50 2.02375 0.00030 0.00069 0.00082 0.00150 2.02525 D1 -1.00576 -0.00022 -0.00401 0.00338 -0.00062 -1.00638 D2 3.13397 -0.00018 -0.00673 0.00169 -0.00502 3.12894 D3 0.99072 0.00008 -0.00604 0.00380 -0.00219 0.98852 D4 2.15894 -0.00055 -0.02208 -0.00394 -0.02604 2.13290 D5 0.01548 -0.00051 -0.02480 -0.00563 -0.03044 -0.01496 D6 -2.12777 -0.00025 -0.02410 -0.00352 -0.02762 -2.15538 D7 0.00113 -0.00013 -0.00102 -0.00073 -0.00176 -0.00063 D8 -3.11611 -0.00047 -0.01997 -0.00715 -0.02710 3.13998 D9 3.11742 0.00026 0.01871 0.00737 0.02606 -3.13970 D10 0.00018 -0.00008 -0.00023 0.00096 0.00072 0.00090 D11 3.09591 -0.00038 0.00187 -0.00296 -0.00109 3.09482 D12 -1.15830 -0.00014 0.00479 -0.00389 0.00091 -1.15739 D13 0.95585 -0.00056 0.00279 -0.00218 0.00062 0.95647 D14 -1.03585 -0.00012 0.00085 -0.00008 0.00078 -1.03507 D15 0.99312 0.00011 0.00378 -0.00100 0.00278 0.99590 D16 3.10727 -0.00031 0.00178 0.00071 0.00249 3.10977 D17 1.06642 -0.00015 -0.00359 0.00165 -0.00193 1.06449 D18 3.09540 0.00009 -0.00067 0.00073 0.00007 3.09547 D19 -1.07364 -0.00033 -0.00267 0.00244 -0.00021 -1.07385 D20 -0.94217 0.00086 0.00910 -0.00370 0.00537 -0.93680 D21 3.10840 0.00019 0.00741 -0.00452 0.00289 3.11129 D22 1.08694 -0.00048 0.00413 -0.00471 -0.00058 1.08635 D23 1.06947 0.00074 0.00549 -0.00225 0.00323 1.07270 D24 -1.16315 0.00007 0.00380 -0.00307 0.00074 -1.16240 D25 3.09857 -0.00059 0.00052 -0.00326 -0.00273 3.09585 D26 -3.10193 0.00078 0.00762 -0.00178 0.00581 -3.09611 D27 0.94864 0.00010 0.00593 -0.00260 0.00333 0.95197 D28 -1.07282 -0.00056 0.00265 -0.00279 -0.00014 -1.07296 D29 1.00435 0.00021 0.00516 -0.00245 0.00270 1.00705 D30 -2.15948 0.00050 0.02250 0.00333 0.02585 -2.13363 D31 -3.13462 0.00006 0.00801 -0.00150 0.00649 -3.12813 D32 -0.01527 0.00035 0.02535 0.00428 0.02964 0.01438 D33 -0.99121 -0.00026 0.00604 -0.00287 0.00312 -0.98808 D34 2.12814 0.00003 0.02338 0.00291 0.02628 2.15442 D35 -0.95576 0.00047 -0.00206 0.00232 0.00026 -0.95551 D36 -3.09540 0.00028 -0.00160 0.00313 0.00152 -3.09387 D37 1.15872 0.00008 -0.00446 0.00412 -0.00034 1.15838 D38 -3.10790 0.00025 -0.00107 0.00000 -0.00108 -3.10898 D39 1.03565 0.00006 -0.00061 0.00080 0.00019 1.03584 D40 -0.99342 -0.00014 -0.00347 0.00180 -0.00167 -0.99509 D41 1.07325 0.00038 0.00320 -0.00181 0.00139 1.07464 D42 -1.06638 0.00019 0.00366 -0.00101 0.00266 -1.06373 D43 -3.09545 -0.00001 0.00080 -0.00001 0.00079 -3.09466 D44 -3.10401 -0.00048 -0.00828 0.00235 -0.00592 -3.10993 D45 0.93982 -0.00016 -0.00441 0.00316 -0.00125 0.93857 D46 -1.08022 -0.00051 -0.00688 0.00189 -0.00501 -1.08523 D47 1.16759 -0.00035 -0.00492 0.00098 -0.00394 1.16364 D48 -1.07176 -0.00002 -0.00106 0.00178 0.00072 -1.07104 D49 -3.09180 -0.00038 -0.00353 0.00051 -0.00304 -3.09485 D50 -0.94405 -0.00033 -0.00769 0.00088 -0.00679 -0.95084 D51 3.09978 -0.00001 -0.00382 0.00169 -0.00212 3.09766 D52 1.07974 -0.00036 -0.00629 0.00042 -0.00588 1.07385 D53 0.00018 0.00000 -0.00073 -0.00021 -0.00094 -0.00076 D54 2.13365 0.00013 0.00038 -0.00177 -0.00140 2.13225 D55 -2.10132 0.00007 0.00018 -0.00212 -0.00194 -2.10326 D56 -2.13363 -0.00012 -0.00132 0.00123 -0.00010 -2.13372 D57 -0.00016 0.00002 -0.00022 -0.00033 -0.00055 -0.00071 D58 2.04806 -0.00004 -0.00041 -0.00068 -0.00110 2.04696 D59 2.10125 -0.00010 -0.00133 0.00171 0.00039 2.10164 D60 -2.04847 0.00003 -0.00022 0.00015 -0.00007 -2.04854 D61 -0.00025 -0.00003 -0.00042 -0.00020 -0.00062 -0.00087 D62 0.00155 -0.00036 -0.00312 0.00028 -0.00284 -0.00129 D63 2.21364 -0.00013 -0.00209 -0.00019 -0.00227 2.21138 D64 -2.09853 -0.00039 -0.00441 0.00367 -0.00071 -2.09924 D65 -2.21687 0.00001 0.00083 0.00236 0.00319 -2.21368 D66 -0.00478 0.00024 0.00186 0.00189 0.00377 -0.00102 D67 1.96623 -0.00002 -0.00046 0.00574 0.00532 1.97156 D68 2.09855 -0.00052 0.00034 -0.00227 -0.00189 2.09666 D69 -1.97254 -0.00029 0.00137 -0.00273 -0.00132 -1.97386 D70 -0.00153 -0.00055 -0.00096 0.00112 0.00024 -0.00129 D71 1.80434 -0.00054 -0.00731 0.00891 0.00166 1.80600 D72 -2.36585 -0.00055 -0.00720 0.00613 -0.00102 -2.36688 D73 -0.26838 -0.00011 -0.00800 0.00857 0.00063 -0.26776 D74 -1.79936 0.00002 0.00659 -0.01116 -0.00452 -1.80388 D75 0.27644 -0.00058 0.00477 -0.01160 -0.00670 0.26973 D76 2.37402 -0.00034 0.00398 -0.00923 -0.00518 2.36883 D77 0.44576 -0.00039 0.01136 -0.01676 -0.00538 0.44039 D78 2.44204 0.00046 0.01056 -0.01492 -0.00434 2.43769 D79 -1.62057 -0.00129 0.00745 -0.01769 -0.01022 -1.63078 D80 -0.44699 0.00008 -0.01180 0.01740 0.00564 -0.44135 D81 -2.44775 0.00089 -0.00819 0.01794 0.00977 -2.43798 D82 1.62636 -0.00110 -0.01186 0.01448 0.00264 1.62900 Item Value Threshold Converged? Maximum Force 0.009400 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.052787 0.001800 NO RMS Displacement 0.008877 0.001200 NO Predicted change in Energy=-3.333110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153992 0.297451 -0.274323 2 6 0 -1.653684 0.172981 -0.111129 3 6 0 -2.549969 2.619003 -0.085665 4 6 0 -3.615770 1.557754 -0.261649 5 1 0 -3.742350 -0.598643 -0.389162 6 1 0 -4.644585 1.863512 -0.363625 7 6 0 -0.995627 0.989811 -1.259020 8 1 0 0.102371 0.972938 -1.160299 9 1 0 -1.225535 0.508019 -2.225862 10 6 0 -1.527314 2.442114 -1.243406 11 1 0 -0.699057 3.161924 -1.136034 12 1 0 -2.019851 2.680051 -2.202902 13 1 0 -2.975400 3.640915 -0.067277 14 1 0 -1.318146 -0.882027 -0.114445 15 6 0 -1.766149 2.335418 1.223865 16 1 0 -0.993085 3.102008 1.418650 17 6 0 -1.228904 0.872096 1.208076 18 1 0 -0.141907 0.784015 1.392622 19 8 0 -2.621029 2.405517 2.385387 20 8 0 -1.826309 0.244934 2.363218 21 6 0 -2.916124 1.066429 2.825739 22 1 0 -2.880215 1.069189 3.923035 23 1 0 -3.858344 0.725481 2.374835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514282 0.000000 3 C 2.406250 2.605187 0.000000 4 C 1.342298 2.406249 1.514315 0.000000 5 H 1.078117 2.243932 3.444870 2.163869 0.000000 6 H 2.163883 3.444871 2.243980 1.078122 2.622382 7 C 2.471342 1.554961 2.539095 2.860499 3.290034 8 H 3.441676 2.196455 3.301405 3.869645 4.224499 9 H 2.751689 2.183497 3.284939 3.267002 3.306437 10 C 2.860906 2.539091 1.554824 2.471354 3.857761 11 H 3.869685 3.300836 2.196341 3.441675 4.895029 12 H 3.268406 3.285574 2.183448 2.752267 4.123893 13 H 3.354627 3.711526 1.107084 2.188016 4.320379 14 H 2.187935 1.107086 3.711526 3.354590 2.456123 15 C 2.885132 2.543813 1.552309 2.496519 3.887922 16 H 3.924439 3.369838 2.218140 3.476579 4.951915 17 C 2.496736 1.552256 2.543750 2.885714 3.321393 18 H 3.476795 2.218129 3.369166 3.924666 4.248492 19 O 3.435411 3.486053 2.481275 2.952120 4.240337 20 O 2.953324 2.481405 3.486677 3.437382 3.458097 21 C 3.202857 3.319216 3.319764 3.203571 3.713584 22 H 4.276488 4.310690 4.310530 4.276835 4.703189 23 H 2.774411 3.368352 3.369174 2.775350 3.066991 6 7 8 9 10 6 H 0.000000 7 C 3.857457 0.000000 8 H 4.895039 1.102556 0.000000 9 H 4.122522 1.104430 1.764910 0.000000 10 C 3.290316 1.546647 2.195736 2.190209 0.000000 11 H 4.224889 2.195712 2.331209 2.916868 1.102572 12 H 3.307402 2.190173 2.916347 2.312832 1.104463 13 H 2.456250 3.516832 4.217283 4.187668 2.217512 14 H 4.320332 2.217622 2.559799 2.529602 3.516847 15 C 3.320876 2.927298 3.321439 3.941100 2.481099 16 H 4.247803 3.410469 3.519083 4.479429 2.794174 17 C 3.888448 2.480894 2.718761 3.453186 2.926392 18 H 4.952154 2.793277 2.571531 3.787328 3.408414 19 O 3.456244 4.234130 4.694793 5.177984 3.790210 20 O 4.242423 3.790182 4.082275 4.635710 4.233762 21 C 3.714158 4.514358 5.000855 5.356173 4.514338 22 H 4.703128 5.514677 5.894521 6.392325 5.514289 23 H 3.067972 4.633564 5.314665 5.305222 4.633810 11 12 13 14 15 11 H 0.000000 12 H 1.764910 0.000000 13 H 2.559964 2.529274 0.000000 14 H 4.216687 4.188370 4.817232 0.000000 15 C 2.718624 3.453385 2.198559 3.513364 0.000000 16 H 2.572246 3.787867 2.535345 4.281189 1.105997 17 C 3.319472 3.940694 3.513280 2.198629 1.558907 18 H 3.515532 4.477658 4.280405 2.535840 2.252441 19 O 4.082466 4.635643 2.768998 4.330659 1.443907 20 O 4.693004 5.178486 4.331329 2.768950 2.381568 21 C 5.000213 5.356708 3.873117 3.872298 2.344947 22 H 5.893316 6.392356 4.748203 4.748531 3.182766 23 H 5.314466 5.306230 3.904262 3.902973 2.879915 16 17 18 19 20 16 H 0.000000 17 C 2.252212 0.000000 18 H 2.469468 1.106064 0.000000 19 O 2.017394 2.382321 3.124243 0.000000 20 O 3.122394 1.443807 2.017393 2.302214 0.000000 21 C 3.133937 2.345487 3.135261 1.440190 1.440998 22 H 3.737052 3.183816 3.739338 2.053610 2.055029 23 H 3.843420 2.880413 3.844486 2.086524 2.088115 21 22 23 21 C 0.000000 22 H 1.097887 0.000000 23 H 1.098790 1.863276 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600192 -0.669459 1.470766 2 6 0 -0.722572 -1.302455 0.100587 3 6 0 -0.722880 1.302730 0.097646 4 6 0 -0.600792 0.672838 1.469317 5 1 0 -0.524762 -1.308525 2.335776 6 1 0 -0.525157 1.313855 2.332871 7 6 0 -2.039377 -0.774020 -0.535560 8 1 0 -2.155245 -1.167820 -1.558852 9 1 0 -2.900349 -1.156181 0.041021 10 6 0 -2.039169 0.772626 -0.537846 11 1 0 -2.154207 1.163385 -1.562413 12 1 0 -2.900588 1.156647 0.036892 13 1 0 -0.705510 2.408805 0.141588 14 1 0 -0.705009 -2.408423 0.147106 15 6 0 0.427710 0.778725 -0.803034 16 1 0 0.405040 1.233279 -1.811049 17 6 0 0.427147 -0.780182 -0.802118 18 1 0 0.403126 -1.236187 -1.809520 19 8 0 1.723753 1.150742 -0.286561 20 8 0 1.723752 -1.151472 -0.286810 21 6 0 2.320939 0.000072 0.340715 22 1 0 3.386294 0.000861 0.075436 23 1 0 2.091444 0.000893 1.415272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0260039 1.1697207 1.0625113 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0628437409 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002133 0.001147 0.001902 Ang= 0.35 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) = -0.114047691296 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9970 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 -0.000350222 0.001071869 -0.000150590 2 6 -0.000039932 0.000072936 -0.000444962 3 6 -0.000045524 -0.000085825 -0.000397885 4 6 0.000410112 -0.001037676 -0.000048698 5 1 -0.000137500 0.000111053 0.000055284 6 1 -0.000024604 -0.000172729 0.000018620 7 6 -0.000193116 -0.000085377 0.000059485 8 1 0.000080521 0.000028510 -0.000030628 9 1 0.000008896 0.000057282 -0.000018739 10 6 -0.000164921 -0.000062299 0.000001018 11 1 0.000079475 0.000030395 -0.000030845 12 1 0.000044832 -0.000038345 -0.000007568 13 1 -0.000044621 0.000033690 -0.000077227 14 1 -0.000004663 -0.000045602 -0.000067385 15 6 0.000370032 0.000143746 0.000309518 16 1 0.000175567 -0.000011867 -0.000015225 17 6 0.000237752 0.000179443 0.000483417 18 1 0.000086154 0.000135539 -0.000013295 19 8 -0.000394377 -0.000152499 0.000029441 20 8 -0.000863284 -0.000023951 0.000281997 21 6 0.000658466 0.000041200 0.000025584 22 1 0.000058402 -0.000086251 0.000070580 23 1 0.000052555 -0.000103243 -0.000031895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071869 RMS 0.000274577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166907 RMS 0.000145547 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -3.39D-04 DEPred=-3.33D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 2.0182D+00 2.8113D-01 Trust test= 1.02D+00 RLast= 9.37D-02 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00504 0.00660 0.00798 0.01072 Eigenvalues --- 0.01343 0.02085 0.02767 0.03303 0.03704 Eigenvalues --- 0.04115 0.04526 0.04663 0.04968 0.05014 Eigenvalues --- 0.05063 0.05141 0.05574 0.06867 0.06947 Eigenvalues --- 0.07704 0.07733 0.07955 0.07967 0.07970 Eigenvalues --- 0.08602 0.08872 0.09214 0.09619 0.10336 Eigenvalues --- 0.11033 0.11664 0.12246 0.15106 0.16000 Eigenvalues --- 0.16786 0.18369 0.20051 0.22419 0.23221 Eigenvalues --- 0.25755 0.27117 0.27196 0.27577 0.28670 Eigenvalues --- 0.29651 0.30779 0.31178 0.31461 0.31486 Eigenvalues --- 0.31522 0.31574 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.32054 0.32753 0.37227 0.38034 Eigenvalues --- 0.38224 0.46369 0.49254 RFO step: Lambda=-2.17361497D-05 EMin= 4.42552809D-03 Quartic linear search produced a step of -0.00583. Iteration 1 RMS(Cart)= 0.00417067 RMS(Int)= 0.00001700 Iteration 2 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86158 0.00010 0.00002 0.00015 0.00017 2.86175 R2 2.53658 -0.00117 0.00006 -0.00344 -0.00338 2.53320 R3 2.03735 -0.00002 -0.00001 0.00011 0.00010 2.03745 R4 2.93845 -0.00009 0.00000 -0.00051 -0.00051 2.93794 R5 2.09209 0.00004 0.00000 0.00007 0.00007 2.09216 R6 2.93334 0.00057 0.00002 0.00168 0.00170 2.93504 R7 2.86164 0.00010 0.00002 0.00014 0.00015 2.86179 R8 2.93819 -0.00006 0.00000 -0.00029 -0.00029 2.93790 R9 2.09209 0.00005 0.00000 0.00009 0.00009 2.09217 R10 2.93344 0.00055 0.00002 0.00156 0.00158 2.93502 R11 2.03736 -0.00003 -0.00001 0.00010 0.00009 2.03745 R12 2.08353 0.00008 0.00000 0.00021 0.00021 2.08374 R13 2.08707 -0.00001 0.00000 -0.00002 -0.00002 2.08706 R14 2.92274 -0.00016 0.00000 -0.00058 -0.00058 2.92216 R15 2.08356 0.00008 0.00000 0.00020 0.00020 2.08376 R16 2.08713 -0.00002 0.00000 -0.00005 -0.00005 2.08708 R17 2.09003 0.00011 0.00000 0.00023 0.00024 2.09027 R18 2.94591 -0.00013 0.00001 -0.00013 -0.00012 2.94579 R19 2.72859 0.00026 0.00000 0.00051 0.00051 2.72910 R20 2.09016 0.00007 0.00000 0.00006 0.00007 2.09022 R21 2.72840 0.00035 0.00001 0.00076 0.00077 2.72917 R22 2.72157 -0.00001 0.00018 -0.00013 0.00005 2.72162 R23 2.72309 -0.00057 -0.00011 -0.00387 -0.00398 2.71911 R24 2.07471 0.00007 0.00000 0.00032 0.00032 2.07502 R25 2.07641 0.00000 0.00000 0.00010 0.00010 2.07651 A1 2.00094 0.00012 -0.00001 0.00021 0.00021 2.00115 A2 2.07585 0.00011 -0.00003 0.00097 0.00094 2.07679 A3 2.20639 -0.00024 0.00003 -0.00118 -0.00114 2.20525 A4 1.87188 -0.00011 0.00001 -0.00007 -0.00006 1.87183 A5 1.95875 0.00006 0.00000 -0.00026 -0.00026 1.95849 A6 1.90255 -0.00001 -0.00001 -0.00023 -0.00024 1.90231 A7 1.94993 -0.00005 -0.00003 -0.00059 -0.00061 1.94932 A8 1.84936 0.00018 0.00001 0.00098 0.00098 1.85035 A9 1.92709 -0.00006 0.00002 0.00023 0.00025 1.92734 A10 1.87199 -0.00010 0.00001 0.00023 0.00024 1.87223 A11 1.95882 0.00005 0.00000 -0.00033 -0.00033 1.95849 A12 1.90222 -0.00001 -0.00001 -0.00032 -0.00033 1.90189 A13 1.94995 -0.00004 -0.00002 -0.00064 -0.00066 1.94929 A14 1.84966 0.00016 0.00000 0.00068 0.00068 1.85033 A15 1.92694 -0.00005 0.00002 0.00044 0.00046 1.92740 A16 2.00091 0.00013 -0.00001 0.00024 0.00023 2.00114 A17 2.20641 -0.00024 0.00003 -0.00117 -0.00114 2.20527 A18 2.07587 0.00011 -0.00003 0.00093 0.00090 2.07677 A19 1.92550 0.00004 0.00000 0.00053 0.00052 1.92602 A20 1.90603 0.00004 -0.00001 0.00042 0.00041 1.90645 A21 1.91806 -0.00003 0.00000 -0.00023 -0.00023 1.91784 A22 1.85356 -0.00001 0.00000 -0.00011 -0.00012 1.85345 A23 1.93458 0.00003 0.00001 -0.00008 -0.00008 1.93450 A24 1.92506 -0.00007 0.00000 -0.00050 -0.00050 1.92456 A25 1.91819 -0.00006 0.00000 -0.00023 -0.00023 1.91797 A26 1.92549 0.00004 0.00000 0.00038 0.00038 1.92587 A27 1.90610 0.00005 -0.00001 0.00051 0.00050 1.90660 A28 1.93453 0.00004 0.00001 -0.00018 -0.00018 1.93436 A29 1.92498 -0.00006 0.00001 -0.00036 -0.00036 1.92462 A30 1.85351 -0.00001 0.00000 -0.00010 -0.00011 1.85340 A31 1.95507 0.00005 0.00002 0.00013 0.00015 1.95522 A32 1.91448 -0.00011 0.00000 -0.00053 -0.00053 1.91395 A33 1.95066 0.00009 0.00000 -0.00014 -0.00014 1.95053 A34 1.99492 0.00004 0.00001 -0.00032 -0.00032 1.99460 A35 1.81163 0.00004 -0.00002 0.00125 0.00124 1.81287 A36 1.83150 -0.00010 -0.00002 -0.00032 -0.00035 1.83115 A37 1.91460 -0.00014 0.00000 -0.00058 -0.00059 1.91401 A38 1.95505 0.00006 0.00001 -0.00021 -0.00020 1.95485 A39 1.95097 0.00005 0.00000 -0.00018 -0.00018 1.95079 A40 1.99517 0.00001 -0.00001 -0.00076 -0.00078 1.99439 A41 1.83076 0.00002 0.00003 0.00090 0.00092 1.83168 A42 1.81167 0.00001 -0.00002 0.00100 0.00098 1.81265 A43 1.89878 -0.00001 -0.00003 0.00171 0.00165 1.90043 A44 1.89874 0.00002 0.00001 0.00186 0.00183 1.90057 A45 1.85143 0.00016 -0.00001 0.00301 0.00297 1.85440 A46 1.87188 0.00012 0.00003 0.00041 0.00045 1.87233 A47 1.91638 -0.00002 0.00004 -0.00013 -0.00009 1.91629 A48 1.87287 -0.00007 -0.00001 -0.00100 -0.00101 1.87186 A49 1.91762 -0.00020 -0.00003 -0.00163 -0.00166 1.91597 A50 2.02525 0.00003 -0.00001 -0.00030 -0.00031 2.02494 D1 -1.00638 -0.00006 0.00000 -0.00124 -0.00124 -1.00762 D2 3.12894 0.00004 0.00003 -0.00029 -0.00027 3.12868 D3 0.98852 0.00008 0.00001 -0.00025 -0.00024 0.98828 D4 2.13290 -0.00005 0.00015 0.00013 0.00029 2.13319 D5 -0.01496 0.00005 0.00018 0.00108 0.00126 -0.01370 D6 -2.15538 0.00010 0.00016 0.00112 0.00129 -2.15410 D7 -0.00063 0.00002 0.00001 0.00171 0.00172 0.00109 D8 3.13998 0.00000 0.00016 -0.00142 -0.00126 3.13872 D9 -3.13970 0.00000 -0.00015 0.00021 0.00006 -3.13965 D10 0.00090 -0.00001 0.00000 -0.00292 -0.00292 -0.00202 D11 3.09482 -0.00001 0.00001 -0.00040 -0.00039 3.09443 D12 -1.15739 0.00002 -0.00001 0.00001 0.00000 -1.15739 D13 0.95647 -0.00006 0.00000 -0.00049 -0.00049 0.95598 D14 -1.03507 -0.00004 0.00000 -0.00114 -0.00115 -1.03622 D15 0.99590 -0.00001 -0.00002 -0.00073 -0.00075 0.99515 D16 3.10977 -0.00009 -0.00001 -0.00123 -0.00125 3.10852 D17 1.06449 -0.00003 0.00001 -0.00058 -0.00057 1.06392 D18 3.09547 0.00000 0.00000 -0.00017 -0.00017 3.09529 D19 -1.07385 -0.00008 0.00000 -0.00067 -0.00067 -1.07452 D20 -0.93680 0.00004 -0.00003 -0.00100 -0.00103 -0.93783 D21 3.11129 0.00009 -0.00002 0.00064 0.00062 3.11191 D22 1.08635 0.00000 0.00000 -0.00036 -0.00037 1.08599 D23 1.07270 0.00000 -0.00002 -0.00069 -0.00070 1.07199 D24 -1.16240 0.00005 0.00000 0.00095 0.00095 -1.16146 D25 3.09585 -0.00004 0.00002 -0.00005 -0.00004 3.09581 D26 -3.09611 0.00001 -0.00003 -0.00067 -0.00070 -3.09682 D27 0.95197 0.00006 -0.00002 0.00097 0.00095 0.95292 D28 -1.07296 -0.00002 0.00000 -0.00004 -0.00004 -1.07300 D29 1.00705 0.00004 -0.00002 -0.00107 -0.00109 1.00597 D30 -2.13363 0.00005 -0.00015 0.00180 0.00165 -2.13197 D31 -3.12813 -0.00005 -0.00004 -0.00193 -0.00197 -3.13009 D32 0.01438 -0.00004 -0.00017 0.00095 0.00078 0.01515 D33 -0.98808 -0.00008 -0.00002 -0.00182 -0.00184 -0.98992 D34 2.15442 -0.00007 -0.00015 0.00105 0.00090 2.15532 D35 -0.95551 0.00006 0.00000 -0.00011 -0.00011 -0.95562 D36 -3.09387 0.00001 -0.00001 0.00002 0.00001 -3.09387 D37 1.15838 -0.00002 0.00000 -0.00038 -0.00038 1.15800 D38 -3.10898 0.00009 0.00001 0.00056 0.00056 -3.10841 D39 1.03584 0.00005 0.00000 0.00068 0.00068 1.03652 D40 -0.99509 0.00001 0.00001 0.00029 0.00030 -0.99479 D41 1.07464 0.00007 -0.00001 -0.00004 -0.00005 1.07459 D42 -1.06373 0.00003 -0.00002 0.00008 0.00007 -1.06366 D43 -3.09466 -0.00001 0.00000 -0.00031 -0.00032 -3.09498 D44 -3.10993 -0.00008 0.00003 -0.00117 -0.00114 -3.11107 D45 0.93857 -0.00008 0.00001 -0.00042 -0.00042 0.93815 D46 -1.08523 0.00005 0.00003 0.00039 0.00042 -1.08481 D47 1.16364 -0.00004 0.00002 -0.00163 -0.00161 1.16203 D48 -1.07104 -0.00004 0.00000 -0.00088 -0.00089 -1.07193 D49 -3.09485 0.00010 0.00002 -0.00007 -0.00005 -3.09489 D50 -0.95084 -0.00006 0.00004 -0.00152 -0.00148 -0.95232 D51 3.09766 -0.00006 0.00001 -0.00077 -0.00076 3.09690 D52 1.07385 0.00008 0.00003 0.00004 0.00008 1.07394 D53 -0.00076 0.00000 0.00001 0.00072 0.00072 -0.00003 D54 2.13225 0.00005 0.00001 0.00093 0.00093 2.13319 D55 -2.10326 0.00001 0.00001 0.00046 0.00047 -2.10279 D56 -2.13372 -0.00005 0.00000 0.00027 0.00027 -2.13345 D57 -0.00071 0.00000 0.00000 0.00048 0.00048 -0.00023 D58 2.04696 -0.00003 0.00001 0.00001 0.00002 2.04698 D59 2.10164 -0.00001 0.00000 0.00077 0.00077 2.10241 D60 -2.04854 0.00004 0.00000 0.00098 0.00098 -2.04755 D61 -0.00087 0.00000 0.00000 0.00052 0.00052 -0.00034 D62 -0.00129 0.00003 0.00002 0.00125 0.00127 -0.00002 D63 2.21138 0.00000 0.00001 -0.00012 -0.00010 2.21127 D64 -2.09924 0.00003 0.00000 0.00126 0.00125 -2.09798 D65 -2.21368 0.00002 -0.00002 0.00177 0.00175 -2.21193 D66 -0.00102 -0.00001 -0.00002 0.00040 0.00038 -0.00063 D67 1.97156 0.00002 -0.00003 0.00178 0.00174 1.97330 D68 2.09666 0.00002 0.00001 0.00062 0.00063 2.09730 D69 -1.97386 -0.00001 0.00001 -0.00074 -0.00074 -1.97460 D70 -0.00129 0.00003 0.00000 0.00063 0.00062 -0.00066 D71 1.80600 -0.00002 -0.00001 0.00714 0.00712 1.81312 D72 -2.36688 0.00011 0.00001 0.00799 0.00799 -2.35889 D73 -0.26776 0.00013 0.00000 0.00805 0.00804 -0.25972 D74 -1.80388 0.00003 0.00003 -0.00844 -0.00841 -1.81229 D75 0.26973 -0.00011 0.00004 -0.00869 -0.00865 0.26108 D76 2.36883 -0.00008 0.00003 -0.00870 -0.00868 2.36016 D77 0.44039 -0.00013 0.00003 -0.01316 -0.01314 0.42724 D78 2.43769 -0.00007 0.00003 -0.01270 -0.01268 2.42501 D79 -1.63078 0.00003 0.00006 -0.01288 -0.01282 -1.64360 D80 -0.44135 0.00016 -0.00003 0.01370 0.01367 -0.42768 D81 -2.43798 -0.00002 -0.00006 0.01226 0.01221 -2.42577 D82 1.62900 0.00012 -0.00002 0.01440 0.01438 1.64338 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.031292 