Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9492. 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 12-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\Exo\E2 Exo Product 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 -3.06502 0.88235 0. C -1.53878 0.88235 0. C -2.40929 3.29048 0. C -3.58275 2.31459 0.00078 H -3.92113 0.16063 0.01366 H -4.70247 2.32209 -0.0123 C -1.04029 1.61426 -1.24306 H -1.39078 1.0748 -2.15965 C -1.55865 3.04627 -1.24345 H -2.17395 3.2356 -2.15972 H -2.79038 4.34474 0.00003 H -1.15771 -0.1719 0. C -1.55736 3.04674 1.24265 H -0.70096 3.76815 1.2555 H -2.17132 3.2375 2.15952 C -1.04017 1.6143 1.24298 H 0.07954 1.60635 1.25689 H -1.39149 1.07546 2.15961 O -0.46585 3.96841 -1.26218 O 0.38958 1.60536 -1.26016 C 0.7753 3.01874 -1.40595 H 1.49338 3.26496 -0.65187 H 1.21655 3.16328 -2.36996 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(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 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) 1.5229 estimate D2E/DX2 ! ! R14 R(7,20) 1.43 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,19) 1.43 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.5694 estimate D2E/DX2 ! ! R23 R(20,21) 1.4723 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) 139.8633 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 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) 139.8633 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4757 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,20) 109.4716 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2569 estimate D2E/DX2 ! ! A23 A(8,7,20) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,20) 110.2543 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4711 estimate D2E/DX2 ! ! A27 A(3,9,19) 109.4759 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2551 estimate D2E/DX2 ! ! A29 A(7,9,19) 110.2576 estimate D2E/DX2 ! ! A30 A(10,9,19) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(9,19,21) 102.4362 estimate D2E/DX2 ! ! A44 A(7,20,21) 104.902 estimate D2E/DX2 ! ! A45 A(19,21,20) 111.3854 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.0824 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.0824 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.0824 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.0824 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.0934 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.5736 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 1.0843 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -119.4079 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.2865 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.2859 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -1.48 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -61.7407 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,20) -179.3055 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 58.7478 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -58.817 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 179.2379 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 61.6732 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -119.4059 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) 1.0852 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.5733 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 61.6739 estimate D2E/DX2 ! ! D37 D(4,3,9,19) 179.2366 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -58.8166 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 58.7461 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -179.3067 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -61.744 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -120.692 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.8031 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 120.8021 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0584 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -118.4465 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.6921 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 118.5642 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0593 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -126.415 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 114.7692 estimate D2E/DX2 ! ! D64 D(9,7,20,21) -5.4307 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 125.9452 estimate D2E/DX2 ! ! D66 D(7,9,19,21) 4.9556 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -115.243 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(9,19,21,20) -8.602 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -129.0654 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 111.8613 estimate D2E/DX2 ! ! D80 D(7,20,21,19) 8.7282 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 129.1916 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -111.7351 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 -3.065015 0.882353 0.000000 2 6 0 -1.538782 0.882353 0.000000 3 6 0 -2.409288 3.290484 0.000000 4 6 0 -3.582753 2.314595 0.000781 5 1 0 -3.921126 0.160632 0.013661 6 1 0 -4.702470 2.322092 -0.012296 7 6 0 -1.040285 1.614258 -1.243064 8 1 0 -1.390782 1.074805 -2.159651 9 6 0 -1.558649 3.046271 -1.243446 10 1 0 -2.173953 3.235597 -2.159718 11 1 0 -2.790376 4.344739 0.000032 12 1 0 -1.157706 -0.171898 0.000002 13 6 0 -1.557357 3.046740 1.242648 14 1 0 -0.700964 3.768153 1.255504 15 1 0 -2.171319 3.237500 2.159518 16 6 0 -1.040166 1.614298 1.242975 17 1 0 0.079544 1.606347 1.256890 18 1 0 -1.391489 1.075460 2.159612 19 8 0 -0.465849 3.968407 -1.262177 20 8 0 0.389585 1.605357 -1.260158 21 6 0 0.775302 3.018739 -1.405954 22 1 0 1.493378 3.264957 -0.651869 23 1 0 1.216549 3.163276 -2.369962 --------------------------------------------------------------------- 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 1.119818 2.489302 3.475890 2.180417 0.000000 6 H 2.180425 3.475905 2.489300 1.119818 2.298495 7 C 2.486046 1.526235 2.495819 2.915779 3.462893 8 H 2.739377 2.173254 3.257404 3.318024 3.458560 9 C 2.915105 2.495815 1.526232 2.486051 3.935546 10 H 3.316041 3.256621 2.173195 2.738744 4.151096 11 H 3.473261 3.681658 1.121018 2.179300 4.334227 12 H 2.179283 1.121010 3.681650 3.473255 2.783388 13 C 2.915781 2.495815 1.526228 2.486061 3.927776 14 H 3.936098 3.256696 2.173207 3.462928 4.992576 15 H 3.317970 3.257351 2.173236 2.739351 4.139280 16 C 2.486110 1.526220 2.495813 2.915169 3.453155 17 H 3.462974 2.173228 3.257357 3.935968 4.431824 18 H 2.738960 2.173226 3.256712 3.316270 3.441086 19 O 4.227587 3.502572 2.414462 3.747700 5.297721 20 O 3.747665 2.414401 3.501620 4.227583 4.721448 21 C 4.613989 3.449035 3.491729 4.633290 5.678074 22 H 5.184659 3.910976 3.956815 5.205406 6.276672 23 H 5.399178 4.290825 4.333543 5.419777 6.410400 6 7 8 9 10 6 H 0.000000 7 C 3.927774 0.000000 8 H 4.139339 1.119817 0.000000 9 C 3.453081 1.522945 2.180433 0.000000 10 H 3.440829 2.180412 2.298343 1.119820 0.000000 11 H 2.783407 3.473274 4.161197 2.179314 2.504934 12 H 4.334222 2.179301 2.504535 3.473259 4.160309 13 C 3.462908 2.915156 3.935977 2.486094 3.462940 14 H 4.439646 3.316209 4.403777 2.738884 3.757267 15 H 3.458536 3.935952 4.893027 3.462961 4.319237 16 C 3.935625 2.486039 3.462925 2.915761 3.936039 17 H 4.999077 2.739316 3.757279 3.317942 4.405214 18 H 4.151369 3.462925 4.319263 3.936095 4.892346 19 O 4.713970 2.423296 3.167633 1.430000 2.064028 20 O 5.291492 1.430000 2.064045 2.423247 3.168378 21 C 5.695049 2.301187 3.006470 2.339765 3.051769 22 H 6.299728 3.081196 3.922825 3.116514 3.965323 23 H 6.426582 2.960179 3.347256 2.997408 3.397785 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 2.671746 4.383365 2.883576 2.536553 3.892410 20 O 4.382287 2.672218 3.483131 3.492211 4.573434 21 C 4.055754 3.986653 3.529473 3.134381 4.630662 22 H 4.465585 4.389209 3.597749 2.950664 4.618945 23 H 4.802934 4.730455 4.556214 4.145689 5.656797 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.485320 3.496066 4.575434 0.000000 20 O 2.882697 2.536071 3.892023 2.513121 0.000000 21 C 3.505026 3.093489 4.602671 1.569394 1.472306 22 H 3.568467 2.897115 4.584843 2.169305 2.083902 23 H 4.532705 4.107416 5.628311 2.169305 2.083902 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.743220 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030812 -0.777070 -0.704071 2 6 0 -0.761820 -1.284001 -0.024315 3 6 0 -0.793950 1.276394 -0.009425 4 6 0 -2.050295 0.745723 -0.694529 5 1 0 -2.956415 -1.173569 -1.194010 6 1 0 -2.972914 1.124847 -1.203480 7 6 0 0.454069 -0.745491 -0.773324 8 1 0 0.443633 -1.127708 -1.825840 9 6 0 0.434553 0.777307 -0.765122 10 1 0 0.413109 1.170398 -1.813462 11 1 0 -0.808023 2.397304 -0.002874 12 1 0 -0.747772 -2.404904 -0.030842 13 6 0 -0.746615 0.749765 1.422285 14 1 0 0.166523 1.145586 1.935622 15 1 0 -1.638367 1.123445 1.987202 16 6 0 -0.728172 -0.773047 1.413440 17 1 0 0.193914 -1.152607 1.923049 18 1 0 -1.610993 -1.174729 1.973152 19 8 0 1.616927 1.284271 -0.140719 20 8 0 1.648513 -1.228621 -0.153010 21 6 0 2.444506 -0.022069 0.126833 22 1 0 2.753630 -0.036709 1.151102 23 1 0 3.311374 -0.021621 -0.500415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9780410 1.1640169 1.0388892 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.837677784535 -1.468449868821 -1.330502176515 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 -1.439630957464 -2.426410594793 -0.045949598549 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 -1.500348722888 2.412034365857 -0.017811057687 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 -3.874495451824 1.409212623699 -1.312470519495 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 -5.586814050314 -2.217723961558 -2.256351454295 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 -5.617993058212 2.125652971743 -2.274247106250 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 0.858065977409 -1.408773959533 -1.461370186803 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 0.838344200192 -2.131059707613 -3.450337728069 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 C9 Shell 9 SP 6 bf 24 - 27 0.821185677177 1.468897658150 -1.445870878552 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 H10 Shell 10 S 6 bf 28 - 28 0.780663282132 2.211732410475 -3.426946766038 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 H11 Shell 11 S 6 bf 29 - 29 -1.526942473898 4.530248527500 -0.005430199476 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 -1.413084447435 -4.544610807325 -0.058282778322 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 C13 Shell 13 SP 6 bf 31 - 34 -1.410898718086 1.416851227919 2.687728878071 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 H14 Shell 14 S 6 bf 35 - 35 0.314682646574 2.164844185849 3.657795871721 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 H15 Shell 15 S 6 bf 36 - 36 -3.096064679310 2.123004226882 3.755268473831 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 C16 Shell 16 SP 6 bf 37 - 40 -1.376044871288 -1.460847603811 2.671015361275 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 H17 Shell 17 S 6 bf 41 - 41 0.366443601470 -2.178111363430 3.634035676449 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 H18 Shell 18 S 6 bf 42 - 42 -3.044334836231 -2.219915768419 3.728716161696 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 3.055548956705 2.426921109208 -0.265920731571 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 3.115237664933 -2.321756953808 -0.289146413045 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 4.619446701305 -0.041705005260 0.239679484486 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 5.203606204980 -0.069369722836 2.175268419567 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 6.257589538111 -0.040857294908 -0.945647251262 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 386.5176674628 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) = -0.455012802303E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9988 ********************************************************************** 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 -- -1.15593 -1.08897 -1.04855 -0.96209 -0.95085 Alpha occ. eigenvalues -- -0.91363 -0.86931 -0.79225 -0.77058 -0.73286 Alpha occ. eigenvalues -- -0.66038 -0.63088 -0.61634 -0.61083 -0.57498 Alpha occ. eigenvalues -- -0.56478 -0.54870 -0.51065 -0.50728 -0.49871 Alpha occ. eigenvalues -- -0.49328 -0.48378 -0.47680 -0.45496 -0.43284 Alpha occ. eigenvalues -- -0.41278 -0.39859 -0.37597 -0.36994 -0.33639 Alpha virt. eigenvalues -- 0.01270 0.05264 0.06693 0.09770 0.12475 Alpha virt. eigenvalues -- 0.12978 0.13850 0.14737 0.14980 0.15185 Alpha virt. eigenvalues -- 0.15598 0.15887 0.17240 0.18706 0.18755 Alpha virt. eigenvalues -- 0.18998 0.19410 0.20063 0.20379 0.20879 Alpha virt. eigenvalues -- 0.21222 0.21866 0.22548 0.22723 0.23386 Alpha virt. eigenvalues -- 0.23666 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15593 -1.08897 -1.04855 -0.96209 -0.95085 1 1 C 1S 0.11988 -0.20263 -0.07616 -0.07840 -0.10135 2 1PX 0.06724 -0.07420 -0.03382 -0.05313 -0.06731 3 1PY 0.02467 -0.04223 0.00720 0.02949 0.10432 4 1PZ 0.03061 -0.04587 -0.01911 0.02367 -0.05624 5 2 C 1S 0.24825 -0.25929 -0.17779 -0.16099 -0.38430 6 1PX 0.05572 0.04055 -0.03079 -0.07711 0.00706 7 1PY 0.07717 -0.07533 -0.00410 0.01149 0.03588 8 1PZ -0.00389 -0.01891 -0.00190 0.15814 -0.07869 9 3 C 1S 0.23948 -0.29231 0.07464 0.15595 0.41624 10 1PX 0.05184 0.01921 0.07033 -0.05750 0.01675 11 1PY -0.07621 0.07382 0.02323 0.00869 0.02604 12 1PZ -0.00424 -0.01530 -0.01936 0.15636 -0.06419 13 4 C 1S 0.11903 -0.20732 -0.02382 0.03441 0.20151 14 1PX 0.06678 -0.07991 0.00662 0.00835 0.08981 15 1PY -0.02402 0.03742 0.02748 0.03898 0.08174 16 1PZ 0.02985 -0.04669 -0.00335 0.05482 0.02704 17 5 H 1S 0.02399 -0.05139 -0.02103 -0.02607 -0.02899 18 6 H 1S 0.02389 -0.05243 -0.00747 0.00849 0.06774 19 7 C 1S 0.38683 -0.00725 -0.16088 -0.38973 -0.04343 20 1PX 0.05373 0.22463 -0.04891 0.06124 0.09364 21 1PY 0.05897 -0.03306 0.13057 -0.00511 0.11455 22 1PZ 0.08568 0.02101 -0.06456 0.05734 -0.05557 23 8 H 1S 0.12571 -0.00871 -0.06174 -0.19487 -0.01399 24 9 C 1S 0.36239 -0.08593 0.24673 -0.22690 0.26090 25 1PX 0.03601 0.16638 0.16021 -0.01625 -0.15653 26 1PY -0.07254 -0.01010 0.12225 0.10008 0.06027 27 1PZ 0.07428 -0.01145 0.07842 0.08322 -0.01386 28 10 H 1S 0.11771 -0.03615 0.09129 -0.11867 0.13310 29 11 H 1S 0.07390 -0.09550 0.04498 0.07491 0.19530 30 12 H 1S 0.07814 -0.07911 -0.07784 -0.07642 -0.18730 31 13 C 1S 0.18774 -0.26025 -0.01182 0.41605 0.05185 32 1PX 0.01552 0.01348 0.01672 -0.01505 -0.00335 33 1PY -0.03326 0.03917 0.04182 -0.02767 0.14902 34 1PZ -0.06879 0.07347 -0.01373 0.00592 -0.09847 35 14 H 1S 0.07521 -0.08702 0.00991 0.17752 0.02330 36 15 H 1S 0.05966 -0.09960 -0.00821 0.18971 0.02448 37 16 C 1S 0.19126 -0.24754 -0.11216 0.26795 -0.34399 38 1PX 0.01607 0.01859 -0.00234 -0.01717 0.00326 39 1PY 0.03236 -0.04750 0.01946 0.11551 0.08677 40 1PZ -0.07026 0.06617 0.03680 0.06835 0.05614 41 17 H 1S 0.07793 -0.07806 -0.04865 0.11088 -0.15371 42 18 H 1S 0.06071 -0.09559 -0.04442 0.12359 -0.15694 43 19 O 1S 0.28631 0.19987 0.68368 0.02119 -0.27929 44 1PX -0.08966 0.03789 -0.10422 0.08854 -0.11844 45 1PY -0.13405 -0.09425 -0.12044 -0.02443 0.05476 46 1PZ -0.04158 -0.01111 -0.06703 0.07173 -0.03764 47 20 O 1S 0.39023 0.50275 -0.44973 0.12330 0.15384 48 1PX -0.09015 0.02516 0.06919 0.20199 0.04900 49 1PY 0.16139 0.15807 -0.04408 0.06458 0.02409 50 1PZ -0.04220 -0.02339 0.03211 0.10693 -0.01267 51 21 C 1S 0.21318 0.28206 0.05188 0.29735 -0.08594 52 1PX -0.12223 -0.08548 -0.01681 0.03266 -0.00575 53 1PY -0.02936 -0.07120 0.19257 -0.05289 -0.11848 54 1PZ -0.04507 -0.04359 -0.00855 0.03380 -0.01262 55 22 H 1S 0.06793 0.09843 0.01791 0.15876 -0.04762 56 23 H 1S 0.06949 0.10969 0.02167 0.13855 -0.03913 6 7 8 9 10 O O O O O Eigenvalues -- -0.91363 -0.86931 -0.79225 -0.77058 -0.73286 1 1 C 1S 0.41007 -0.30066 -0.02878 -0.16358 0.35101 2 1PX 0.00365 0.06129 -0.00985 0.17671 0.01914 3 1PY 0.09401 -0.08449 0.04264 -0.14779 -0.19459 4 1PZ -0.01092 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55 22 H 1S 0.00579 -0.00256 -0.00215 0.00038 0.03577 56 23 H 1S 0.00347 -0.00155 -0.00152 0.00120 0.01740 56 V Eigenvalues -- 0.23666 1 1 C 1S 0.00936 2 1PX -0.03853 3 1PY 0.01485 4 1PZ -0.00330 5 2 C 1S 0.02825 6 1PX -0.01436 7 1PY -0.04368 8 1PZ -0.05220 9 3 C 1S -0.00714 10 1PX 0.01889 11 1PY -0.03245 12 1PZ 0.08878 13 4 C 1S -0.00429 14 1PX 0.03761 15 1PY 0.01990 16 1PZ -0.00317 17 5 H 1S -0.02488 18 6 H 1S 0.01750 19 7 C 1S 0.00077 20 1PX 0.01468 21 1PY 0.01264 22 1PZ 0.00744 23 8 H 1S 0.00692 24 9 C 1S 0.00165 25 1PX -0.01989 26 1PY 0.01414 27 1PZ -0.01694 28 10 H 1S -0.01425 29 11 H 1S 0.01786 30 12 H 1S -0.04092 31 13 C 1S -0.46830 32 1PX -0.08312 33 1PY -0.07041 34 1PZ -0.23657 35 14 H 1S 0.47286 36 15 H 1S 0.34743 37 16 C 1S 0.34734 38 1PX 0.06990 39 1PY 0.00084 40 1PZ 0.18893 41 17 H 1S -0.34951 42 18 H 1S -0.24820 43 19 O 1S 0.00169 44 1PX 0.00303 45 1PY -0.00804 46 1PZ -0.01210 47 20 O 1S -0.00101 48 1PX -0.00406 49 1PY -0.00634 50 1PZ 0.00807 51 21 C 1S 0.00248 52 1PX 0.00249 53 1PY -0.00908 54 1PZ 0.00049 55 22 H 1S -0.00346 56 23 H 1S -0.00249 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.17311 2 1PX -0.03468 1.01687 3 1PY -0.05333 0.02751 1.00496 4 1PZ -0.02856 -0.00419 0.01750 1.00996 5 2 C 1S 0.24783 0.33227 -0.16778 0.17926 1.08896 6 1PX -0.42717 -0.40300 0.28089 -0.30593 0.01184 7 1PY 0.17675 0.20306 -0.02073 0.10849 -0.05297 8 1PZ -0.23177 -0.31375 0.15152 0.00791 0.00713 9 3 C 1S -0.00417 -0.00548 -0.01040 -0.00480 -0.03180 10 1PX 0.00096 0.00354 0.03037 0.00792 -0.00531 11 1PY 0.01332 -0.00847 0.02315 -0.00402 0.01462 12 1PZ 0.00288 0.02211 0.01531 -0.02664 -0.00828 13 4 C 1S 0.22179 0.00473 0.45955 0.01558 -0.00402 14 1PX 0.01970 0.27155 0.01608 -0.37509 -0.00583 15 1PY -0.45966 0.01001 -0.71629 -0.01081 0.01032 16 1PZ 0.00389 -0.36671 -0.01058 0.77013 -0.00416 17 5 H 1S 0.60548 -0.60027 -0.36371 -0.31820 -0.03225 18 6 H 1S -0.01566 -0.00582 -0.02524 -0.00636 0.02906 19 7 C 1S -0.01812 -0.02080 0.01032 -0.00472 0.21522 20 1PX -0.00650 -0.02432 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0.84735 19 7 C 1S 1.11240 20 1PX 0.83238 21 1PY 0.95885 22 1PZ 1.01274 23 8 H 1S 0.86937 24 9 C 1S 1.10911 25 1PX 0.84664 26 1PY 0.95366 27 1PZ 1.01476 28 10 H 1S 0.86994 29 11 H 1S 0.86093 30 12 H 1S 0.86139 31 13 C 1S 1.09054 32 1PX 1.14883 33 1PY 1.00481 34 1PZ 1.01692 35 14 H 1S 0.85147 36 15 H 1S 0.86533 37 16 C 1S 1.09059 38 1PX 1.14838 39 1PY 1.00763 40 1PZ 1.01481 41 17 H 1S 0.85297 42 18 H 1S 0.86494 43 19 O 1S 1.89413 44 1PX 1.38788 45 1PY 1.34021 46 1PZ 1.83896 47 20 O 1S 1.87028 48 1PX 1.39026 49 1PY 1.35066 50 1PZ 1.83929 51 21 C 1S 1.12266 52 1PX 0.89018 53 1PY 0.68178 54 1PZ 1.08634 55 22 H 1S 0.87741 56 23 H 1S 0.88332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.094796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094567 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.198989 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846640 0.000000 6 H 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.261100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851470 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.261403 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852971 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864937 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.461183 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.450494 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.780963 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.877408 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.883324 Mulliken charges: 1 1 C -0.204896 2 C -0.094796 3 C -0.094567 4 C -0.198989 5 H 0.153360 6 H 0.152654 7 C 0.083624 8 H 0.130631 9 C 0.075828 10 H 0.130057 11 H 0.139072 12 H 0.138607 13 C -0.261100 14 H 0.148530 15 H 0.134668 16 C -0.261403 17 H 0.147029 18 H 0.135063 19 O -0.461183 20 O -0.450494 21 C 0.219037 22 H 0.122592 23 H 0.116676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051536 2 C 0.043811 3 C 0.044505 4 C -0.046335 7 C 0.214255 9 C 0.205885 13 C 0.022098 16 C 0.020689 19 O -0.461183 20 O -0.450494 21 C 0.458305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9212 Y= -0.2388 Z= -0.2448 Tot= 0.9826 N-N= 3.865176674628D+02 E-N=-6.971921978641D+02 KE=-3.744641208660D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.155932 -1.099152 2 O -1.088973 -1.029326 3 O -1.048547 -0.892006 4 O -0.962094 -0.978835 5 O -0.950851 -0.963924 6 O -0.913627 -0.922729 7 O -0.869308 -0.835322 8 O -0.792247 -0.776890 9 O -0.770581 -0.788203 10 O -0.732859 -0.755944 11 O -0.660376 -0.648844 12 O -0.630878 -0.625660 13 O -0.616339 -0.602911 14 O -0.610830 -0.569813 15 O -0.574979 -0.545098 16 O -0.564780 -0.536906 17 O -0.548697 -0.521079 18 O -0.510647 -0.485883 19 O -0.507277 -0.492310 20 O -0.498710 -0.524401 21 O -0.493284 -0.393915 22 O -0.483785 -0.512449 23 O -0.476796 -0.483260 24 O -0.454960 -0.440250 25 O -0.432835 -0.426226 26 O -0.412782 -0.461853 27 O -0.398595 -0.431552 28 O -0.375970 -0.316252 29 O -0.369937 -0.286841 30 O -0.336386 -0.375372 31 V 0.012696 -0.302405 32 V 0.052638 -0.198552 33 V 0.066933 -0.171096 34 V 0.097704 -0.153929 35 V 0.124750 -0.213622 36 V 0.129781 -0.227060 37 V 0.138503 -0.204364 38 V 0.147367 -0.218199 39 V 0.149800 -0.222609 40 V 0.151845 -0.194687 41 V 0.155979 -0.254932 42 V 0.158869 -0.146915 43 V 0.172401 -0.230652 44 V 0.187059 -0.262044 45 V 0.187554 -0.262129 46 V 0.189982 -0.260757 47 V 0.194100 -0.260396 48 V 0.200633 -0.260666 49 V 0.203794 -0.272250 50 V 0.208790 -0.257695 51 V 0.212216 -0.277844 52 V 0.218660 -0.247883 53 V 0.225475 -0.252886 54 V 0.227232 -0.239557 55 V 0.233861 -0.274513 56 V 0.236662 -0.282450 Total kinetic energy from orbitals=-3.744641208660D+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 -0.052256643 0.134708209 -0.001344927 2 6 -0.027880293 -0.039145727 0.007103964 3 6 -0.046690892 0.011687061 0.007158980 4 6 0.045934918 -0.136991333 -0.003629932 5 1 0.036266766 0.002003911 -0.000112763 6 1 0.029068102 0.021579292 0.001327975 7 6 -0.011555100 -0.022280539 -0.015341014 8 1 0.005638268 -0.000664840 -0.000357274 9 6 -0.016664016 0.014905989 -0.015474213 10 1 0.003739891 0.003665839 -0.000272712 11 1 0.001825578 -0.001635850 -0.000495657 12 1 0.000292743 0.002345428 -0.000430589 13 6 0.001744986 0.009966311 0.017484510 14 1 -0.005476532 -0.002592404 0.000371036 15 1 0.005008703 0.000568614 -0.004912464 16 6 0.007897454 -0.006513033 0.017489016 17 1 -0.005969178 -0.001473811 0.000525586 18 1 0.004200329 0.002751487 -0.004907785 19 8 0.055014616 -0.054624785 -0.007815988 20 8 0.002621566 0.043406989 -0.003766724 21 6 -0.026576581 0.012940101 0.007070168 22 1 -0.000857641 0.003215674 0.015163935 23 1 -0.005327044 0.002177418 -0.014833127 ------------------------------------------------------------------- Cartesian Forces: Max 0.136991333 RMS 0.029779901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100822619 RMS 0.012556462 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 --- 0.00425 0.00433 0.00497 0.00696 0.00780 Eigenvalues --- 0.01332 0.02095 0.02966 0.03290 0.03630 Eigenvalues --- 0.04445 0.04617 0.04675 0.04899 0.04998 Eigenvalues --- 0.05172 0.05220 0.05430 0.06312 0.06549 Eigenvalues --- 0.07215 0.07784 0.07900 0.07901 0.08336 Eigenvalues --- 0.08543 0.09106 0.09442 0.09998 0.10695 Eigenvalues --- 0.12015 0.12326 0.12382 0.15888 0.15997 Eigenvalues --- 0.16049 0.18876 0.21214 0.24372 0.25701 Eigenvalues --- 0.25865 0.26257 0.27240 0.27618 0.29405 Eigenvalues --- 0.29774 0.29836 0.29932 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.34013 0.37230 Eigenvalues --- 0.37230 0.39059 0.40538 RFO step: Lambda=-7.92717138D-02 EMin= 4.25132928D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.02833291 RMS(Int)= 0.00048953 Iteration 2 RMS(Cart)= 0.00066313 RMS(Int)= 0.00017731 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01844 0.00000 -0.03749 -0.03727 2.84690 R2 2.87795 -0.10082 0.00000 -0.18754 -0.18691 2.69105 R3 2.11615 -0.02902 0.00000 -0.04679 -0.04679 2.06936 R4 2.88417 0.01455 0.00000 0.02789 0.02770 2.91187 R5 2.11840 -0.00211 0.00000 -0.00341 -0.00341 2.11500 R6 2.88414 0.01089 0.00000 0.02166 0.02162 2.90575 R7 2.88416 -0.01799 0.00000 -0.03680 -0.03655 2.84761 R8 2.88416 0.01511 0.00000 0.02851 0.02842 2.91258 R9 2.11842 -0.00216 0.00000 -0.00349 -0.00349 2.11493 R10 2.88415 0.01090 0.00000 0.02160 0.02151 2.90567 R11 2.11615 -0.02894 0.00000 -0.04666 -0.04666 2.06949 R12 2.11615 -0.00115 0.00000 -0.00186 -0.00186 2.11429 R13 2.87795 -0.00607 0.00000 0.00794 0.00756 2.88551 R14 2.70231 0.00553 0.00000 0.00972 0.00964 2.71195 R15 2.11615 -0.00121 0.00000 -0.00195 -0.00195 2.11420 R16 2.70231 0.00270 0.00000 0.00581 0.00592 2.70823 R17 2.11617 -0.00585 0.00000 -0.00944 -0.00944 2.10673 R18 2.11615 -0.00667 0.00000 -0.01076 -0.01076 2.10539 R19 2.87796 0.00241 0.00000 0.01345 0.01325 2.89121 R20 2.11616 -0.00595 0.00000 -0.00960 -0.00960 2.10657 R21 2.11615 -0.00666 0.00000 -0.01074 -0.01074 2.10542 R22 2.96572 -0.05059 0.00000 -0.10332 -0.10329 2.86243 R23 2.78225 -0.01638 0.00000 -0.03031 -0.03041 2.75184 R24 2.02201 0.01085 0.00000 0.01531 0.01531 2.03731 R25 2.02201 0.01146 0.00000 0.01617 0.01617 2.03818 A1 1.91767 0.01607 0.00000 0.03592 0.03625 1.95392 A2 2.44107 -0.03114 0.00000 -0.07951 -0.07968 2.36140 A3 1.92432 0.01506 0.00000 0.04355 0.04338 1.96769 A4 1.90352 -0.01384 0.00000 -0.02671 -0.02669 1.87683 A5 1.91765 0.01328 0.00000 0.02666 0.02690 1.94455 A6 1.90361 -0.00684 0.00000 -0.01306 -0.01317 1.89043 A7 1.91767 -0.00250 0.00000 -0.00035 -0.00040 1.91727 A8 1.90352 0.01615 0.00000 0.01915 0.01928 1.92281 A9 1.91767 -0.00631 0.00000 -0.00599 -0.00608 1.91160 A10 1.90353 -0.01340 0.00000 -0.02545 -0.02543 1.87810 A11 1.91767 0.01326 0.00000 0.02647 0.02669 1.94436 A12 1.90355 -0.00721 0.00000 -0.01349 -0.01359 1.88996 A13 1.91768 -0.00278 0.00000 -0.00092 -0.00101 1.91668 A14 1.90358 0.01635 0.00000 0.01925 0.01940 1.92298 A15 1.91763 -0.00628 0.00000 -0.00615 -0.00621 1.91143 A16 1.91766 0.01635 0.00000 0.03642 0.03677 1.95443 A17 1.92433 0.01486 0.00000 0.04314 0.04296 1.96729 A18 2.44107 -0.03119 0.00000 -0.07947 -0.07966 2.36141 A19 1.91071 0.00015 0.00000 0.00810 0.00802 1.91874 A20 1.91766 -0.00459 0.00000 -0.00641 -0.00645 1.91121 A21 1.91064 0.01424 0.00000 0.02230 0.02211 1.93276 A22 1.92435 0.00203 0.00000 0.00707 0.00694 1.93129 A23 1.87568 0.00134 0.00000 0.00293 0.00271 1.87839 A24 1.92430 -0.01284 0.00000 -0.03336 -0.03310 1.89120 A25 1.91767 -0.00621 0.00000 -0.00970 -0.00975 1.90792 A26 1.91063 0.00039 0.00000 0.00775 0.00772 1.91835 A27 1.91071 0.01441 0.00000 0.02233 0.02214 1.93286 A28 1.92431 0.00201 0.00000 0.00577 0.00563 1.92994 A29 1.92436 -0.01083 0.00000 -0.02714 -0.02676 1.89760 A30 1.87566 0.00059 0.00000 0.00165 0.00139 1.87704 A31 1.91065 0.00088 0.00000 0.00042 0.00048 1.91112 A32 1.91069 0.00268 0.00000 0.00311 0.00313 1.91382 A33 1.91766 -0.00635 0.00000 -0.00804 -0.00816 1.90950 A34 1.87565 -0.00196 0.00000 -0.00466 -0.00468 1.87097 A35 1.92434 0.00610 0.00000 0.01177 0.01190 1.93624 A36 1.92436 -0.00120 0.00000 -0.00248 -0.00254 1.92182 A37 1.91767 -0.00659 0.00000 -0.00846 -0.00854 1.90913 A38 1.91068 0.00125 0.00000 0.00115 0.00119 1.91188 A39 1.91069 0.00252 0.00000 0.00291 0.00292 1.91360 A40 1.92436 0.00589 0.00000 0.01141 0.01154 1.93591 A41 1.92433 -0.00089 0.00000 -0.00206 -0.00214 1.92220 A42 1.87561 -0.00203 0.00000 -0.00481 -0.00482 1.87078 A43 1.78785 0.01780 0.00000 0.04585 0.04594 1.83378 A44 1.83089 0.01060 0.00000 0.03277 0.03239 1.86328 A45 1.94404 -0.00463 0.00000 -0.01781 -0.01817 1.92588 A46 1.90385 -0.00400 0.00000 -0.01360 -0.01365 1.89019 A47 1.90385 -0.00463 0.00000 -0.01525 -0.01528 1.88856 A48 1.90385 0.00154 0.00000 0.00403 0.00380 1.90765 A49 1.90385 0.00201 0.00000 0.00559 0.00541 1.90926 A50 1.90404 0.01007 0.00000 0.03838 0.03825 1.94229 D1 -1.03920 -0.00503 0.00000 -0.00331 -0.00375 -1.04295 D2 3.14105 -0.00149 0.00000 -0.00260 -0.00267 3.13837 D3 1.03806 0.00237 0.00000 -0.00348 -0.00333 1.03473 D4 2.12186 -0.00397 0.00000 -0.00070 -0.00104 2.12082 D5 0.01892 -0.00043 0.00000 0.00001 0.00003 0.01896 D6 -2.08406 0.00343 0.00000 -0.00087 -0.00062 -2.08469 D7 0.00091 0.00013 0.00000 -0.00024 -0.00028 0.00063 D8 3.12914 0.00091 0.00000 0.00337 0.00385 3.13299 D9 3.12913 -0.00116 0.00000 -0.00351 -0.00382 3.12531 D10 -0.02583 -0.00039 0.00000 0.00010 0.00032 -0.02551 D11 -1.07758 -0.00746 0.00000 -0.03183 -0.03197 -1.10955 D12 1.03812 -0.00776 0.00000 -0.02199 -0.02236 1.01575 D13 -3.12947 -0.01748 0.00000 -0.05312 -0.05348 3.10023 D14 1.02534 -0.00131 0.00000 -0.01596 -0.01589 1.00946 D15 3.14104 -0.00161 0.00000 -0.00611 -0.00628 3.13476 D16 -1.02655 -0.01133 0.00000 -0.03724 -0.03739 -1.06394 D17 3.12829 -0.00054 0.00000 -0.01160 -0.01148 3.11681 D18 -1.03920 -0.00084 0.00000 -0.00175 -0.00187 -1.04107 D19 1.07640 -0.01056 0.00000 -0.03288 -0.03299 1.04341 D20 -1.03907 0.01152 0.00000 0.03101 0.03125 -1.00782 D21 3.12841 0.00760 0.00000 0.02151 0.02163 -3.13314 D22 1.07660 0.00786 0.00000 0.02496 0.02507 1.10168 D23 1.03819 0.00023 0.00000 0.00227 0.00239 1.04059 D24 -1.07751 -0.00368 0.00000 -0.00723 -0.00722 -1.08473 D25 -3.12932 -0.00343 0.00000 -0.00378 -0.00378 -3.13310 D26 3.14114 0.00335 0.00000 0.01009 0.01020 -3.13184 D27 1.02544 -0.00056 0.00000 0.00059 0.00058 1.02602 D28 -1.02637 -0.00031 0.00000 0.00404 0.00402 -1.02235 D29 1.03811 0.00531 0.00000 0.00456 0.00502 1.04313 D30 -2.08403 0.00335 0.00000 -0.00283 -0.00233 -2.08635 D31 3.14108 0.00169 0.00000 0.00383 0.00389 -3.13822 D32 0.01894 -0.00027 0.00000 -0.00357 -0.00346 0.01548 D33 -1.03919 -0.00238 0.00000 0.00413 0.00398 -1.03521 D34 2.12185 -0.00433 0.00000 -0.00327 -0.00336 2.11849 D35 -1.03920 0.00844 0.00000 0.02444 0.02486 -1.01434 D36 1.07641 0.00724 0.00000 0.03038 0.03052 1.10693 D37 3.12827 0.01658 0.00000 0.04993 0.05022 -3.10470 D38 3.14103 0.00221 0.00000 0.00836 0.00860 -3.13355 D39 -1.02654 0.00102 0.00000 0.01430 0.01426 -1.01228 D40 1.02531 0.01036 0.00000 0.03384 0.03396 1.05927 D41 1.03808 0.00144 0.00000 0.00448 0.00467 1.04275 D42 -3.12949 0.00025 0.00000 0.01042 0.01033 -3.11916 D43 -1.07764 0.00959 0.00000 0.02996 0.03003 -1.04761 D44 -3.12936 -0.00750 0.00000 -0.02138 -0.02150 3.13233 D45 -1.07751 -0.00779 0.00000 -0.02496 -0.02506 -1.10258 D46 1.03819 -0.01158 0.00000 -0.03113 -0.03136 1.00683 D47 1.07656 0.00336 0.00000 0.00603 0.00601 1.08256 D48 3.12840 0.00306 0.00000 0.00245 0.00245 3.13084 D49 -1.03909 -0.00073 0.00000 -0.00372 -0.00385 -1.04293 D50 -1.02642 0.00044 0.00000 -0.00106 -0.00104 -1.02746 D51 1.02542 0.00014 0.00000 -0.00464 -0.00460 1.02082 D52 3.14112 -0.00365 0.00000 -0.01081 -0.01089 3.13023 D53 0.00090 -0.00039 0.00000 -0.00171 -0.00170 -0.00079 D54 -2.10647 0.00185 0.00000 -0.00879 -0.00857 -2.11504 D55 2.10841 0.00659 0.00000 0.00243 0.00273 2.11114 D56 2.10839 -0.00186 0.00000 0.00875 0.00856 2.11695 D57 0.00102 0.00037 0.00000 0.00167 0.00168 0.00270 D58 -2.06728 0.00512 0.00000 0.01289 0.01298 -2.05430 D59 -2.10647 -0.00691 0.00000 -0.00395 -0.00420 -2.11067 D60 2.06934 -0.00468 0.00000 -0.01103 -0.01107 2.05827 D61 0.00104 0.00007 0.00000 0.00020 0.00023 0.00126 D62 -2.20636 0.00542 0.00000 0.01631 0.01656 -2.18980 D63 2.00310 -0.00342 0.00000 -0.00741 -0.00737 1.99573 D64 -0.09478 0.00074 0.00000 0.00154 0.00146 -0.09332 D65 2.19816 -0.00503 0.00000 -0.01443 -0.01457 2.18358 D66 0.08649 0.00027 0.00000 0.00045 0.00056 0.08705 D67 -2.01137 0.00375 0.00000 0.00816 0.00818 -2.00320 D68 0.00078 -0.00018 0.00000 -0.00038 -0.00038 0.00040 D69 2.10825 0.00090 0.00000 0.00291 0.00294 2.11119 D70 -2.10668 0.00151 0.00000 0.00278 0.00282 -2.10386 D71 -2.10662 -0.00108 0.00000 -0.00326 -0.00328 -2.10991 D72 0.00085 0.00000 0.00000 0.00003 0.00003 0.00088 D73 2.06910 0.00060 0.00000 -0.00010 -0.00008 2.06902 D74 2.10826 -0.00170 0.00000 -0.00327 -0.00332 2.10494 D75 -2.06745 -0.00063 0.00000 0.00001 0.00000 -2.06745 D76 0.00080 -0.00002 0.00000 -0.00012 -0.00012 0.00068 D77 -0.15013 0.00018 0.00000 0.00123 0.00115 -0.14899 D78 -2.25262 0.00383 0.00000 0.01640 0.01625 -2.23637 D79 1.95235 -0.00328 0.00000 -0.01309 -0.01299 1.93936 D80 0.15234 -0.00030 0.00000 -0.00118 -0.00117 0.15116 D81 2.25482 -0.00720 0.00000 -0.02672 -0.02686 2.22795 D82 -1.95015 0.00708 0.00000 0.02540 0.02552 -1.92462 Item Value Threshold Converged? Maximum Force 0.100823 0.000450 NO RMS Force 0.012556 0.000300 NO Maximum Displacement 0.134983 0.001800 NO RMS Displacement 0.028715 0.001200 NO Predicted change in Energy=-3.884862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058239 0.939035 -0.003653 2 6 0 -1.552983 0.879114 0.010223 3 6 0 -2.411747 3.281456 0.005577 4 6 0 -3.537620 2.279960 -0.005754 5 1 0 -3.866705 0.200478 0.004623 6 1 0 -4.631040 2.338170 -0.024498 7 6 0 -1.047923 1.602333 -1.253194 8 1 0 -1.392865 1.058120 -2.167872 9 6 0 -1.560771 3.040574 -1.256693 10 1 0 -2.172884 3.237555 -2.172225 11 1 0 -2.799118 4.331448 0.007343 12 1 0 -1.186148 -0.178257 0.015129 13 6 0 -1.567009 3.043450 1.268123 14 1 0 -0.720841 3.768903 1.291929 15 1 0 -2.187051 3.230675 2.174637 16 6 0 -1.052233 1.602695 1.271205 17 1 0 0.061933 1.578173 1.297534 18 1 0 -1.414862 1.067826 2.178795 19 8 0 -0.437159 3.929588 -1.288668 20 8 0 0.386553 1.633906 -1.281467 21 6 0 0.772915 3.029827 -1.432075 22 1 0 1.480624 3.288847 -0.661129 23 1 0 1.191194 3.181639 -2.414561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506512 0.000000 3 C 2.430016 2.551224 0.000000 4 C 1.424040 2.429281 1.506889 0.000000 5 H 1.095058 2.411200 3.407247 2.105386 0.000000 6 H 2.105164 3.406535 2.411629 1.095128 2.270415 7 C 2.458188 1.540894 2.502794 2.865986 3.390108 8 H 2.733404 2.191296 3.271885 3.281406 3.402230 9 C 2.868621 2.505404 1.541270 2.459943 3.869677 10 H 3.281730 3.272553 2.191302 2.733695 4.102625 11 H 3.402313 3.670350 1.119170 2.180404 4.266693 12 H 2.180234 1.119208 3.670395 3.401866 2.707202 13 C 2.875717 2.503370 1.537612 2.467588 3.868789 14 H 3.892315 3.268962 2.179786 3.440230 4.928212 15 H 3.279563 3.258308 2.181258 2.735325 4.088067 16 C 2.467746 1.537659 2.503664 2.875146 3.389941 17 H 3.440503 2.180323 3.269468 3.892024 4.359342 18 H 2.735024 2.181145 3.258345 3.278357 3.389816 19 O 4.179082 3.498224 2.448293 3.738984 5.228828 20 O 3.739284 2.449485 3.493048 4.176597 4.668934 21 C 4.592336 3.480746 3.503175 4.601892 5.620978 22 H 5.153171 3.931959 3.949064 5.160441 6.210892 23 H 5.375820 4.325704 4.341454 5.383035 6.349970 6 7 8 9 10 6 H 0.000000 7 C 3.858740 0.000000 8 H 4.088809 1.118834 0.000000 9 C 3.382045 1.526946 2.188279 0.000000 10 H 3.385876 2.187260 2.314819 1.118786 0.000000 11 H 2.707418 3.479038 4.174181 2.190353 2.517794 12 H 4.266293 2.190491 2.517311 3.481199 4.174439 13 C 3.399496 2.950138 3.972144 2.524826 3.498679 14 H 4.366879 3.358372 4.446368 2.780543 3.793563 15 H 3.406734 3.962214 4.920175 3.493193 4.346891 16 C 3.876549 2.524402 3.498549 2.952351 3.973139 17 H 4.934507 2.781830 3.794198 3.360932 4.448279 18 H 4.100253 3.492691 4.346734 3.964291 4.920741 19 O 4.660404 2.406326 3.151460 1.433133 2.066960 20 O 5.220364 1.435103 2.069680 2.402373 3.148946 21 C 5.626935 2.320601 3.019873 2.340291 3.044455 22 H 6.217839 3.096518 3.937431 3.109086 3.954006 23 H 6.349981 2.976009 3.353737 2.988958 3.373259 11 12 13 14 15 11 H 0.000000 12 H 4.789486 0.000000 13 C 2.183254 3.477707 0.000000 14 H 2.507161 4.174542 1.114831 0.000000 15 H 2.506690 4.157656 1.114124 1.794056 0.000000 16 C 3.477794 2.183449 1.529961 2.191508 2.180441 17 H 4.175013 2.507452 2.191200 2.326385 2.925407 18 H 4.157235 2.507286 2.180725 2.926434 2.296565 19 O 2.723965 4.374387 2.932402 2.601110 3.942726 20 O 4.368783 2.727358 3.507653 3.522342 4.595407 21 C 4.065164 4.027919 3.573024 3.193390 4.670130 22 H 4.455341 4.426038 3.615287 2.981834 4.636464 23 H 4.807314 4.779545 4.603145 4.211748 5.698745 16 17 18 19 20 16 C 0.000000 17 H 1.114747 0.000000 18 H 1.114139 1.793878 0.000000 19 O 3.513644 3.530820 4.600965 0.000000 20 O 2.930394 2.599948 3.941948 2.438997 0.000000 21 C 3.560280 3.172312 4.655556 1.514733 1.456212 22 H 3.604495 2.962339 4.624061 2.117132 2.078615 23 H 4.594660 4.198332 5.688467 2.116270 2.080103 21 22 23 21 C 0.000000 22 H 1.078101 0.000000 23 H 1.078556 1.780389 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997872 -0.715146 -0.735742 2 6 0 -0.787108 -1.277030 -0.037231 3 6 0 -0.798865 1.274119 -0.021469 4 6 0 -2.004711 0.708848 -0.726535 5 1 0 -2.877455 -1.139487 -1.231140 6 1 0 -2.875708 1.130914 -1.238914 7 6 0 0.459690 -0.753398 -0.775917 8 1 0 0.472511 -1.141546 -1.825186 9 6 0 0.454056 0.773509 -0.766512 10 1 0 0.461144 1.173204 -1.811441 11 1 0 -0.815750 2.393152 -0.016851 12 1 0 -0.792488 -2.396183 -0.046840 13 6 0 -0.798468 0.754403 1.425648 14 1 0 0.092418 1.153441 1.964109 15 1 0 -1.701482 1.130317 1.959059 16 6 0 -0.791768 -0.775515 1.416336 17 1 0 0.102180 -1.172885 1.950766 18 1 0 -1.691674 -1.166180 1.944401 19 8 0 1.647129 1.233999 -0.119676 20 8 0 1.659522 -1.204941 -0.130913 21 6 0 2.452126 -0.018367 0.159563 22 1 0 2.725997 -0.019267 1.202297 23 1 0 3.324621 -0.006484 -0.474387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0033674 1.1565335 1.0466077 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 387.2326711683 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.000127 0.009769 0.002576 Ang= -1.16 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) = -0.855334538522E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9977 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 -0.036915996 0.080470421 -0.000942902 2 6 -0.005851258 -0.030809450 0.004038426 3 6 -0.024549511 0.019674941 0.004015040 4 6 0.022531961 -0.085472381 -0.002911544 5 1 0.023119600 -0.008085287 0.000081148 6 1 0.012706726 0.020909468 0.001230479 7 6 -0.006911869 -0.017654583 -0.008129230 8 1 0.006083892 -0.000986218 0.001199810 9 6 -0.014747930 0.011868292 -0.007922200 10 1 0.003743089 0.004324386 0.001151129 11 1 0.001571752 -0.001775637 -0.000759158 12 1 0.000070480 0.002351210 -0.000742860 13 6 0.002347884 0.006466913 0.008965961 14 1 -0.003574436 -0.002520763 -0.000255969 15 1 0.003157714 0.000912731 -0.003542325 16 6 0.005962947 -0.003439394 0.008984979 17 1 -0.004382463 -0.000341114 -0.000231306 18 1 0.003005835 0.001309379 -0.003533574 19 8 0.033772030 -0.035114632 -0.004218712 20 8 0.000188816 0.025155358 -0.001805804 21 6 -0.019176588 0.011171405 0.005235986 22 1 0.000373821 0.001226662 0.010586238 23 1 -0.002526495 0.000358293 -0.010493611 ------------------------------------------------------------------- Cartesian Forces: Max 0.085472381 RMS 0.018618125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046475459 RMS 0.007027092 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= -4.00D-02 DEPred=-3.88D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 5.0454D-01 9.9940D-01 Trust test= 1.03D+00 RLast= 3.