0.001800 NO RMS Displacement 0.004169 0.001200 NO Predicted change in Energy=-1.093286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.154352 0.298514 -0.278417 2 6 0 -1.654252 0.173582 -0.112853 3 6 0 -2.550126 2.618572 -0.087568 4 6 0 -3.615625 1.557086 -0.264637 5 1 0 -3.743668 -0.596884 -0.394283 6 1 0 -4.644544 1.861821 -0.369101 7 6 0 -0.994333 0.990475 -1.259266 8 1 0 0.103648 0.973969 -1.159078 9 1 0 -1.222617 0.509368 -2.226826 10 6 0 -1.526326 2.442344 -1.244191 11 1 0 -0.698153 3.162311 -1.136112 12 1 0 -2.017579 2.679885 -2.204411 13 1 0 -2.976032 3.640358 -0.070350 14 1 0 -1.319145 -0.881598 -0.116990 15 6 0 -1.767984 2.335011 1.223961 16 1 0 -0.994271 3.100960 1.419400 17 6 0 -1.231689 0.871400 1.208806 18 1 0 -0.144890 0.783460 1.394789 19 8 0 -2.625129 2.404874 2.384161 20 8 0 -1.831970 0.242750 2.362156 21 6 0 -2.914162 1.066751 2.831507 22 1 0 -2.867061 1.072335 3.928538 23 1 0 -3.860713 0.723544 2.391393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514371 0.000000 3 C 2.405033 2.604075 0.000000 4 C 1.340510 2.405017 1.514396 0.000000 5 H 1.078172 2.244655 3.443512 2.161663 0.000000 6 H 2.161672 3.443495 2.244665 1.078170 2.618672 7 C 2.471145 1.554693 2.538517 2.860334 3.290402 8 H 3.441855 2.196684 3.300813 3.869501 4.225438 9 H 2.751792 2.183562 3.284425 3.267168 3.307220 10 C 2.859930 2.538420 1.554670 2.471514 3.856923 11 H 3.869094 3.300559 2.196565 3.442072 4.894591 12 H 3.266900 3.284536 2.183665 2.752664 4.122277 13 H 3.353060 3.710451 1.107131 2.187887 4.318381 14 H 2.187855 1.107122 3.710441 3.353029 2.456881 15 C 2.885563 2.543970 1.553145 2.496972 3.888194 16 H 3.924568 3.369409 2.219084 3.477215 4.952038 17 C 2.497331 1.553156 2.543909 2.885195 3.322016 18 H 3.477305 2.218808 3.369002 3.924053 4.249392 19 O 3.436008 3.486596 2.482084 2.952280 4.240452 20 O 2.953714 2.482345 3.487323 3.436414 3.457966 21 C 3.212399 3.324813 3.325909 3.212256 3.723102 22 H 4.287168 4.314105 4.315136 4.286962 4.716091 23 H 2.794188 3.382629 3.384379 2.794522 3.085000 6 7 8 9 10 6 H 0.000000 7 C 3.856900 0.000000 8 H 4.894657 1.102665 0.000000 9 H 4.121875 1.104422 1.764913 0.000000 10 C 3.290300 1.546341 2.195492 2.189568 0.000000 11 H 4.225349 2.195396 2.330719 2.915961 1.102680 12 H 3.307346 2.189621 2.915900 2.311625 1.104435 13 H 2.456904 3.516040 4.216561 4.186640 2.216932 14 H 4.318355 2.216970 2.559965 2.528936 3.515978 15 C 3.322100 2.927923 3.321794 3.941868 2.482276 16 H 4.249552 3.410191 3.518247 4.479224 2.794920 17 C 3.888226 2.482317 2.720390 3.454666 2.927776 18 H 4.951874 2.794355 2.572995 3.788498 3.409469 19 O 3.457368 4.234925 4.695557 5.178918 3.791268 20 O 4.241666 3.791494 4.084163 4.636933 4.235254 21 C 3.724279 4.519512 5.004054 5.362717 4.519919 22 H 4.717248 5.516079 5.892251 6.396064 5.516486 23 H 3.087134 4.649162 5.327731 5.322910 4.649851 11 12 13 14 15 11 H 0.000000 12 H 1.764903 0.000000 13 H 2.559904 2.528905 0.000000 14 H 4.216331 4.186801 4.816175 0.000000 15 C 2.720093 3.454703 2.199670 3.513713 0.000000 16 H 2.573342 3.788993 2.537259 4.280982 1.106122 17 C 3.321382 3.941865 3.513702 2.199633 1.558846 18 H 3.517171 4.478575 4.280638 2.537079 2.251872 19 O 4.084026 4.636782 2.770231 4.331541 1.444176 20 O 4.695450 5.179538 4.332401 2.770074 2.382675 21 C 5.004405 5.363445 3.879182 3.877342 2.346575 22 H 5.892609 6.396788 4.753705 4.751862 3.180732 23 H 5.328477 5.324081 3.917990 3.915103 2.887774 16 17 18 19 20 16 H 0.000000 17 C 2.252033 0.000000 18 H 2.468372 1.106099 0.000000 19 O 2.018663 2.382158 3.124008 0.000000 20 O 3.124082 1.444214 2.018515 2.303120 0.000000 21 C 3.133374 2.345642 3.132615 1.440218 1.438891 22 H 3.730741 3.179899 3.730087 2.054090 2.052603 23 H 3.848814 2.886545 3.847616 2.086526 2.085142 21 22 23 21 C 0.000000 22 H 1.098055 0.000000 23 H 1.098841 1.863280 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603444 -0.670052 1.470073 2 6 0 -0.723648 -1.302056 0.099147 3 6 0 -0.724567 1.302019 0.098780 4 6 0 -0.603147 0.670458 1.469831 5 1 0 -0.528573 -1.308985 2.335298 6 1 0 -0.529741 1.309687 2.334960 7 6 0 -2.039618 -0.773783 -0.538210 8 1 0 -2.154255 -1.166228 -1.562278 9 1 0 -2.901462 -1.156581 0.036630 10 6 0 -2.040103 0.772557 -0.538430 11 1 0 -2.154757 1.164492 -1.562708 12 1 0 -2.902376 1.155044 0.035998 13 1 0 -0.708415 2.408087 0.144534 14 1 0 -0.706590 -2.408088 0.145196 15 6 0 0.428175 0.779718 -0.801579 16 1 0 0.405753 1.234444 -1.809661 17 6 0 0.428705 -0.779128 -0.801366 18 1 0 0.405952 -1.233928 -1.809380 19 8 0 1.723447 1.151990 -0.282610 20 8 0 1.724424 -1.151130 -0.283216 21 6 0 2.326553 -0.000307 0.336022 22 1 0 3.389173 -0.000280 0.059322 23 1 0 2.108889 -0.001106 1.413089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273522 1.1682109 1.0611568 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9999054441 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000441 0.000196 -0.000103 Ang= -0.06 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) = -0.114054027523 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9970 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 0.000344281 -0.000990439 0.000088311 2 6 0.000061973 -0.000120361 -0.000043782 3 6 -0.000032665 0.000124127 0.000029223 4 6 -0.000324147 0.001005548 -0.000223758 5 1 -0.000023536 -0.000052074 0.000037498 6 1 -0.000062348 0.000019516 0.000119070 7 6 -0.000038488 -0.000097314 0.000082644 8 1 0.000031867 -0.000005660 -0.000005062 9 1 0.000012600 -0.000017774 -0.000012447 10 6 -0.000076025 0.000058887 0.000072757 11 1 0.000019004 0.000032132 -0.000009313 12 1 -0.000006063 0.000012171 0.000003024 13 1 -0.000008919 0.000010642 0.000022701 14 1 0.000003542 -0.000019831 0.000021056 15 6 0.000029005 -0.000135481 0.000165060 16 1 0.000015736 -0.000046534 -0.000003837 17 6 0.000110168 0.000087287 -0.000005718 18 1 0.000012914 0.000036601 0.000017489 19 8 -0.000178273 0.000058709 -0.000109419 20 8 0.000447236 -0.000442405 -0.000417967 21 6 -0.000177963 0.000362496 0.000120345 22 1 -0.000081734 0.000050395 0.000138536 23 1 -0.000078166 0.000069363 -0.000086411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005548 RMS 0.000218160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989649 RMS 0.000112606 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.34D-06 DEPred=-1.09D-05 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 2.0182D+00 1.1891D-01 Trust test= 5.80D-01 RLast= 3.96D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00443 0.00506 0.00620 0.00797 0.01089 Eigenvalues --- 0.01402 0.02093 0.02781 0.03301 0.03706 Eigenvalues --- 0.04119 0.04528 0.04671 0.04970 0.05025 Eigenvalues --- 0.05066 0.05144 0.05530 0.06418 0.06941 Eigenvalues --- 0.07704 0.07725 0.07944 0.07964 0.07978 Eigenvalues --- 0.08613 0.08883 0.09231 0.09626 0.10354 Eigenvalues --- 0.11065 0.11674 0.12240 0.14840 0.16000 Eigenvalues --- 0.16798 0.18392 0.21115 0.22901 0.24479 Eigenvalues --- 0.25766 0.27118 0.27198 0.27565 0.28609 Eigenvalues --- 0.29538 0.30926 0.31266 0.31462 0.31482 Eigenvalues --- 0.31521 0.31572 0.31582 0.31582 0.31582 Eigenvalues --- 0.31595 0.32202 0.33824 0.37212 0.38170 Eigenvalues --- 0.38771 0.46381 0.58466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.26661047D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70819 0.29181 Iteration 1 RMS(Cart)= 0.00132505 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 0.00000 -0.00005 0.00024 0.00019 2.86194 R2 2.53320 0.00099 0.00099 0.00059 0.00158 2.53477 R3 2.03745 0.00005 -0.00003 0.00014 0.00011 2.03756 R4 2.93794 -0.00004 0.00015 -0.00038 -0.00024 2.93771 R5 2.09216 0.00002 -0.00002 0.00012 0.00010 2.09226 R6 2.93504 -0.00002 -0.00050 0.00084 0.00035 2.93539 R7 2.86179 -0.00002 -0.00004 0.00019 0.00015 2.86194 R8 2.93790 -0.00002 0.00008 -0.00038 -0.00030 2.93760 R9 2.09217 0.00001 -0.00003 0.00012 0.00009 2.09227 R10 2.93502 0.00000 -0.00046 0.00092 0.00046 2.93548 R11 2.03745 0.00005 -0.00003 0.00014 0.00011 2.03756 R12 2.08374 0.00003 -0.00006 0.00022 0.00016 2.08390 R13 2.08706 0.00002 0.00000 0.00008 0.00009 2.08714 R14 2.92216 0.00023 0.00017 0.00008 0.00025 2.92241 R15 2.08376 0.00003 -0.00006 0.00023 0.00017 2.08393 R16 2.08708 0.00000 0.00002 0.00003 0.00005 2.08713 R17 2.09027 -0.00002 -0.00007 0.00010 0.00003 2.09030 R18 2.94579 0.00008 0.00003 -0.00004 -0.00001 2.94578 R19 2.72910 -0.00008 -0.00015 -0.00001 -0.00016 2.72894 R20 2.09022 0.00001 -0.00002 0.00010 0.00008 2.09030 R21 2.72917 -0.00015 -0.00022 -0.00006 -0.00028 2.72888 R22 2.72162 -0.00008 -0.00002 -0.00093 -0.00095 2.72067 R23 2.71911 0.00065 0.00116 0.00095 0.00211 2.72123 R24 2.07502 0.00014 -0.00009 0.00033 0.00024 2.07526 R25 2.07651 0.00008 -0.00003 0.00008 0.00006 2.07656 A1 2.00115 -0.00009 -0.00006 -0.00006 -0.00013 2.00102 A2 2.07679 0.00003 -0.00027 0.00047 0.00020 2.07699 A3 2.20525 0.00006 0.00033 -0.00041 -0.00007 2.20517 A4 1.87183 0.00006 0.00002 0.00053 0.00055 1.87237 A5 1.95849 -0.00004 0.00008 -0.00009 -0.00001 1.95847 A6 1.90231 -0.00003 0.00007 -0.00115 -0.00108 1.90123 A7 1.94932 0.00005 0.00018 -0.00021 -0.00003 1.94929 A8 1.85035 -0.00008 -0.00029 0.00062 0.00033 1.85068 A9 1.92734 0.00004 -0.00007 0.00031 0.00024 1.92758 A10 1.87223 0.00004 -0.00007 0.00005 -0.00002 1.87221 A11 1.95849 -0.00004 0.00010 -0.00014 -0.00004 1.95845 A12 1.90189 -0.00001 0.00010 -0.00057 -0.00047 1.90142 A13 1.94929 0.00004 0.00019 -0.00023 -0.00004 1.94925 A14 1.85033 -0.00007 -0.00020 0.00052 0.00033 1.85066 A15 1.92740 0.00003 -0.00014 0.00037 0.00024 1.92764 A16 2.00114 -0.00009 -0.00007 -0.00005 -0.00012 2.00102 A17 2.20527 0.00006 0.00033 -0.00040 -0.00007 2.20520 A18 2.07677 0.00003 -0.00026 0.00047 0.00020 2.07697 A19 1.92602 -0.00001 -0.00015 0.00009 -0.00006 1.92596 A20 1.90645 -0.00002 -0.00012 0.00017 0.00005 1.90649 A21 1.91784 0.00005 0.00007 0.00022 0.00028 1.91812 A22 1.85345 0.00000 0.00003 -0.00024 -0.00021 1.85324 A23 1.93450 -0.00005 0.00002 -0.00012 -0.00009 1.93441 A24 1.92456 0.00003 0.00015 -0.00013 0.00001 1.92458 A25 1.91797 0.00006 0.00007 0.00002 0.00009 1.91805 A26 1.92587 -0.00001 -0.00011 0.00022 0.00011 1.92598 A27 1.90660 -0.00003 -0.00015 0.00005 -0.00009 1.90651 A28 1.93436 -0.00005 0.00005 0.00004 0.00010 1.93445 A29 1.92462 0.00003 0.00010 -0.00016 -0.00006 1.92457 A30 1.85340 0.00000 0.00003 -0.00019 -0.00016 1.85324 A31 1.95522 0.00004 -0.00004 0.00034 0.00030 1.95552 A32 1.91395 0.00006 0.00015 0.00005 0.00021 1.91416 A33 1.95053 -0.00021 0.00004 -0.00108 -0.00104 1.94949 A34 1.99460 -0.00010 0.00009 -0.00063 -0.00053 1.99407 A35 1.81287 0.00004 -0.00036 0.00075 0.00038 1.81325 A36 1.83115 0.00016 0.00010 0.00054 0.00065 1.83180 A37 1.91401 0.00010 0.00017 -0.00008 0.00009 1.91410 A38 1.95485 0.00003 0.00006 0.00061 0.00067 1.95552 A39 1.95079 -0.00017 0.00005 -0.00128 -0.00123 1.94956 A40 1.99439 -0.00007 0.00023 -0.00045 -0.00022 1.99417 A41 1.83168 0.00004 -0.00027 0.00022 -0.00004 1.83164 A42 1.81265 0.00007 -0.00029 0.00092 0.00063 1.81329 A43 1.90043 -0.00009 -0.00048 0.00030 -0.00017 1.90026 A44 1.90057 -0.00016 -0.00053 0.00014 -0.00039 1.90018 A45 1.85440 0.00005 -0.00087 0.00119 0.00033 1.85473 A46 1.87233 -0.00005 -0.00013 0.00043 0.00030 1.87263 A47 1.91629 -0.00012 0.00003 -0.00112 -0.00110 1.91519 A48 1.87186 0.00009 0.00029 0.00058 0.00087 1.87273 A49 1.91597 0.00003 0.00048 -0.00090 -0.00042 1.91555 A50 2.02494 0.00000 0.00009 0.00000 0.00009 2.02503 D1 -1.00762 0.00007 0.00036 0.00158 0.00194 -1.00568 D2 3.12868 0.00000 0.00008 0.00153 0.00161 3.13028 D3 0.98828 0.00000 0.00007 0.00200 0.00207 0.99036 D4 2.13319 0.00007 -0.00008 0.00130 0.00121 2.13440 D5 -0.01370 0.00000 -0.00037 0.00125 0.00088 -0.01282 D6 -2.15410 0.00000 -0.00038 0.00172 0.00135 -2.15275 D7 0.00109 -0.00004 -0.00050 -0.00170 -0.00220 -0.00111 D8 3.13872 0.00003 0.00037 0.00328 0.00364 -3.14083 D9 -3.13965 -0.00004 -0.00002 -0.00140 -0.00142 -3.14106 D10 -0.00202 0.00003 0.00085 0.00358 0.00443 0.00241 D11 3.09443 0.00000 0.00011 -0.00018 -0.00007 3.09436 D12 -1.15739 -0.00002 0.00000 -0.00032 -0.00033 -1.15771 D13 0.95598 0.00004 0.00014 -0.00024 -0.00010 0.95588 D14 -1.03622 0.00002 0.00033 -0.00007 0.00027 -1.03595 D15 0.99515 0.00000 0.00022 -0.00021 0.00001 0.99516 D16 3.10852 0.00006 0.00036 -0.00013 0.00024 3.10875 D17 1.06392 0.00004 0.00017 0.00058 0.00075 1.06467 D18 3.09529 0.00003 0.00005 0.00044 0.00049 3.09578 D19 -1.07452 0.00008 0.00020 0.00052 0.00071 -1.07381 D20 -0.93783 -0.00005 0.00030 -0.00087 -0.00057 -0.93840 D21 3.11191 -0.00006 -0.00018 -0.00069 -0.00087 3.11104 D22 1.08599 -0.00005 0.00011 -0.00141 -0.00130 1.08469 D23 1.07199 -0.00004 0.00021 -0.00049 -0.00028 1.07171 D24 -1.16146 -0.00004 -0.00028 -0.00030 -0.00058 -1.16204 D25 3.09581 -0.00004 0.00001 -0.00102 -0.00101 3.09480 D26 -3.09682 -0.00001 0.00021 -0.00019 0.00002 -3.09680 D27 0.95292 -0.00001 -0.00028 0.00000 -0.00028 0.95264 D28 -1.07300 0.00000 0.00001 -0.00072 -0.00071 -1.07371 D29 1.00597 -0.00002 0.00032 0.00092 0.00123 1.00720 D30 -2.13197 -0.00009 -0.00048 -0.00367 -0.00415 -2.13612 D31 -3.13009 0.00003 0.00057 0.00058 0.00115 -3.12894 D32 0.01515 -0.00003 -0.00023 -0.00401 -0.00423 0.01092 D33 -0.98992 0.00004 0.00054 0.00056 0.00110 -0.98882 D34 2.15532 -0.00003 -0.00026 -0.00402 -0.00429 2.15104 D35 -0.95562 -0.00005 0.00003 0.00015 0.00018 -0.95544 D36 -3.09387 -0.00001 0.00000 -0.00007 -0.00007 -3.09394 D37 1.15800 0.00001 0.00011 0.00000 0.00011 1.15811 D38 -3.10841 -0.00005 -0.00016 0.00043 0.00027 -3.10815 D39 1.03652 -0.00002 -0.00020 0.00022 0.00002 1.03654 D40 -0.99479 0.00000 -0.00009 0.00028 0.00020 -0.99460 D41 1.07459 -0.00008 0.00001 -0.00022 -0.00021 1.07438 D42 -1.06366 -0.00004 -0.00002 -0.00044 -0.00046 -1.06412 D43 -3.09498 -0.00002 0.00009 -0.00037 -0.00028 -3.09525 D44 -3.11107 0.00004 0.00033 -0.00004 0.00029 -3.11078 D45 0.93815 0.00010 0.00012 0.00048 0.00060 0.93875 D46 -1.08481 -0.00002 -0.00012 0.00042 0.00029 -1.08452 D47 1.16203 0.00003 0.00047 -0.00010 0.00037 1.16240 D48 -1.07193 0.00009 0.00026 0.00042 0.00068 -1.07125 D49 -3.09489 -0.00002 0.00001 0.00036 0.00037 -3.09452 D50 -0.95232 0.00000 0.00043 -0.00035 0.00008 -0.95224 D51 3.09690 0.00006 0.00022 0.00017 0.00039 3.09729 D52 1.07394 -0.00005 -0.00002 0.00011 0.00008 1.07402 D53 -0.00003 0.00000 -0.00021 -0.00026 -0.00047 -0.00050 D54 2.13319 -0.00002 -0.00027 0.00006 -0.00021 2.13298 D55 -2.10279 -0.00003 -0.00014 -0.00024 -0.00038 -2.10316 D56 -2.13345 0.00001 -0.00008 -0.00045 -0.00053 -2.13398 D57 -0.00023 0.00000 -0.00014 -0.00012 -0.00026 -0.00050 D58 2.04698 -0.00001 -0.00001 -0.00043 -0.00043 2.04655 D59 2.10241 0.00002 -0.00023 0.00000 -0.00022 2.10219 D60 -2.04755 0.00001 -0.00029 0.00033 0.00004 -2.04751 D61 -0.00034 0.00000 -0.00015 0.00003 -0.00013 -0.00047 D62 -0.00002 -0.00003 -0.00037 -0.00006 -0.00043 -0.00045 D63 2.21127 0.00004 0.00003 0.00035 0.00038 2.21165 D64 -2.09798 0.00010 -0.00037 0.00137 0.00100 -2.09698 D65 -2.21193 -0.00005 -0.00051 -0.00008 -0.00059 -2.21251 D66 -0.00063 0.00001 -0.00011 0.00033 0.00022 -0.00041 D67 1.97330 0.00008 -0.00051 0.00135 0.00085 1.97414 D68 2.09730 -0.00015 -0.00019 -0.00100 -0.00118 2.09611 D69 -1.97460 -0.00009 0.00021 -0.00059 -0.00037 -1.97497 D70 -0.00066 -0.00002 -0.00018 0.00043 0.00025 -0.00041 D71 1.81312 0.00004 -0.00208 0.00228 0.00021 1.81333 D72 -2.35889 0.00001 -0.00233 0.00258 0.00025 -2.35863 D73 -0.25972 -0.00002 -0.00235 0.00246 0.00011 -0.25960 D74 -1.81229 -0.00007 0.00245 -0.00275 -0.00029 -1.81258 D75 0.26108 -0.00002 0.00253 -0.00338 -0.00085 0.26023 D76 2.36016 -0.00006 0.00253 -0.00337 -0.00083 2.35932 D77 0.42724 -0.00001 0.00384 -0.00453 -0.00069 0.42656 D78 2.42501 0.00010 0.00370 -0.00310 0.00060 2.42562 D79 -1.64360 -0.00001 0.00374 -0.00354 0.00020 -1.64341 D80 -0.42768 -0.00001 -0.00399 0.00482 0.00083 -0.42685 D81 -2.42577 -0.00002 -0.00356 0.00350 -0.00007 -2.42584 D82 1.64338 -0.00010 -0.00420 0.00369 -0.00050 1.64288 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.008452 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-3.370402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153810 0.297967 -0.276631 2 6 0 -1.653359 0.173409 -0.113044 3 6 0 -2.549624 2.618868 -0.087559 4 6 0 -3.615281 1.557370 -0.264291 5 1 0 -3.743366 -0.597560 -0.390805 6 1 0 -4.644772 1.861765 -0.364629 7 6 0 -0.994447 0.990455 -1.259758 8 1 0 0.103696 0.973904 -1.160418 9 1 0 -1.223284 0.509394 -2.227261 10 6 0 -1.526272 2.442524 -1.244350 11 1 0 -0.697941 3.162509 -1.136685 12 1 0 -2.017854 2.680171 -2.204403 13 1 0 -2.975525 3.640709 -0.070365 14 1 0 -1.318001 -0.881745 -0.117510 15 6 0 -1.767559 2.334820 1.224198 16 1 0 -0.993728 3.100516 1.420258 17 6 0 -1.230832 0.871375 1.208765 18 1 0 -0.144065 0.783913 1.395410 19 8 0 -2.625980 2.404698 2.383350 20 8 0 -1.832287 0.241945 2.360888 21 6 0 -2.915268 1.066962 2.830067 22 1 0 -2.870101 1.072255 3.927305 23 1 0 -3.861317 0.724663 2.388094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514473 0.000000 3 C 2.405695 2.604651 0.000000 4 C 1.341344 2.405694 1.514475 0.000000 5 H 1.078230 2.244922 3.444181 2.162438 0.000000 6 H 2.162447 3.444182 2.244909 1.078228 2.619446 7 C 2.471624 1.554567 2.538573 2.860265 3.291416 8 H 3.442284 2.196594 3.301066 3.869660 4.226309 9 H 2.752560 2.183521 3.284415 3.266979 3.308886 10 C 2.860854 2.538678 1.554513 2.471431 3.858258 11 H 3.869959 3.300815 2.196575 3.442153 4.895821 12 H 3.268271 3.284888 2.183476 2.752543 4.124324 13 H 3.353842 3.711080 1.107180 2.187966 4.319165 14 H 2.187975 1.107174 3.711076 3.353852 2.457203 15 C 2.884952 2.544200 1.553389 2.496819 3.887274 16 H 3.924242 3.369583 2.219530 3.477290 4.951387 17 C 2.496606 1.553340 2.544288 2.885495 3.321027 18 H 3.477129 2.219485 3.369417 3.924561 4.248999 19 O 3.434009 3.486635 2.481348 2.950709 4.237693 20 O 2.950605 2.481341 3.487008 3.435255 3.453810 21 C 3.209334 3.324568 3.324854 3.210229 3.718924 22 H 4.284051 4.314256 4.314378 4.284870 4.711364 23 H 2.789874 3.381516 3.381924 2.790893 3.079686 6 7 8 9 10 6 H 0.000000 7 C 3.858148 0.000000 8 H 4.895869 1.102752 0.000000 9 H 4.123698 1.104467 1.764880 0.000000 10 C 3.291843 1.546474 2.195606 2.189728 0.000000 11 H 4.226758 2.195651 2.330917 2.916223 1.102770 12 H 3.309873 2.189716 2.915857 2.311738 1.104460 13 H 2.457157 3.516130 4.216831 4.186607 2.216804 14 H 4.319180 2.216878 2.559749 2.528891 3.516235 15 C 3.320619 2.928320 3.322662 3.942206 2.482650 16 H 4.248582 3.410989 3.519475 4.480068 2.795835 17 C 3.887342 2.482672 2.721122 3.455049 2.928065 18 H 4.951349 2.795661 2.574827 3.789963 3.410251 19 O 3.452779 4.234881 4.696445 5.178558 3.790909 20 O 4.238199 3.790952 4.084531 4.636111 4.234847 21 C 3.718733 4.519079 5.004675 5.361927 4.519110 22 H 4.710995 5.516375 5.893901 6.395897 5.516297 23 H 3.079657 4.647194 5.326855 5.320438 4.647379 11 12 13 14 15 11 H 0.000000 12 H 1.764891 0.000000 13 H 2.559903 2.528614 0.000000 14 H 4.216537 4.187142 4.816866 0.000000 15 C 2.720832 3.455029 2.200096 3.514053 0.000000 16 H 2.574742 3.789947 2.537969 4.281155 1.106140 17 C 3.321807 3.942190 3.514163 2.200008 1.558841 18 H 3.517954 4.479456 4.280998 2.538005 2.251745 19 O 4.084392 4.636074 2.769589 4.331953 1.444092 20 O 4.695684 5.178925 4.332387 2.769409 2.382515 21 C 5.004297 5.362247 3.878184 3.877748 2.345957 22 H 5.893339 6.396059 4.752835 4.752647 3.180638 23 H 5.326736 5.321034 3.915606 3.914978 2.886361 16 17 18 19 20 16 H 0.000000 17 C 2.251670 0.000000 18 H 2.467629 1.106141 0.000000 19 O 2.018900 2.382681 3.124559 0.000000 20 O 3.124003 1.444063 2.018903 2.303900 0.000000 21 C 3.132926 2.346103 3.133357 1.439716 1.440010 22 H 3.730939 3.180883 3.731609 2.053971 2.054297 23 H 3.847656 2.886485 3.847973 2.085329 2.085838 21 22 23 21 C 0.000000 22 H 1.098180 0.000000 23 H 1.098870 1.863464 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600553 -0.670168 1.469997 2 6 0 -0.723910 -1.302314 0.099303 3 6 0 -0.724270 1.302337 0.098397 4 6 0 -0.601525 0.671176 1.469603 5 1 0 -0.523393 -1.308901 2.335241 6 1 0 -0.523209 1.310545 2.334270 7 6 0 -2.040407 -0.773561 -0.536256 8 1 0 -2.156730 -1.166373 -1.560087 9 1 0 -2.901702 -1.155862 0.039822 10 6 0 -2.040422 0.772913 -0.537184 11 1 0 -2.156245 1.164544 -1.561544 12 1 0 -2.901992 1.155876 0.038028 13 1 0 -0.707973 2.408465 0.143823 14 1 0 -0.707329 -2.408401 0.145467 15 6 0 0.428000 0.779221 -0.802513 16 1 0 0.405472 1.233407 -1.810855 17 6 0 0.427965 -0.779620 -0.802274 18 1 0 0.405001 -1.234222 -1.810419 19 8 0 1.722935 1.151913 -0.283240 20 8 0 1.723126 -1.151986 -0.283411 21 6 0 2.325771 0.000151 0.335481 22 1 0 3.388786 0.000366 0.059802 23 1 0 2.106938 0.000330 1.412341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269904 