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00435 0.00499 0.00698 0.00785 Eigenvalues --- 0.01241 0.02107 0.02975 0.03275 0.03637 Eigenvalues --- 0.04426 0.04582 0.04590 0.04974 0.05039 Eigenvalues --- 0.05207 0.05255 0.05502 0.06474 0.06538 Eigenvalues --- 0.07263 0.07729 0.07833 0.07843 0.08248 Eigenvalues --- 0.08548 0.09000 0.09545 0.09913 0.10567 Eigenvalues --- 0.11847 0.12060 0.12163 0.12701 0.15992 Eigenvalues --- 0.16070 0.18952 0.21166 0.24118 0.25553 Eigenvalues --- 0.25751 0.27185 0.27338 0.27560 0.29190 Eigenvalues --- 0.29788 0.29813 0.31124 0.31425 0.31461 Eigenvalues --- 0.31510 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.33892 0.36804 0.37230 Eigenvalues --- 0.38315 0.39062 0.40750 RFO step: Lambda=-1.30590349D-02 EMin= 4.26299455D-03 Quartic linear search produced a step of 0.90648. Iteration 1 RMS(Cart)= 0.03717809 RMS(Int)= 0.00273518 Iteration 2 RMS(Cart)= 0.00294472 RMS(Int)= 0.00049324 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00049323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84690 -0.00073 -0.03378 0.04738 0.01386 2.86075 R2 2.69105 -0.04648 -0.16943 0.00142 -0.16731 2.52374 R3 2.06936 -0.01162 -0.04241 0.00987 -0.03254 2.03682 R4 2.91187 0.00562 0.02511 -0.00678 0.01777 2.92964 R5 2.11500 -0.00220 -0.00309 -0.00706 -0.01015 2.10485 R6 2.90575 0.00565 0.01959 0.00334 0.02319 2.92895 R7 2.84761 -0.00078 -0.03313 0.04579 0.01297 2.86058 R8 2.91258 0.00588 0.02576 -0.00635 0.01954 2.93212 R9 2.11493 -0.00221 -0.00317 -0.00698 -0.01014 2.10478 R10 2.90567 0.00579 0.01950 0.00408 0.02328 2.92895 R11 2.06949 -0.01160 -0.04229 0.00976 -0.03253 2.03696 R12 2.11429 -0.00238 -0.00168 -0.01054 -0.01223 2.10206 R13 2.88551 0.00216 0.00685 0.03423 0.04081 2.92632 R14 2.71195 0.00174 0.00874 -0.00230 0.00622 2.71817 R15 2.11420 -0.00223 -0.00177 -0.00954 -0.01131 2.10289 R16 2.70823 0.00097 0.00537 0.00015 0.00594 2.71417 R17 2.10673 -0.00436 -0.00856 -0.00952 -0.01807 2.08865 R18 2.10539 -0.00449 -0.00975 -0.00810 -0.01785 2.08754 R19 2.89121 0.00343 0.01201 0.01284 0.02479 2.91600 R20 2.10657 -0.00438 -0.00870 -0.00937 -0.01807 2.08850 R21 2.10542 -0.00449 -0.00973 -0.00812 -0.01786 2.08756 R22 2.86243 -0.03168 -0.09363 -0.05649 -0.15023 2.71220 R23 2.75184 -0.00916 -0.02757 -0.01181 -0.03987 2.71197 R24 2.03731 0.00811 0.01388 0.01572 0.02960 2.06691 R25 2.03818 0.00863 0.01466 0.01691 0.03157 2.06975 A1 1.95392 0.00813 0.03286 0.00980 0.04319 1.99711 A2 2.36140 -0.02637 -0.07223 -0.11874 -0.19126 2.17014 A3 1.96769 0.01823 0.03932 0.10901 0.14808 2.11577 A4 1.87683 -0.00707 -0.02420 -0.00608 -0.03008 1.84675 A5 1.94455 0.00757 0.02438 0.02967 0.05444 1.99898 A6 1.89043 -0.00298 -0.01194 0.00154 -0.01156 1.87887 A7 1.91727 -0.00070 -0.00037 -0.00058 -0.00095 1.91632 A8 1.92281 0.00578 0.01748 -0.02914 -0.01188 1.91093 A9 1.91160 -0.00256 -0.00551 0.00382 -0.00184 1.90975 A10 1.87810 -0.00682 -0.02305 -0.00754 -0.03065 1.84746 A11 1.94436 0.00752 0.02420 0.02927 0.05384 1.99820 A12 1.88996 -0.00311 -0.01232 0.00244 -0.01074 1.87922 A13 1.91668 -0.00073 -0.00091 0.00091 -0.00025 1.91642 A14 1.92298 0.00577 0.01759 -0.02914 -0.01173 1.91125 A15 1.91143 -0.00258 -0.00563 0.00329 -0.00229 1.90914 A16 1.95443 0.00818 0.03334 0.00911 0.04298 1.99741 A17 1.96729 0.01822 0.03894 0.10976 0.14835 2.11564 A18 2.36141 -0.02639 -0.07221 -0.11877 -0.19129 2.17012 A19 1.91874 0.00005 0.00727 0.00361 0.01036 1.92910 A20 1.91121 -0.00149 -0.00585 0.00976 0.00371 1.91492 A21 1.93276 0.00689 0.02005 -0.01346 0.00606 1.93882 A22 1.93129 0.00195 0.00629 0.02404 0.02989 1.96118 A23 1.87839 0.00065 0.00245 -0.01044 -0.00786 1.87053 A24 1.89120 -0.00805 -0.03000 -0.01401 -0.04358 1.84762 A25 1.90792 -0.00214 -0.00884 0.01075 0.00210 1.91002 A26 1.91835 0.00006 0.00699 0.00372 0.01023 1.92858 A27 1.93286 0.00723 0.02007 -0.01127 0.00791 1.94077 A28 1.92994 0.00202 0.00510 0.02584 0.03021 1.96015 A29 1.89760 -0.00751 -0.02426 -0.02104 -0.04449 1.85311 A30 1.87704 0.00038 0.00126 -0.00843 -0.00708 1.86996 A31 1.91112 0.00003 0.00043 -0.00744 -0.00685 1.90427 A32 1.91382 0.00072 0.00284 -0.00415 -0.00127 1.91255 A33 1.90950 -0.00194 -0.00740 0.01334 0.00554 1.91504 A34 1.87097 -0.00079 -0.00424 -0.00020 -0.00452 1.86645 A35 1.93624 0.00253 0.01079 -0.00639 0.00458 1.94082 A36 1.92182 -0.00051 -0.00230 0.00439 0.00216 1.92398 A37 1.90913 -0.00215 -0.00774 0.01254 0.00498 1.91411 A38 1.91188 0.00016 0.00108 -0.00792 -0.00693 1.90495 A39 1.91360 0.00073 0.00264 -0.00388 -0.00129 1.91231 A40 1.93591 0.00252 0.01046 -0.00582 0.00482 1.94073 A41 1.92220 -0.00038 -0.00194 0.00446 0.00226 1.92446 A42 1.87078 -0.00083 -0.00437 0.00017 -0.00419 1.86660 A43 1.83378 0.01145 0.04164 0.02548 0.06766 1.90144 A44 1.86328 0.00622 0.02937 0.01157 0.04001 1.90329 A45 1.92588 -0.00204 -0.01647 -0.00004 -0.01747 1.90840 A46 1.89019 -0.00192 -0.01238 0.00608 -0.00640 1.88380 A47 1.88856 -0.00208 -0.01386 0.00852 -0.00551 1.88305 A48 1.90765 -0.00035 0.00344 -0.01359 -0.01043 1.89722 A49 1.90926 -0.00010 0.00490 -0.01320 -0.00854 1.90071 A50 1.94229 0.00643 0.03467 0.01270 0.04724 1.98953 D1 -1.04295 -0.00178 -0.00340 0.01538 0.01101 -1.03195 D2 3.13837 -0.00091 -0.00242 0.00228 -0.00033 3.13804 D3 1.03473 -0.00047 -0.00302 -0.02171 -0.02466 1.01007 D4 2.12082 -0.00109 -0.00095 0.00936 0.00827 2.12909 D5 0.01896 -0.00022 0.00003 -0.00374 -0.00306 0.01589 D6 -2.08469 0.00022 -0.00057 -0.02773 -0.02740 -2.11208 D7 0.00063 0.00003 -0.00026 -0.00197 -0.00253 -0.00189 D8 3.13299 0.00090 0.00349 0.00630 0.01244 -3.13775 D9 3.12531 -0.00107 -0.00346 -0.00019 -0.00439 3.12092 D10 -0.02551 -0.00020 0.00029 0.00809 0.01058 -0.01493 D11 -1.10955 -0.00597 -0.02898 -0.05355 -0.08267 -1.19222 D12 1.01575 -0.00447 -0.02027 -0.01507 -0.03571 0.98005 D13 3.10023 -0.01109 -0.04848 -0.03454 -0.08336 3.01688 D14 1.00946 -0.00154 -0.01440 -0.02155 -0.03578 0.97367 D15 3.13476 -0.00004 -0.00569 0.01692 0.01118 -3.13724 D16 -1.06394 -0.00666 -0.03390 -0.00255 -0.03647 -1.10041 D17 3.11681 -0.00147 -0.01041 -0.03579 -0.04614 3.07067 D18 -1.04107 0.00003 -0.00170 0.00269 0.00082 -1.04025 D19 1.04341 -0.00659 -0.02990 -0.01678 -0.04683 0.99659 D20 -1.00782 0.00684 0.02833 0.02096 0.04941 -0.95840 D21 -3.13314 0.00499 0.01961 0.02520 0.04471 -3.08843 D22 1.10168 0.00548 0.02273 0.03189 0.05452 1.15620 D23 1.04059 -0.00017 0.00217 -0.00186 0.00075 1.04133 D24 -1.08473 -0.00202 -0.00655 0.00238 -0.00396 -1.08869 D25 -3.13310 -0.00153 -0.00343 0.00907 0.00586 -3.12725 D26 -3.13184 0.00099 0.00925 -0.01860 -0.00900 -3.14084 D27 1.02602 -0.00086 0.00053 -0.01436 -0.01371 1.01231 D28 -1.02235 -0.00037 0.00365 -0.00767 -0.00389 -1.02624 D29 1.04313 0.00194 0.00455 -0.01245 -0.00704 1.03609 D30 -2.08635 0.00038 -0.00211 -0.02531 -0.02509 -2.11144 D31 -3.13822 0.00116 0.00352 0.00134 0.00447 -3.13375 D32 0.01548 -0.00040 -0.00313 -0.01152 -0.01358 0.00190 D33 -1.03521 0.00057 0.00361 0.02498 0.02839 -1.00682 D34 2.11849 -0.00099 -0.00305 0.01211 0.01034 2.12884 D35 -1.01434 0.00468 0.02254 0.01170 0.03476 -0.97958 D36 1.10693 0.00585 0.02767 0.05293 0.08068 1.18762 D37 -3.10470 0.01084 0.04552 0.03786 0.08341 -3.02129 D38 -3.13355 0.00017 0.00779 -0.01981 -0.01147 3.13816 D39 -1.01228 0.00134 0.01293 0.02142 0.03445 -0.97783 D40 1.05927 0.00633 0.03078 0.00635 0.03718 1.09645 D41 1.04275 0.00017 0.00423 -0.00589 -0.00110 1.04166 D42 -3.11916 0.00134 0.00937 0.03533 0.04482 -3.07434 D43 -1.04761 0.00633 0.02722 0.02026 0.04755 -1.00006 D44 3.13233 -0.00491 -0.01949 -0.02472 -0.04423 3.08809 D45 -1.10258 -0.00543 -0.02272 -0.03174 -0.05439 -1.15697 D46 1.00683 -0.00682 -0.02842 -0.02057 -0.04904 0.95779 D47 1.08256 0.00188 0.00544 -0.00065 0.00461 1.08717 D48 3.13084 0.00136 0.00222 -0.00767 -0.00555 3.12529 D49 -1.04293 -0.00003 -0.00349 0.00350 -0.00020 -1.04313 D50 -1.02746 0.00079 -0.00094 0.01457 0.01368 -1.01378 D51 1.02082 0.00027 -0.00417 0.00755 0.00352 1.02434 D52 3.13023 -0.00112 -0.00987 0.01871 0.00887 3.13910 D53 -0.00079 -0.00018 -0.00154 0.00142 -0.00010 -0.00089 D54 -2.11504 -0.00014 -0.00777 -0.02664 -0.03444 -2.14949 D55 2.11114 0.00275 0.00247 -0.01871 -0.01579 2.09535 D56 2.11695 0.00017 0.00776 0.02782 0.03568 2.15264 D57 0.00270 0.00021 0.00153 -0.00024 0.00134 0.00404 D58 -2.05430 0.00310 0.01177 0.00769 0.01999 -2.03431 D59 -2.11067 -0.00276 -0.00380 0.02053 0.01639 -2.09428 D60 2.05827 -0.00272 -0.01003 -0.00753 -0.01796 2.04031 D61 0.00126 0.00017 0.00021 0.00040 0.00069 0.00196 D62 -2.18980 0.00324 0.01501 0.01239 0.02731 -2.16249 D63 1.99573 -0.00128 -0.00668 0.02240 0.01602 2.01174 D64 -0.09332 0.00049 0.00132 0.00742 0.00851 -0.08481 D65 2.18358 -0.00293 -0.01321 -0.01305 -0.02588 2.15771 D66 0.08705 0.00004 0.00050 -0.00605 -0.00549 0.08156 D67 -2.00320 0.00160 0.00741 -0.02035 -0.01318 -2.01638 D68 0.00040 -0.00004 -0.00034 -0.00015 -0.00047 -0.00007 D69 2.11119 0.00036 0.00266 -0.00551 -0.00274 2.10845 D70 -2.10386 0.00066 0.00256 -0.00610 -0.00348 -2.10734 D71 -2.10991 -0.00042 -0.00297 0.00446 0.00148 -2.10842 D72 0.00088 -0.00002 0.00003 -0.00090 -0.00079 0.00010 D73 2.06902 0.00028 -0.00008 -0.00149 -0.00152 2.06750 D74 2.10494 -0.00070 -0.00301 0.00591 0.00285 2.10779 D75 -2.06745 -0.00030 0.00000 0.00055 0.00058 -2.06688 D76 0.00068 0.00000 -0.00011 -0.00003 -0.00016 0.00052 D77 -0.14899 0.00017 0.00104 0.01013 0.01117 -0.13782 D78 -2.23637 0.00298 0.01473 0.02299 0.03754 -2.19882 D79 1.93936 -0.00243 -0.01178 -0.00074 -0.01242 1.92693 D80 0.15116 -0.00024 -0.00106 -0.01064 -0.01186 0.13930 D81 2.22795 -0.00404 -0.02435 -0.01161 -0.03606 2.19189 D82 -1.92462 0.00361 0.02314 -0.01292 0.01022 -1.91440 Item Value Threshold Converged? Maximum Force 0.046475 0.000450 NO RMS Force 0.007027 0.000300 NO Maximum Displacement 0.228388 0.001800 NO RMS Displacement 0.037507 0.001200 NO Predicted change in Energy=-2.702057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.079339 0.980791 -0.004423 2 6 0 -1.571209 0.850380 0.011901 3 6 0 -2.434589 3.289971 0.002941 4 6 0 -3.524748 2.239818 -0.010392 5 1 0 -3.761895 0.146682 0.006334 6 1 0 -4.580107 2.459028 -0.018395 7 6 0 -1.070712 1.575378 -1.263757 8 1 0 -1.374461 1.015084 -2.175436 9 6 0 -1.585656 3.035774 -1.270710 10 1 0 -2.174481 3.271698 -2.185014 11 1 0 -2.805305 4.340265 0.005919 12 1 0 -1.197799 -0.198965 0.020496 13 6 0 -1.563774 3.048197 1.262114 14 1 0 -0.725819 3.768914 1.266313 15 1 0 -2.162234 3.245123 2.169520 16 6 0 -1.048775 1.593603 1.267676 17 1 0 0.055902 1.560855 1.274854 18 1 0 -1.392391 1.069559 2.177425 19 8 0 -0.417893 3.871700 -1.291868 20 8 0 0.364832 1.664645 -1.278702 21 6 0 0.747191 3.041754 -1.408773 22 1 0 1.425591 3.296278 -0.589440 23 1 0 1.173694 3.198984 -2.405253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513845 0.000000 3 C 2.397513 2.587877 0.000000 4 C 1.335505 2.397363 1.513753 0.000000 5 H 1.077839 2.300940 3.412040 2.106593 0.000000 6 H 2.106581 3.412057 2.300906 1.077914 2.452962 7 C 2.444184 1.550297 2.530714 2.834555 3.301025 8 H 2.760631 2.202335 3.323298 3.288027 3.348743 9 C 2.838578 2.534018 1.551609 2.445818 3.835845 10 H 3.289681 3.324628 2.203437 2.759888 4.133716 11 H 3.370648 3.701666 1.113803 2.220303 4.301302 12 H 2.220954 1.113837 3.701706 3.370950 2.587327 13 C 2.859234 2.528535 1.549932 2.473493 3.850650 14 H 3.863606 3.287259 2.178391 3.435420 4.891407 15 H 3.270215 3.277106 2.184091 2.760272 4.103489 16 C 2.473249 1.549932 2.529368 2.860331 3.323489 17 H 3.435514 2.178834 3.287879 3.864441 4.264340 18 H 2.759371 2.183921 3.277924 3.271543 3.343633 19 O 4.134992 3.486879 2.466172 3.736010 5.171405 20 O 3.735472 2.465144 3.481530 4.131376 4.580982 21 C 4.567504 3.492193 3.489738 4.565965 5.542185 22 H 5.098835 3.914695 3.905374 5.094828 6.097943 23 H 5.364015 4.346616 4.339054 5.360105 6.284292 6 7 8 9 10 6 H 0.000000 7 C 3.827221 0.000000 8 H 4.124799 1.112363 0.000000 9 C 3.296614 1.548540 2.224033 0.000000 10 H 3.337920 2.223628 2.394249 1.112800 0.000000 11 H 2.586420 3.502213 4.226400 2.195227 2.517928 12 H 4.301912 2.194025 2.515400 3.504452 4.226544 13 C 3.329428 2.965187 3.998267 2.532949 3.507935 14 H 4.268701 3.366274 4.455328 2.777283 3.775910 15 H 3.354255 3.970750 4.946948 3.494489 4.354632 16 C 3.856585 2.531593 3.506533 2.968418 4.000535 17 H 4.896099 2.777411 3.774692 3.368976 4.457833 18 H 4.112637 3.493002 4.353238 3.974040 4.948934 19 O 4.576178 2.387479 3.139422 1.436276 2.059930 20 O 5.164478 1.438394 2.061843 2.384211 3.138810 21 C 5.536499 2.340098 3.032585 2.336937 3.031763 22 H 6.090607 3.106079 3.944556 3.098323 3.937890 23 H 6.273026 2.996075 3.363826 2.987949 3.356198 11 12 13 14 15 11 H 0.000000 12 H 4.815485 0.000000 13 C 2.188348 3.495657 0.000000 14 H 2.497859 4.185556 1.105268 0.000000 15 H 2.508794 4.172550 1.104680 1.775789 0.000000 16 C 3.495938 2.188827 1.543082 2.199154 2.186466 17 H 4.185908 2.498429 2.199023 2.342367 2.925288 18 H 4.172444 2.509853 2.186819 2.925912 2.307769 19 O 2.757452 4.347512 2.917881 2.578696 3.926389 20 O 4.342691 2.757312 3.476994 3.477725 4.557873 21 C 4.038281 4.040798 3.531889 3.139204 4.616307 22 H 4.398278 4.412586 3.525068 2.880238 4.526253 23 H 4.790481 4.801488 4.578870 4.172933 5.662075 16 17 18 19 20 16 C 0.000000 17 H 1.105185 0.000000 18 H 1.104689 1.775827 0.000000 19 O 3.484107 3.486051 4.564826 0.000000 20 O 2.913309 2.574269 3.922598 2.341778 0.000000 21 C 3.533555 3.142101 4.618244 1.435234 1.435112 22 H 3.531355 2.891942 4.533745 2.054982 2.064587 23 H 4.583342 4.180444 5.667467 2.055559 2.068229 21 22 23 21 C 0.000000 22 H 1.093763 0.000000 23 H 1.095262 1.835782 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998636 -0.660819 -0.731600 2 6 0 -0.808904 -1.293026 -0.041252 3 6 0 -0.802426 1.294818 -0.029722 4 6 0 -1.994494 0.674671 -0.726743 5 1 0 -2.805795 -1.215433 -1.181747 6 1 0 -2.791523 1.237485 -1.184873 7 6 0 0.442226 -0.771905 -0.793931 8 1 0 0.480779 -1.191113 -1.823557 9 6 0 0.448443 0.776609 -0.787533 10 1 0 0.486265 1.203113 -1.814660 11 1 0 -0.802204 2.408563 -0.018358 12 1 0 -0.812359 -2.406858 -0.041143 13 6 0 -0.781263 0.765463 1.426858 14 1 0 0.112861 1.160774 1.942503 15 1 0 -1.662626 1.147405 1.972421 16 6 0 -0.785060 -0.777600 1.420273 17 1 0 0.107014 -1.181564 1.932573 18 1 0 -1.668441 -1.160334 1.962020 19 8 0 1.658835 1.169121 -0.121369 20 8 0 1.651818 -1.172640 -0.126641 21 6 0 2.429862 -0.004826 0.174033 22 1 0 2.654985 0.000613 1.244364 23 1 0 3.317328 0.005190 -0.467763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0185918 1.1632913 1.0594562 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 388.3394556862 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001087 -0.000361 0.002303 Ang= 0.29 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) = -0.109596625490 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 0.001288746 -0.007589055 0.000336683 2 6 0.003627134 -0.009143692 0.002540080 3 6 -0.002821151 0.009610492 0.002096079 4 6 -0.003775172 0.006695062 -0.000757012 5 1 0.006420859 -0.006965592 -0.000002947 6 1 0.000634715 0.009447881 0.000538454 7 6 -0.005391024 -0.004839724 -0.003219289 8 1 0.004077548 0.000134889 0.000654823 9 6 -0.009623991 -0.000019914 -0.002557068 10 1 0.003230046 0.002455278 0.000788752 11 1 -0.001505290 -0.003228720 -0.000571763 12 1 -0.003247516 0.001553306 -0.000521583 13 6 0.000300861 -0.000845356 0.000756530 14 1 0.000387338 -0.000716873 -0.000296591 15 1 0.000505321 0.000574338 -0.000475244 16 6 -0.000412629 0.000877608 0.000752323 17 1 -0.000117547 0.000770595 -0.000332866 18 1 0.000768385 -0.000090719 -0.000456349 19 8 -0.001770886 0.000616784 0.000294223 20 8 0.000095784 -0.000831287 -0.000188197 21 6 0.005276982 0.002948895 0.000655476 22 1 0.001275428 -0.000502492 0.003464887 23 1 0.000776056 -0.000911704 -0.003499402 ------------------------------------------------------------------- Cartesian Forces: Max 0.009623991 RMS 0.003413339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018698516 RMS 0.002476165 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 DE= -2.41D-02 DEPred=-2.70D-02 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 8.4853D-01 1.5833D+00 Trust test= 8.91D-01 RLast= 5.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00440 0.00502 0.00694 0.00788 Eigenvalues --- 0.01118 0.02092 0.02964 0.03299 0.03646 Eigenvalues --- 0.04298 0.04506 0.04678 0.05030 0.05043 Eigenvalues --- 0.05106 0.05149 0.05578 0.06687 0.06704 Eigenvalues --- 0.07575 0.07759 0.07894 0.07902 0.08398 Eigenvalues --- 0.08660 0.08779 0.09568 0.09672 0.10746 Eigenvalues --- 0.11138 0.11811 0.12010 0.12119 0.15985 Eigenvalues --- 0.16180 0.19089 0.21432 0.24632 0.25701 Eigenvalues --- 0.25933 0.27158 0.27550 0.27577 0.29606 Eigenvalues --- 0.29811 0.30493 0.31342 0.31455 0.31461 Eigenvalues --- 0.31560 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31713 0.33854 0.36880 0.37230 Eigenvalues --- 0.38782 0.40771 0.46674 RFO step: Lambda=-4.92734409D-03 EMin= 4.29583655D-03 Quartic linear search produced a step of 0.10668. Iteration 1 RMS(Cart)= 0.03062875 RMS(Int)= 0.00076238 Iteration 2 RMS(Cart)= 0.00082275 RMS(Int)= 0.00020299 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00020299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86075 -0.00114 0.00148 -0.01067 -0.00919 2.85156 R2 2.52374 0.01870 -0.01785 0.05290 0.03509 2.55882 R3 2.03682 0.00132 -0.00347 -0.00010 -0.00358 2.03324 R4 2.92964 0.00205 0.00190 0.00992 0.01168 2.94132 R5 2.10485 -0.00256 -0.00108 -0.00852 -0.00960 2.09525 R6 2.92895 0.00124 0.00247 0.00577 0.00833 2.93728 R7 2.86058 -0.00126 0.00138 -0.01069 -0.00928 2.85130 R8 2.93212 0.00136 0.00208 0.00794 0.01014 2.94226 R9 2.10478 -0.00255 -0.00108 -0.00849 -0.00958 2.09521 R10 2.92895 0.00129 0.00248 0.00568 0.00806 2.93701 R11 2.03696 0.00130 -0.00347 -0.00018 -0.00365 2.03331 R12 2.10206 -0.00172 -0.00130 -0.00522 -0.00652 2.09554 R13 2.92632 0.00562 0.00435 0.02074 0.02513 2.95145 R14 2.71817 0.00243 0.00066 0.00774 0.00839 2.72656 R15 2.10289 -0.00184 -0.00121 -0.00571 -0.00692 2.09597 R16 2.71417 0.00267 0.00063 0.00830 0.00899 2.72316 R17 2.08865 -0.00017 -0.00193 -0.00065 -0.00257 2.08608 R18 2.08754 -0.00056 -0.00190 -0.00219 -0.00409 2.08345 R19 2.91600 0.00138 0.00265 0.00401 0.00664 2.92265 R20 2.08850 -0.00014 -0.00193 -0.00056 -0.00249 2.08601 R21 2.08756 -0.00057 -0.00190 -0.00222 -0.00412 2.08344 R22 2.71220 0.00448 -0.01603 0.01256 -0.00350 2.70870 R23 2.71197 0.00264 -0.00425 0.00433 0.00000 2.71197 R24 2.06691 0.00327 0.00316 0.00965 0.01281 2.07972 R25 2.06975 0.00336 0.00337 0.00988 0.01325 2.08299 A1 1.99711 -0.00117 0.00461 0.00120 0.00586 2.00297 A2 2.17014 -0.00897 -0.02040 -0.05787 -0.07831 2.09183 A3 2.11577 0.01013 0.01580 0.05660 0.07237 2.18814 A4 1.84675 0.00070 -0.00321 -0.00114 -0.00428 1.84247 A5 1.99898 -0.00100 0.00581 -0.01381 -0.00792 1.99106 A6 1.87887 0.00012 -0.00123 -0.00325 -0.00479 1.87409 A7 1.91632 0.00080 -0.00010 0.01085 0.01068 1.92701 A8 1.91093 -0.00219 -0.00127 -0.00906 -0.01032 1.90061 A9 1.90975 0.00141 -0.00020 0.01532 0.01512 1.92487 A10 1.84746 0.00060 -0.00327 -0.00207 -0.00539 1.84207 A11 1.99820 -0.00095 0.00574 -0.01304 -0.00722 1.99098 A12 1.87922 0.00019 -0.00115 -0.00325 -0.00458 1.87464 A13 1.91642 0.00090 -0.00003 0.01117 0.01100 1.92742 A14 1.91125 -0.00226 -0.00125 -0.00920 -0.01042 1.90082 A15 1.90914 0.00135 -0.00024 0.01524 0.01506 1.92420 A16 1.99741 -0.00128 0.00458 0.00102 0.00564 2.00304 A17 2.11564 0.01019 0.01583 0.05664 0.07234 2.18799 A18 2.17012 -0.00892 -0.02041 -0.05774 -0.07821 2.09191 A19 1.92910 0.00101 0.00111 0.01923 0.01987 1.94896 A20 1.91492 0.00048 0.00040 0.00250 0.00282 1.91774 A21 1.93882 -0.00125 0.00065 -0.01792 -0.01735 1.92147 A22 1.96118 0.00069 0.00319 0.01561 0.01837 1.97955 A23 1.87053 -0.00055 -0.00084 -0.01766 -0.01822 1.85232 A24 1.84762 -0.00052 -0.00465 -0.00384 -0.00852 1.83910 A25 1.91002 0.00117 0.00022 0.00588 0.00614 1.91616 A26 1.92858 0.00078 0.00109 0.01925 0.01978 1.94836 A27 1.94077 -0.00115 0.00084 -0.01764 -0.01698 1.92378 A28 1.96015 0.00070 0.00322 0.01658 0.01916 1.97931 A29 1.85311 -0.00140 -0.00475 -0.00957 -0.01428 1.83883 A30 1.86996 -0.00025 -0.00076 -0.01662 -0.01702 1.85294 A31 1.90427 -0.00034 -0.00073 -0.00294 -0.00360 1.90067 A32 1.91255 -0.00057 -0.00014 0.00153 0.00136 1.91391 A33 1.91504 0.00167 0.00059 0.00754 0.00802 1.92306 A34 1.86645 0.00028 -0.00048 -0.00108 -0.00157 1.86488 A35 1.94082 -0.00116 0.00049 -0.00922 -0.00873 1.93209 A36 1.92398 0.00007 0.00023 0.00395 0.00420 1.92819 A37 1.91411 0.00163 0.00053 0.00769 0.00830 1.92241 A38 1.90495 -0.00041 -0.00074 -0.00348 -0.00425 1.90069 A39 1.91231 -0.00047 -0.00014 0.00213 0.00192 1.91423 A40 1.94073 -0.00109 0.00051 -0.00925 -0.00871 1.93201 A41 1.92446 0.00002 0.00024 0.00384 0.00397 1.92843 A42 1.86660 0.00027 -0.00045 -0.00113 -0.00156 1.86504 A43 1.90144 0.00220 0.00722 0.01685 0.02407 1.92552 A44 1.90329 0.00220 0.00427 0.01545 0.01957 1.92285 A45 1.90840 -0.00242 -0.00186 -0.01505 -0.01715 1.89126 A46 1.88380 0.00115 -0.00068 0.00589 0.00509 1.88889 A47 1.88305 0.00115 -0.00059 0.00619 0.00547 1.88853 A48 1.89722 -0.00046 -0.00111 -0.00639 -0.00749 1.88973 A49 1.90071 -0.00084 -0.00091 -0.00777 -0.00874 1.89197 A50 1.98953 0.00127 0.00504 0.01606 0.02102 2.01055 D1 -1.03195 0.00072 0.00117 0.00342 0.00449 -1.02746 D2 3.13804 -0.00016 -0.00004 -0.00103 -0.00112 3.13692 D3 1.01007 -0.00140 -0.00263 -0.00917 -0.01174 0.99832 D4 2.12909 0.00086 0.00088 0.00646 0.00737 2.13646 D5 0.01589 -0.00003 -0.00033 0.00201 0.00176 0.01765 D6 -2.11208 -0.00126 -0.00292 -0.00613 -0.00886 -2.12094 D7 -0.00189 -0.00001 -0.00027 0.00159 0.00128 -0.00061 D8 -3.13775 0.00045 0.00133 0.01687 0.01943 -3.11833 D9 3.12092 -0.00037 -0.00047 -0.00273 -0.00369 3.11723 D10 -0.01493 0.00009 0.00113 0.01255 0.01445 -0.00048 D11 -1.19222 -0.00142 -0.00882 -0.03887 -0.04783 -1.24006 D12 0.98005 0.00049 -0.00381 -0.00395 -0.00777 0.97227 D13 3.01688 -0.00060 -0.00889 -0.01779 -0.02664 2.99024 D14 0.97367 -0.00174 -0.00382 -0.04999 -0.05391 0.91976 D15 -3.13724 0.00017 0.00119 -0.01507 -0.01385 3.13209 D16 -1.10041 -0.00091 -0.00389 -0.02891 -0.03272 -1.13313 D17 3.07067 -0.00087 -0.00492 -0.03008 -0.03515 3.03553 D18 -1.04025 0.00104 0.00009 0.00483 0.00492 -1.03533 D19 0.99659 -0.00005 -0.00500 -0.00900 -0.01395 0.98263 D20 -0.95840 -0.00037 0.00527 0.00355 0.00876 -0.94965 D21 -3.08843 0.00021 0.00477 0.01234 0.01702 -3.07142 D22 1.15620 0.00038 0.00582 0.01450 0.02024 1.17644 D23 1.04133 -0.00061 0.00008 -0.00416 -0.00395 1.03739 D24 -1.08869 -0.00003 -0.00042 0.00463 0.00431 -1.08439 D25 -3.12725 0.00015 0.00062 0.00679 0.00753 -3.11972 D26 -3.14084 -0.00010 -0.00096 0.01301 0.01211 -3.12873 D27 1.01231 0.00047 -0.00146 0.02180 0.02037 1.03268 D28 -1.02624 0.00065 -0.00041 0.02396 0.02359 -1.00265 D29 1.03609 -0.00078 -0.00075 -0.00617 -0.00687 1.02922 D30 -2.11144 -0.00118 -0.00268 -0.02156 -0.02339 -2.13483 D31 -3.13375 0.00020 0.00048 -0.00151 -0.00122 -3.13497 D32 0.00190 -0.00020 -0.00145 -0.01690 -0.01774 -0.01583 D33 -1.00682 0.00144 0.00303 0.00705 0.00994 -0.99687 D34 2.12884 0.00103 0.00110 -0.00834 -0.00657 2.12226 D35 -0.97958 -0.00072 0.00371 0.00162 0.00534 -0.97424 D36 1.18762 0.00151 0.00861 0.03977 0.04851 1.23612 D37 -3.02129 0.00096 0.00890 0.02021 0.02900 -2.99229 D38 3.13816 -0.00047 -0.00122 0.01219 0.01108 -3.13395 D39 -0.97783 0.00176 0.00368 0.05035 0.05425 -0.92358 D40 1.09645 0.00121 0.00397 0.03078 0.03474 1.13118 D41 1.04166 -0.00128 -0.00012 -0.00774 -0.00775 1.03390 D42 -3.07434 0.00095 0.00478 0.03041 0.03542 -3.03892 D43 -1.00006 0.00040 0.00507 0.01084 0.01591 -0.98415 D44 3.08809 -0.00025 -0.00472 -0.01318 -0.01785 3.07025 D45 -1.15697 -0.00043 -0.00580 -0.01530 -0.02103 -1.17800 D46 0.95779 0.00035 -0.00523 -0.00467 -0.00980 0.94799 D47 1.08717 0.00010 0.00049 -0.00429 -0.00388 1.08329 D48 3.12529 -0.00008 -0.00059 -0.00640 -0.00706 3.11823 D49 -1.04313 0.00070 -0.00002 0.00422 0.00417 -1.03897 D50 -1.01378 -0.00045 0.00146 -0.02173 -0.02023 -1.03401 D51 1.02434 -0.00063 0.00038 -0.02385 -0.02341 1.00093 D52 3.13910 0.00015 0.00095 -0.01322 -0.01218 3.12692 D53 -0.00089 0.00012 -0.00001 0.00197 0.00199 0.00110 D54 -2.14949 -0.00221 -0.00367 -0.03836 -0.04220 -2.19169 D55 2.09535 -0.00143 -0.00168 -0.02136 -0.02302 2.07233 D56 2.15264 0.00225 0.00381 0.03950 0.04348 2.19612 D57 0.00404 -0.00008 0.00014 -0.00083 -0.00071 0.00333 D58 -2.03431 0.00070 0.00213 0.01617 0.01848 -2.01583 D59 -2.09428 0.00164 0.00175 0.02415 0.02591 -2.06837 D60 2.04031 -0.00069 -0.00192 -0.01618 -0.01828 2.02203 D61 0.00196 0.00009 0.00007 0.00082 0.00091 0.00287 D62 -2.16249 0.00047 0.00291 0.02217 0.02494 -2.13755 D63 2.01174 0.00031 0.00171 0.02040 0.02204 2.03379 D64 -0.08481 0.00006 0.00091 0.01321 0.01423 -0.07058 D65 2.15771 -0.00034 -0.00276 -0.02313 -0.02560 2.13211 D66 0.08156 -0.00027 -0.00059 -0.01479 -0.01558 0.06598 D67 -2.01638 -0.00022 -0.00141 -0.02054 -0.02191 -2.03829 D68 -0.00007 0.00006 -0.00005 0.00110 0.00106 0.00099 D69 2.10845 -0.00008 -0.00029 -0.00414 -0.00443 2.10402 D70 -2.10734 -0.00041 -0.00037 -0.00892 -0.00931 -2.11665 D71 -2.10842 0.00013 0.00016 0.00574 0.00594 -2.10248 D72 0.00010 -0.00001 -0.00008 0.00050 0.00045 0.00054 D73 2.06750 -0.00034 -0.00016 -0.00427 -0.00443 2.06306 D74 2.10779 0.00047 0.00030 0.01036 0.01070 2.11849 D75 -2.06688 0.00033 0.00006 0.00512 0.00521 -2.06167 D76 0.00052 0.00000 -0.00002 0.00035 0.00033 0.00085 D77 -0.13782 0.00051 0.00119 0.02480 0.02607 -0.11175 D78 -2.19882 0.00174 0.00400 0.03743 0.04154 -2.15728 D79 1.92693 -0.00118 -0.00133 0.01068 0.00931 1.93625 D80 0.13930 -0.00046 -0.00127 -0.02446 -0.02574 0.11356 D81 2.19189 -0.00071 -0.00385 -0.02956 -0.03333 2.15856 D82 -1.91440 0.00002 0.00109 -0.01885 -0.01782 -1.93222 Item Value Threshold Converged? Maximum Force 0.018699 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.153560 0.001800 NO RMS Displacement 0.030687 0.001200 NO Predicted change in Energy=-3.054510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080630 0.970326 0.003748 2 6 0 -1.577944 0.832632 0.005054 3 6 0 -2.453196 3.300161 -0.003418 4 6 0 -3.533209 2.246515 -0.001068 5 1 0 -3.699122 0.090230 0.027399 6 1 0 -4.568139 2.540288 0.017734 7 6 0 -1.090588 1.561862 -1.280768 8 1 0 -1.355021 0.996409 -2.197293 9 6 0 -1.613150 3.033676 -1.286962 10 1 0 -2.175477 3.297709 -2.205801 11 1 0 -2.836349 4.340585 -0.000659 