1.1687330 1.0613891 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0073226887 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000333 0.000069 Ang= 0.04 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) = -0.114057000131 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9970 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 0.000070768 -0.000018316 -0.000163618 2 6 -0.000042182 -0.000011817 0.000015869 3 6 -0.000038486 -0.000013021 -0.000020137 4 6 0.000005389 0.000046635 0.000179875 5 1 0.000006870 0.000026219 0.000050474 6 1 0.000031236 -0.000012844 -0.000044113 7 6 -0.000006726 -0.000033909 0.000061672 8 1 -0.000007673 0.000002759 0.000001629 9 1 0.000001342 0.000001411 0.000008419 10 6 -0.000007852 0.000012289 0.000047602 11 1 -0.000007449 -0.000015092 -0.000001832 12 1 0.000002703 0.000001853 0.000002553 13 1 0.000013991 -0.000021948 0.000048554 14 1 -0.000002720 0.000022495 0.000038542 15 6 0.000046746 0.000003008 -0.000084508 16 1 -0.000029011 -0.000026184 -0.000016617 17 6 0.000009820 0.000057353 -0.000038049 18 1 -0.000042348 0.000008233 -0.000010183 19 8 0.000034864 0.000161992 -0.000078621 20 8 -0.000021357 -0.000036710 -0.000012144 21 6 0.000034963 -0.000077134 0.000033421 22 1 0.000010392 -0.000017963 0.000007738 23 1 -0.000063281 -0.000059311 -0.000026525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179875 RMS 0.000048269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151210 RMS 0.000025880 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.97D-06 DEPred=-3.37D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 2.0182D+00 3.6354D-02 Trust test= 8.82D-01 RLast= 1.21D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00470 0.00504 0.00617 0.00797 0.01135 Eigenvalues --- 0.01474 0.02093 0.02787 0.03300 0.03712 Eigenvalues --- 0.04119 0.04530 0.04681 0.04971 0.05063 Eigenvalues --- 0.05081 0.05145 0.05421 0.06324 0.06943 Eigenvalues --- 0.07682 0.07718 0.07965 0.07975 0.08016 Eigenvalues --- 0.08618 0.08776 0.09293 0.09616 0.10360 Eigenvalues --- 0.11078 0.11679 0.12281 0.14741 0.16000 Eigenvalues --- 0.16792 0.18407 0.20290 0.23218 0.25687 Eigenvalues --- 0.26967 0.27120 0.27487 0.27894 0.28638 Eigenvalues --- 0.29516 0.31022 0.31304 0.31461 0.31480 Eigenvalues --- 0.31526 0.31571 0.31582 0.31582 0.31583 Eigenvalues --- 0.31659 0.32344 0.34018 0.37377 0.38230 Eigenvalues --- 0.38442 0.46348 0.57354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.54712377D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82690 0.11612 0.05697 Iteration 1 RMS(Cart)= 0.00045681 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 -0.00006 -0.00004 -0.00010 -0.00014 2.86180 R2 2.53477 0.00002 -0.00008 0.00021 0.00013 2.53490 R3 2.03756 -0.00003 -0.00002 -0.00005 -0.00007 2.03749 R4 2.93771 -0.00007 0.00007 -0.00040 -0.00033 2.93738 R5 2.09226 -0.00002 -0.00002 -0.00002 -0.00004 2.09221 R6 2.93539 -0.00009 -0.00016 0.00009 -0.00007 2.93532 R7 2.86194 -0.00006 -0.00003 -0.00012 -0.00016 2.86179 R8 2.93760 -0.00005 0.00007 -0.00016 -0.00009 2.93751 R9 2.09227 -0.00002 -0.00002 -0.00003 -0.00005 2.09221 R10 2.93548 -0.00012 -0.00017 -0.00012 -0.00029 2.93519 R11 2.03756 -0.00003 -0.00002 -0.00005 -0.00007 2.03749 R12 2.08390 -0.00001 -0.00004 0.00006 0.00002 2.08391 R13 2.08714 -0.00001 -0.00001 0.00001 -0.00001 2.08713 R14 2.92241 0.00000 -0.00001 0.00009 0.00008 2.92249 R15 2.08393 -0.00002 -0.00004 0.00004 0.00000 2.08393 R16 2.08713 0.00000 0.00000 0.00000 0.00000 2.08712 R17 2.09030 -0.00004 -0.00002 -0.00008 -0.00010 2.09020 R18 2.94578 -0.00003 0.00001 -0.00015 -0.00014 2.94564 R19 2.72894 -0.00003 0.00000 -0.00006 -0.00006 2.72888 R20 2.09030 -0.00004 -0.00002 -0.00008 -0.00010 2.09020 R21 2.72888 -0.00001 0.00001 -0.00004 -0.00004 2.72885 R22 2.72067 0.00015 0.00016 0.00010 0.00026 2.72093 R23 2.72123 -0.00003 -0.00014 0.00029 0.00015 2.72137 R24 2.07526 0.00001 -0.00006 0.00014 0.00008 2.07534 R25 2.07656 0.00008 -0.00002 0.00022 0.00021 2.07677 A1 2.00102 0.00000 0.00001 0.00004 0.00004 2.00107 A2 2.07699 0.00001 -0.00009 0.00014 0.00005 2.07703 A3 2.20517 -0.00001 0.00008 -0.00017 -0.00010 2.20508 A4 1.87237 0.00001 -0.00009 -0.00007 -0.00017 1.87221 A5 1.95847 0.00001 0.00002 0.00009 0.00011 1.95858 A6 1.90123 0.00000 0.00020 -0.00008 0.00012 1.90135 A7 1.94929 0.00001 0.00004 0.00021 0.00025 1.94954 A8 1.85068 -0.00002 -0.00011 -0.00004 -0.00016 1.85052 A9 1.92758 0.00000 -0.00006 -0.00011 -0.00017 1.92741 A10 1.87221 0.00001 -0.00001 0.00037 0.00036 1.87257 A11 1.95845 0.00001 0.00003 0.00008 0.00010 1.95855 A12 1.90142 -0.00001 0.00010 -0.00053 -0.00043 1.90099 A13 1.94925 0.00002 0.00004 0.00022 0.00027 1.94952 A14 1.85066 -0.00002 -0.00009 -0.00003 -0.00013 1.85053 A15 1.92764 -0.00001 -0.00007 -0.00012 -0.00019 1.92745 A16 2.00102 0.00000 0.00001 0.00003 0.00004 2.00106 A17 2.20520 -0.00001 0.00008 -0.00018 -0.00010 2.20509 A18 2.07697 0.00001 -0.00009 0.00015 0.00006 2.07703 A19 1.92596 0.00000 -0.00002 0.00011 0.00009 1.92605 A20 1.90649 -0.00001 -0.00003 0.00000 -0.00003 1.90646 A21 1.91812 0.00001 -0.00004 -0.00002 -0.00005 1.91807 A22 1.85324 0.00000 0.00004 -0.00005 -0.00001 1.85323 A23 1.93441 -0.00001 0.00002 0.00000 0.00002 1.93443 A24 1.92458 0.00000 0.00003 -0.00004 -0.00001 1.92456 A25 1.91805 0.00000 0.00000 0.00016 0.00016 1.91821 A26 1.92598 0.00000 -0.00004 -0.00001 -0.00005 1.92594 A27 1.90651 0.00000 -0.00001 0.00007 0.00005 1.90656 A28 1.93445 0.00000 -0.00001 -0.00013 -0.00013 1.93432 A29 1.92457 0.00000 0.00003 -0.00001 0.00002 1.92459 A30 1.85324 0.00000 0.00003 -0.00009 -0.00006 1.85318 A31 1.95552 0.00000 -0.00006 0.00024 0.00018 1.95570 A32 1.91416 0.00002 -0.00001 0.00000 -0.00001 1.91415 A33 1.94949 -0.00004 0.00019 -0.00072 -0.00053 1.94896 A34 1.99407 0.00000 0.00011 -0.00012 -0.00001 1.99406 A35 1.81325 0.00001 -0.00014 0.00037 0.00024 1.81349 A36 1.83180 0.00001 -0.00009 0.00020 0.00011 1.83190 A37 1.91410 0.00001 0.00002 0.00017 0.00018 1.91429 A38 1.95552 0.00001 -0.00010 0.00017 0.00006 1.95558 A39 1.94956 -0.00005 0.00022 -0.00067 -0.00045 1.94911 A40 1.99417 -0.00001 0.00008 -0.00023 -0.00015 1.99403 A41 1.83164 0.00004 -0.00005 0.00022 0.00017 1.83181 A42 1.81329 0.00000 -0.00017 0.00031 0.00015 1.81343 A43 1.90026 -0.00003 -0.00007 -0.00005 -0.00012 1.90015 A44 1.90018 -0.00001 -0.00004 -0.00005 -0.00008 1.90010 A45 1.85473 -0.00001 -0.00023 0.00038 0.00015 1.85488 A46 1.87263 0.00002 -0.00008 0.00016 0.00009 1.87272 A47 1.91519 0.00003 0.00019 -0.00023 -0.00003 1.91516 A48 1.87273 -0.00002 -0.00009 0.00011 0.00002 1.87275 A49 1.91555 -0.00002 0.00017 -0.00038 -0.00021 1.91534 A50 2.02503 0.00000 0.00000 0.00000 0.00000 2.02503 D1 -1.00568 -0.00002 -0.00026 -0.00129 -0.00155 -1.00723 D2 3.13028 -0.00004 -0.00026 -0.00156 -0.00182 3.12846 D3 0.99036 -0.00004 -0.00035 -0.00142 -0.00176 0.98860 D4 2.13440 0.00002 -0.00023 0.00266 0.00243 2.13683 D5 -0.01282 0.00000 -0.00022 0.00239 0.00217 -0.01066 D6 -2.15275 0.00000 -0.00031 0.00253 0.00222 -2.15052 D7 -0.00111 0.00003 0.00028 0.00211 0.00239 0.00128 D8 -3.14083 0.00000 -0.00056 -0.00072 -0.00128 3.14108 D9 -3.14106 -0.00001 0.00024 -0.00218 -0.00194 3.14018 D10 0.00241 -0.00004 -0.00060 -0.00500 -0.00560 -0.00319 D11 3.09436 -0.00001 0.00003 -0.00029 -0.00026 3.09410 D12 -1.15771 -0.00001 0.00006 -0.00029 -0.00024 -1.15795 D13 0.95588 -0.00001 0.00005 -0.00035 -0.00030 0.95557 D14 -1.03595 0.00001 0.00002 -0.00009 -0.00007 -1.03603 D15 0.99516 0.00001 0.00004 -0.00010 -0.00005 0.99511 D16 3.10875 0.00001 0.00003 -0.00015 -0.00012 3.10863 D17 1.06467 0.00000 -0.00010 -0.00014 -0.00024 1.06443 D18 3.09578 0.00000 -0.00007 -0.00014 -0.00022 3.09557 D19 -1.07381 0.00000 -0.00009 -0.00020 -0.00029 -1.07410 D20 -0.93840 0.00000 0.00016 -0.00024 -0.00008 -0.93848 D21 3.11104 0.00001 0.00012 -0.00019 -0.00008 3.11096 D22 1.08469 0.00003 0.00025 -0.00026 -0.00002 1.08468 D23 1.07171 0.00000 0.00009 -0.00038 -0.00029 1.07142 D24 -1.16204 0.00000 0.00005 -0.00034 -0.00029 -1.16233 D25 3.09480 0.00002 0.00018 -0.00041 -0.00023 3.09457 D26 -3.09680 0.00000 0.00004 -0.00022 -0.00018 -3.09698 D27 0.95264 0.00000 -0.00001 -0.00018 -0.00018 0.95246 D28 -1.07371 0.00002 0.00012 -0.00025 -0.00012 -1.07383 D29 1.00720 -0.00003 -0.00015 -0.00174 -0.00189 1.00531 D30 -2.13612 -0.00001 0.00062 0.00087 0.00149 -2.13463 D31 -3.12894 0.00000 -0.00009 -0.00115 -0.00124 -3.13018 D32 0.01092 0.00003 0.00069 0.00145 0.00214 0.01305 D33 -0.98882 -0.00001 -0.00009 -0.00163 -0.00171 -0.99054 D34 2.15104 0.00002 0.00069 0.00098 0.00167 2.15270 D35 -0.95544 0.00001 -0.00003 0.00002 0.00000 -0.95544 D36 -3.09394 0.00002 0.00001 0.00008 0.00009 -3.09384 D37 1.15811 0.00001 0.00000 0.00016 0.00016 1.15827 D38 -3.10815 -0.00002 -0.00008 -0.00047 -0.00055 -3.10869 D39 1.03654 -0.00001 -0.00004 -0.00041 -0.00045 1.03609 D40 -0.99460 -0.00001 -0.00005 -0.00033 -0.00038 -0.99498 D41 1.07438 0.00000 0.00004 -0.00043 -0.00039 1.07400 D42 -1.06412 0.00000 0.00008 -0.00037 -0.00029 -1.06441 D43 -3.09525 0.00000 0.00007 -0.00029 -0.00023 -3.09548 D44 -3.11078 0.00000 0.00002 0.00001 0.00003 -3.11075 D45 0.93875 -0.00001 -0.00008 -0.00001 -0.00009 0.93866 D46 -1.08452 -0.00001 -0.00007 0.00017 0.00009 -1.08443 D47 1.16240 0.00000 0.00003 -0.00015 -0.00012 1.16228 D48 -1.07125 -0.00001 -0.00007 -0.00017 -0.00024 -1.07148 D49 -3.09452 -0.00001 -0.00006 0.00001 -0.00005 -3.09457 D50 -0.95224 0.00000 0.00007 -0.00033 -0.00026 -0.95250 D51 3.09729 -0.00001 -0.00002 -0.00035 -0.00038 3.09692 D52 1.07402 -0.00001 -0.00002 -0.00017 -0.00019 1.07383 D53 -0.00050 0.00000 0.00004 0.00062 0.00066 0.00015 D54 2.13298 0.00000 -0.00002 0.00063 0.00061 2.13359 D55 -2.10316 0.00000 0.00004 0.00044 0.00047 -2.10269 D56 -2.13398 0.00000 0.00008 0.00049 0.00057 -2.13341 D57 -0.00050 0.00000 0.00002 0.00050 0.00052 0.00003 D58 2.04655 0.00000 0.00007 0.00031 0.00038 2.04693 D59 2.10219 0.00000 -0.00001 0.00058 0.00058 2.10277 D60 -2.04751 0.00000 -0.00006 0.00060 0.00053 -2.04698 D61 -0.00047 0.00000 -0.00001 0.00040 0.00040 -0.00007 D62 -0.00045 0.00001 0.00000 0.00058 0.00058 0.00014 D63 2.21165 0.00002 -0.00006 0.00076 0.00070 2.21236 D64 -2.09698 0.00004 -0.00025 0.00116 0.00092 -2.09606 D65 -2.21251 -0.00001 0.00000 0.00036 0.00036 -2.21215 D66 -0.00041 0.00000 -0.00006 0.00054 0.00048 0.00007 D67 1.97414 0.00002 -0.00025 0.00094 0.00069 1.97484 D68 2.09611 -0.00003 0.00017 -0.00015 0.00001 2.09613 D69 -1.97497 -0.00002 0.00011 0.00003 0.00014 -1.97483 D70 -0.00041 0.00001 -0.00008 0.00043 0.00035 -0.00007 D71 1.81333 0.00000 -0.00044 0.00023 -0.00021 1.81312 D72 -2.35863 -0.00001 -0.00050 0.00037 -0.00013 -2.35877 D73 -0.25960 0.00000 -0.00048 0.00049 0.00001 -0.25959 D74 -1.81258 0.00000 0.00053 -0.00120 -0.00067 -1.81325 D75 0.26023 0.00001 0.00064 -0.00122 -0.00058 0.25965 D76 2.35932 0.00002 0.00064 -0.00124 -0.00060 2.35873 D77 0.42656 0.00000 0.00087 -0.00122 -0.00035 0.42620 D78 2.42562 -0.00001 0.00062 -0.00084 -0.00022 2.42540 D79 -1.64341 0.00002 0.00070 -0.00087 -0.00018 -1.64358 D80 -0.42685 0.00000 -0.00092 0.00152 0.00060 -0.42625 D81 -2.42584 -0.00001 -0.00068 0.00110 0.00042 -2.42542 D82 1.64288 0.00003 -0.00073 0.00127 0.00054 1.64342 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002449 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-5.323773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153540 0.297970 -0.277297 2 6 0 -1.653216 0.173353 -0.113279 3 6 0 -2.549621 2.618882 -0.087327 4 6 0 -3.615273 1.557328 -0.263034 5 1 0 -3.743367 -0.597579 -0.389509 6 1 0 -4.644647 1.861644 -0.364411 7 6 0 -0.994240 0.990527 -1.259627 8 1 0 0.103893 0.974312 -1.160033 9 1 0 -1.222692 0.509440 -2.227203 10 6 0 -1.526558 2.442462 -1.244298 11 1 0 -0.698343 3.162624 -1.136951 12 1 0 -2.018346 2.679872 -2.204302 13 1 0 -2.975498 3.640696 -0.069735 14 1 0 -1.317808 -0.881761 -0.117517 15 6 0 -1.767201 2.334819 1.224032 16 1 0 -0.993176 3.100284 1.419925 17 6 0 -1.230869 0.871310 1.208550 18 1 0 -0.144218 0.783710 1.395488 19 8 0 -2.625789 2.404962 2.383004 20 8 0 -1.832909 0.241589 2.360183 21 6 0 -2.915499 1.067126 2.829592 22 1 0 -2.870321 1.072167 3.926872 23 1 0 -3.861739 0.725153 2.387504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514399 0.000000 3 C 2.405709 2.604769 0.000000 4 C 1.341410 2.405718 1.514392 0.000000 5 H 1.078191 2.244854 3.444121 2.162413 0.000000 6 H 2.162420 3.444132 2.244843 1.078191 2.619296 7 C 2.471272 1.554393 2.538707 2.860817 3.291942 8 H 3.442025 2.196512 3.300977 3.869976 4.226815 9 H 2.752278 2.183342 3.284746 3.268100 3.310048 10 C 2.860246 2.538523 1.554466 2.471654 3.858336 11 H 3.869528 3.300822 2.196496 3.442265 4.895914 12 H 3.267334 3.284559 2.183473 2.752962 4.124422 13 H 3.353893 3.711171 1.107152 2.187944 4.319127 14 H 2.187969 1.107151 3.711169 3.353905 2.457250 15 C 2.885252 2.544274 1.553234 2.496243 3.886864 16 H 3.924372 3.369464 2.219477 3.476846 4.950939 17 C 2.496622 1.553303 2.544093 2.884711 3.320252 18 H 3.477093 2.219457 3.369355 3.923952 4.248299 19 O 3.434405 3.486747 2.480746 2.949420 4.236870 20 O 2.950177 2.480919 3.486474 3.433549 3.451791 21 C 3.209521 3.324557 3.324189 3.208476 3.717421 22 H 4.284230 4.314167 4.313812 4.283182 4.709714 23 H 2.790196 3.381711 3.381220 2.789016 3.078220 6 7 8 9 10 6 H 0.000000 7 C 3.858202 0.000000 8 H 4.895815 1.102760 0.000000 9 H 4.124103 1.104463 1.764875 0.000000 10 C 3.291509 1.546516 2.195663 2.189751 0.000000 11 H 4.226427 2.195589 2.330843 2.915987 1.102768 12 H 3.309404 2.189769 2.916047 2.311788 1.104458 13 H 2.457218 3.516336 4.216753 4.187095 2.216933 14 H 4.319153 2.216884 2.559899 2.528886 3.516201 15 C 3.320654 2.927995 3.322009 3.942020 2.482367 16 H 4.248685 3.410437 3.518452 4.479587 2.795588 17 C 3.887010 2.482358 2.720732 3.454767 2.927868 18 H 4.951065 2.795523 2.574602 3.789752 3.410394 19 O 3.452429 4.234542 4.695854 5.178388 3.790387 20 O 4.237199 3.790422 4.084117 4.635539 4.234380 21 C 3.717911 4.518719 5.004244 5.361696 4.518549 22 H 4.710267 5.515988 5.893398 6.395623 5.515832 23 H 3.078569 4.646992 5.326663 5.320397 4.646741 11 12 13 14 15 11 H 0.000000 12 H 1.764850 0.000000 13 H 2.559870 2.528972 0.000000 14 H 4.216638 4.186963 4.816933 0.000000 15 C 2.720655 3.454795 2.199802 3.513986 0.000000 16 H 2.574574 3.789821 2.537860 4.280864 1.106085 17 C 3.321909 3.941899 3.513864 2.199834 1.558766 18 H 3.518456 4.479539 4.280816 2.537773 2.251535 19 O 4.084016 4.635508 2.768621 4.331971 1.444060 20 O 4.695704 5.178236 4.331736 2.768798 2.382597 21 C 5.004034 5.361522 3.877236 3.877657 2.345945 22 H 5.893200 6.395457 4.751976 4.752390 3.180646 23 H 5.326361 5.320122 3.914567 3.915212 2.886483 16 17 18 19 20 16 H 0.000000 17 C 2.251556 0.000000 18 H 2.467354 1.106088 0.000000 19 O 2.019014 2.382695 3.124395 0.000000 20 O 3.124319 1.444043 2.018962 2.304206 0.000000 21 C 3.133084 2.346082 3.133205 1.439854 1.440089 22 H 3.731181 3.180790 3.731321 2.054183 2.054410 23 H 3.847870 2.886654 3.848049 2.085510 2.085841 21 22 23 21 C 0.000000 22 H 1.098221 0.000000 23 H 1.098980 1.863594 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600962 -0.670667 1.469756 2 6 0 -0.724265 -1.302330 0.098916 3 6 0 -0.723721 1.302439 0.098910 4 6 0 -0.599781 0.670743 1.469670 5 1 0 -0.521750 -1.309618 2.334605 6 1 0 -0.522207 1.309679 2.334678 7 6 0 -2.040477 -0.773042 -0.536360 8 1 0 -2.156860 -1.165163 -1.560457 9 1 0 -2.901855 -1.155558 0.039441 10 6 0 -2.040209 0.773474 -0.536243 11 1 0 -2.156488 1.165680 -1.560328 12 1 0 -2.901484 1.156230 0.039543 13 1 0 -0.706847 2.408519 0.144614 14 1 0 -0.707645 -2.408414 0.144590 15 6 0 0.427814 0.779304 -0.802662 16 1 0 0.404963 1.233553 -1.810908 17 6 0 0.427558 -0.779462 -0.802563 18 1 0 0.404626 -1.233801 -1.810769 19 8 0 1.722757 1.151911 -0.283435 20 8 0 1.722429 -1.152295 -0.283366 21 6 0 2.325501 -0.000112 0.335210 22 1 0 3.388516 -0.000216 0.059370 23 1 0 2.106795 0.000104 1.412208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269673 1.1690525 1.0615937 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0222751283 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 -0.000096 0.000096 Ang= -0.02 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) = -0.114057047046 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9970 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 -0.000042280 0.000030520 0.000220336 2 6 -0.000023991 -0.000011743 -0.000025215 3 6 -0.000026662 -0.000004380 0.000004597 4 6 0.000039595 -0.000034920 -0.000224702 5 1 0.000009730 0.000012874 -0.000071457 6 1 0.000001640 -0.000010248 0.000052976 7 6 0.000015516 0.000006908 -0.000017674 8 1 -0.000008678 0.000007934 -0.000002119 9 1 0.000005882 0.000005288 -0.000006227 10 6 0.000007025 0.000022509 0.000001187 11 1 -0.000004856 -0.000006280 -0.000002115 12 1 -0.000001267 -0.000005144 0.000002827 13 1 0.000004320 -0.000004524 0.000015436 14 1 -0.000002632 0.000005120 0.000021244 15 6 0.000042250 0.000003811 -0.000016956 16 1 -0.000015809 -0.000007323 -0.000000187 17 6 0.000012980 0.000013724 -0.000003474 18 1 -0.000013698 -0.000004362 -0.000004989 19 8 0.000042231 0.000038105 0.000015877 20 8 -0.000061601 0.000044361 0.000048407 21 6 0.000026660 -0.000064174 0.000018085 22 1 0.000013099 -0.000007668 -0.000025506 23 1 -0.000019451 -0.000030387 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224702 RMS 0.000044902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081698 RMS 0.000015504 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.69D-08 DEPred=-5.32D-07 R= 8.81D-02 Trust test= 8.81D-02 RLast= 9.79D-03 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00479 0.00557 0.00645 0.00802 0.01447 Eigenvalues --- 0.02073 0.02096 0.02793 0.03299 0.03717 Eigenvalues --- 0.04118 0.04530 0.04650 0.04822 0.04977 Eigenvalues --- 0.05065 0.05145 0.05420 0.06444 0.06945 Eigenvalues --- 0.07624 0.07718 0.07967 0.07977 0.08027 Eigenvalues --- 0.08587 0.08629 0.09180 0.09577 0.10364 Eigenvalues --- 0.11073 0.11678 0.12278 0.14552 0.16000 Eigenvalues --- 0.16788 0.18409 0.19851 0.23118 0.25773 Eigenvalues --- 0.27089 0.27201 0.27471 0.28218 0.28564 Eigenvalues --- 0.29445 0.30721 0.31377 0.31462 0.31474 Eigenvalues --- 0.31527 0.31575 0.31582 0.31582 0.31587 Eigenvalues --- 0.31680 0.32394 0.34351 0.37232 0.38098 Eigenvalues --- 0.38370 0.46310 0.56798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.28079667D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50447 0.45098 0.03240 0.01215 Iteration 1 RMS(Cart)= 0.00026176 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86180 0.00000 0.00006 -0.00012 -0.00006 2.86174 R2 2.53490 -0.00005 -0.00009 -0.00001 -0.00010 2.53480 R3 2.03749 -0.00001 0.00003 -0.00006 -0.00003 2.03745 R4 2.93738 0.00003 0.00018 -0.00010 0.00008 2.93746 R5 2.09221 -0.00001 0.00002 -0.00004 -0.00002 2.09219 R6 2.93532 0.00000 0.00000 -0.00012 -0.00012 2.93519 R7 2.86179 0.00000 0.00007 -0.00012 -0.00005 2.86174 R8 2.93751 -0.00001 0.00006 -0.00012 -0.00006 2.93745 R9 2.09221 -0.00001 0.00002 -0.00005 -0.00003 2.09219 R10 2.93519 0.00003 0.00011 -0.00009 0.00001 2.93520 R11 2.03749 -0.00001 0.00003 -0.00006 -0.00003 2.03745 R12 2.08391 -0.00001 -0.00002 -0.00001 -0.00002 2.08389 R13 2.08713 0.00000 0.00000 -0.00001 -0.00001 2.08713 R14 2.92249 -0.00001 -0.00004 0.00007 0.00003 2.92252 R15 2.08393 -0.00001 -0.00001 -0.00002 -0.00003 2.08390 R16 2.08712 0.00000 0.00000 -0.00001 -0.00001 2.08711 R17 2.09020 -0.00002 0.00005 -0.00010 -0.00005 2.09015 R18 2.94564 -0.00001 0.00007 -0.00014 -0.00007 2.94557 R19 2.72888 0.00002 0.00003 -0.00002 0.00001 2.72889 R20 2.09020 -0.00001 0.00005 -0.00009 -0.00005 2.09016 R21 2.72885 0.00003 0.00002 0.00001 0.00003 2.72888 R22 2.72093 0.00005 -0.00009 0.00032 0.00023 2.72116 R23 2.72137 -0.00008 -0.00012 -0.00012 -0.00024 2.72113 R24 2.07534 -0.00002 -0.00005 0.00002 -0.00003 2.07531 R25 2.07677 0.00003 -0.00011 0.00018 0.00008 2.07685 A1 2.00107 0.00000 -0.00002 0.00004 0.00002 2.00109 A2 2.07703 0.00000 -0.00004 0.00006 0.00001 2.07705 A3 2.20508 -0.00001 0.00006 -0.00009 -0.00003 2.20505 A4 1.87221 0.00000 0.00006 0.00008 0.00013 1.87234 A5 1.95858 0.00000 -0.00005 0.00008 0.00003 1.95861 A6 1.90135 0.00001 -0.00001 -0.00006 -0.00007 1.90128 A7 1.94954 0.00001 -0.00011 0.00024 0.00012 1.94966 A8 1.85052 0.00000 0.00005 -0.00014 -0.00009 1.85043 A9 1.92741 -0.00001 0.00007 -0.00020 -0.00013 1.92728 A10 1.87257 -0.00001 -0.00018 -0.00003 -0.00021 1.87236 A11 1.95855 0.00000 -0.00004 0.00009 0.00005 1.95860 A12 1.90099 0.00001 0.00024 0.00005 0.00028 1.90128 A13 1.94952 0.00000 -0.00012 0.00026 0.00014 1.94965 A14 1.85053 0.00000 0.00004 -0.00016 -0.00012 1.85041 A15 