12 1 0 -1.219831 -0.216664 0.013736 13 6 0 -1.559485 3.052757 1.243823 14 1 0 -0.716534 3.765323 1.226732 15 1 0 -2.135744 3.261359 2.160310 16 6 0 -1.043006 1.594957 1.249514 17 1 0 0.060540 1.571990 1.235855 18 1 0 -1.362272 1.075982 2.168347 19 8 0 -0.431344 3.858238 -1.288985 20 8 0 0.348407 1.666911 -1.275772 21 6 0 0.744491 3.042830 -1.373308 22 1 0 1.389019 3.278209 -0.512861 23 1 0 1.204607 3.203229 -2.362030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508982 0.000000 3 C 2.412853 2.618175 0.000000 4 C 1.354072 2.412917 1.508842 0.000000 5 H 1.075946 2.247456 3.443391 2.162846 0.000000 6 H 2.162790 3.443475 2.247408 1.075982 2.599629 7 C 2.441345 1.556480 2.551471 2.841264 3.268250 8 H 2.796961 2.219651 3.365465 3.336267 3.356372 9 C 2.841979 2.552477 1.556977 2.441265 3.839623 10 H 3.334385 3.364749 2.219826 2.794512 4.194831 11 H 3.379103 3.726842 1.108736 2.206975 4.337128 12 H 2.207174 1.108757 3.726867 3.379229 2.498250 13 C 2.861501 2.542409 1.554199 2.468879 3.851532 14 H 3.859618 3.291687 2.178448 3.427525 4.882678 15 H 3.285180 3.294691 2.187236 2.766654 4.129107 16 C 2.468604 1.554342 2.542871 2.861746 3.288270 17 H 3.427395 2.178566 3.292603 3.860051 4.217943 18 H 2.765756 2.187595 3.294488 3.284734 3.319071 19 O 4.126732 3.484756 2.460085 3.725312 5.158404 20 O 3.725681 2.459139 3.483585 4.126470 4.535049 21 C 4.563235 3.489780 3.488269 4.562442 5.515934 22 H 5.056774 3.879684 3.875903 5.055161 6.028621 23 H 5.380151 4.354929 4.353386 5.379252 6.280661 6 7 8 9 10 6 H 0.000000 7 C 3.838852 0.000000 8 H 4.196908 1.108910 0.000000 9 C 3.267664 1.561840 2.246284 0.000000 10 H 3.353003 2.246294 2.443196 1.109139 0.000000 11 H 2.498100 3.522450 4.266503 2.204269 2.527250 12 H 4.337276 2.203543 2.525564 3.522957 4.265023 13 C 3.289060 2.969207 4.013933 2.531426 3.512741 14 H 4.218679 3.358974 4.449551 2.767289 3.758917 15 H 3.320711 3.977645 4.972750 3.494086 4.366444 16 C 3.851947 2.530945 3.512277 2.971311 4.015104 17 H 4.883246 2.767415 3.757874 3.361900 4.452289 18 H 4.128791 3.493749 4.366372 3.979280 4.972982 19 O 4.534047 2.389145 3.141381 1.441032 2.048596 20 O 5.158330 1.442833 2.049498 2.390790 3.145544 21 C 5.514670 2.359946 3.045446 2.359240 3.047002 22 H 6.026092 3.111908 3.946350 3.109991 3.946145 23 H 6.279122 3.021776 3.383621 3.020641 3.385012 11 12 13 14 15 11 H 0.000000 12 H 4.835478 0.000000 13 C 2.199458 3.509643 0.000000 14 H 2.516153 4.192957 1.103907 0.000000 15 H 2.515027 4.188475 1.102515 1.771922 0.000000 16 C 3.509627 2.200087 1.546598 2.194902 2.191010 17 H 4.193572 2.516388 2.194816 2.326937 2.921001 18 H 4.187496 2.516659 2.191182 2.921673 2.318232 19 O 2.770648 4.350129 2.887320 2.533534 3.893441 20 O 4.349380 2.769487 3.450939 3.435106 4.529893 21 C 4.048549 4.050525 3.486801 3.068680 4.563986 22 H 4.386881 4.392896 3.439541 2.774313 4.423809 23 H 4.816532 4.818489 4.545880 4.109251 5.622534 16 17 18 19 20 16 C 0.000000 17 H 1.103870 0.000000 18 H 1.102507 1.771993 0.000000 19 O 3.455510 3.441467 4.534393 0.000000 20 O 2.884142 2.529852 3.890704 2.325962 0.000000 21 C 3.488650 3.072278 4.566209 1.433384 1.435113 22 H 3.442970 2.781015 4.428124 2.062165 2.064264 23 H 4.547698 4.112737 5.624799 2.063202 2.067198 21 22 23 21 C 0.000000 22 H 1.100540 0.000000 23 H 1.102273 1.859854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004916 -0.673542 -0.708262 2 6 0 -0.809301 -1.308689 -0.041839 3 6 0 -0.807362 1.309471 -0.033443 4 6 0 -2.003623 0.680523 -0.704255 5 1 0 -2.781376 -1.294423 -1.119695 6 1 0 -2.778808 1.305194 -1.112435 7 6 0 0.431724 -0.778608 -0.817405 8 1 0 0.497213 -1.216953 -1.833893 9 6 0 0.433028 0.783227 -0.813622 10 1 0 0.495890 1.226237 -1.828501 11 1 0 -0.821242 2.418117 -0.030842 12 1 0 -0.824191 -2.417332 -0.047428 13 6 0 -0.753111 0.768788 1.422666 14 1 0 0.156075 1.156364 1.914372 15 1 0 -1.614072 1.153873 1.993626 16 6 0 -0.755096 -0.777801 1.418023 17 1 0 0.152818 -1.170561 1.907879 18 1 0 -1.617447 -1.164343 1.985878 19 8 0 1.646227 1.162202 -0.134581 20 8 0 1.643760 -1.163759 -0.135940 21 6 0 2.417571 -0.000724 0.192867 22 1 0 2.596151 -0.000752 1.278822 23 1 0 3.325608 0.001160 -0.432011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0067615 1.1715621 1.0626830 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 388.3172995869 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000644 -0.003591 -0.000631 Ang= 0.42 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) = -0.112223011129 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.007955037 0.012932555 0.000415919 2 6 0.004512539 0.002077029 0.000025385 3 6 0.004941340 0.001367402 -0.000149005 4 6 0.001917434 -0.015111341 0.000593896 5 1 -0.000154884 -0.001114322 -0.000147079 6 1 -0.000809049 0.000770506 -0.000136210 7 6 -0.002375724 0.002029098 0.000555977 8 1 0.001623040 0.000598653 0.001107271 9 6 -0.001275290 -0.003874242 0.000737178 10 1 0.001682364 0.000596422 0.001154501 11 1 -0.000460229 -0.001197724 -0.000348107 12 1 -0.001118999 0.000649907 -0.000282053 13 6 0.000005467 -0.001650866 -0.001254447 14 1 0.000833257 0.000125922 -0.000270149 15 1 -0.000167675 0.000164087 -0.000025533 16 6 -0.001063448 0.001282149 -0.001380518 17 1 0.000752233 0.000412666 -0.000271179 18 1 -0.000030786 -0.000231057 -0.000050076 19 8 -0.002129474 0.003826432 -0.000656463 20 8 0.000249574 -0.002991494 -0.000873215 21 6 0.001635363 -0.000032328 0.000889407 22 1 -0.000426219 -0.000305796 -0.000142482 23 1 -0.000185797 -0.000323657 0.000506982 ------------------------------------------------------------------- Cartesian Forces: Max 0.015111341 RMS 0.002949730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011835107 RMS 0.001297058 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= -2.63D-03 DEPred=-3.05D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.4270D+00 7.8986D-01 Trust test= 8.60D-01 RLast= 2.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00443 0.00503 0.00682 0.00785 Eigenvalues --- 0.01112 0.02017 0.02738 0.03284 0.03670 Eigenvalues --- 0.04160 0.04433 0.04602 0.05033 0.05059 Eigenvalues --- 0.05163 0.05180 0.05618 0.06850 0.06877 Eigenvalues --- 0.07753 0.07806 0.07968 0.07975 0.08366 Eigenvalues --- 0.08762 0.08874 0.09478 0.09654 0.10595 Eigenvalues --- 0.10864 0.11653 0.11881 0.12117 0.15953 Eigenvalues --- 0.16173 0.19050 0.21925 0.24634 0.25663 Eigenvalues --- 0.25812 0.27197 0.27539 0.27610 0.29605 Eigenvalues --- 0.29812 0.30826 0.31218 0.31461 0.31520 Eigenvalues --- 0.31561 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.33848 0.35383 0.36997 0.37230 Eigenvalues --- 0.38830 0.40778 0.53956 RFO step: Lambda=-1.06655447D-03 EMin= 4.32751905D-03 Quartic linear search produced a step of -0.04727. Iteration 1 RMS(Cart)= 0.02514402 RMS(Int)= 0.00033283 Iteration 2 RMS(Cart)= 0.00041679 RMS(Int)= 0.00005630 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85156 0.00420 0.00043 0.01039 0.01082 2.86238 R2 2.55882 -0.01184 -0.00166 -0.02837 -0.03004 2.52878 R3 2.03324 0.00100 0.00017 0.00300 0.00317 2.03641 R4 2.94132 -0.00214 -0.00055 -0.00421 -0.00475 2.93657 R5 2.09525 -0.00098 0.00045 -0.00524 -0.00478 2.09046 R6 2.93728 -0.00183 -0.00039 -0.00320 -0.00361 2.93367 R7 2.85130 0.00426 0.00044 0.01051 0.01094 2.86224 R8 2.94226 -0.00233 -0.00048 -0.00510 -0.00557 2.93669 R9 2.09521 -0.00097 0.00045 -0.00519 -0.00474 2.09047 R10 2.93701 -0.00176 -0.00038 -0.00317 -0.00355 2.93346 R11 2.03331 0.00099 0.00017 0.00294 0.00312 2.03643 R12 2.09554 -0.00161 0.00031 -0.00638 -0.00607 2.08947 R13 2.95145 -0.00321 -0.00119 -0.00368 -0.00482 2.94663 R14 2.72656 -0.00033 -0.00040 0.00101 0.00063 2.72719 R15 2.09597 -0.00167 0.00033 -0.00665 -0.00633 2.08964 R16 2.72316 0.00041 -0.00042 0.00301 0.00259 2.72574 R17 2.08608 0.00072 0.00012 0.00170 0.00182 2.08790 R18 2.08345 0.00010 0.00019 -0.00051 -0.00032 2.08313 R19 2.92265 -0.00317 -0.00031 -0.00595 -0.00629 2.91636 R20 2.08601 0.00075 0.00012 0.00180 0.00192 2.08793 R21 2.08344 0.00008 0.00019 -0.00059 -0.00039 2.08305 R22 2.70870 0.00245 0.00017 0.01073 0.01087 2.71957 R23 2.71197 0.00130 0.00000 0.00437 0.00435 2.71632 R24 2.07972 -0.00043 -0.00061 0.00181 0.00120 2.08092 R25 2.08299 -0.00058 -0.00063 0.00151 0.00089 2.08388 A1 2.00297 0.00028 -0.00028 0.00040 0.00010 2.00307 A2 2.09183 -0.00066 0.00370 -0.01992 -0.01625 2.07558 A3 2.18814 0.00039 -0.00342 0.01980 0.01635 2.20449 A4 1.84247 0.00074 0.00020 0.00835 0.00855 1.85102 A5 1.99106 -0.00034 0.00037 -0.01015 -0.00979 1.98127 A6 1.87409 0.00031 0.00023 0.00481 0.00510 1.87919 A7 1.92701 -0.00027 -0.00050 0.00072 0.00027 1.92727 A8 1.90061 -0.00048 0.00049 -0.00967 -0.00923 1.89138 A9 1.92487 0.00005 -0.00071 0.00575 0.00503 1.92990 A10 1.84207 0.00072 0.00025 0.00804 0.00829 1.85036 A11 1.99098 -0.00033 0.00034 -0.00988 -0.00956 1.98142 A12 1.87464 0.00030 0.00022 0.00439 0.00466 1.87930 A13 1.92742 -0.00028 -0.00052 0.00049 0.00003 1.92745 A14 1.90082 -0.00047 0.00049 -0.00957 -0.00911 1.89172 A15 1.92420 0.00007 -0.00071 0.00630 0.00557 1.92977 A16 2.00304 0.00028 -0.00027 0.00029 0.00000 2.00304 A17 2.18799 0.00040 -0.00342 0.01988 0.01644 2.20443 A18 2.09191 -0.00067 0.00370 -0.01991 -0.01624 2.07567 A19 1.94896 0.00071 -0.00094 0.01124 0.01026 1.95923 A20 1.91774 -0.00045 -0.00013 -0.00307 -0.00322 1.91451 A21 1.92147 -0.00086 0.00082 -0.01116 -0.01030 1.91117 A22 1.97955 -0.00028 -0.00087 0.00910 0.00823 1.98778 A23 1.85232 -0.00051 0.00086 -0.01154 -0.01065 1.84167 A24 1.83910 0.00139 0.00040 0.00392 0.00423 1.84332 A25 1.91616 -0.00032 -0.00029 -0.00091 -0.00124 1.91492 A26 1.94836 0.00066 -0.00093 0.01105 0.01007 1.95842 A27 1.92378 -0.00093 0.00080 -0.01132 -0.01044 1.91334 A28 1.97931 -0.00031 -0.00091 0.00929 0.00839 1.98770 A29 1.83883 0.00137 0.00068 0.00227 0.00285 1.84168 A30 1.85294 -0.00049 0.00080 -0.01207 -0.01125 1.84169 A31 1.90067 0.00022 0.00017 -0.00057 -0.00041 1.90025 A32 1.91391 0.00004 -0.00006 0.00104 0.00098 1.91489 A33 1.92306 -0.00048 -0.00038 -0.00204 -0.00243 1.92063 A34 1.86488 0.00005 0.00007 0.00257 0.00264 1.86752 A35 1.93209 0.00028 0.00041 -0.00506 -0.00466 1.92743 A36 1.92819 -0.00008 -0.00020 0.00417 0.00399 1.93217 A37 1.92241 -0.00041 -0.00039 -0.00147 -0.00189 1.92052 A38 1.90069 0.00019 0.00020 -0.00091 -0.00071 1.89998 A39 1.91423 0.00001 -0.00009 0.00097 0.00088 1.91512 A40 1.93201 0.00027 0.00041 -0.00504 -0.00464 1.92737 A41 1.92843 -0.00010 -0.00019 0.00403 0.00386 1.93229 A42 1.86504 0.00006 0.00007 0.00251 0.00258 1.86762 A43 1.92552 -0.00200 -0.00114 -0.00146 -0.00289 1.92263 A44 1.92285 -0.00137 -0.00092 -0.00001 -0.00121 1.92164 A45 1.89126 0.00065 0.00081 0.00089 0.00145 1.89270 A46 1.88889 0.00003 -0.00024 0.00267 0.00249 1.89138 A47 1.88853 -0.00008 -0.00026 0.00146 0.00126 1.88979 A48 1.88973 -0.00021 0.00035 -0.00383 -0.00343 1.88630 A49 1.89197 -0.00051 0.00041 -0.00558 -0.00510 1.88687 A50 2.01055 0.00018 -0.00099 0.00432 0.00331 2.01386 D1 -1.02746 0.00019 -0.00021 0.00177 0.00153 -1.02593 D2 3.13692 0.00022 0.00005 0.00116 0.00118 3.13810 D3 0.99832 0.00014 0.00056 -0.00304 -0.00250 0.99582 D4 2.13646 -0.00002 -0.00035 -0.01117 -0.01146 2.12500 D5 0.01765 0.00001 -0.00008 -0.01178 -0.01180 0.00585 D6 -2.12094 -0.00007 0.00042 -0.01598 -0.01549 -2.13643 D7 -0.00061 0.00001 -0.00006 0.00217 0.00211 0.00150 D8 -3.11833 -0.00021 -0.00092 -0.01011 -0.01126 -3.12959 D9 3.11723 0.00022 0.00017 0.01533 0.01571 3.13295 D10 -0.00048 -0.00001 -0.00068 0.00305 0.00234 0.00186 D11 -1.24006 -0.00039 0.00226 -0.02304 -0.02079 -1.26084 D12 0.97227 -0.00058 0.00037 -0.00506 -0.00467 0.96761 D13 2.99024 0.00035 0.00126 -0.00853 -0.00729 2.98295 D14 0.91976 -0.00049 0.00255 -0.02967 -0.02713 0.89264 D15 3.13209 -0.00068 0.00065 -0.01169 -0.01101 3.12108 D16 -1.13313 0.00025 0.00155 -0.01516 -0.01363 -1.14676 D17 3.03553 -0.00090 0.00166 -0.02832 -0.02665 3.00887 D18 -1.03533 -0.00108 -0.00023 -0.01034 -0.01053 -1.04587 D19 0.98263 -0.00015 0.00066 -0.01381 -0.01316 0.96948 D20 -0.94965 0.00026 -0.00041 0.00234 0.00192 -0.94772 D21 -3.07142 0.00006 -0.00080 0.01008 0.00929 -3.06213 D22 1.17644 -0.00012 -0.00096 0.00704 0.00609 1.18253 D23 1.03739 0.00105 0.00019 0.00977 0.00992 1.04730 D24 -1.08439 0.00085 -0.00020 0.01751 0.01728 -1.06711 D25 -3.11972 0.00066 -0.00036 0.01447 0.01408 -3.10563 D26 -3.12873 0.00045 -0.00057 0.00806 0.00746 -3.12127 D27 1.03268 0.00024 -0.00096 0.01580 0.01483 1.04751 D28 -1.00265 0.00006 -0.00112 0.01275 0.01163 -0.99102 D29 1.02922 -0.00021 0.00032 -0.00523 -0.00488 1.02434 D30 -2.13483 0.00001 0.00111 0.00689 0.00790 -2.12693 D31 -3.13497 -0.00026 0.00006 -0.00496 -0.00486 -3.13984 D32 -0.01583 -0.00004 0.00084 0.00716 0.00792 -0.00792 D33 -0.99687 -0.00017 -0.00047 -0.00020 -0.00066 -0.99753 D34 2.12226 0.00006 0.00031 0.01192 0.01212 2.13439 D35 -0.97424 0.00057 -0.00025 0.00371 0.00342 -0.97082 D36 1.23612 0.00042 -0.00229 0.02338 0.02110 1.25723 D37 -2.99229 -0.00038 -0.00137 0.00800 0.00665 -2.98564 D38 -3.13395 0.00068 -0.00052 0.01034 0.00978 -3.12417 D39 -0.92358 0.00053 -0.00256 0.03001 0.02746 -0.89612 D40 1.13118 -0.00027 -0.00164 0.01463 0.01301 1.14419 D41 1.03390 0.00106 0.00037 0.00840 0.00871 1.04262 D42 -3.03892 0.00091 -0.00167 0.02806 0.02640 -3.01252 D43 -0.98415 0.00012 -0.00075 0.01269 0.01195 -0.97221 D44 3.07025 -0.00008 0.00084 -0.01036 -0.00954 3.06071 D45 -1.17800 0.00012 0.00099 -0.00702 -0.00604 -1.18405 D46 0.94799 -0.00027 0.00046 -0.00246 -0.00200 0.94598 D47 1.08329 -0.00085 0.00018 -0.01727 -0.01707 1.06623 D48 3.11823 -0.00065 0.00033 -0.01393 -0.01357 3.10466 D49 -1.03897 -0.00103 -0.00020 -0.00936 -0.00953 -1.04850 D50 -1.03401 -0.00025 0.00096 -0.01569 -0.01473 -1.04874 D51 1.00093 -0.00004 0.00111 -0.01235 -0.01123 0.98969 D52 3.12692 -0.00043 0.00058 -0.00779 -0.00719 3.11972 D53 0.00110 0.00002 -0.00009 0.00142 0.00132 0.00242 D54 -2.19169 -0.00038 0.00199 -0.01950 -0.01751 -2.20920 D55 2.07233 -0.00047 0.00109 -0.01112 -0.01001 2.06232 D56 2.19612 0.00039 -0.00206 0.02078 0.01874 2.21486 D57 0.00333 -0.00001 0.00003 -0.00013 -0.00010 0.00323 D58 -2.01583 -0.00010 -0.00087 0.00825 0.00740 -2.00843 D59 -2.06837 0.00048 -0.00122 0.01395 0.01274 -2.05563 D60 2.02203 0.00008 0.00086 -0.00697 -0.00610 2.01593 D61 0.00287 -0.00001 -0.00004 0.00141 0.00140 0.00427 D62 -2.13755 0.00042 -0.00118 0.03232 0.03123 -2.10631 D63 2.03379 0.00035 -0.00104 0.03196 0.03089 2.06467 D64 -0.07058 0.00023 -0.00067 0.02520 0.02456 -0.04602 D65 2.13211 -0.00033 0.00121 -0.03336 -0.03222 2.09989 D66 0.06598 -0.00025 0.00074 -0.02779 -0.02704 0.03894 D67 -2.03829 -0.00034 0.00104 -0.03369 -0.03259 -2.07087 D68 0.00099 0.00000 -0.00005 0.00053 0.00048 0.00147 D69 2.10402 0.00015 0.00021 -0.00484 -0.00463 2.09939 D70 -2.11665 0.00032 0.00044 -0.00235 -0.00192 -2.11857 D71 -2.10248 -0.00015 -0.00028 0.00587 0.00558 -2.09691 D72 0.00054 0.00000 -0.00002 0.00050 0.00047 0.00102 D73 2.06306 0.00018 0.00021 0.00298 0.00318 2.06625 D74 2.11849 -0.00032 -0.00051 0.00323 0.00272 2.12121 D75 -2.06167 -0.00017 -0.00025 -0.00214 -0.00238 -2.06405 D76 0.00085 0.00000 -0.00002 0.00034 0.00033 0.00118 D77 -0.11175 0.00041 -0.00123 0.04440 0.04316 -0.06859 D78 -2.15728 0.00029 -0.00196 0.04701 0.04508 -2.11221 D79 1.93625 0.00011 -0.00044 0.03906 0.03858 1.97483 D80 0.11356 -0.00038 0.00122 -0.04332 -0.04210 0.07146 D81 2.15856 -0.00011 0.00158 -0.04176 -0.04023 2.11833 D82 -1.93222 -0.00036 0.00084 -0.04250 -0.04161 -1.97383 Item Value Threshold Converged? Maximum Force 0.011835 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.136780 0.001800 NO RMS Displacement 0.025220 0.001200 NO Predicted change in Energy=-5.588769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093493 0.974064 0.015989 2 6 0 -1.585170 0.836272 -0.001735 3 6 0 -2.457759 3.293147 -0.009503 4 6 0 -3.541313 2.235079 0.013060 5 1 0 -3.698062 0.082286 0.038264 6 1 0 -4.572946 2.545846 0.034156 7 6 0 -1.102653 1.559379 -1.289795 8 1 0 -1.350152 0.992229 -2.206120 9 6 0 -1.626312 3.028101 -1.295371 10 1 0 -2.177416 3.303509 -2.213635 11 1 0 -2.850382 4.327356 -0.009776 12 1 0 -1.237742 -0.213961 0.004561 13 6 0 -1.543043 3.057397 1.222332 14 1 0 -0.696747 3.766436 1.180055 15 1 0 -2.101188 3.276494 2.147339 16 6 0 -1.027503 1.602792 1.227691 17 1 0 0.076563 1.584766 1.189143 18 1 0 -1.326208 1.086722 2.154790 19 8 0 -0.446871 3.858404 -1.289400 20 8 0 0.336905 1.660290 -1.275123 21 6 0 0.736051 3.039947 -1.333374 22 1 0 1.342425 3.258209 -0.440480 23 1 0 1.239039 3.210749 -2.299743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514708 0.000000 3 C 2.404777 2.607242 0.000000 4 C 1.338174 2.404865 1.514631 0.000000 5 H 1.077622 2.243749 3.442422 2.158640 0.000000 6 H 2.158612 3.442490 2.243742 1.077630 2.614301 7 C 2.451756 1.553964 2.545862 2.846237 3.268286 8 H 2.824419 2.222357 3.368404 3.357175 3.373120 9 C 2.844531 2.545447 1.554031 2.451144 3.840385 10 H 3.352124 3.366083 2.221913 2.821335 4.214225 11 H 3.362192 3.713287 1.106228 2.203527 4.329145 12 H 2.203485 1.106225 3.713280 3.362188 2.478321 13 C 2.863466 2.536438 1.552321 2.476212 3.859717 14 H 3.859635 3.282041 2.177204 3.434893 4.887182 15 H 3.290669 3.292336 2.186181 2.777345 4.147429 16 C 2.476255 1.552429 2.536451 2.862579 3.295234 17 H 3.434895 2.177106 3.283002 3.859417 4.222531 18 H 2.776771 2.186410 3.291335 3.288225 3.333808 19 O 4.126508 3.476649 2.449760 3.729230 5.156744 20 O 3.729009 2.448448 3.475366 4.126788 4.527256 21 C 4.555663 3.466628 3.466579 4.555935 5.503682 22 H 5.010295 3.824799 3.824704 5.010328 5.976805 23 H 5.397797 4.346854 4.349518 5.399329 6.295119 6 7 8 9 10 6 H 0.000000 7 C 3.843032 0.000000 8 H 4.221252 1.105697 0.000000 9 C 3.268465 1.559292 2.247332 0.000000 10 H 3.371229 2.247350 2.454880 1.105791 0.000000 11 H 2.478494 3.514926 4.265876 2.199811 2.521536 12 H 4.329087 2.199623 2.520842 3.514509 4.263329 13 C 3.294504 2.957834 4.007046 2.519250 3.502695 14 H 4.222303 3.337068 4.425986 2.745353 3.731463 15 H 3.333012 3.969816 4.973382 3.484172 4.361723 16 C 3.857984 2.518982 3.502563 2.959040 4.007176 17 H 4.886266 2.745237 3.730204 3.340030 4.428701 18 H 4.143361 3.484042 4.362000 3.970217 4.972106 19 O 4.527594 2.390725 3.141854 1.442401 2.038849 20 O 5.158009 1.443166 2.039417 2.392809 3.146869 21 C 5.504518 2.361104 3.050750 2.362698 3.054933 22 H 5.976985 3.096089 3.937273 3.097932 3.941498 23 H 6.298282 3.038180 3.410939 3.041769 3.418798 11 12 13 14 15 11 H 0.000000 12 H 4.819168 0.000000 13 C 2.200005 3.503992 0.000000 14 H 2.523584 4.185454 1.104872 0.000000 15 H 2.513712 4.185727 1.102346 1.774299 0.000000 16 C 3.503921 2.200191 1.543271 2.189298 2.190851 17 H 4.186432 2.523103 2.189262 2.314687 2.919363 18 H 4.184515 2.514575 2.190903 2.920136 2.322875 19 O 2.763010 4.345568 2.855171 2.483768 3.858310 20 O 4.344324 2.762231 3.423945 3.395908 4.502184 21 C 4.033837 4.034085 3.424355 2.982955 4.496803 22 H 4.348358 4.348711 3.336345 2.653800 4.307623 23 H 4.818104 4.813824 4.490937 4.020578 5.562192 16 17 18 19 20 16 C 0.000000 17 H 1.104885 0.000000 18 H 1.102300 1.774341 0.000000 19 O 3.429382 3.403907 4.507537 0.000000 20 O 2.851139 2.479130 3.854767 2.333712 0.000000 21 C 3.425578 2.985894 4.498364 1.439135 1.437416 22 H 3.337627 2.656781 4.309569 2.069414 2.064230 23 H 4.490604 4.020882 5.561910 2.069430 2.065821 21 22 23 21 C 0.000000 22 H 1.101175 0.000000 23 H 1.102742 1.862739 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024146 -0.666917 -0.677534 2 6 0 -0.807091 -1.303529 -0.038909 3 6 0 -0.807350 1.303698 -0.030202 4 6 0 -2.024748 0.671247 -0.672116 5 1 0 -2.796181 -1.303740 -1.077144 6 1 0 -2.798135 1.310533 -1.065145 7 6 0 0.420166 -0.776997 -0.833521 8 1 0 0.487787 -1.222500 -1.843235 9 6 0 0.418782 0.782290 -0.830044 10 1 0 0.482357 1.232369 -1.838092 11 1 0 -0.829850 2.409686 -0.035267 12 1 0 -0.829580 -2.409454 -0.051497 13 6 0 -0.708288 0.766892 1.422976 14 1 0 0.220022 1.150485 1.883237 15 1 0 -1.548914 1.155318 2.021005 16 6 0 -0.709392 -0.776371 1.418004 17 1 0 0.217931 -1.164192 1.876738 18 1 0 -1.551207 -1.167540 2.012478 19 8 0 1.635310 1.167833 -0.157783 20 8 0 1.634593 -1.165879 -0.157752 21 6 0 2.396434 -0.000312 0.198921 22 1 0 2.535134 -0.003872 1.291320 23 1 0 3.325207 -0.002743 -0.395566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0127969 1.1798072 1.0697905 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 388.9031036151 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000014 -0.006350 -0.000315 Ang= -0.73 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) = -0.112723856524 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 0.000662230 -0.004771145 -0.000368624 2 6 0.001764632 0.000890537 0.000360374 3 6 0.002030046 0.000441775 0.000383355 4 6 -0.002537223 0.004078921 -0.000387506 5 1 -0.000565130 -0.000431632 0.000336507 6 1 -0.000711295 -0.000017141 0.000260649 7 6 -0.001300552 0.001587337 0.000514083 8 1 0.000196868 -0.000058923 0.000085234 9 6 0.000331653 -0.002415157 0.000387524 10 1 0.000147430 0.000187546 0.000076841 11 1 -0.000554176 0.000180970 -0.000009115 12 1 -0.000317141 -0.000495505 0.000019562 13 6 -0.000700219 -0.000100388 -0.000068132 14 1 0.000309919 0.000530899 0.000142065 15 1 -0.000079993 0.000148809 0.000108857 16 6 -0.000587892 -0.000361032 -0.000138562 17 1 0.000584524 -0.000212799 0.000162350 18 1 0.000017909 -0.000177038 0.000106003 19 8 0.002234691 0.000469988 -0.001726428 20 8 0.000842804 0.000173454 -0.001815480 21 6 -0.000295548 0.000128754 0.001256898 22 1 -0.000700303 0.000144371 -0.000727743 23 1 -0.000773234 0.000077397 0.001041286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004771145 RMS 0.001117471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004026768 RMS 0.000506933 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -5.01D-04 DEPred=-5.59D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.4270D+00 5.1653D-01 Trust test= 8.96D-01 RLast= 1.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00438 0.00443 0.00501 0.00574 0.00782 Eigenvalues --- 0.01093 0.02088 0.02738 0.03297 0.03682 Eigenvalues --- 0.04109 0.04434 0.04691 0.05036 0.05046 Eigenvalues --- 0.05174 0.05214 0.05619 0.06918 0.06947 Eigenvalues --- 0.07656 0.07785 0.07953 0.07955 0.08588 Eigenvalues --- 0.08768 0.09052 0.09483 0.09664 0.10836 Eigenvalues --- 0.11144 0.11643 0.11888 0.12145 0.15986 Eigenvalues --- 0.16097 0.19059 0.21751 0.24684 0.25730 Eigenvalues --- 0.26970 0.27164 0.27276 0.27597 0.29603 Eigenvalues --- 0.29962 0.30852 0.31325 0.31461 0.31515 Eigenvalues --- 0.31572 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31698 0.33616 0.34753 0.37224 0.37511 Eigenvalues --- 0.38820 0.40924 0.59529 RFO step: Lambda=-2.38791608D-04 EMin= 4.38111155D-03 Quartic linear search produced a step of -0.07939. Iteration 1 RMS(Cart)= 0.01319407 RMS(Int)= 0.00018729 Iteration 2 RMS(Cart)= 0.00022208 RMS(Int)= 0.00005625 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86238 0.00109 -0.00086 0.00652 0.00569 2.86807 R2 2.52878 0.00403 0.00239 0.00292 0.00536 2.53414 R3 2.03641 0.00068 -0.00025 0.00224 0.00199 2.03840 R4 2.93657 0.00079 0.00038 0.00095 0.00132 2.93788 R5 2.09046 0.00037 0.00038 -0.00025 0.00013 2.09059 R6 2.93367 0.00008 0.00029 -0.00087 -0.00059 2.93307 R7 2.86224 0.00119 -0.00087 0.00678 0.00593 2.86817 R8 2.93669 0.00082 0.00044 0.00049 0.00092 2.93761 R9 2.09047 0.00037 0.00038 -0.00026 0.00012 2.09059 R10 2.93346 0.00008 0.00028 -0.00074 -0.00047 2.93299 R11 2.03643 0.00068 -0.00025 0.00223 0.00198 2.03841 R12 2.08947 -0.00008 0.00048 -0.00191 -0.00143 2.08803 R13 2.94663 -0.00065 0.00038 -0.00617 -0.00580 2.94083 R14 2.72719 0.00067 -0.00005 0.00170 0.00165 2.72884 R15 2.08964 -0.00009 0.00050 -0.00202 -0.00152 2.08813 R16 2.72574 0.00116 -0.00021 0.00314 0.00294 2.72868 R17 2.08790 0.00057 -0.00014 0.00221 0.00207 2.08997 R18 2.08313 0.00016 0.00003 0.00036 0.00039 2.08352 R19 2.91636 0.00093 0.00050 0.00045 0.00093 2.91729 R20 2.08793 0.00058 -0.00015 0.00226 0.00211 2.09004 R21 2.08305 0.00017 0.00003 0.00036 0.00039 2.08343 R22 2.71957 -0.00173 -0.00086 -0.00308 -0.00396 2.71561 R23 2.71632 -0.00038 -0.00035 0.00060 0.00024 2.71656 R24 2.08092 -0.00095 -0.00010 -0.00206 -0.00215 2.07877 R25 2.08388 -0.00125 -0.00007 -0.00291 -0.00298 2.08090 A1 2.00307 -0.00066 -0.00001 -0.00235 -0.00236 2.00071 A2 2.07558 0.00056 0.00129 -0.00193 -0.00075 2.07483 A3 2.20449 0.00010 -0.00130 0.00407 0.00266 2.20715 A4 1.85102 0.00013 -0.00068 0.00185 0.00116 1.85218 A5 1.98127 -0.00058 0.00078 -0.00735 -0.00656 1.97471 A6 1.87919 0.00025 -0.00040 0.00035 -0.00006 1.87913 A7 1.92727 0.00027 -0.00002 0.00212 0.00208 1.92936 A8 1.89138 -0.00019 0.00073 0.00058 0.00133 1.89271 A9 1.92990 0.00012 -0.00040 0.00264 0.00222 1.93212 A10 1.85036 0.00016 -0.00066 0.00155 0.00088 1.85124 A11 1.98142 -0.00059 0.00076 -0.00735 -0.00658 1.97484 A12 1.87930 0.00022 -0.00037 0.00060 0.00022 1.87953 A13 1.92745 0.00021 0.00000 0.00168 0.00166 1.92911 A14 1.89172 -0.00014 0.00072 0.00070 0.00144 1.89315 A15 1.92977 0.00015 -0.00044 0.00301 0.00255 1.93233 A16 2.00304 -0.00062 0.00000 -0.00231 -0.00232 2.00072 A17 2.20443 0.00008 -0.00131 0.00408 0.00267 2.20710 A18 2.07567 0.00054 0.00129 -0.00196 -0.00078 2.07489 A19 1.95923 -0.00023 -0.00081 0.00264 0.00182 1.96104 A20 1.91451 0.00039 0.00026 0.00032 0.00058 1.91509 A21 1.91117 0.00026 0.00082 0.00150 0.00238 1.91356 A22 1.98778 0.00008 -0.00065 0.00168 0.00105 1.98883 A23 1.84167 -0.00019 0.00085 -0.00661 -0.00575 1.83592 A24 1.84332 -0.00033 -0.00034 0.00007 -0.00036 1.84296 A25 1.91492 0.00024 0.00010 0.00042 0.00053 1.91544 A26 1.95842 -0.00018 -0.00080 0.00211 0.00130 1.95973 A27 1.91334 0.00014 0.00083 0.00124 0.00212 1.91546 A28 1.98770 0.00007 -0.00067 0.00104 0.00039 1.98810 A29 1.84168 0.00002 -0.00023 0.00268 0.00236 1.84404 A30 1.84169 -0.00030 0.00089 -0.00773 -0.00681 1.83488 A31 1.90025 -0.00003 0.00003 0.00021 0.00025 1.90050 A32 1.91489 -0.00010 -0.00008 -0.00054 -0.00062 1.91427 A33 1.92063 0.00010 0.00019 -0.00073 -0.00053 1.92010 A34 1.86752 -0.00007 -0.00021 -0.00088 -0.00109 1.86643 A35 1.92743 -0.00014 0.00037 0.00022 0.00059 1.92802 A36 1.93217 0.00023 -0.00032 0.00169 0.00138 1.93355 A37 1.92052 