1.92745 0.00000 0.00008 -0.00022 -0.00014 1.92731 A16 2.00106 0.00001 -0.00002 0.00004 0.00003 2.00109 A17 2.20509 -0.00001 0.00007 -0.00011 -0.00004 2.20506 A18 2.07703 0.00000 -0.00005 0.00006 0.00001 2.07704 A19 1.92605 0.00000 -0.00005 0.00002 -0.00003 1.92602 A20 1.90646 0.00001 0.00001 0.00005 0.00006 1.90653 A21 1.91807 0.00000 0.00002 0.00005 0.00006 1.91813 A22 1.85323 0.00000 0.00002 -0.00003 -0.00001 1.85322 A23 1.93443 0.00000 0.00000 -0.00008 -0.00009 1.93434 A24 1.92456 0.00000 0.00001 -0.00001 0.00000 1.92457 A25 1.91821 0.00000 -0.00008 -0.00001 -0.00009 1.91812 A26 1.92594 0.00000 0.00001 0.00005 0.00006 1.92600 A27 1.90656 0.00000 -0.00003 0.00002 -0.00001 1.90655 A28 1.93432 0.00000 0.00006 -0.00004 0.00002 1.93434 A29 1.92459 0.00000 -0.00001 -0.00001 -0.00001 1.92458 A30 1.85318 0.00000 0.00004 -0.00001 0.00003 1.85321 A31 1.95570 -0.00001 -0.00010 0.00002 -0.00009 1.95561 A32 1.91415 0.00000 0.00000 0.00008 0.00009 1.91423 A33 1.94896 0.00003 0.00031 -0.00022 0.00009 1.94905 A34 1.99406 0.00001 0.00003 -0.00003 0.00000 1.99406 A35 1.81349 -0.00001 -0.00015 0.00010 -0.00005 1.81344 A36 1.83190 -0.00002 -0.00008 0.00004 -0.00004 1.83187 A37 1.91429 0.00000 -0.00009 0.00003 -0.00006 1.91423 A38 1.95558 0.00000 -0.00006 0.00006 0.00001 1.95559 A39 1.94911 0.00001 0.00028 -0.00031 -0.00003 1.94908 A40 1.99403 0.00001 0.00009 -0.00004 0.00005 1.99407 A41 1.83181 0.00000 -0.00010 0.00014 0.00004 1.83186 A42 1.81343 -0.00001 -0.00011 0.00011 0.00000 1.81343 A43 1.90015 0.00001 0.00005 -0.00005 0.00000 1.90015 A44 1.90010 0.00003 0.00004 0.00001 0.00005 1.90015 A45 1.85488 -0.00002 -0.00013 0.00011 -0.00002 1.85486 A46 1.87272 0.00001 -0.00006 0.00002 -0.00004 1.87268 A47 1.91516 0.00003 0.00007 0.00010 0.00017 1.91533 A48 1.87275 -0.00001 -0.00004 -0.00008 -0.00012 1.87263 A49 1.91534 -0.00001 0.00014 -0.00015 0.00000 1.91534 A50 2.02503 0.00000 0.00000 0.00001 0.00000 2.02503 D1 -1.00723 0.00002 0.00070 0.00029 0.00099 -1.00624 D2 3.12846 0.00002 0.00083 -0.00011 0.00073 3.12919 D3 0.98860 0.00002 0.00078 0.00014 0.00092 0.98952 D4 2.13683 -0.00002 -0.00126 -0.00022 -0.00149 2.13534 D5 -0.01066 -0.00003 -0.00113 -0.00062 -0.00175 -0.01241 D6 -2.15052 -0.00002 -0.00118 -0.00038 -0.00156 -2.15208 D7 0.00128 -0.00004 -0.00111 -0.00028 -0.00139 -0.00011 D8 3.14108 0.00001 0.00049 0.00034 0.00082 -3.14128 D9 3.14018 0.00001 0.00102 0.00028 0.00131 3.14149 D10 -0.00319 0.00006 0.00262 0.00090 0.00351 0.00032 D11 3.09410 0.00000 0.00013 -0.00020 -0.00007 3.09403 D12 -1.15795 0.00000 0.00013 -0.00019 -0.00006 -1.15801 D13 0.95557 0.00000 0.00016 -0.00014 0.00002 0.95559 D14 -1.03603 0.00000 0.00004 0.00010 0.00014 -1.03589 D15 0.99511 0.00001 0.00004 0.00011 0.00014 0.99525 D16 3.10863 0.00001 0.00007 0.00016 0.00022 3.10885 D17 1.06443 -0.00001 0.00009 -0.00010 0.00000 1.06443 D18 3.09557 -0.00001 0.00009 -0.00009 0.00000 3.09557 D19 -1.07410 -0.00001 0.00012 -0.00004 0.00008 -1.07401 D20 -0.93848 0.00001 0.00008 -0.00001 0.00007 -0.93841 D21 3.11096 0.00000 0.00007 -0.00002 0.00005 3.11101 D22 1.08468 0.00001 0.00007 0.00000 0.00007 1.08474 D23 1.07142 0.00000 0.00017 -0.00002 0.00014 1.07156 D24 -1.16233 0.00000 0.00016 -0.00004 0.00012 -1.16220 D25 3.09457 0.00001 0.00016 -0.00001 0.00014 3.09472 D26 -3.09698 0.00000 0.00010 0.00007 0.00017 -3.09682 D27 0.95246 0.00000 0.00009 0.00005 0.00014 0.95260 D28 -1.07383 0.00001 0.00009 0.00007 0.00017 -1.07367 D29 1.00531 0.00004 0.00089 0.00015 0.00105 1.00636 D30 -2.13463 -0.00001 -0.00057 -0.00041 -0.00098 -2.13562 D31 -3.13018 0.00003 0.00059 0.00052 0.00110 -3.12908 D32 0.01305 -0.00001 -0.00088 -0.00005 -0.00093 0.01213 D33 -0.99054 0.00004 0.00082 0.00033 0.00115 -0.98938 D34 2.15270 0.00000 -0.00065 -0.00023 -0.00088 2.15182 D35 -0.95544 0.00000 -0.00001 0.00002 0.00001 -0.95543 D36 -3.09384 0.00000 -0.00004 0.00004 0.00000 -3.09384 D37 1.15827 -0.00001 -0.00008 0.00001 -0.00007 1.15820 D38 -3.10869 0.00000 0.00025 -0.00024 0.00001 -3.10868 D39 1.03609 0.00000 0.00021 -0.00022 0.00000 1.03609 D40 -0.99498 0.00000 0.00018 -0.00025 -0.00007 -0.99505 D41 1.07400 0.00001 0.00020 -0.00002 0.00018 1.07418 D42 -1.06441 0.00001 0.00016 0.00000 0.00017 -1.06424 D43 -3.09548 0.00000 0.00013 -0.00003 0.00010 -3.09538 D44 -3.11075 -0.00001 -0.00001 -0.00014 -0.00016 -3.11091 D45 0.93866 -0.00002 0.00002 -0.00018 -0.00015 0.93851 D46 -1.08443 -0.00001 -0.00006 -0.00015 -0.00021 -1.08464 D47 1.16228 0.00000 0.00006 -0.00005 0.00001 1.16230 D48 -1.07148 -0.00001 0.00010 -0.00009 0.00001 -1.07147 D49 -3.09457 0.00000 0.00001 -0.00006 -0.00005 -3.09462 D50 -0.95250 0.00000 0.00014 -0.00014 0.00000 -0.95250 D51 3.09692 -0.00001 0.00018 -0.00018 0.00000 3.09692 D52 1.07383 0.00000 0.00009 -0.00015 -0.00006 1.07377 D53 0.00015 -0.00001 -0.00031 0.00003 -0.00028 -0.00013 D54 2.13359 0.00000 -0.00031 0.00006 -0.00024 2.13335 D55 -2.10269 0.00000 -0.00022 0.00002 -0.00020 -2.10289 D56 -2.13341 0.00000 -0.00026 0.00003 -0.00023 -2.13364 D57 0.00003 0.00000 -0.00025 0.00006 -0.00019 -0.00016 D58 2.04693 0.00000 -0.00017 0.00002 -0.00015 2.04678 D59 2.10277 0.00000 -0.00029 0.00012 -0.00016 2.10260 D60 -2.04698 0.00000 -0.00028 0.00015 -0.00013 -2.04711 D61 -0.00007 0.00000 -0.00020 0.00011 -0.00009 -0.00016 D62 0.00014 0.00000 -0.00029 0.00006 -0.00022 -0.00009 D63 2.21236 -0.00001 -0.00036 0.00014 -0.00023 2.21213 D64 -2.09606 -0.00001 -0.00051 0.00033 -0.00018 -2.09624 D65 -2.21215 0.00000 -0.00017 0.00000 -0.00018 -2.21233 D66 0.00007 0.00000 -0.00025 0.00007 -0.00018 -0.00011 D67 1.97484 -0.00001 -0.00040 0.00027 -0.00013 1.97470 D68 2.09613 0.00002 0.00004 -0.00013 -0.00009 2.09604 D69 -1.97483 0.00001 -0.00004 -0.00006 -0.00010 -1.97493 D70 -0.00007 0.00001 -0.00019 0.00014 -0.00005 -0.00012 D71 1.81312 -0.00001 0.00001 0.00023 0.00023 1.81335 D72 -2.35877 0.00000 -0.00004 0.00019 0.00015 -2.35862 D73 -0.25959 0.00000 -0.00011 0.00022 0.00011 -0.25948 D74 -1.81325 0.00000 0.00045 -0.00036 0.00009 -1.81316 D75 0.25965 0.00000 0.00043 -0.00040 0.00003 0.25968 D76 2.35873 0.00001 0.00044 -0.00034 0.00010 2.35883 D77 0.42620 0.00000 0.00037 -0.00045 -0.00009 0.42611 D78 2.42540 -0.00002 0.00023 -0.00049 -0.00025 2.42515 D79 -1.64358 0.00001 0.00023 -0.00040 -0.00016 -1.64374 D80 -0.42625 0.00000 -0.00050 0.00055 0.00005 -0.42620 D81 -2.42542 0.00001 -0.00035 0.00051 0.00016 -2.42526 D82 1.64342 0.00002 -0.00042 0.00066 0.00024 1.64366 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001636 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-3.283345D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1072 -DE/DX = 0.0 ! ! R6 R(2,17) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5545 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1072 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5532 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1028 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1045 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5465 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1028 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1045 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1061 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5588 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4441 -DE/DX = 0.0 ! ! R20 R(17,18) 1.1061 -DE/DX = 0.0 ! ! R21 R(17,20) 1.444 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4401 -DE/DX = -0.0001 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6528 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0053 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3417 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.2697 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.2184 -DE/DX = 0.0 ! ! A6 A(1,2,17) 108.9393 -DE/DX = 0.0 ! ! A7 A(7,2,14) 111.7005 -DE/DX = 0.0 ! ! A8 A(7,2,17) 106.0271 -DE/DX = 0.0 ! ! A9 A(14,2,17) 110.4324 -DE/DX = 0.0 ! ! A10 A(4,3,10) 107.2903 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.2167 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.9189 -DE/DX = 0.0 ! ! A13 A(10,3,13) 111.6991 -DE/DX = 0.0 ! ! A14 A(10,3,15) 106.0275 -DE/DX = 0.0 ! ! A15 A(13,3,15) 110.4347 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6526 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3425 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0048 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.3547 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.2324 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.8972 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.1821 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.8345 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.2693 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9052 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.348 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.2378 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.8282 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.2709 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.1797 -DE/DX = 0.0 ! ! A31 A(3,15,16) 112.0533 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.6726 -DE/DX = 0.0 ! ! A33 A(3,15,19) 111.667 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.2511 -DE/DX = 0.0 ! ! A35 A(16,15,19) 103.9051 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9604 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.6805 -DE/DX = 0.0 ! ! A38 A(2,17,18) 112.0466 -DE/DX = 0.0 ! ! A39 A(2,17,20) 111.6758 -DE/DX = 0.0 ! ! A40 A(15,17,18) 114.2493 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9551 -DE/DX = 0.0 ! ! A42 A(18,17,20) 103.9022 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.8704 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.8677 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2769 -DE/DX = 0.0 ! ! A46 A(19,21,22) 107.2988 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7307 -DE/DX = 0.0 ! ! A48 A(20,21,22) 107.3006 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7408 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0257 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.7103 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.2477 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 56.6424 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.4314 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.6106 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -123.2159 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0731 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -180.0292 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.9193 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.183 -DE/DX = 0.0001 ! ! D11 D(1,2,7,8) 177.2789 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.3456 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 54.7504 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -59.36 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.0155 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.1115 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 60.9874 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 177.3629 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -61.5411 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -53.7708 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 178.245 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) 62.1473 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.3878 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -66.5964 -DE/DX = 0.0 ! ! D25 D(7,2,17,20) 177.3058 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -177.4441 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) 54.5718 -DE/DX = 0.0 ! ! D28 D(14,2,17,20) -61.526 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.6002 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -122.3055 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.3463 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.748 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -56.7535 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 123.3408 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -54.7426 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -177.2642 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.3639 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.1149 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 59.3636 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.0084 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 61.5355 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -60.9861 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -177.358 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -178.2331 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 53.7814 -DE/DX = 0.0 ! ! D46 D(4,3,15,19) -62.1331 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 66.594 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3915 -DE/DX = 0.0 ! ! D49 D(10,3,15,19) -177.306 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) -54.5741 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 177.4404 -DE/DX = 0.0 ! ! D52 D(13,3,15,19) 61.5259 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0087 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 122.2458 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.4753 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -122.2355 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0015 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 117.2805 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.4797 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -117.2832 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0043 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0077 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 126.7587 -DE/DX = 0.0 ! ! D64 D(3,15,17,20) -120.0954 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -126.7471 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0038 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 113.1498 -DE/DX = 0.0 ! ! D68 D(19,15,17,2) 120.0994 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -113.1497 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0037 -DE/DX = 0.0 ! ! D71 D(3,15,19,21) 103.8842 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) -135.1473 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) -14.8734 -DE/DX = 0.0 ! ! D74 D(2,17,20,21) -103.8917 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) 14.8769 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) 135.145 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) 24.4196 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) 138.9651 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) -94.1703 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) -24.4223 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) -138.9666 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) 94.1609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153540 0.297970 -0.277297 2 6 0 -1.653216 0.173353 -0.113279 3 6 0 -2.549621 2.618882 -0.087327 4 6 0 -3.615273 1.557328 -0.263034 5 1 0 -3.743367 -0.597579 -0.389509 6 1 0 -4.644647 1.861644 -0.364411 7 6 0 -0.994240 0.990527 -1.259627 8 1 0 0.103893 0.974312 -1.160033 9 1 0 -1.222692 0.509440 -2.227203 10 6 0 -1.526558 2.442462 -1.244298 11 1 0 -0.698343 3.162624 -1.136951 12 1 0 -2.018346 2.679872 -2.204302 13 1 0 -2.975498 3.640696 -0.069735 14 1 0 -1.317808 -0.881761 -0.117517 15 6 0 -1.767201 2.334819 1.224032 16 1 0 -0.993176 3.100284 1.419925 17 6 0 -1.230869 0.871310 1.208550 18 1 0 -0.144218 0.783710 1.395488 19 8 0 -2.625789 2.404962 2.383004 20 8 0 -1.832909 0.241589 2.360183 21 6 0 -2.915499 1.067126 2.829592 22 1 0 -2.870321 1.072167 3.926872 23 1 0 -3.861739 0.725153 2.387504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514399 0.000000 3 C 2.405709 2.604769 0.000000 4 C 1.341410 2.405718 1.514392 0.000000 5 H 1.078191 2.244854 3.444121 2.162413 0.000000 6 H 2.162420 3.444132 2.244843 1.078191 2.619296 7 C 2.471272 1.554393 2.538707 2.860817 3.291942 8 H 3.442025 2.196512 3.300977 3.869976 4.226815 9 H 2.752278 2.183342 3.284746 3.268100 3.310048 10 C 2.860246 2.538523 1.554466 2.471654 3.858336 11 H 3.869528 3.300822 2.196496 3.442265 4.895914 12 H 3.267334 3.284559 2.183473 2.752962 4.124422 13 H 3.353893 3.711171 1.107152 2.187944 4.319127 14 H 2.187969 1.107151 3.711169 3.353905 2.457250 15 C 2.885252 2.544274 1.553234 2.496243 3.886864 16 H 3.924372 3.369464 2.219477 3.476846 4.950939 17 C 2.496622 1.553303 2.544093 2.884711 3.320252 18 H 3.477093 2.219457 3.369355 3.923952 4.248299 19 O 3.434405 3.486747 2.480746 2.949420 4.236870 20 O 2.950177 2.480919 3.486474 3.433549 3.451791 21 C 3.209521 3.324557 3.324189 3.208476 3.717421 22 H 4.284230 4.314167 4.313812 4.283182 4.709714 23 H 2.790196 3.381711 3.381220 2.789016 3.078220 6 7 8 9 10 6 H 0.000000 7 C 3.858202 0.000000 8 H 4.895815 1.102760 0.000000 9 H 4.124103 1.104463 1.764875 0.000000 10 C 3.291509 1.546516 2.195663 2.189751 0.000000 11 H 4.226427 2.195589 2.330843 2.915987 1.102768 12 H 3.309404 2.189769 2.916047 2.311788 1.104458 13 H 2.457218 3.516336 4.216753 4.187095 2.216933 14 H 4.319153 2.216884 2.559899 2.528886 3.516201 15 C 3.320654 2.927995 3.322009 3.942020 2.482367 16 H 4.248685 3.410437 3.518452 4.479587 2.795588 17 C 3.887010 2.482358 2.720732 3.454767 2.927868 18 H 4.951065 2.795523 2.574602 3.789752 3.410394 19 O 3.452429 4.234542 4.695854 5.178388 3.790387 20 O 4.237199 3.790422 4.084117 4.635539 4.234380 21 C 3.717911 4.518719 5.004244 5.361696 4.518549 22 H 4.710267 5.515988 5.893398 6.395623 5.515832 23 H 3.078569 4.646992 5.326663 5.320397 4.646741 11 12 13 14 15 11 H 0.000000 12 H 1.764850 0.000000 13 H 2.559870 2.528972 0.000000 14 H 4.216638 4.186963 4.816933 0.000000 15 C 2.720655 3.454795 2.199802 3.513986 0.000000 16 H 2.574574 3.789821 2.537860 4.280864 1.106085 17 C 3.321909 3.941899 3.513864 2.199834 1.558766 18 H 3.518456 4.479539 4.280816 2.537773 2.251535 19 O 4.084016 4.635508 2.768621 4.331971 1.444060 20 O 4.695704 5.178236 4.331736 2.768798 2.382597 21 C 5.004034 5.361522 3.877236 3.877657 2.345945 22 H 5.893200 6.395457 4.751976 4.752390 3.180646 23 H 5.326361 5.320122 3.914567 3.915212 2.886483 16 17 18 19 20 16 H 0.000000 17 C 2.251556 0.000000 18 H 2.467354 1.106088 0.000000 19 O 2.019014 2.382695 3.124395 0.000000 20 O 3.124319 1.444043 2.018962 2.304206 0.000000 21 C 3.133084 2.346082 3.133205 1.439854 1.440089 22 H 3.731181 3.180790 3.731321 2.054183 2.054410 23 H 3.847870 2.886654 3.848049 2.085510 2.085841 21 22 23 21 C 0.000000 22 H 1.098221 0.000000 23 H 1.098980 1.863594 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600962 -0.670667 1.469756 2 6 0 -0.724265 -1.302330 0.098916 3 6 0 -0.723721 1.302439 0.098910 4 6 0 -0.599781 0.670743 1.469670 5 1 0 -0.521750 -1.309618 2.334605 6 1 0 -0.522207 1.309679 2.334678 7 6 0 -2.040477 -0.773042 -0.536360 8 1 0 -2.156860 -1.165163 -1.560457 9 1 0 -2.901855 -1.155558 0.039441 10 6 0 -2.040209 0.773474 -0.536243 11 1 0 -2.156488 1.165680 -1.560328 12 1 0 -2.901484 1.156230 0.039543 13 1 0 -0.706847 2.408519 0.144614 14 1 0 -0.707645 -2.408414 0.144590 15 6 0 0.427814 0.779304 -0.802662 16 1 0 0.404963 1.233553 -1.810908 17 6 0 0.427558 -0.779462 -0.802563 18 1 0 0.404626 -1.233801 -1.810769 19 8 0 1.722757 1.151911 -0.283435 20 8 0 1.722429 -1.152295 -0.283366 21 6 0 2.325501 -0.000112 0.335210 22 1 0 3.388516 -0.000216 0.059370 23 1 0 2.106795 0.000104 1.412208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269673 1.1690525 1.0615937 ********************************************************************** 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 -- -1.16106 -1.10570 -1.04412 -0.96521 -0.96061 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80247 -0.77610 -0.76451 Alpha occ. eigenvalues -- -0.66412 -0.63922 -0.63775 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55834 -0.53873 -0.51921 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48820 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38069 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11364 0.12284 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13586 0.14173 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16500 0.17156 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20333 0.20881 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16106 -1.10570 -1.04412 -0.96521 -0.96061 1 1 C 1S 0.18602 -0.23407 0.03712 0.40441 -0.16512 2 1PX 0.00689 0.02728 0.00485 -0.00415 0.01041 3 1PY 0.04458 -0.05458 -0.02887 0.12966 0.12737 4 1PZ -0.07806 0.07972 -0.02210 0.03174 0.07913 5 2 C 1S 0.23156 -0.27154 0.11089 0.00749 -0.43026 6 1PX 0.03474 0.05163 0.04117 -0.03770 0.01652 7 1PY 0.07905 -0.07887 -0.00673 0.02603 0.02843 8 1PZ -0.01067 -0.00223 -0.01362 0.17124 0.01758 9 3 C 1S 0.23161 -0.27145 -0.11104 0.00520 0.43043 10 1PX 0.03477 0.05166 -0.04107 -0.03767 -0.01587 11 1PY -0.07906 0.07885 -0.00669 -0.02617 0.02822 12 1PZ -0.01068 -0.00224 0.01359 0.17136 -0.01629 13 4 C 1S 0.18605 -0.23402 -0.03730 0.40353 0.16851 14 1PX 0.00677 0.02746 -0.00481 -0.00444 -0.01027 15 1PY -0.04457 0.05459 -0.02884 -0.13032 0.12629 16 1PZ -0.07807 0.07966 0.02214 0.03221 -0.07888 17 5 H 1S 0.04949 -0.06541 0.01749 0.16312 -0.08247 18 6 H 1S 0.04949 -0.06540 -0.01755 0.16270 0.08384 19 7 C 1S 0.15628 -0.28663 0.03031 -0.07348 -0.22866 20 1PX 0.05714 -0.06274 0.01676 -0.01054 -0.07479 21 1PY 0.02724 -0.04725 -0.01895 -0.00872 0.13129 22 1PZ 0.02192 -0.03371 0.00452 0.05666 -0.03206 23 8 H 1S 0.05794 -0.10705 0.01538 -0.06097 -0.10985 24 9 H 1S 0.05381 -0.10964 0.01233 -0.01173 -0.10581 25 10 C 1S 0.15628 -0.28661 -0.03056 -0.07464 0.22611 26 1PX 0.05713 -0.06270 -0.01678 -0.01093 0.07506 27 1PY -0.02726 0.04728 -0.01891 0.00805 0.13174 28 1PZ 0.02191 -0.03368 -0.00454 0.05650 0.03248 29 11 H 1S 0.05795 -0.10704 -0.01547 -0.06153 0.10855 30 12 H 1S 0.05381 -0.10963 -0.01244 -0.01227 0.10476 31 13 H 1S 0.07134 -0.08591 -0.05452 -0.00702 0.20688 32 14 H 1S 0.07132 -0.08595 0.05447 -0.00593 -0.20688 33 15 C 1S 0.33661 -0.04026 -0.18828 -0.31597 0.17580 34 1PX 0.05544 0.18223 -0.11493 -0.00609 -0.11447 35 1PY -0.06917 -0.00214 -0.10429 0.03574 0.10017 36 1PZ 0.08044 -0.00015 -0.06243 0.07123 0.02985 37 16 H 1S 0.10630 -0.02224 -0.07505 -0.16533 0.08864 38 17 C 1S 0.33653 -0.04038 0.18861 -0.31491 -0.17637 39 1PX 0.05541 0.18214 0.11516 -0.00664 0.11458 40 1PY 0.06920 0.00215 -0.10424 -0.03634 0.10009 41 1PZ 0.08038 -0.00020 0.06245 0.07142 -0.02935 42 18 H 1S 0.10628 -0.02228 0.07518 -0.16481 -0.08913 43 19 O 1S 0.35899 0.34617 -0.60338 0.01719 -0.18709 44 1PX -0.08945 0.01327 0.08228 0.16436 -0.08225 45 1PY -0.16003 -0.13595 0.07750 -0.05830 0.04050 46 1PZ 0.00516 0.02187 -0.00324 0.12200 -0.03352 47 20 O 1S 0.35867 0.34562 0.60390 0.01645 0.18689 48 1PX -0.08941 0.01331 -0.08245 0.16383 0.08229 49 1PY 0.15997 0.13583 0.07767 0.05804 0.04047 50 1PZ 0.00511 0.02181 0.00315 0.12175 0.03373 51 21 C 1S 0.25677 0.27663 0.00004 0.30632 0.00008 52 1PX -0.12946 -0.08074 -0.00007 0.03016 -0.00002 53 1PY 0.00011 0.00017 -0.25071 0.00031 -0.12146 54 1PZ -0.08803 -0.09081 -0.00002 0.02297 0.00013 55 22 H 1S 0.07026 0.09624 0.00001 0.14508 0.00002 56 23 H 1S 0.09369 0.08477 0.00000 0.15000 0.00013 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85738 -0.80247 -0.77610 -0.76451 1 1 C 1S -0.24568 -0.11397 -0.09891 -0.15154 -0.31415 2 1PX -0.03848 0.02945 0.02629 -0.01272 -0.01468 3 1PY -0.07626 -0.04384 0.07190 -0.18184 0.22681 4 1PZ -0.01183 -0.05695 0.00632 -0.19069 0.00017 5 2 C 1S -0.02993 0.08345 -0.05507 0.34746 -0.09705 6 1PX -0.15370 0.07567 0.18667 0.00989 -0.11887 7 1PY -0.01451 0.02056 0.00706 -0.12655 0.01001 8 1PZ -0.07409 -0.07186 -0.09439 0.01781 -0.23809 9 3 C 1S -0.02771 0.08346 0.05491 0.34763 0.09657 10 1PX -0.15381 0.07562 -0.18665 0.01002 0.11891 11 1PY 0.01473 -0.02061 0.00706 0.12657 0.00981 12 1PZ -0.07416 -0.07183 0.09437 0.01816 0.23807 13 4 C 1S -0.24486 -0.11389 0.09895 -0.15108 0.31438 14 1PX -0.03830 0.02956 -0.02631 -0.01247 0.01459 15 1PY 0.07694 0.04384 0.07178 0.18217 0.22659 16 1PZ -0.01220 -0.05699 -0.00615 -0.19072 0.00008 17 5 H 1S -0.09783 -0.06197 -0.06651 -0.09525 -0.22656 18 6 H 1S -0.09736 -0.06197 0.06657 -0.09494 0.22669 19 7 C 1S 0.40872 -0.13999 -0.21841 -0.11654 0.30442 20 1PX -0.06046 0.08867 0.02113 0.13981 -0.04037 21 1PY 0.08205 -0.03760 0.11865 -0.11929 -0.16047 22 1PZ -0.02967 -0.00907 -0.02735 0.08477 -0.06067 23 8 H 1S 0.18854 -0.05690 -0.10737 -0.08603 0.20879 24 9 H 1S 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-0.02409 -0.05344 -0.03368 6 1PX 0.03157 -0.08898 0.12665 0.11466 -0.03280 7 1PY 0.24821 0.06644 -0.15944 0.15792 0.06886 8 1PZ 0.05408 0.14648 0.00070 -0.17608 0.12159 9 3 C 1S -0.04085 0.21652 -0.02491 -0.05359 -0.03373 10 1PX 0.03155 0.08950 0.12637 0.11452 -0.03269 11 1PY -0.24824 0.06692 0.15910 -0.15803 -0.06880 12 1PZ 0.05407 -0.14655 0.00124 -0.17600 0.12152 13 4 C 1S -0.07335 -0.19966 0.00359 0.00737 -0.01683 14 1PX 0.00750 0.00702 0.10491 0.07510 -0.06484 15 1PY -0.09201 -0.13697 0.10359 -0.18949 -0.05566 16 1PZ -0.23356 -0.12282 0.13583 0.01715 -0.17511 17 5 H 1S -0.18871 0.21589 0.11739 -0.05875 -0.12772 18 6 H 1S -0.18878 -0.21546 0.11802 -0.05871 -0.12757 19 7 C 1S 0.01382 0.15174 0.03393 0.00494 0.00335 20 1PX 0.02144 -0.15564 -0.17118 0.14308 -0.13504 21 1PY 0.13477 -0.07065 -0.04487 0.10917 0.06571 22 1PZ 0.07889 -0.01566 -0.11340 -0.21411 0.29100 23 8 H 1S -0.07994 0.10924 0.10719 0.09867 -0.18853 24 9 H 1S -0.01132 0.16101 0.07640 -0.17257 0.16066 25 10 C 1S 0.01386 -0.15160 0.03450 0.00498 0.00339 26 1PX 0.02139 0.15500 -0.17177 0.14296 -0.13510 27 1PY -0.13476 -0.07058 0.04520 -0.10918 -0.06568 28 1PZ 0.07886 0.01508 -0.11344 -0.21410 0.29089 29 11 H 1S -0.07991 -0.10876 0.10760 0.09870 -0.18844 30 12 H 1S -0.01130 -0.16079 0.07703 -0.17249 0.16066 31 13 H 1S -0.17886 0.14083 0.09376 -0.13336 -0.05931 32 14 H 1S -0.17885 -0.14058 0.09432 -0.13323 -0.05933 33 15 C 1S -0.04149 0.02190 0.01521 0.00267 0.04143 34 1PX 0.00652 -0.22781 0.08887 -0.19233 0.12275 35 1PY -0.18485 0.01298 0.09103 0.14623 0.12231 36 1PZ 0.26356 0.04921 0.16907 0.03876 -0.08690 37 16 H 1S -0.22894 -0.01116 -0.06573 0.02604 0.10663 38 17 C 1S -0.04141 -0.02183 0.01534 0.00264 0.04137 39 1PX 0.00657 0.22801 0.08798 -0.19252 0.12281 40 1PY 0.18483 0.01253 -0.09111 -0.14615 -0.12231 41 1PZ 0.26347 -0.04862 0.16916 0.03884 -0.08683 42 18 H 1S -0.22885 0.01097 -0.06567 0.02598 0.10654 43 19 O 1S -0.06734 -0.03236 -0.10817 0.18590 0.02286 44 1PX -0.11188 0.21863 -0.30401 0.04260 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0.10935 0.47755 -0.08928 18 6 H 1S 0.05166 0.05405 -0.11033 0.47770 0.09102 19 7 C 1S -0.04335 -0.36724 0.22204 0.07540 0.33509 20 1PX -0.13284 0.16060 -0.13424 -0.00960 -0.20002 21 1PY 0.01076 0.21930 -0.09987 -0.04056 -0.00998 22 1PZ 0.43699 0.03828 -0.00409 -0.03859 -0.03356 23 8 H 1S 0.39640 0.31616 -0.18032 -0.08109 -0.24790 24 9 H 1S -0.29170 0.36910 -0.26388 -0.04493 -0.33085 25 10 C 1S 0.04335 -0.36996 -0.21755 0.07652 -0.33479 26 1PX 0.13283 0.16219 0.13228 -0.01026 0.19997 27 1PY 0.01075 -0.22055 -0.09722 0.04049 -0.00989 28 1PZ -0.43688 0.03830 0.00369 -0.03863 0.03345 29 11 H 1S -0.39630 0.31835 0.17651 -0.08182 0.24761 30 12 H 1S 0.29163 0.37235 0.25936 -0.04604 0.33064 31 13 H 1S -0.08107 -0.13749 -0.28370 -0.16170 0.20845 32 14 H 1S 0.08116 -0.13405 0.28549 -0.16067 -0.20905 33 15 C 1S 0.01265 0.01737 0.01988 0.01306 0.00272 34 1PX -0.00116 0.01847 0.01791 -0.01847 -0.00494 35 1PY 0.00724 0.00990 -0.04282 0.00406 0.04771 36 1PZ 0.00473 0.00581 -0.00593 -0.02133 0.02053 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0.85861 25 10 C 1S 1.09420 26 1PX 1.05188 27 1PY 1.00225 28 1PZ 1.12282 29 11 H 1S 0.86785 30 12 H 1S 0.85862 31 13 H 1S 0.85897 32 14 H 1S 0.85897 33 15 C 1S 1.12690 34 1PX 0.79782 35 1PY 0.96712 36 1PZ 1.00730 37 16 H 1S 0.86267 38 17 C 1S 1.12690 39 1PX 0.79787 40 1PY 0.96708 41 1PZ 1.00729 42 18 H 1S 0.86267 43 19 O 1S 1.85954 44 1PX 1.39079 45 1PY 1.44207 46 1PZ 1.79138 47 20 O 1S 1.85961 48 1PX 1.39074 49 1PY 1.44203 50 1PZ 1.79144 51 21 C 1S 1.12092 52 1PX 0.98432 53 1PY 0.68532 54 1PZ 0.98271 55 22 H 1S 0.86581 56 23 H 1S 0.88406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122519 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122525 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854592 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858971 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899139 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899152 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862670 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 6.483786 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483818 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773271 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865805 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884063 Mulliken charges: 1 1 C -0.159101 2 C -0.122519 3 C -0.122525 4 C -0.159129 5 H 0.145408 6 H 0.145406 7 C -0.271160 8 H 0.132154 9 H 0.141391 10 C -0.271140 11 H 0.132151 12 H 0.141381 13 H 0.141029 14 H 0.141026 15 C 0.100861 16 H 0.137331 17 C 0.100848 18 H 0.137330 19 O -0.483786 20 O -0.483818 21 C 0.226729 22 H 0.134195 23 H 0.115937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013693 2 C 0.018508 3 C 0.018504 4 C -0.013723 7 C 0.002385 10 C 0.002392 15 C 0.238192 17 C 0.238178 19 O -0.483786 20 O -0.483818 21 C 0.476861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2766 Y= 0.0008 Z= -0.0403 Tot= 2.2770 N-N= 3.880222751283D+02 E-N=-6.996425532757D+02 KE=-3.767610864202D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161057 -1.095924 2 O -1.105705 -1.061012 3 O -1.044123 -0.880895 4 O -0.965212 -0.968695 5 O -0.960613 -0.977941 6 O -0.952192 -0.970726 7 O -0.857381 -0.813717 8 O -0.802472 -0.762432 9 O -0.776102 -0.784117 10 O -0.764514 -0.803379 11 O -0.664121 -0.665833 12 O -0.639218 -0.620169 13 O -0.637748 -0.600822 14 O -0.617125 -0.571923 15 O -0.586882 -0.570415 16 O -0.558340 -0.553516 17 O -0.538733 -0.535954 18 O -0.519211 -0.512641 19 O -0.515037 -0.473656 20 O -0.509303 -0.489392 21 O -0.488202 -0.484680 22 O -0.485466 -0.504039 23 O -0.472108 -0.407653 24 O -0.469567 -0.454704 25 O -0.442216 -0.413215 26 O -0.418447 -0.423953 27 O -0.415930 -0.435093 28 O -0.380686 -0.365219 29 O -0.378941 -0.316828 30 O -0.350347 -0.319514 31 V 0.037003 -0.293518 32 V 0.061591 -0.199068 33 V 0.081783 -0.167005 34 V 0.113638 -0.178173 35 V 0.122841 -0.229342 36 V 0.126003 -0.214179 37 V 0.132974 -0.196195 38 V 0.135857 -0.212076 39 V 0.141727 -0.219118 40 V 0.148353 -0.204993 41 V 0.155010 -0.244253 42 V 0.164996 -0.119978 43 V 0.171559 -0.229307 44 V 0.190357 -0.272772 45 V 0.191207 -0.275399 46 V 0.195704 -0.269786 47 V 0.200291 -0.243838 48 V 0.203333 -0.252130 49 V 0.208808 -0.260445 50 V 0.209812 -0.273679 51 V 0.212793 -0.248354 52 V 0.224448 -0.266563 53 V 0.224942 -0.245907 54 V 0.227043 -0.257700 55 V 0.227428 -0.255531 56 V 0.230126 -0.230106 Total kinetic energy from orbitals=-3.767610864202D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C9H12O2|EM2815|08-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.1535404927,0.2979702294,-0.277 2967805|C,-1.6532164068,0.1733533858,-0.1132791283|C,-2.5496205115,2.6 188816824,-0.0873270284|C,-3.6152729226,1.5573279234,-0.2630338021|H,- 3.7433669196,-0.5975793789,-0.3895092043|H,-4.6446467639,1.861643738,- 0.3644106566|C,-0.9942402927,0.9905269419,-1.2596274443|H,0.1038934936 ,0.974311541,-1.1600331976|H,-1.2226915488,0.5094398256,-2.2272032218| C,-1.5265575191,2.4424615019,-1.2442977672|H,-0.6983431146,3.162624281 3,-1.1369514647|H,-2.0183458866,2.679871648,-2.2043017335|H,-2.9754975 613,3.6406962878,-0.0697350725|H,-1.3178079564,-0.88176137,-0.11751664 14|C,-1.7672007096,2.3348192469,1.2240320544|H,-0.9931758092,3.1002836 732,1.419925421|C,-1.2308691059,0.8713097532,1.2085495461|H,-0.1442181 67,0.7837104687,1.3954877665|O,-2.6257894028,2.4049624366,2.3830040196 |O,-1.8329090712,0.2415889738,2.3601829531|C,-2.9154988436,1.067125888 9,2.8295920761|H,-2.8703213491,1.0721669237,3.9268722007|H,-3.86173880 86,0.7251532474,2.3875039756||Version=EM64W-G09RevD.01|State=1-A|HF=-0 .114057|RMSD=3.156e-009|RMSF=4.490e-005|Dipole=0.1898284,0.0789892,-0. 8719134|PG=C01 [X(C9H12O2)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:07:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1535404927,0.2979702294,-0.2772967805 C,0,-1.6532164068,0.1733533858,-0.1132791283 C,0,-2.5496205115,2.6188816824,-0.0873270284 C,0,-3.6152729226,1.5573279234,-0.2630338021 H,0,-3.7433669196,-0.5975793789,-0.3895092043 H,0,-4.6446467639,1.861643738,-0.3644106566 C,0,-0.9942402927,0.9905269419,-1.2596274443 H,0,0.1038934936,0.974311541,-1.1600331976 H,0,-1.2226915488,0.5094398256,-2.2272032218 C,0,-1.5265575191,2.4424615019,-1.2442977672 H,0,-0.6983431146,3.1626242813,-1.1369514647 H,0,-2.0183458866,2.679871648,-2.2043017335 H,0,-2.9754975613,3.6406962878,-0.0697350725 H,0,-1.3178079564,-0.88176137,-0.1175166414 C,0,-1.7672007096,2.3348192469,1.2240320544 H,0,-0.9931758092,3.1002836732,1.419925421 C,0,-1.2308691059,0.8713097532,1.2085495461 H,0,-0.144218167,0.7837104687,1.3954877665 O,0,-2.6257894028,2.4049624366,2.3830040196 O,0,-1.8329090712,0.2415889738,2.3601829531 C,0,-2.9154988436,1.0671258889,2.8295920761 H,0,-2.8703213491,1.0721669237,3.9268722007 H,0,-3.8617388086,0.7251532474,2.3875039756 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5544 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1072 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5545 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1072 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5532 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1028 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5465 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1028 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1045 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1061 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5588 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4441 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.444 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4401 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6528 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0053 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3417 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 107.2697 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.2184 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 108.9393 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 111.7005 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 106.0271 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.4324 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 107.2903 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 112.2167 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.9189 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 111.6991 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 106.0275 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 110.4347 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6526 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3425 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0048 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.3547 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.2324 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8972 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.1821 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.8345 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2693 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9052 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.348 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.2378 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.8282 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.2709 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.1797 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 112.0533 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.6726 calculate D2E/DX2 analytically ! ! A33 A(3,15,19) 111.667 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.2511 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 103.9051 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9604 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.6805 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 112.0466 calculate D2E/DX2 analytically ! ! A39 A(2,17,20) 111.6758 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 114.2493 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9551 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 103.9022 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.8704 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.8677 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2769 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2988 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7307 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.3006 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7408 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0257 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.7103 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.2477 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 56.6424 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.4314 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.6106 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -123.2159 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0731 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9708 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.9193 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.183 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2789 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.3456 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 54.7504 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -59.36 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.0155 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.1115 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 60.9874 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 177.3629 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -61.5411 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -53.7708 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 178.245 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) 62.1473 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.3878 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -66.5964 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,20) 177.3058 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -177.4441 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) 54.5718 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,20) -61.526 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 57.6002 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -122.3055 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.3463 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 0.748 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -56.7535 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 123.3408 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -54.7426 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -177.2642 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 66.3639 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.1149 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 59.3636 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -57.0084 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 61.5355 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -60.9861 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -177.358 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -178.2331 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 53.7814 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,19) -62.1331 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 66.594 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.3915 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,19) -177.306 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) -54.5741 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 177.4404 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,19) 61.5259 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0087 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 122.2458 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.4753 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -122.2355 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0015 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 117.2805 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 120.4797 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -117.2832 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0043 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0077 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 126.7587 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,20) -120.0954 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -126.7471 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0038 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 113.1498 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,2) 120.0994 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -113.1497 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0037 calculate D2E/DX2 analytically ! ! D71 D(3,15,19,21) 103.8842 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) -135.1473 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) -14.8734 calculate D2E/DX2 analytically ! ! D74 D(2,17,20,21) -103.8917 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) 14.8769 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) 135.145 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) 24.4196 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) 138.9651 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) -94.1703 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) -24.4223 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) -138.9666 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) 94.1609 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153540 0.297970 -0.277297 2 6 0 -1.653216 0.173353 -0.113279 3 6 0 -2.549621 2.618882 -0.087327 4 6 0 -3.615273 1.557328 -0.263034 5 1 0 -3.743367 -0.597579 -0.389509 6 1 0 -4.644647 1.861644 -0.364411 7 6 0 -0.994240 0.990527 -1.259627 8 1 0 0.103893 0.974312 -1.160033 9 1 0 -1.222692 0.509440 -2.227203 10 6 0 -1.526558 2.442462 -1.244298 11 1 0 -0.698343 3.162624 -1.136951 12 1 0 -2.018346 2.679872 -2.204302 13 1 0 -2.975498 3.640696 -0.069735 14 1 0 -1.317808 -0.881761 -0.117517 15 6 0 -1.767201 2.334819 1.224032 16 1 0 -0.993176 3.100284 1.419925 17 6 0 -1.230869 0.871310 1.208550 18 1 0 -0.144218 0.783710 1.395488 19 8 0 -2.625789 2.404962 2.383004 20 8 0 -1.832909 0.241589 2.360183 21 6 0 -2.915499 1.067126 2.829592 22 1 0 -2.870321 1.072167 3.926872 23 1 0 -3.861739 0.725153 2.387504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514399 0.000000 3 C 2.405709 2.604769 0.000000 4 C 1.341410 2.405718 1.514392 0.000000 5 H 1.078191 2.244854 3.444121 2.162413 0.000000 6 H 2.162420 3.444132 2.244843 1.078191 2.619296 7 C 2.471272 1.554393 2.538707 2.860817 3.291942 8 H 3.442025 2.196512 3.300977 3.869976 4.226815 9 H 2.752278 2.183342 3.284746 3.268100 3.310048 10 C 2.860246 2.538523 1.554466 2.471654 3.858336 11 H 3.869528 3.300822 2.196496 3.442265 4.895914 12 H 3.267334 3.284559 2.183473 2.752962 4.124422 13 H 3.353893 3.711171 1.107152 2.187944 4.319127 14 H 2.187969 1.107151 3.711169 3.353905 2.457250 15 C 2.885252 2.544274 1.553234 2.496243 3.886864 16 H 3.924372 3.369464 2.219477 3.476846 4.950939 17 C 2.496622 1.553303 2.544093 2.884711 3.320252 18 H 3.477093 2.219457 3.369355 3.923952 4.248299 19 O 3.434405 3.486747 2.480746 2.949420 4.236870 20 O 2.950177 2.480919 3.486474 3.433549 3.451791 21 C 3.209521 3.324557 3.324189 3.208476 3.717421 22 H 4.284230 4.314167 4.313812 4.283182 4.709714 23 H 2.790196 3.381711 3.381220 2.789016 3.078220 6 7 8 9 10 6 H 0.000000 7 C 3.858202 0.000000 8 H 4.895815 1.102760 0.000000 9 H 4.124103 1.104463 1.764875 0.000000 10 C 3.291509 1.546516 2.195663 2.189751 0.000000 11 H 4.226427 2.195589 2.330843 2.915987 1.102768 12 H 3.309404 2.189769 2.916047 2.311788 1.104458 13 H 2.457218 3.516336 4.216753 4.187095 2.216933 14 H 4.319153 2.216884 2.559899 2.528886 3.516201 15 C 3.320654 2.927995 3.322009 3.942020 2.482367 16 H 4.248685 3.410437 3.518452 4.479587 2.795588 17 C 3.887010 2.482358 2.720732 3.454767 2.927868 18 H 4.951065 2.795523 2.574602 3.789752 3.410394 19 O 3.452429 4.234542 4.695854 5.178388 3.790387 20 O 4.237199 3.790422 4.084117 4.635539 4.234380 21 C 3.717911 4.518719 5.004244 5.361696 4.518549 22 H 4.710267 5.515988 5.893398 6.395623 5.515832 23 H 3.078569 4.646992 5.326663 5.320397 4.646741 11 12 13 14 15 11 H 0.000000 12 H 1.764850 0.000000 13 H 2.559870 2.528972 0.000000 14 H 4.216638 4.186963 4.816933 0.000000 15 C 2.720655 3.454795 2.199802 3.513986 0.000000 16 H 2.574574 3.789821 2.537860 4.280864 1.106085 17 C 3.321909 3.941899 3.513864 2.199834 1.558766 18 H 3.518456 4.479539 4.280816 2.537773 2.251535 19 O 4.084016 4.635508 2.768621 4.331971 1.444060 20 O 4.695704 5.178236 4.331736 2.768798 2.382597 21 C 5.004034 5.361522 3.877236 3.877657 2.345945 22 H 5.893200 6.395457 4.751976 4.752390 3.180646 23 H 5.326361 5.320122 3.914567 3.915212 2.886483 16 17 18 19 20 16 H 0.000000 17 C 2.251556 0.000000 18 H 2.467354 1.106088 0.000000 19 O 2.019014 2.382695 3.124395 0.000000 20 O 3.124319 1.444043 2.018962 2.304206 0.000000 21 C 3.133084 2.346082 3.133205 1.439854 1.440089 22 H 3.731181 3.180790 3.731321 2.054183 2.054410 23 H 3.847870 2.886654 3.848049 2.085510 2.085841 21 22 23 21 C 0.000000 22 H 1.098221 0.000000 23 H 1.098980 1.863594 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600962 -0.670667 1.469756 2 6 0 -0.724265 -1.302330 0.098916 3 6 0 -0.723721 1.302439 0.098910 4 6 0 -0.599781 0.670743 1.469670 5 1 0 -0.521750 -1.309618 2.334605 6 1 0 -0.522207 1.309679 2.334678 7 6 0 -2.040477 -0.773042 -0.536360 8 1 0 -2.156860 -1.165163 -1.560457 9 1 0 -2.901855 -1.155558 0.039441 10 6 0 -2.040209 0.773474 -0.536243 11 1 0 -2.156488 1.165680 -1.560328 12 1 0 -2.901484 1.156230 0.039543 13 1 0 -0.706847 2.408519 0.144614 14 1 0 -0.707645 -2.408414 0.144590 15 6 0 0.427814 0.779304 -0.802662 16 1 0 0.404963 1.233553 -1.810908 17 6 0 0.427558 -0.779462 -0.802563 18 1 0 0.404626 -1.233801 -1.810769 19 8 0 1.722757 1.151911 -0.283435 20 8 0 1.722429 -1.152295 -0.283366 21 6 0 2.325501 -0.000112 0.335210 22 1 0 3.388516 -0.000216 0.059370 23 1 0 2.106795 0.000104 1.412208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269673 1.1690525 1.0615937 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.135653175427 -1.267377494670 2.777436830220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.368662010011 -2.461047347730 0.186924941348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.367634516191 2.461252934209 0.186912634881 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.133421326981 1.267519952979 2.777273590912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.985964250617 -2.474819046395 4.411764377823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.986828915490 2.474933733984 4.411902244381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.855942968614 -1.460837621314 -1.013572640014 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -4.075874040754 -2.201839568749 -2.948836485760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -5.483712150884 -2.183688222995 0.074533030513 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -3.855435734840 1.461653328103 -1.013352183490 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -4.075172250330 2.202815256915 -2.948592543703 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -5.483010693616 2.184958257888 0.074724574787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -1.335747799593 4.551440566978 0.273281515766 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.337254761810 -4.551243016631 0.273235870781 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 0.808450827979 1.472670603675 -1.516811520617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 0.765270006657 2.331078079370 -3.422120005442 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 38 - 41 0.807967852102 -1.472970130853 -1.516623564259 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 42 - 42 0.764632185392 -2.331545940723 -3.421857604440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.255538184423 2.176796818038 -0.535613659621 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.254918998538 -2.177521212446 -0.535483334772 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.394559628568 -0.000211341732 0.633455448351 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 6.403368007857 -0.000408936003 0.112192759184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 3.981265739991 0.000196695621 2.668686997265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0222751283 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Endo Product Minimum 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) = -0.114057047043 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9970 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=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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 -- -1.16106 -1.10570 -1.04412 -0.96521 -0.96061 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80247 -0.77610 -0.76451 Alpha occ. eigenvalues -- -0.66412 -0.63922 -0.63775 -0.61713 -0.58688 Alpha occ. eigenvalues -- -0.55834 -0.53873 -0.51921 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48820 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38069 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08178 0.11364 0.12284 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13586 0.14173 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16500 0.17156 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20333 0.20881 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16106 -1.10570 -1.04412 -0.96521 -0.96061 1 1 C 1S 0.18602 -0.23407 0.03712 0.40441 -0.16512 2 1PX 0.00689 0.02728 0.00485 -0.00415 0.01041 3 1PY 0.04458 -0.05458 -0.02887 0.12966 0.12737 4 1PZ -0.07806 0.07972 -0.02210 0.03174 0.07913 5 2 C 1S 0.23156 -0.27154 0.11089 0.00749 -0.43026 6 1PX 0.03474 0.05163 0.04117 -0.03770 0.01652 7 1PY 0.07905 -0.07887 -0.00673 0.02603 0.02843 8 1PZ -0.01067 -0.00223 -0.01362 0.17124 0.01758 9 3 C 1S 0.23161 -0.27145 -0.11104 0.00520 0.43043 10 1PX 0.03477 0.05166 -0.04107 -0.03767 -0.01587 11 1PY -0.07906 0.07885 -0.00669 -0.02617 0.02822 12 1PZ -0.01068 -0.00224 0.01359 0.17136 -0.01629 13 4 C 1S 0.18605 -0.23402 -0.03730 0.40353 0.16851 14 1PX 0.00677 0.02746 -0.00481 -0.00444 -0.01027 15 1PY -0.04457 0.05459 -0.02884 -0.13032 0.12629 16 1PZ -0.07807 0.07966 0.02214 0.03221 -0.07888 17 5 H 1S 0.04949 -0.06541 0.01749 0.16312 -0.08247 18 6 H 1S 0.04949 -0.06540 -0.01755 0.16270 0.08384 19 7 C 1S 0.15628 -0.28663 0.03031 -0.07348 -0.22866 20 1PX 0.05714 -0.06274 0.01676 -0.01054 -0.07479 21 1PY 0.02724 -0.04725 -0.01895 -0.00872 0.13129 22 1PZ 0.02192 -0.03371 0.00452 0.05666 -0.03206 23 8 H 1S 0.05794 -0.10705 0.01538 -0.06097 -0.10985 24 9 H 1S 0.05381 -0.10964 0.01233 -0.01173 -0.10581 25 10 C 1S 0.15628 -0.28661 -0.03056 -0.07464 0.22611 26 1PX 0.05713 -0.06270 -0.01678 -0.01093 0.07506 27 1PY -0.02726 0.04728 -0.01891 0.00805 0.13174 28 1PZ 0.02191 -0.03368 -0.00454 0.05650 0.03248 29 11 H 1S 0.05795 -0.10704 -0.01547 -0.06153 0.10855 30 12 H 1S 0.05381 -0.10963 -0.01244 -0.01227 0.10476 31 13 H 1S 0.07134 -0.08591 -0.05452 -0.00702 0.20688 32 14 H 1S 0.07132 -0.08595 0.05447 -0.00593 -0.20688 33 15 C 1S 0.33661 -0.04026 -0.18828 -0.31597 0.17580 34 1PX 0.05544 0.18223 -0.11493 -0.00609 -0.11447 35 1PY -0.06917 -0.00214 -0.10429 0.03574 0.10017 36 1PZ 0.08044 -0.00015 -0.06243 0.07123 0.02985 37 16 H 1S 0.10630 -0.02224 -0.07505 -0.16533 0.08864 38 17 C 1S 0.33653 -0.04038 0.18861 -0.31491 -0.17637 39 1PX 0.05541 0.18214 0.11516 -0.00664 0.11458 40 1PY 0.06920 0.00215 -0.10424 -0.03634 0.10009 41 1PZ 0.08038 -0.00020 0.06245 0.07142 -0.02935 42 18 H 1S 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-0.02409 -0.05344 -0.03368 6 1PX 0.03157 -0.08898 0.12665 0.11466 -0.03280 7 1PY 0.24821 0.06644 -0.15944 0.15792 0.06886 8 1PZ 0.05408 0.14648 0.00070 -0.17608 0.12159 9 3 C 1S -0.04085 0.21652 -0.02491 -0.05359 -0.03373 10 1PX 0.03155 0.08950 0.12637 0.11452 -0.03269 11 1PY -0.24824 0.06692 0.15910 -0.15803 -0.06880 12 1PZ 0.05407 -0.14655 0.00124 -0.17600 0.12152 13 4 C 1S -0.07335 -0.19966 0.00359 0.00737 -0.01683 14 1PX 0.00750 0.00702 0.10491 0.07510 -0.06484 15 1PY -0.09201 -0.13697 0.10359 -0.18949 -0.05566 16 1PZ -0.23356 -0.12282 0.13583 0.01715 -0.17511 17 5 H 1S -0.18871 0.21589 0.11739 -0.05875 -0.12772 18 6 H 1S -0.18878 -0.21546 0.11802 -0.05871 -0.12757 19 7 C 1S 0.01382 0.15174 0.03393 0.00494 0.00335 20 1PX 0.02144 -0.15564 -0.17118 0.14308 -0.13504 21 1PY 0.13477 -0.07065 -0.04487 0.10917 0.06571 22 1PZ 0.07889 -0.01566 -0.11340 -0.21411 0.29100 23 8 H 1S -0.07994 0.10924 0.10719 0.09867 -0.18853 24 9 H 1S -0.01132 0.16101 0.07640 -0.17257 0.16066 25 10 C 1S 0.01386 -0.15160 0.03450 0.00498 0.00339 26 1PX 0.02139 0.15500 -0.17177 0.14296 -0.13510 27 1PY -0.13476 -0.07058 0.04520 -0.10918 -0.06568 28 1PZ 0.07886 0.01508 -0.11344 -0.21410 0.29089 29 11 H 1S -0.07991 -0.10876 0.10760 0.09870 -0.18844 30 12 H 1S -0.01130 -0.16079 0.07703 -0.17249 0.16066 31 13 H 1S -0.17886 0.14083 0.09376 -0.13336 -0.05931 32 14 H 1S -0.17885 -0.14058 0.09432 -0.13323 -0.05933 33 15 C 1S -0.04149 0.02190 0.01521 0.00267 0.04143 34 1PX 0.00652 -0.22781 0.08887 -0.19233 0.12275 35 1PY -0.18485 0.01298 0.09103 0.14623 0.12231 36 1PZ 0.26356 0.04921 0.16907 0.03876 -0.08690 37 16 H 1S -0.22894 -0.01116 -0.06573 0.02604 0.10663 38 17 C 1S -0.04141 -0.02183 0.01534 0.00264 0.04137 39 1PX 0.00657 0.22801 0.08798 -0.19252 0.12281 40 1PY 0.18483 0.01253 -0.09111 -0.14615 -0.12231 41 1PZ 0.26347 -0.04862 0.16916 0.03884 -0.08683 42 18 H 1S -0.22885 0.01097 -0.06567 0.02598 0.10654 43 19 O 1S -0.06734 -0.03236 -0.10817 0.18590 0.02286 44 1PX -0.11188 0.21863 -0.30401 0.04260 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1S 0.14674 0.53843 -0.00005 -0.00003 0.08155 56 23 H 1S 0.40695 -0.44237 0.00017 0.00004 -0.04099 51 52 53 54 55 V V V V V Eigenvalues -- 0.21279 0.22445 0.22494 0.22704 0.22743 1 1 C 1S 0.13063 -0.03460 -0.27458 -0.29373 0.18615 2 1PX -0.00055 0.01476 -0.01665 -0.02086 -0.00974 3 1PY 0.04106 0.02908 -0.26660 0.26056 0.17979 4 1PZ -0.03950 -0.02257 -0.07070 -0.18824 0.07505 5 2 C 1S -0.08151 0.09165 -0.14827 0.09326 0.11550 6 1PX 0.02956 -0.09093 0.03359 0.02797 0.05153 7 1PY 0.02096 -0.08363 0.23071 -0.11274 -0.17945 8 1PZ -0.09749 -0.02170 0.02156 0.11896 0.01052 9 3 C 1S 0.08142 0.09349 0.14704 0.09371 -0.11518 10 1PX -0.02952 -0.09131 -0.03231 0.02808 -0.05153 11 1PY 0.02093 0.08638 0.22961 0.11369 -0.17900 12 1PZ 0.09750 -0.02193 -0.02138 0.11895 -0.01008 13 4 C 1S -0.13069 -0.03111 0.27519 -0.29297 -0.18720 14 1PX 0.00078 0.01506 0.01583 -0.02008 0.01011 15 1PY 0.04102 -0.03209 -0.26605 -0.26170 0.17884 16 1PZ 0.03940 -0.02139 0.07113 -0.18846 -0.07579 17 5 H 1S -0.05154 0.05583 0.10935 0.47755 -0.08928 18 6 H 1S 0.05166 0.05405 -0.11033 0.47770 0.09102 19 7 C 1S -0.04335 -0.36724 0.22204 0.07540 0.33509 20 1PX -0.13284 0.16060 -0.13424 -0.00960 -0.20002 21 1PY 0.01076 0.21930 -0.09987 -0.04056 -0.00998 22 1PZ 0.43699 0.03828 -0.00409 -0.03859 -0.03356 23 8 H 1S 0.39640 0.31616 -0.18032 -0.08109 -0.24790 24 9 H 1S -0.29170 0.36910 -0.26389 -0.04493 -0.33085 25 10 C 1S 0.04335 -0.36996 -0.21755 0.07652 -0.33479 26 1PX 0.13283 0.16219 0.13228 -0.01026 0.19997 27 1PY 0.01075 -0.22055 -0.09722 0.04049 -0.00989 28 1PZ -0.43688 0.03830 0.00369 -0.03863 0.03345 29 11 H 1S -0.39630 0.31835 0.17651 -0.08182 0.24761 30 12 H 1S 0.29163 0.37235 0.25936 -0.04604 0.33064 31 13 H 1S -0.08107 -0.13749 -0.28370 -0.16170 0.20845 32 14 H 1S 0.08116 -0.13405 0.28549 -0.16067 -0.20905 33 15 C 1S 0.01265 0.01737 0.01988 0.01306 0.00272 34 1PX -0.00116 0.01847 0.01791 -0.01847 -0.00494 35 1PY 0.00724 0.00990 -0.04282 0.00406 0.04771 36 1PZ 0.00473 0.00581 -0.00593 -0.02133 0.02053 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0.85861 25 10 C 1S 1.09420 26 1PX 1.05188 27 1PY 1.00225 28 1PZ 1.12282 29 11 H 1S 0.86785 30 12 H 1S 0.85862 31 13 H 1S 0.85897 32 14 H 1S 0.85897 33 15 C 1S 1.12690 34 1PX 0.79782 35 1PY 0.96712 36 1PZ 1.00730 37 16 H 1S 0.86267 38 17 C 1S 1.12690 39 1PX 0.79787 40 1PY 0.96708 41 1PZ 1.00729 42 18 H 1S 0.86267 43 19 O 1S 1.85954 44 1PX 1.39079 45 1PY 1.44207 46 1PZ 1.79138 47 20 O 1S 1.85961 48 1PX 1.39074 49 1PY 1.44203 50 1PZ 1.79144 51 21 C 1S 1.12092 52 1PX 0.98432 53 1PY 0.68532 54 1PZ 0.98271 55 22 H 1S 0.86581 56 23 H 1S 0.88406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122519 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122525 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854592 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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0.000000 0.000000 0.000000 0.000000 13 H 0.858971 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858974 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899139 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899152 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862670 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 6.483786 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483818 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773271 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865805 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884063 Mulliken charges: 1 1 C -0.159101 2 C -0.122519 3 C -0.122525 4 C -0.159129 5 H 0.145408 6 H 0.145406 7 C -0.271160 8 H 0.132154 9 H 0.141391 10 C -0.271140 11 H 0.132151 12 H 0.141381 13 H 0.141029 14 H 0.141026 15 C 0.100861 16 H 0.137331 17 C 0.100848 18 H 0.137330 19 O -0.483786 20 O -0.483818 21 C 0.226729 22 H 0.134195 23 H 0.115937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013693 2 C 0.018508 3 C 0.018504 4 C -0.013723 7 C 0.002385 10 C 0.002392 15 C 0.238192 17 C 0.238178 19 O -0.483786 20 O -0.483818 21 C 0.476861 APT charges: 1 1 C -0.180126 2 C -0.121337 3 C -0.121307 4 C -0.180157 5 H 0.162880 6 H 0.162876 7 C -0.278398 8 H 0.128523 9 H 0.137303 10 C -0.278369 11 H 0.128529 12 H 0.137275 13 H 0.125639 14 H 0.125631 15 C 0.267635 16 H 0.093271 17 C 0.267586 18 H 0.093284 19 O -0.648357 20 O -0.648284 21 C 0.472361 22 H 0.108874 23 H 0.044643 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017247 2 C 0.004295 3 C 0.004332 4 C -0.017281 7 C -0.012572 10 C -0.012565 15 C 0.360906 17 C 0.360869 19 O -0.648357 20 O -0.648284 21 C 0.625878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2766 Y= 0.0008 Z= -0.0403 Tot= 2.2770 N-N= 3.880222751283D+02 E-N=-6.996425532777D+02 KE=-3.767610864202D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161057 -1.095924 2 O -1.105705 -1.061012 3 O -1.044123 -0.880895 4 O -0.965212 -0.968695 5 O -0.960613 -0.977941 6 O -0.952192 -0.970726 7 O -0.857381 -0.813717 8 O -0.802472 -0.762432 9 O -0.776102 -0.784117 10 O -0.764514 -0.803379 11 O -0.664121 -0.665833 12 O -0.639218 -0.620169 13 O -0.637748 -0.600822 14 O -0.617125 -0.571923 15 O -0.586882 -0.570415 16 O -0.558340 -0.553516 17 O -0.538733 -0.535954 18 O -0.519211 -0.512641 19 O -0.515037 -0.473656 20 O -0.509303 -0.489392 21 O -0.488202 -0.484680 22 O -0.485466 -0.504039 23 O -0.472108 -0.407653 24 O -0.469567 -0.454704 25 O -0.442216 -0.413215 26 O -0.418447 -0.423953 27 O -0.415930 -0.435093 28 O -0.380686 -0.365219 29 O -0.378941 -0.316828 30 O -0.350347 -0.319514 31 V 0.037003 -0.293518 32 V 0.061591 -0.199068 33 V 0.081783 -0.167005 34 V 0.113638 -0.178173 35 V 0.122841 -0.229342 36 V 0.126003 -0.214179 37 V 0.132974 -0.196195 38 V 0.135857 -0.212076 39 V 0.141727 -0.219118 40 V 0.148353 -0.204993 41 V 0.155010 -0.244253 42 V 0.164996 -0.119978 43 V 0.171559 -0.229307 44 V 0.190357 -0.272772 45 V 0.191207 -0.275399 46 V 0.195704 -0.269786 47 V 0.200291 -0.243838 48 V 0.203333 -0.252130 49 V 0.208808 -0.260445 50 V 0.209812 -0.273679 51 V 0.212793 -0.248354 52 V 0.224448 -0.266563 53 V 0.224942 -0.245907 54 V 0.227043 -0.257700 55 V 0.227428 -0.255531 56 V 0.230126 -0.230106 Total kinetic energy from orbitals=-3.767610864202D+01 Exact polarizability: 67.204 0.024 75.394 4.160 -0.002 58.119 Approx polarizability: 46.585 0.024 61.822 5.059 -0.001 43.058 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 --- -3.2481 -0.0759 -0.0032 0.1154 1.3967 2.5105 Low frequencies --- 101.4315 185.1172 224.0947 Diagonal vibrational polarizability: 11.8163012 6.1707255 12.3986153 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 -- 101.4315 185.1171 224.0947 Red. masses -- 4.5756 2.5962 1.8994 Frc consts -- 0.0277 0.0524 0.0562 IR Inten -- 0.3346 7.2092 0.0617 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 2 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 3 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 4 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 5 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 6 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 7 6 0.00 -0.08 0.11 -0.02 0.00 0.06 -0.08 0.01 0.14 8 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 9 1 0.06 0.00 0.24 0.03 0.00 0.12 0.01 0.21 0.41 10 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 0.08 0.01 -0.14 11 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 12 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 13 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 14 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 15 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 16 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 17 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 18 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 19 8 -0.03 -0.02 0.27 0.00 -0.02 -0.03 0.04 0.02 -0.04 20 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.03 0.02 0.04 21 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 22 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 4 5 6 A A A Frequencies -- 238.8736 317.5825 352.4721 Red. masses -- 4.0531 4.6112 2.7531 Frc consts -- 0.1363 0.2740 0.2015 IR Inten -- 13.7109 0.7899 1.9253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.11 -0.05 -0.06 0.03 0.13 0.00 0.07 2 6 0.03 0.00 0.10 -0.07 -0.04 0.03 -0.03 0.00 0.09 3 6 0.03 0.00 0.10 0.07 -0.04 -0.03 -0.03 0.00 0.09 4 6 -0.17 0.00 0.11 0.05 -0.06 -0.03 0.13 0.00 0.07 5 1 -0.36 0.00 0.13 -0.12 -0.04 0.04 0.33 0.00 0.05 6 1 -0.36 0.00 0.13 0.12 -0.04 -0.04 0.33 0.00 0.05 7 6 0.07 0.00 -0.02 -0.04 0.15 0.04 0.09 0.00 -0.14 8 1 0.17 0.00 -0.03 -0.12 0.12 0.07 0.33 0.01 -0.18 9 1 0.02 0.00 -0.11 -0.05 0.26 0.10 -0.04 -0.01 -0.36 10 6 0.07 0.00 -0.02 0.04 0.15 -0.04 0.09 0.00 -0.14 11 1 0.17 0.00 -0.03 0.12 0.12 -0.07 0.33 -0.01 -0.18 12 1 0.02 0.00 -0.11 0.05 0.26 -0.10 -0.04 0.01 -0.36 13 1 0.04 0.00 0.11 0.26 -0.04 -0.02 -0.06 0.00 0.13 14 1 0.04 0.00 0.11 -0.26 -0.04 0.02 -0.06 0.00 0.13 15 6 0.00 0.00 0.05 -0.05 -0.19 -0.06 -0.08 0.01 0.03 16 1 -0.13 -0.01 0.04 -0.03 -0.31 -0.11 -0.12 0.00 0.03 17 6 0.00 0.00 0.05 0.05 -0.19 0.06 -0.08 -0.01 0.03 18 1 -0.13 0.01 0.04 0.03 -0.31 0.11 -0.12 0.00 0.03 19 8 0.11 -0.03 -0.21 -0.20 0.05 0.12 -0.08 0.00 -0.01 20 8 0.11 0.03 -0.21 0.20 0.05 -0.12 -0.08 0.00 -0.01 21 6 -0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 -0.02 22 1 0.01 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 -0.03 23 1 -0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 376.0275 457.2964 527.7255 Red. masses -- 3.3039 4.1015 3.5170 Frc consts -- 0.2752 0.5053 0.5771 IR Inten -- 0.3358 3.0853 0.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.02 -0.04 -0.07 0.00 0.03 0.13 -0.12 0.10 2 6 0.08 0.03 -0.04 0.17 -0.02 0.01 -0.08 -0.06 0.13 3 6 -0.08 0.03 0.04 0.17 0.02 0.01 0.08 -0.06 -0.13 4 6 -0.23 0.02 0.04 -0.07 0.00 0.03 -0.13 -0.12 -0.10 5 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 -0.02 0.14 6 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 -0.02 -0.14 7 6 0.06 0.11 0.01 0.18 -0.01 0.07 0.00 0.03 0.00 8 1 0.05 0.11 0.01 0.12 0.00 0.07 0.21 0.08 -0.05 9 1 0.10 0.08 0.04 0.19 0.01 0.10 -0.12 0.03 -0.20 10 6 -0.06 0.11 -0.01 0.18 0.01 0.07 0.00 0.03 0.00 11 1 -0.05 0.11 -0.01 0.12 0.00 0.07 -0.21 0.08 0.05 12 1 -0.10 0.08 -0.04 0.19 -0.01 0.10 0.12 0.03 0.20 13 1 0.03 0.03 0.03 0.27 0.02 0.03 0.13 -0.06 -0.05 14 1 -0.03 0.03 -0.03 0.27 -0.02 0.03 -0.13 -0.06 0.05 15 6 -0.07 -0.06 0.04 -0.01 0.00 -0.15 0.11 0.02 -0.07 16 1 -0.13 -0.04 0.04 -0.01 0.03 -0.13 0.23 -0.04 -0.10 17 6 0.07 -0.06 -0.04 -0.01 0.00 -0.15 -0.11 0.02 0.07 18 1 0.13 -0.04 -0.04 -0.01 -0.03 -0.13 -0.23 -0.04 0.10 19 8 -0.05 -0.08 -0.05 -0.15 0.04 0.06 0.10 0.09 0.04 20 8 0.05 -0.08 0.05 -0.15 -0.04 0.06 -0.10 0.09 -0.04 21 6 0.00 -0.03 0.00 -0.12 0.00 -0.06 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.15 0.00 -0.18 0.00 -0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 589.2061 621.6400 689.8951 Red. masses -- 4.2535 6.6805 6.7953 Frc consts -- 0.8700 1.5210 1.9056 IR Inten -- 0.1710 2.2251 0.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.14 0.02 0.01 0.24 0.00 0.00 0.00 2 6 0.15 0.01 0.09 0.01 0.36 0.00 -0.01 0.03 -0.01 3 6 -0.15 0.01 -0.09 0.01 -0.36 0.00 -0.01 -0.03 -0.01 4 6 0.08 -0.14 -0.14 0.02 -0.01 0.24 0.00 0.00 0.00 5 1 -0.36 -0.06 0.21 -0.05 -0.19 0.08 0.08 -0.01 -0.02 6 1 0.36 -0.06 -0.21 -0.05 0.19 0.08 0.08 0.01 -0.02 7 6 0.17 0.13 0.08 -0.13 0.04 -0.07 -0.03 0.01 -0.01 8 1 0.24 0.06 0.10 -0.02 -0.06 -0.05 -0.09 -0.03 0.01 9 1 0.21 0.06 0.11 -0.08 -0.09 -0.08 0.01 0.02 0.06 10 6 -0.17 0.13 -0.08 -0.13 -0.04 -0.07 -0.03 -0.01 -0.01 11 1 -0.24 0.06 -0.10 -0.02 0.06 -0.05 -0.09 0.03 0.01 12 1 -0.21 0.06 -0.11 -0.08 0.09 -0.08 0.01 -0.02 0.06 13 1 -0.17 0.01 0.08 0.04 -0.34 -0.01 -0.08 -0.02 -0.02 14 1 0.17 0.01 -0.08 0.04 0.34 -0.01 -0.08 0.02 -0.02 15 6 -0.05 0.09 -0.04 0.09 -0.05 -0.19 0.13 0.07 0.10 16 1 0.00 0.11 -0.03 0.09 0.19 -0.07 -0.06 -0.16 0.00 17 6 0.05 0.09 0.04 0.09 0.05 -0.19 0.13 -0.07 0.10 18 1 0.00 0.11 0.03 0.09 -0.19 -0.07 -0.06 0.16 0.00 19 8 -0.01 -0.06 -0.03 0.01 0.01 0.02 0.05 0.37 0.01 20 8 0.01 -0.06 0.03 0.01 -0.01 0.02 0.05 -0.37 0.01 21 6 0.00 -0.07 0.00 0.02 0.00 0.01 -0.22 0.00 -0.20 22 1 0.00 -0.01 0.00 0.02 0.00 0.01 -0.17 0.00 0.11 23 1 0.00 -0.04 0.00 0.02 0.00 0.01 -0.59 0.00 -0.26 13 14 15 A A A Frequencies -- 753.8229 787.0706 834.8990 Red. masses -- 5.4736 1.2791 1.4771 Frc consts -- 1.8326 0.4669 0.6067 IR Inten -- 0.6003 21.4394 55.5614 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 3 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 4 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 5 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 6 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 7 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 8 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 9 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 10 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 11 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 12 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 13 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 14 1 0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 -0.01 0.01 15 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.05 16 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 17 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 18 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 19 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 20 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5943 912.3590 924.6820 Red. masses -- 2.9540 2.4793 3.1993 Frc consts -- 1.3898 1.2159 1.6117 IR Inten -- 31.1085 17.3371 12.8010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 0.02 0.00 0.03 0.01 -0.09 0.08 2 6 -0.03 0.03 0.03 -0.07 -0.10 0.07 0.01 0.26 -0.02 3 6 0.03 0.03 -0.03 -0.07 0.10 0.07 -0.01 0.26 0.02 4 6 -0.02 -0.03 -0.13 0.02 0.00 0.03 -0.01 -0.09 -0.08 5 1 -0.07 0.12 0.24 -0.13 0.10 0.12 -0.01 -0.21 -0.03 6 1 0.07 0.12 -0.24 -0.13 -0.09 0.12 0.01 -0.21 0.03 7 6 -0.09 -0.01 0.02 -0.01 0.00 -0.03 0.00 -0.06 -0.03 8 1 0.13 0.01 -0.02 -0.08 -0.15 0.05 -0.08 -0.16 0.02 9 1 -0.25 0.04 -0.22 -0.08 0.21 0.03 0.12 -0.18 0.08 10 6 0.09 -0.01 -0.02 -0.01 0.01 -0.03 0.00 -0.06 0.03 11 1 -0.13 0.01 0.02 -0.08 0.15 0.05 0.08 -0.16 -0.02 12 1 0.25 0.04 0.22 -0.08 -0.21 0.03 -0.12 -0.18 -0.08 13 1 0.00 0.05 -0.04 -0.27 0.09 0.25 0.04 0.22 0.03 14 1 0.00 0.05 0.04 -0.27 -0.09 0.25 -0.04 0.22 -0.03 15 6 -0.03 -0.03 0.21 0.01 0.13 -0.15 -0.01 -0.10 0.02 16 1 -0.06 0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 -0.11 17 6 0.03 -0.03 -0.21 0.01 -0.13 -0.15 0.01 -0.10 -0.02 18 1 0.06 0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 0.11 19 8 -0.02 -0.05 -0.02 0.06 0.02 0.03 0.04 0.04 0.02 20 8 0.02 -0.05 0.02 0.06 -0.02 0.03 -0.04 0.04 -0.02 21 6 0.00 0.11 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 22 1 0.00 0.32 0.00 0.05 0.00 0.06 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6816 965.7341 966.1887 Red. masses -- 1.5862 2.2630 1.8379 Frc consts -- 0.8518 1.2435 1.0109 IR Inten -- 5.6472 0.9889 0.4530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 0.00 0.00 -0.02 -0.10 -0.01 -0.08 2 6 0.00 -0.02 -0.01 -0.06 0.07 -0.04 -0.03 0.05 0.01 3 6 0.00 -0.02 0.01 -0.07 -0.08 -0.04 0.03 0.04 -0.02 4 6 0.12 0.00 -0.07 -0.01 0.00 -0.03 0.09 -0.01 0.08 5 1 0.57 0.10 0.07 -0.09 -0.07 -0.07 0.33 -0.20 -0.25 6 1 -0.57 0.10 -0.07 -0.04 0.10 -0.11 -0.34 -0.19 0.24 7 6 0.03 0.00 -0.07 0.11 0.14 0.05 0.04 0.01 0.12 8 1 -0.26 0.03 -0.02 0.05 0.19 0.02 0.41 -0.10 0.09 9 1 0.16 0.01 0.17 0.09 0.11 0.05 -0.11 -0.04 -0.15 10 6 -0.03 0.00 0.07 0.11 -0.14 0.07 -0.03 -0.01 -0.11 11 1 0.26 0.03 0.02 0.10 -0.18 0.03 -0.40 -0.12 -0.08 12 1 -0.16 0.01 -0.17 0.07 -0.10 0.03 0.12 -0.05 0.16 13 1 -0.02 -0.01 -0.01 -0.54 -0.06 -0.13 -0.02 0.03 -0.01 14 1 0.02 -0.01 0.01 -0.54 0.05 -0.13 -0.04 0.03 0.00 15 6 0.00 0.00 0.02 0.03 0.06 0.03 0.01 0.00 0.01 16 1 0.02 0.06 0.05 0.04 0.11 0.05 0.10 -0.01 0.00 17 6 0.00 0.00 -0.02 0.03 -0.06 0.03 -0.01 -0.01 -0.01 18 1 -0.02 0.06 -0.05 0.05 -0.11 0.05 -0.09 -0.02 0.00 19 8 0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.03 0.01 20 8 -0.01 -0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 21 6 0.00 0.03 0.00 -0.05 -0.01 0.02 0.00 0.07 0.00 22 1 0.00 0.06 0.00 -0.10 -0.01 -0.22 -0.01 0.19 -0.01 23 1 0.00 -0.03 0.00 0.14 0.01 0.04 0.01 -0.07 0.00 22 23 24 A A A Frequencies -- 988.4447 1000.1532 1034.7554 Red. masses -- 1.8850 1.7095 2.0052 Frc consts -- 1.0851 1.0075 1.2650 IR Inten -- 42.0515 14.3436 3.5352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 2 6 0.00 -0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 3 6 0.00 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 4 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 5 1 0.20 0.06 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 6 1 -0.20 0.06 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 7 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 8 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 9 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 10 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 11 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 12 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 13 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 14 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 15 6 -0.07 0.01 0.03 -0.06 -0.05 -0.02 0.00 -0.02 -0.04 16 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 17 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 18 1 0.35 -0.05 -0.01 -0.03 0.02 -0.01 0.14 0.40 -0.22 19 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 20 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 21 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 22 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 23 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7194 1062.0027 1067.8488 Red. masses -- 2.2890 1.6444 1.3030 Frc consts -- 1.4861 1.0927 0.8754 IR Inten -- 2.2471 2.8360 4.6807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.00 -0.01 -0.01 -0.01 2 6 0.06 -0.02 -0.04 0.09 -0.01 0.00 0.05 0.01 0.01 3 6 0.06 0.02 -0.04 -0.09 -0.01 0.00 -0.05 0.01 -0.01 4 6 0.00 0.00 0.05 0.01 0.00 0.01 0.01 -0.01 0.01 5 1 0.04 -0.09 -0.02 0.05 0.02 0.01 0.02 -0.06 -0.05 6 1 0.04 0.09 -0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 7 6 -0.03 -0.03 -0.03 -0.09 0.02 0.00 -0.04 0.01 -0.01 8 1 -0.16 0.20 -0.10 -0.02 0.18 -0.06 -0.04 0.10 -0.04 9 1 0.16 -0.30 0.06 -0.16 0.07 -0.10 -0.04 0.02 -0.03 10 6 -0.03 0.03 -0.03 0.09 0.02 0.00 0.04 0.01 0.01 11 1 -0.16 -0.20 -0.10 0.02 0.18 0.06 0.04 0.10 0.04 12 1 0.16 0.30 0.06 0.16 0.07 0.10 0.05 0.02 0.03 13 1 -0.03 0.02 0.04 -0.44 0.00 0.04 -0.29 0.01 -0.06 14 1 -0.03 -0.02 0.04 0.44 0.00 -0.04 0.29 0.01 0.06 15 6 0.03 0.09 0.06 -0.06 -0.02 -0.04 0.05 -0.01 0.00 16 1 0.28 0.25 0.12 0.00 -0.24 -0.12 0.25 0.03 0.01 17 6 0.03 -0.09 0.06 0.06 -0.02 0.04 -0.05 -0.01 0.00 18 1 0.28 -0.25 0.12 0.01 -0.24 0.12 -0.25 0.03 -0.01 19 8 -0.01 -0.10 0.03 0.07 0.00 0.01 -0.03 -0.04 0.02 20 8 -0.01 0.10 0.03 -0.07 0.00 -0.01 0.03 -0.04 -0.02 21 6 -0.08 0.00 -0.18 0.00 0.04 0.00 0.00 0.07 0.00 22 1 0.00 0.00 0.12 0.00 0.20 0.00 0.00 -0.41 0.00 23 1 -0.35 0.00 -0.18 0.00 -0.46 0.00 0.00 0.68 0.00 28 29 30 A A A Frequencies -- 1081.6189 1086.5218 1108.8590 Red. masses -- 2.9708 1.5273 1.5135 Frc consts -- 2.0477 1.0623 1.0964 IR Inten -- 14.0582 14.2773 40.5537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 2 6 0.03 0.01 0.02 -0.02 -0.02 0.02 -0.07 -0.01 -0.03 3 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 -0.07 0.01 -0.03 4 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.02 0.01 0.03 5 1 0.02 -0.12 -0.09 0.01 0.12 0.09 -0.08 -0.22 -0.12 6 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 -0.08 0.22 -0.12 7 6 0.00 0.02 -0.01 -0.02 0.01 0.02 0.04 -0.04 0.02 8 1 -0.04 0.08 -0.02 0.20 -0.29 0.11 0.00 0.01 0.00 9 1 0.02 0.02 0.02 -0.24 0.32 -0.11 -0.08 0.14 -0.04 10 6 0.00 0.02 0.01 -0.02 -0.02 0.02 0.04 0.04 0.02 11 1 0.05 0.09 0.03 0.20 0.29 0.11 0.00 -0.02 0.00 12 1 -0.03 0.00 -0.02 -0.24 -0.32 -0.11 -0.08 -0.14 -0.04 13 1 -0.29 0.01 -0.23 0.01 0.02 -0.19 0.30 0.02 -0.30 14 1 0.30 0.01 0.22 0.01 -0.02 -0.19 0.30 -0.02 -0.30 15 6 0.19 0.01 0.10 0.09 -0.04 0.01 -0.05 -0.05 0.01 16 1 0.07 -0.26 -0.05 0.24 -0.16 -0.06 0.04 0.39 0.20 17 6 -0.19 0.01 -0.10 0.09 0.04 0.01 -0.05 0.05 0.01 18 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 0.04 -0.38 0.20 19 8 -0.09 0.06 -0.08 -0.01 -0.06 0.01 0.05 0.01 0.01 20 8 0.09 0.06 0.08 -0.02 0.06 0.01 0.05 -0.01 0.01 21 6 0.00 -0.18 0.00 -0.07 0.00 -0.09 -0.07 0.00 -0.02 22 1 0.00 0.56 0.00 -0.06 -0.01 -0.05 -0.07 0.00 -0.12 23 1 0.00 -0.18 0.00 -0.15 0.00 -0.08 0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2749 1115.5949 1144.4341 Red. masses -- 1.3605 1.3124 1.1292 Frc consts -- 0.9970 0.9624 0.8713 IR Inten -- 0.7004 0.9114 0.3703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 2 6 -0.05 0.03 -0.04 -0.01 0.00 -0.06 0.01 0.01 0.03 3 6 -0.05 -0.02 -0.04 0.01 -0.01 0.05 -0.01 0.01 -0.03 4 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 5 1 -0.05 -0.36 -0.27 0.02 0.15 0.11 -0.01 -0.17 -0.12 6 1 -0.05 0.34 -0.26 -0.02 0.18 -0.13 0.01 -0.17 0.12 7 6 0.04 -0.08 0.03 -0.01 -0.01 0.09 -0.03 0.00 0.03 8 1 0.09 -0.12 0.04 0.01 0.32 -0.06 -0.12 0.32 -0.08 9 1 -0.07 0.09 -0.03 0.12 -0.41 -0.01 0.10 -0.27 0.04 10 6 0.04 0.08 0.04 0.01 0.00 -0.08 0.03 0.00 -0.03 11 1 0.09 0.09 0.03 0.00 0.32 0.07 0.12 0.32 0.08 12 1 -0.07 -0.05 -0.03 -0.12 -0.41 0.01 -0.10 -0.27 -0.04 13 1 0.00 -0.03 0.38 0.04 -0.02 0.39 0.11 0.02 -0.42 14 1 0.01 0.03 0.40 -0.04 -0.02 -0.36 -0.11 0.02 0.42 15 6 -0.01 0.04 0.01 0.04 -0.01 -0.01 -0.04 0.00 -0.01 16 1 0.16 -0.25 -0.12 0.04 -0.09 -0.04 -0.04 0.19 0.07 17 6 -0.01 -0.04 0.00 -0.05 -0.01 0.01 0.03 0.00 0.01 18 1 0.16 0.25 -0.13 -0.03 -0.08 0.03 0.04 0.19 -0.07 19 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 23 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 34 35 36 A A A Frequencies -- 1145.2785 1156.0880 1184.0587 Red. masses -- 4.0448 1.7042 1.4849 Frc consts -- 3.1259 1.3420 1.2266 IR Inten -- 155.1099 6.3250 2.2657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 2 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 3 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 4 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 5 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 6 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 7 6 0.00 0.09 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 8 1 -0.03 0.10 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 9 1 0.07 -0.02 0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 10 6 0.00 -0.09 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 11 1 -0.04 -0.12 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 12 1 0.08 0.03 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 13 1 -0.02 -0.05 0.30 -0.19 0.04 -0.24 0.30 0.00 0.24 14 1 -0.01 0.05 0.28 -0.19 -0.04 -0.24 0.30 0.00 0.24 15 6 -0.18 -0.08 -0.05 -0.08 0.06 0.00 0.02 0.02 0.01 16 1 0.15 -0.36 -0.16 -0.09 0.03 -0.01 -0.08 0.03 0.02 17 6 -0.18 0.08 -0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 18 1 0.14 0.35 -0.16 -0.09 -0.02 -0.01 -0.08 -0.03 0.02 19 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 20 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 22 1 -0.13 0.00 -0.13 0.02 0.00 0.05 0.01 0.00 0.00 23 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9967 1214.1018 1216.4074 Red. masses -- 1.8928 1.6059 1.6118 Frc consts -- 1.5926 1.3947 1.4051 IR Inten -- 0.7880 9.8099 0.6432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.04 2 6 0.16 0.01 0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 3 6 -0.16 0.01 -0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 4 6 0.03 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 5 1 0.04 0.00 -0.01 0.05 0.24 0.18 0.00 -0.06 -0.03 6 1 -0.04 0.00 0.01 0.04 -0.24 0.18 0.00 -0.06 0.03 7 6 -0.08 0.00 -0.03 0.00 0.02 0.01 0.01 0.01 0.01 8 1 0.07 -0.11 0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 9 1 -0.08 0.02 -0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 10 6 0.08 0.00 0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 11 1 -0.08 -0.11 -0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 12 1 0.08 0.02 0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 13 1 0.50 -0.01 0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 14 1 -0.50 -0.01 -0.18 0.16 0.03 0.04 0.31 0.02 -0.09 15 6 0.02 -0.03 -0.02 -0.08 0.05 0.04 0.06 -0.10 -0.08 16 1 0.32 0.17 0.06 0.57 0.08 0.02 -0.11 0.50 0.21 17 6 -0.02 -0.03 0.02 -0.09 -0.05 0.04 -0.06 -0.10 0.08 18 1 -0.32 0.17 -0.06 0.57 -0.08 0.02 0.11 0.50 -0.21 19 8 -0.01 0.03 -0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 20 8 0.01 0.03 0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 21 6 0.00 -0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 23 1 0.00 -0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.2136 1234.2443 1265.9989 Red. masses -- 1.6118 1.8898 1.4283 Frc consts -- 1.4419 1.6962 1.3488 IR Inten -- 3.6645 3.3308 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.05 0.02 2 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 -0.01 0.12 3 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 -0.01 -0.12 4 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.05 -0.02 5 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 -0.03 -0.34 -0.27 6 1 0.02 -0.03 0.04 0.02 -0.22 0.17 0.03 -0.34 0.27 7 6 0.03 0.00 0.00 0.02 -0.05 0.02 -0.02 -0.01 -0.03 8 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 -0.02 0.08 -0.05 9 1 0.04 -0.05 0.01 -0.15 0.17 -0.10 0.08 0.01 0.13 10 6 -0.03 0.00 0.00 0.02 0.05 0.02 0.02 -0.01 0.03 11 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 0.02 0.08 0.05 12 1 -0.04 -0.05 -0.01 -0.15 -0.18 -0.10 -0.08 0.01 -0.12 13 1 -0.16 -0.01 0.23 0.21 -0.03 -0.21 0.00 -0.03 0.39 14 1 0.16 -0.01 -0.23 0.21 0.03 -0.21 0.01 -0.03 -0.39 15 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 -0.01 0.02 16 1 0.51 0.05 0.03 -0.42 -0.17 -0.11 -0.26 0.04 0.04 17 6 0.08 0.00 -0.05 -0.02 -0.16 0.01 0.00 -0.01 -0.02 18 1 -0.50 0.05 -0.03 -0.42 0.17 -0.10 0.26 0.04 -0.04 19 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 0.02 -0.01 0.02 20 8 0.04 0.03 0.05 0.02 0.03 0.03 -0.02 -0.01 -0.02 21 6 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 22 1 0.00 -0.31 0.00 0.04 0.00 0.13 0.00 0.18 0.00 23 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 43 44 45 A A A Frequencies -- 1269.8653 1284.4782 1290.6686 Red. masses -- 1.6494 1.1252 1.1234 Frc consts -- 1.5671 1.0938 1.1026 IR Inten -- 9.3040 19.2480 3.6912 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 2 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 5 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 6 1 -0.05 0.09 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 7 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 8 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 9 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.09 10 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 11 1 0.09 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 12 1 0.25 0.30 0.13 0.18 -0.17 0.42 -0.02 0.07 -0.08 13 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.03 0.00 0.03 14 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 15 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 16 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 17 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 18 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.00 -0.01 19 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 20 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 22 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 -0.01 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 -0.01 -0.10 46 47 48 A A A Frequencies -- 1293.3210 1293.8523 1296.3155 Red. masses -- 1.6067 1.1334 1.6174 Frc consts -- 1.5834 1.1179 1.6014 IR Inten -- 6.3704 22.8341 0.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 2 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 3 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 4 6 0.00 0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 5 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 6 1 0.01 -0.26 0.16 -0.01 0.04 -0.03 -0.01 0.15 -0.08 7 6 0.03 -0.04 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 8 1 -0.06 0.15 -0.05 0.34 0.28 -0.17 -0.05 -0.28 0.11 9 1 -0.12 0.19 -0.06 0.13 0.25 0.39 0.13 -0.34 -0.04 10 6 -0.04 -0.03 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 11 1 0.08 0.13 0.03 0.33 -0.29 -0.17 0.05 -0.28 -0.11 12 1 0.12 0.17 0.08 0.12 -0.26 0.39 -0.13 -0.34 0.04 13 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 14 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 15 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 16 1 -0.07 -0.15 -0.07 0.03 -0.04 -0.03 -0.29 -0.04 -0.01 17 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 18 1 0.08 -0.15 0.07 0.02 0.05 -0.03 0.29 -0.04 0.01 19 8 -0.04 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 20 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 22 1 0.00 -0.52 0.00 -0.03 0.01 -0.16 0.00 -0.38 0.00 23 1 0.00 -0.47 0.00 -0.17 0.01 -0.03 0.00 -0.33 0.00 49 50 51 A A A Frequencies -- 1312.0568 1332.5169 1745.8314 Red. masses -- 1.7600 1.7871 8.3652 Frc consts -- 1.7851 1.8696 15.0221 IR Inten -- 19.8849 16.7237 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 0.57 0.05 2 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 -0.04 0.00 3 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 0.04 0.00 4 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 -0.57 0.05 5 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 -0.03 0.15 -0.29 6 1 0.00 0.11 -0.13 0.02 -0.26 0.15 -0.03 -0.15 -0.29 7 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 0.01 0.00 8 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 0.01 -0.01 0.00 9 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 -0.01 0.00 10 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 -0.01 0.00 11 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 0.01 0.01 0.00 12 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 0.01 0.00 13 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 -0.02 -0.01 -0.24 14 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 -0.02 0.01 -0.24 15 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 16 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 -0.01 0.01 0.01 17 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 18 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 -0.01 -0.01 0.01 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.6659 2666.5654 2688.6136 Red. masses -- 1.0897 1.0812 1.0921 Frc consts -- 4.5451 4.5297 4.6512 IR Inten -- 22.6463 0.1308 66.7535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 8 1 0.00 0.00 0.00 0.08 0.19 0.46 0.08 0.19 0.46 9 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 10 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 11 1 0.00 0.00 0.00 -0.08 0.19 -0.46 0.07 -0.19 0.46 12 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 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 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 2695.6495 2702.3439 2705.3141 Red. masses -- 1.0673 1.0621 1.0487 Frc consts -- 4.5696 4.5698 4.5223 IR Inten -- 17.4409 70.8777 40.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.01 0.01 0.03 0.00 0.00 -0.01 9 1 0.02 0.01 -0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 12 1 -0.02 0.01 0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 13 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 14 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 15 6 0.00 0.03 -0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 16 1 0.03 -0.28 0.64 0.02 -0.26 0.58 -0.01 0.12 -0.26 17 6 0.00 0.03 0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 18 1 -0.03 -0.28 -0.64 0.02 0.26 0.58 -0.01 -0.12 -0.26 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 -0.02 0.00 -0.01 -0.05 0.00 -0.02 22 1 0.00 0.00 0.00 0.35 0.00 -0.08 0.77 0.00 -0.18 23 1 0.00 0.00 0.00 -0.05 0.00 0.22 -0.10 0.00 0.44 58 59 60 A A A Frequencies -- 2717.4859 2718.9404 2748.0322 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6446 4.6529 4.6804 IR Inten -- 97.7908 1.2406 27.2891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 8 1 0.00 -0.01 -0.03 0.00 0.02 0.05 -0.05 -0.17 -0.46 9 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.39 -0.17 0.26 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 11 1 0.00 -0.01 0.03 0.00 -0.02 0.05 0.05 -0.17 0.47 12 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.39 -0.17 -0.27 13 1 0.01 0.70 0.03 0.01 0.69 0.03 0.00 -0.04 0.00 14 1 -0.01 0.70 -0.03 0.01 -0.69 0.03 0.00 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 -0.01 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 0.04 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6780 2765.9290 2778.5437 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6522 4.8298 4.9336 IR Inten -- 55.9952 93.7914 73.7251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 5 1 0.00 -0.02 0.03 0.05 -0.42 0.56 0.05 -0.42 0.56 6 1 0.00 0.02 0.03 -0.05 -0.42 -0.56 0.05 0.42 0.56 7 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 9 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 10 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 12 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 13 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 14 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 -- 890.365211543.763991700.03011 X 0.99970 -0.00001 0.02440 Y 0.00001 1.00000 0.00000 Z -0.02440 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05611 0.05095 Rotational constants (GHZ): 2.02697 1.16905 1.06159 Zero-point vibrational energy 485018.0 (Joules/Mol) 115.92208 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.94 266.34 322.42 343.69 456.93 (Kelvin) 507.13 541.02 657.95 759.28 847.74 894.40 992.60 1084.58 1132.42 1201.23 1285.68 1312.68 1330.41 1373.57 1389.47 1390.13 1422.15 1439.00 1488.78 1510.31 1527.98 1536.39 1556.21 1563.26 1595.40 1604.63 1605.09 1646.58 1647.80 1663.35 1703.59 1719.33 1746.82 1750.14 1772.88 1775.80 1821.49 1827.05 1848.08 1856.98 1860.80 1861.56 1865.11 1887.75 1917.19 2511.86 3828.10 3836.59 3868.31 3878.43 3888.07 3892.34 3909.85 3911.94 3953.80 3954.73 3979.55 3997.70 Zero-point correction= 0.184734 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070677 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.988 88.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.026 18.368 Vibration 1 0.604 1.948 3.427 Vibration 2 0.631 1.860 2.276 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140500D-69 -69.852325 -160.840923 Total V=0 0.131538D+16 15.119051 34.812901 Vib (Bot) 0.348294D-83 -83.458054 -192.169271 Vib (Bot) 1 0.202275D+01 0.305942 0.704458 Vib (Bot) 2 0.108305D+01 0.034650 0.079784 Vib (Bot) 3 0.881152D+00 -0.054949 -0.126525 Vib (Bot) 4 0.821277D+00 -0.085511 -0.196895 Vib (Bot) 5 0.592770D+00 -0.227114 -0.522949 Vib (Bot) 6 0.522603D+00 -0.281828 -0.648934 Vib (Bot) 7 0.482162D+00 -0.316807 -0.729475 Vib (Bot) 8 0.372773D+00 -0.428555 -0.986785 Vib (Bot) 9 0.303695D+00 -0.517562 -1.191731 Vib (Bot) 10 0.256234D+00 -0.591362 -1.361662 Vib (V=0) 0.326079D+02 1.513322 3.484553 Vib (V=0) 1 0.258363D+01 0.412230 0.949196 Vib (V=0) 2 0.169290D+01 0.228631 0.526441 Vib (V=0) 3 0.151313D+01 0.179876 0.414179 Vib (V=0) 4 0.146151D+01 0.164801 0.379468 Vib (V=0) 5 0.127548D+01 0.105675 0.243326 Vib (V=0) 6 0.122327D+01 0.087521 0.201524 Vib (V=0) 7 0.119461D+01 0.077225 0.177818 Vib (V=0) 8 0.112367D+01 0.050637 0.116597 Vib (V=0) 9 0.108500D+01 0.035432 0.081584 Vib (V=0) 10 0.106183D+01 0.026056 0.059996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547204D+06 5.738149 13.212577 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042281 0.000030520 0.000220337 2 6 -0.000023991 -0.000011743 -0.000025216 3 6 -0.000026662 -0.000004380 0.000004597 4 6 0.000039595 -0.000034920 -0.000224703 5 1 0.000009730 0.000012874 -0.000071456 6 1 0.000001640 -0.000010248 0.000052976 7 6 0.000015515 0.000006908 -0.000017674 8 1 -0.000008678 0.000007934 -0.000002119 9 1 0.000005882 0.000005288 -0.000006227 10 6 0.000007025 0.000022509 0.000001186 11 1 -0.000004856 -0.000006280 -0.000002115 12 1 -0.000001267 -0.000005144 0.000002827 13 1 0.000004320 -0.000004524 0.000015436 14 1 -0.000002632 0.000005120 0.000021244 15 6 0.000042250 0.000003811 -0.000016956 16 1 -0.000015809 -0.000007323 -0.000000187 17 6 0.000012980 0.000013725 -0.000003473 18 1 -0.000013698 -0.000004362 -0.000004989 19 8 0.000042231 0.000038105 0.000015877 20 8 -0.000061602 0.000044361 0.000048407 21 6 0.000026660 -0.000064174 0.000018086 22 1 0.000013099 -0.000007668 -0.000025506 23 1 -0.000019451 -0.000030387 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224703 RMS 0.000044902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081699 RMS 0.000015504 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00588 0.01010 0.01394 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04772 0.04967 0.05628 Eigenvalues --- 0.05808 0.06163 0.06204 0.06534 0.07040 Eigenvalues --- 0.07176 0.07191 0.07643 0.07919 0.08492 Eigenvalues --- 0.09000 0.09541 0.09740 0.09753 0.10039 Eigenvalues --- 0.14219 0.16118 0.18076 0.22179 0.23158 Eigenvalues --- 0.23589 0.24648 0.25108 0.25215 0.25388 Eigenvalues --- 0.25392 0.25538 0.25608 0.25891 0.26696 Eigenvalues --- 0.27421 0.28019 0.29400 0.30038 0.30076 Eigenvalues --- 0.30582 0.31561 0.33295 0.33946 0.34236 Eigenvalues --- 0.42125 0.46279 0.64194 Angle between quadratic step and forces= 52.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027070 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86180 0.00000 0.00000 -0.00005 -0.00005 2.86175 R2 2.53490 -0.00005 0.00000 -0.00008 -0.00008 2.53482 R3 2.03749 -0.00001 0.00000 -0.00002 -0.00002 2.03747 R4 2.93738 0.00003 0.00000 0.00014 0.00014 2.93752 R5 2.09221 -0.00001 0.00000 -0.00002 -0.00002 2.09219 R6 2.93532 0.00000 0.00000 -0.00002 -0.00002 2.93529 R7 2.86179 0.00000 0.00000 -0.00003 -0.00003 2.86175 R8 2.93751 -0.00001 0.00000 0.00001 0.00001 2.93752 R9 2.09221 -0.00001 0.00000 -0.00003 -0.00003 2.09219 R10 2.93519 0.00003 0.00000 0.00011 0.00011 2.93529 R11 2.03749 -0.00001 0.00000 -0.00002 -0.00002 2.03747 R12 2.08391 -0.00001 0.00000 -0.00003 -0.00003 2.08388 R13 2.08713 0.00000 0.00000 -0.00002 -0.00002 2.08711 R14 2.92249 -0.00001 0.00000 0.00006 0.00006 2.92255 R15 2.08393 -0.00001 0.00000 -0.00005 -0.00005 2.08388 R16 2.08712 0.00000 0.00000 -0.00001 -0.00001 2.08711 R17 2.09020 -0.00002 0.00000 -0.00005 -0.00005 2.09015 R18 2.94564 -0.00001 0.00000 -0.00010 -0.00010 2.94554 R19 2.72888 0.00002 0.00000 0.00005 0.00005 2.72893 R20 2.09020 -0.00001 0.00000 -0.00005 -0.00005 2.09015 R21 2.72885 0.00003 0.00000 0.00008 0.00008 2.72893 R22 2.72093 0.00005 0.00000 0.00019 0.00019 2.72112 R23 2.72137 -0.00008 0.00000 -0.00026 -0.00026 2.72112 R24 2.07534 -0.00002 0.00000 -0.00008 -0.00008 2.07526 R25 2.07677 0.00003 0.00000 0.00008 0.00008 2.07685 A1 2.00107 0.00000 0.00000 0.00001 0.00001 2.00108 A2 2.07703 0.00000 0.00000 0.00002 0.00002 2.07706 A3 2.20508 -0.00001 0.00000 -0.00003 -0.00003 2.20505 A4 1.87221 0.00000 0.00000 0.00009 0.00009 1.87230 A5 1.95858 0.00000 0.00000 0.00002 0.00002 1.95860 A6 1.90135 0.00001 0.00000 0.00002 0.00002 1.90137 A7 1.94954 0.00001 0.00000 0.00015 0.00015 1.94969 A8 1.85052 0.00000 0.00000 -0.00011 -0.00011 1.85041 A9 1.92741 -0.00001 0.00000 -0.00017 -0.00017 1.92724 A10 1.87257 -0.00001 0.00000 -0.00027 -0.00027 1.87230 A11 1.95855 0.00000 0.00000 0.00005 0.00005 1.95860 A12 1.90099 0.00001 0.00000 0.00038 0.00038 1.90137 A13 1.94952 0.00000 0.00000 0.00017 0.00017 1.94969 A14 1.85053 0.00000 0.00000 -0.00012 -0.00012 1.85041 A15 1.92745 0.00000 0.00000 -0.00021 -0.00021 1.92724 A16 2.00106 0.00001 0.00000 0.00002 0.00002 2.00108 A17 2.20509 -0.00001 0.00000 -0.00004 -0.00004 2.20505 A18 2.07703 0.00000 0.00000 0.00003 0.00003 2.07706 A19 1.92605 0.00000 0.00000 -0.00002 -0.00002 1.92603 A20 1.90646 0.00001 0.00000 0.00009 0.00009 1.90655 A21 1.91807 0.00000 0.00000 0.00004 0.00004 1.91811 A22 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A23 1.93443 0.00000 0.00000 -0.00010 -0.00010 1.93433 A24 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A25 1.91821 0.00000 0.00000 -0.00010 -0.00010 1.91811 A26 1.92594 0.00000 0.00000 0.00010 0.00010 1.92603 A27 1.90656 0.00000 0.00000 -0.00001 -0.00001 1.90655 A28 1.93432 0.00000 0.00000 0.00001 0.00001 1.93433 A29 1.92459 0.00000 0.00000 -0.00004 -0.00004 1.92455 A30 1.85318 0.00000 0.00000 0.00004 0.00004 1.85323 A31 1.95570 -0.00001 0.00000 -0.00015 -0.00015 1.95555 A32 1.91415 0.00000 0.00000 0.00008 0.00008 1.91422 A33 1.94896 0.00003 0.00000 0.00020 0.00020 1.94916 A34 1.99406 0.00001 0.00000 0.00007 0.00007 1.99413 A35 1.81349 -0.00001 0.00000 -0.00012 -0.00012 1.81336 A36 1.83190 -0.00002 0.00000 -0.00007 -0.00007 1.83183 A37 1.91429 0.00000 0.00000 -0.00006 -0.00006 1.91422 A38 1.95558 0.00000 0.00000 -0.00003 -0.00003 1.95555 A39 1.94911 0.00001 0.00000 0.00005 0.00005 1.94916 A40 1.99403 0.00001 0.00000 0.00010 0.00010 1.99413 A41 1.83181 0.00000 0.00000 0.00002 0.00002 1.83183 A42 1.81343 -0.00001 0.00000 -0.00007 -0.00007 1.81336 A43 1.90015 0.00001 0.00000 0.00000 0.00000 1.90015 A44 1.90010 0.00003 0.00000 0.00005 0.00005 1.90015 A45 1.85488 -0.00002 0.00000 -0.00010 -0.00010 1.85478 A46 1.87272 0.00001 0.00000 -0.00007 -0.00007 1.87265 A47 1.91516 0.00003 0.00000 0.00020 0.00020 1.91536 A48 1.87275 -0.00001 0.00000 -0.00010 -0.00010 1.87265 A49 1.91534 -0.00001 0.00000 0.00003 0.00003 1.91536 A50 2.02503 0.00000 0.00000 0.00001 0.00001 2.02505 D1 -1.00723 0.00002 0.00000 0.00087 0.00087 -1.00636 D2 3.12846 0.00002 0.00000 0.00061 0.00061 3.12907 D3 0.98860 0.00002 0.00000 0.00080 0.00080 0.98939 D4 2.13683 -0.00002 0.00000 -0.00148 -0.00148 2.13535 D5 -0.01066 -0.00003 0.00000 -0.00174 -0.00174 -0.01240 D6 -2.15052 -0.00002 0.00000 -0.00156 -0.00156 -2.15208 D7 0.00128 -0.00004 0.00000 -0.00128 -0.00128 0.00000 D8 3.14108 0.00001 0.00000 0.00064 0.00064 -3.14146 D9 3.14018 0.00001 0.00000 0.00128 0.00128 3.14146 D10 -0.00319 0.00006 0.00000 0.00319 0.00319 0.00000 D11 3.09410 0.00000 0.00000 -0.00012 -0.00012 3.09398 D12 -1.15795 0.00000 0.00000 -0.00008 -0.00008 -1.15803 D13 0.95557 0.00000 0.00000 -0.00001 -0.00001 0.95556 D14 -1.03603 0.00000 0.00000 0.00007 0.00007 -1.03596 D15 0.99511 0.00001 0.00000 0.00011 0.00011 0.99521 D16 3.10863 0.00001 0.00000 0.00017 0.00017 3.10880 D17 1.06443 -0.00001 0.00000 -0.00013 -0.00013 1.06430 D18 3.09557 -0.00001 0.00000 -0.00009 -0.00009 3.09548 D19 -1.07410 -0.00001 0.00000 -0.00002 -0.00002 -1.07412 D20 -0.93848 0.00001 0.00000 0.00007 0.00007 -0.93841 D21 3.11096 0.00000 0.00000 0.00001 0.00001 3.11097 D22 1.08468 0.00001 0.00000 0.00008 0.00008 1.08476 D23 1.07142 0.00000 0.00000 0.00013 0.00013 1.07155 D24 -1.16233 0.00000 0.00000 0.00007 0.00007 -1.16226 D25 3.09457 0.00001 0.00000 0.00014 0.00014 3.09471 D26 -3.09698 0.00000 0.00000 0.00014 0.00014 -3.09684 D27 0.95246 0.00000 0.00000 0.00008 0.00008 0.95253 D28 -1.07383 0.00001 0.00000 0.00015 0.00015 -1.07368 D29 1.00531 0.00004 0.00000 0.00105 0.00105 1.00636 D30 -2.13463 -0.00001 0.00000 -0.00071 -0.00071 -2.13535 D31 -3.13018 0.00003 0.00000 0.00111 0.00111 -3.12907 D32 0.01305 -0.00001 0.00000 -0.00065 -0.00065 0.01240 D33 -0.99054 0.00004 0.00000 0.00114 0.00114 -0.98939 D34 2.15270 0.00000 0.00000 -0.00062 -0.00062 2.15208 D35 -0.95544 0.00000 0.00000 -0.00013 -0.00013 -0.95556 D36 -3.09384 0.00000 0.00000 -0.00014 -0.00014 -3.09398 D37 1.15827 -0.00001 0.00000 -0.00024 -0.00024 1.15802 D38 -3.10869 0.00000 0.00000 -0.00011 -0.00011 -3.10880 D39 1.03609 0.00000 0.00000 -0.00013 -0.00013 1.03596 D40 -0.99498 0.00000 0.00000 -0.00023 -0.00023 -0.99521 D41 1.07400 0.00001 0.00000 0.00012 0.00012 1.07412 D42 -1.06441 0.00001 0.00000 0.00011 0.00011 -1.06430 D43 -3.09548 0.00000 0.00000 0.00000 0.00000 -3.09548 D44 -3.11075 -0.00001 0.00000 -0.00022 -0.00022 -3.11097 D45 0.93866 -0.00002 0.00000 -0.00025 -0.00025 0.93841 D46 -1.08443 -0.00001 0.00000 -0.00033 -0.00033 -1.08476 D47 1.16228 0.00000 0.00000 -0.00002 -0.00002 1.16226 D48 -1.07148 -0.00001 0.00000 -0.00006 -0.00006 -1.07155 D49 -3.09457 0.00000 0.00000 -0.00014 -0.00014 -3.09471 D50 -0.95250 0.00000 0.00000 -0.00004 -0.00004 -0.95253 D51 3.09692 -0.00001 0.00000 -0.00007 -0.00007 3.09684 D52 1.07383 0.00000 0.00000 -0.00015 -0.00015 1.07368 D53 0.00015 -0.00001 0.00000 -0.00015 -0.00015 0.00000 D54 2.13359 0.00000 0.00000 -0.00009 -0.00009 2.13351 D55 -2.10269 0.00000 0.00000 -0.00005 -0.00005 -2.10274 D56 -2.13341 0.00000 0.00000 -0.00009 -0.00009 -2.13351 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 2.04693 0.00000 0.00000 0.00001 0.00001 2.04694 D59 2.10277 0.00000 0.00000 -0.00002 -0.00002 2.10274 D60 -2.04698 0.00000 0.00000 0.00004 0.00004 -2.04694 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D62 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D63 2.21236 -0.00001 0.00000 -0.00015 -0.00015 2.21221 D64 -2.09606 -0.00001 0.00000 -0.00017 -0.00017 -2.09623 D65 -2.21215 0.00000 0.00000 -0.00005 -0.00005 -2.21221 D66 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D67 1.97484 -0.00001 0.00000 -0.00009 -0.00009 1.97474 D68 2.09613 0.00002 0.00000 0.00010 0.00010 2.09623 D69 -1.97483 0.00001 0.00000 0.00009 0.00009 -1.97474 D70 -0.00007 0.00001 0.00000 0.00007 0.00007 0.00000 D71 1.81312 -0.00001 0.00000 -0.00001 -0.00001 1.81312 D72 -2.35877 0.00000 0.00000 -0.00015 -0.00015 -2.35891 D73 -0.25959 0.00000 0.00000 -0.00016 -0.00016 -0.25975 D74 -1.81325 0.00000 0.00000 0.00014 0.00014 -1.81311 D75 0.25965 0.00000 0.00000 0.00010 0.00010 0.25975 D76 2.35873 0.00001 0.00000 0.00019 0.00019 2.35891 D77 0.42620 0.00000 0.00000 0.00022 0.00022 0.42642 D78 2.42540 -0.00002 0.00000 0.00003 0.00003 2.42543 D79 -1.64358 0.00001 0.00000 0.00014 0.00014 -1.64345 D80 -0.42625 0.00000 0.00000 -0.00017 -0.00017 -0.42642 D81 -2.42542 0.00001 0.00000 0.00000 0.00000 -2.42543 D82 1.64342 0.00002 0.00000 0.00003 0.00003 1.64345 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002030 0.001800 NO RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-3.271989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C9H12O2|EM2815|08-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-3.1535404927,0.2979702294,-0.2772967805|C,-1 .6532164068,0.1733533858,-0.1132791283|C,-2.5496205115,2.6188816824,-0 .0873270284|C,-3.6152729226,1.5573279234,-0.2630338021|H,-3.7433669196 ,-0.5975793789,-0.3895092043|H,-4.6446467639,1.861643738,-0.3644106566 |C,-0.9942402927,0.9905269419,-1.2596274443|H,0.1038934936,0.974311541 ,-1.1600331976|H,-1.2226915488,0.5094398256,-2.2272032218|C,-1.5265575 191,2.4424615019,-1.2442977672|H,-0.6983431146,3.1626242813,-1.1369514 647|H,-2.0183458866,2.679871648,-2.2043017335|H,-2.9754975613,3.640696 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1766,0.00000772,-0.00000877,-0.00000809,0.00002256,0.00001149,0.000008 77,-0.00002270,0.00001154,0.00030449,0.00085639,0.00099992,0.00010435, -0.00003002,-0.00030288,0.00083759,-0.00049028,0.00105659,0.00006393,0 .00010344,-0.00031462,0.00635820,0.00507332,0.00504111,0.00877968,0.00 010917,0.00492480,-0.06627272,-0.02383323,-0.06918539,-0.01850301,-0.0 0657814,-0.01271216,0.06842088,0.02480905,0.07203857||0.00004228,-0.00 003052,-0.00022034,0.00002399,0.00001174,0.00002522,0.00002666,0.00000 438,-0.00000460,-0.00003960,0.00003492,0.00022470,-0.00000973,-0.00001 287,0.00007146,-0.00000164,0.00001025,-0.00005298,-0.00001552,-0.00000 691,0.00001767,0.00000868,-0.00000793,0.00000212,-0.00000588,-0.000005 29,0.00000623,-0.00000702,-0.00002251,-0.00000119,0.00000486,0.0000062 8,0.00000212,0.00000127,0.00000514,-0.00000283,-0.00000432,0.00000452, -0.00001544,0.00000263,-0.00000512,-0.00002124,-0.00004225,-0.00000381 ,0.00001696,0.00001581,0.00000732,0.00000019,-0.00001298,-0.00001372,0 .00000347,0.00001370,0.00000436,0.00000499,-0.00004223,-0.00003810,-0. 00001588,0.00006160,-0.00004436,-0.00004841,-0.00002666,0.00006417,-0. 00001809,-0.00001310,0.00000767,0.00002551,0.00001945,0.00003039,0.000 00035|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 14:07:37 2018.