0.00014 0.00015 -0.00055 -0.00039 1.92013 A38 1.89998 -0.00001 0.00006 0.00044 0.00050 1.90048 A39 1.91512 -0.00015 -0.00007 -0.00088 -0.00095 1.91417 A40 1.92737 -0.00018 0.00037 0.00035 0.00071 1.92808 A41 1.93229 0.00025 -0.00031 0.00152 0.00122 1.93351 A42 1.86762 -0.00007 -0.00021 -0.00091 -0.00112 1.86651 A43 1.92263 -0.00009 0.00023 -0.00145 -0.00158 1.92104 A44 1.92164 0.00000 0.00010 0.00002 -0.00024 1.92140 A45 1.89270 0.00045 -0.00012 0.00275 0.00233 1.89503 A46 1.89138 -0.00020 -0.00020 -0.00065 -0.00076 1.89062 A47 1.88979 -0.00066 -0.00010 -0.00558 -0.00563 1.88416 A48 1.88630 0.00043 0.00027 0.00280 0.00314 1.88944 A49 1.88687 -0.00009 0.00041 -0.00143 -0.00096 1.88591 A50 2.01386 0.00010 -0.00026 0.00227 0.00200 2.01586 D1 -1.02593 0.00014 -0.00012 0.00112 0.00099 -1.02495 D2 3.13810 0.00006 -0.00009 0.00164 0.00155 3.13965 D3 0.99582 0.00010 0.00020 0.00286 0.00306 0.99889 D4 2.12500 0.00020 0.00091 0.02258 0.02346 2.14846 D5 0.00585 0.00012 0.00094 0.02310 0.02402 0.02987 D6 -2.13643 0.00016 0.00123 0.02432 0.02553 -2.11090 D7 0.00150 -0.00002 -0.00017 -0.00126 -0.00142 0.00008 D8 -3.12959 0.00004 0.00089 0.02069 0.02164 -3.10795 D9 3.13295 -0.00008 -0.00125 -0.02460 -0.02591 3.10704 D10 0.00186 -0.00002 -0.00019 -0.00266 -0.00285 -0.00099 D11 -1.26084 0.00030 0.00165 -0.00280 -0.00115 -1.26199 D12 0.96761 0.00054 0.00037 0.00173 0.00211 0.96972 D13 2.98295 0.00051 0.00058 0.00284 0.00335 2.98631 D14 0.89264 -0.00016 0.00215 -0.00933 -0.00718 0.88546 D15 3.12108 0.00008 0.00087 -0.00481 -0.00392 3.11716 D16 -1.14676 0.00005 0.00108 -0.00370 -0.00268 -1.14944 D17 3.00887 0.00003 0.00212 -0.00441 -0.00230 3.00657 D18 -1.04587 0.00028 0.00084 0.00011 0.00096 -1.04491 D19 0.96948 0.00024 0.00104 0.00122 0.00220 0.97168 D20 -0.94772 -0.00056 -0.00015 -0.00285 -0.00302 -0.95074 D21 -3.06213 -0.00043 -0.00074 -0.00323 -0.00397 -3.06609 D22 1.18253 -0.00026 -0.00048 -0.00189 -0.00237 1.18016 D23 1.04730 -0.00038 -0.00079 -0.00023 -0.00103 1.04628 D24 -1.06711 -0.00024 -0.00137 -0.00060 -0.00198 -1.06908 D25 -3.10563 -0.00007 -0.00112 0.00074 -0.00038 -3.10602 D26 -3.12127 -0.00009 -0.00059 0.00438 0.00378 -3.11749 D27 1.04751 0.00005 -0.00118 0.00400 0.00283 1.05034 D28 -0.99102 0.00022 -0.00092 0.00534 0.00442 -0.98660 D29 1.02434 -0.00008 0.00039 0.00063 0.00102 1.02536 D30 -2.12693 -0.00013 -0.00063 -0.01954 -0.02014 -2.14707 D31 -3.13984 -0.00006 0.00039 -0.00065 -0.00026 -3.14010 D32 -0.00792 -0.00012 -0.00063 -0.02082 -0.02142 -0.02934 D33 -0.99753 -0.00010 0.00005 -0.00123 -0.00117 -0.99871 D34 2.13439 -0.00015 -0.00096 -0.02139 -0.02233 2.11205 D35 -0.97082 -0.00046 -0.00027 -0.00136 -0.00164 -0.97246 D36 1.25723 -0.00031 -0.00168 0.00198 0.00030 1.25753 D37 -2.98564 -0.00070 -0.00053 -0.00552 -0.00599 -2.99163 D38 -3.12417 0.00003 -0.00078 0.00563 0.00484 -3.11933 D39 -0.89612 0.00018 -0.00218 0.00897 0.00679 -0.88934 D40 1.14419 -0.00021 -0.00103 0.00147 0.00049 1.14469 D41 1.04262 -0.00019 -0.00069 0.00045 -0.00025 1.04236 D42 -3.01252 -0.00004 -0.00210 0.00379 0.00169 -3.01083 D43 -0.97221 -0.00043 -0.00095 -0.00372 -0.00460 -0.97681 D44 3.06071 0.00043 0.00076 0.00312 0.00388 3.06459 D45 -1.18405 0.00027 0.00048 0.00188 0.00236 -1.18168 D46 0.94598 0.00056 0.00016 0.00316 0.00333 0.94931 D47 1.06623 0.00020 0.00135 0.00066 0.00202 1.06824 D48 3.10466 0.00004 0.00108 -0.00058 0.00050 3.10516 D49 -1.04850 0.00033 0.00076 0.00070 0.00147 -1.04703 D50 -1.04874 -0.00006 0.00117 -0.00371 -0.00254 -1.05127 D51 0.98969 -0.00022 0.00089 -0.00494 -0.00405 0.98564 D52 3.11972 0.00008 0.00057 -0.00366 -0.00308 3.11664 D53 0.00242 -0.00004 -0.00011 -0.00041 -0.00052 0.00190 D54 -2.20920 -0.00005 0.00139 -0.00440 -0.00301 -2.21221 D55 2.06232 0.00026 0.00079 0.00274 0.00356 2.06588 D56 2.21486 0.00004 -0.00149 0.00471 0.00322 2.21808 D57 0.00323 0.00003 0.00001 0.00072 0.00073 0.00396 D58 -2.00843 0.00034 -0.00059 0.00786 0.00730 -2.00113 D59 -2.05563 -0.00035 -0.00101 -0.00238 -0.00342 -2.05905 D60 2.01593 -0.00036 0.00048 -0.00637 -0.00591 2.01002 D61 0.00427 -0.00005 -0.00011 0.00077 0.00066 0.00493 D62 -2.10631 -0.00001 -0.00248 0.02907 0.02658 -2.07973 D63 2.06467 0.00023 -0.00245 0.02896 0.02648 2.09116 D64 -0.04602 0.00040 -0.00195 0.03025 0.02827 -0.01775 D65 2.09989 0.00008 0.00256 -0.02886 -0.02631 2.07358 D66 0.03894 -0.00029 0.00215 -0.03146 -0.02932 0.00962 D67 -2.07087 -0.00024 0.00259 -0.03019 -0.02759 -2.09846 D68 0.00147 -0.00003 -0.00004 -0.00048 -0.00052 0.00095 D69 2.09939 -0.00006 0.00037 -0.00006 0.00030 2.09969 D70 -2.11857 -0.00010 0.00015 -0.00002 0.00013 -2.11844 D71 -2.09691 0.00004 -0.00044 -0.00042 -0.00086 -2.09777 D72 0.00102 0.00001 -0.00004 0.00000 -0.00003 0.00098 D73 2.06625 -0.00004 -0.00025 0.00004 -0.00021 2.06604 D74 2.12121 0.00007 -0.00022 -0.00053 -0.00074 2.12047 D75 -2.06405 0.00004 0.00019 -0.00011 0.00008 -2.06397 D76 0.00118 0.00000 -0.00003 -0.00007 -0.00009 0.00109 D77 -0.06859 0.00053 -0.00343 0.05113 0.04770 -0.02089 D78 -2.11221 -0.00012 -0.00358 0.04667 0.04312 -2.06909 D79 1.97483 0.00031 -0.00306 0.04789 0.04477 2.01959 D80 0.07146 -0.00056 0.00334 -0.05049 -0.04719 0.02427 D81 2.11833 -0.00031 0.00319 -0.04825 -0.04511 2.07322 D82 -1.97383 0.00003 0.00330 -0.04458 -0.04126 -2.01509 Item Value Threshold Converged? Maximum Force 0.004027 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.066927 0.001800 NO RMS Displacement 0.013185 0.001200 NO Predicted change in Energy=-1.242350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095502 0.972103 0.017122 2 6 0 -1.584022 0.836728 -0.006734 3 6 0 -2.454828 3.293122 -0.014929 4 6 0 -3.543590 2.236029 0.012961 5 1 0 -3.697875 0.078593 0.065372 6 1 0 -4.574408 2.550797 0.056378 7 6 0 -1.106251 1.558737 -1.298015 8 1 0 -1.353915 0.991128 -2.213097 9 6 0 -1.627696 3.024987 -1.303526 10 1 0 -2.179291 3.300703 -2.220437 11 1 0 -2.851317 4.325923 -0.016304 12 1 0 -1.241559 -0.215208 -0.000788 13 6 0 -1.538201 3.058612 1.215408 14 1 0 -0.691285 3.768515 1.171454 15 1 0 -2.095112 3.279869 2.140887 16 6 0 -1.023025 1.603354 1.220715 17 1 0 0.082076 1.584095 1.180437 18 1 0 -1.319770 1.086714 2.148370 19 8 0 -0.448246 3.857986 -1.308355 20 8 0 0.334292 1.659056 -1.293238 21 6 0 0.733157 3.039909 -1.319288 22 1 0 1.307750 3.249945 -0.405064 23 1 0 1.264641 3.223819 -2.266001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517718 0.000000 3 C 2.408033 2.606194 0.000000 4 C 1.341010 2.407974 1.517771 0.000000 5 H 1.078676 2.246852 3.447436 2.163580 0.000000 6 H 2.163557 3.447380 2.246943 1.078680 2.623010 7 C 2.455778 1.554661 2.544221 2.849211 3.281184 8 H 2.829728 2.223697 3.367956 3.361515 3.393860 9 C 2.848315 2.544024 1.554518 2.454840 3.852371 10 H 3.356857 3.365412 2.222666 2.825404 4.232377 11 H 3.362864 3.712225 1.106292 2.201763 4.331645 12 H 2.201621 1.106293 3.712223 3.362752 2.474709 13 C 2.866112 2.536237 1.552073 2.478732 3.855812 14 H 3.864281 3.283364 2.177978 3.438934 4.886566 15 H 3.291951 3.292784 2.185660 2.777726 4.138209 16 C 2.478362 1.552116 2.536177 2.865693 3.288546 17 H 3.438726 2.178030 3.284137 3.864385 4.218760 18 H 2.776432 2.185587 3.291877 3.290330 3.318217 19 O 4.134389 3.480259 2.453242 3.736011 5.170206 20 O 3.735296 2.451785 3.476124 4.132436 4.538949 21 C 4.551972 3.456317 3.453798 4.551009 5.506426 22 H 4.975483 3.787430 3.782996 4.973758 5.944330 23 H 5.412367 4.349411 4.348169 5.411883 6.320942 6 7 8 9 10 6 H 0.000000 7 C 3.853139 0.000000 8 H 4.237293 1.104940 0.000000 9 C 3.279833 1.556221 2.244740 0.000000 10 H 3.388633 2.244264 2.452638 1.104989 0.000000 11 H 2.474955 3.513596 4.264853 2.201505 2.522082 12 H 4.331505 2.201814 2.522336 3.513558 4.262371 13 C 3.289344 2.958631 4.007879 2.520748 3.503518 14 H 4.219583 3.339699 4.428108 2.748677 3.733354 15 H 3.320186 3.970666 4.974422 3.485315 4.362185 16 C 3.855600 2.520500 3.503623 2.959469 4.007427 17 H 4.886805 2.748725 3.732258 3.342089 4.430177 18 H 4.136743 3.485106 4.362647 3.970806 4.972624 19 O 4.538332 2.391573 3.139692 1.443958 2.034447 20 O 5.168366 1.444040 2.035267 2.390663 3.142102 21 C 5.504720 2.361724 3.058148 2.360953 3.059810 22 H 5.941508 3.079763 3.931373 3.078097 3.931616 23 H 6.319881 3.054606 3.441590 3.054751 3.445091 11 12 13 14 15 11 H 0.000000 12 H 4.818032 0.000000 13 C 2.201697 3.505000 0.000000 14 H 2.527294 4.188914 1.105966 0.000000 15 H 2.513871 4.186990 1.102550 1.774629 0.000000 16 C 3.505032 2.201589 1.543764 2.190981 2.192439 17 H 4.189821 2.526815 2.191054 2.317295 2.922030 18 H 4.186159 2.513960 2.192376 2.922570 2.326186 19 O 2.768233 4.350860 2.862933 2.493297 3.865703 20 O 4.346360 2.768862 3.429037 3.402401 4.508021 21 C 4.024929 4.029110 3.403543 2.960354 4.475433 22 H 4.313548 4.320844 3.280545 2.598165 4.249968 23 H 4.818389 4.820698 4.472519 3.992297 5.541818 16 17 18 19 20 16 C 0.000000 17 H 1.106003 0.000000 18 H 1.102505 1.774670 0.000000 19 O 3.436558 3.412610 4.515357 0.000000 20 O 2.857512 2.487630 3.861109 2.334070 0.000000 21 C 3.405801 2.965118 4.478184 1.437039 1.437542 22 H 3.284347 2.605983 4.254815 2.066197 2.065769 23 H 4.473982 3.995634 5.543741 2.062336 2.064049 21 22 23 21 C 0.000000 22 H 1.100035 0.000000 23 H 1.101164 1.861620 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029109 -0.666074 -0.674593 2 6 0 -0.806677 -1.302587 -0.038998 3 6 0 -0.803144 1.303587 -0.029558 4 6 0 -2.027333 0.674926 -0.669695 5 1 0 -2.812619 -1.304686 -1.051192 6 1 0 -2.808807 1.318307 -1.042402 7 6 0 0.418738 -0.776417 -0.838043 8 1 0 0.485626 -1.222212 -1.846847 9 6 0 0.419777 0.779797 -0.833694 10 1 0 0.483297 1.230417 -1.840624 11 1 0 -0.827767 2.409577 -0.037408 12 1 0 -0.834557 -2.408419 -0.054583 13 6 0 -0.702632 0.767011 1.423341 14 1 0 0.227341 1.150346 1.883085 15 1 0 -1.541801 1.157693 2.022322 16 6 0 -0.705539 -0.776740 1.417820 17 1 0 0.222536 -1.166932 1.875716 18 1 0 -1.546809 -1.168470 2.013076 19 8 0 1.642264 1.166783 -0.169779 20 8 0 1.637861 -1.167283 -0.170050 21 6 0 2.385223 -0.001391 0.215528 22 1 0 2.484434 -0.002393 1.311080 23 1 0 3.332308 -0.001908 -0.346248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109602 1.1794043 1.0699622 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 388.8537212922 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000380 0.000476 Ang= -0.07 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) = -0.112884505544 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 0.000868235 -0.001036295 0.000913105 2 6 -0.000214416 0.000790006 -0.000482802 3 6 0.000352166 -0.000766585 -0.000449899 4 6 -0.000004034 0.001370134 0.000901538 5 1 -0.000223836 0.000386112 -0.000553699 6 1 0.000077633 -0.000437904 -0.000510696 7 6 -0.000247783 0.000569945 0.001370487 8 1 -0.000153673 -0.000460055 -0.000141540 9 6 -0.000084397 -0.000531853 0.001077322 10 1 -0.000412019 0.000296932 -0.000219660 11 1 -0.000107731 0.000254793 -0.000009051 12 1 0.000083430 -0.000260157 -0.000039998 13 6 -0.000434123 -0.000060562 -0.000285028 14 1 -0.000152225 0.000122973 0.000157021 15 1 0.000039097 -0.000010223 0.000057489 16 6 -0.000357466 -0.000214833 -0.000262518 17 1 -0.000045239 -0.000177409 0.000150339 18 1 0.000025243 0.000020592 0.000080625 19 8 0.000193779 0.000076191 -0.001544796 20 8 0.000500090 0.000225606 -0.001771231 21 6 0.000337875 -0.000047654 0.001451257 22 1 0.000004774 -0.000002819 -0.000261502 23 1 -0.000045381 -0.000106935 0.000373238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771231 RMS 0.000558494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582138 RMS 0.000213045 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.61D-04 DEPred=-1.24D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.4270D+00 4.4443D-01 Trust test= 1.29D+00 RLast= 1.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00444 0.00504 0.00761 0.00779 Eigenvalues --- 0.01098 0.02142 0.02906 0.03291 0.03688 Eigenvalues --- 0.04097 0.04431 0.04608 0.05045 0.05083 Eigenvalues --- 0.05177 0.05190 0.05631 0.06562 0.06951 Eigenvalues --- 0.07773 0.07785 0.07948 0.07953 0.08445 Eigenvalues --- 0.08769 0.08886 0.09519 0.09745 0.10837 Eigenvalues --- 0.11108 0.11887 0.12025 0.12132 0.15915 Eigenvalues --- 0.16186 0.19071 0.22345 0.24732 0.25741 Eigenvalues --- 0.26932 0.27174 0.27595 0.27732 0.29747 Eigenvalues --- 0.30761 0.30916 0.31409 0.31461 0.31512 Eigenvalues --- 0.31581 0.31581 0.31582 0.31582 0.31583 Eigenvalues --- 0.32460 0.34249 0.36771 0.37223 0.37727 Eigenvalues --- 0.39113 0.41319 0.61190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.59332413D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44817 -0.44817 Iteration 1 RMS(Cart)= 0.04381585 RMS(Int)= 0.00222566 Iteration 2 RMS(Cart)= 0.00263236 RMS(Int)= 0.00076904 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00076904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86807 -0.00055 0.00255 0.00973 0.01249 2.88057 R2 2.53414 0.00031 0.00240 0.00372 0.00663 2.54077 R3 2.03840 -0.00022 0.00089 0.00301 0.00390 2.04231 R4 2.93788 -0.00016 0.00059 -0.00033 0.00018 2.93806 R5 2.09059 0.00027 0.00006 -0.00058 -0.00052 2.09007 R6 2.93307 -0.00027 -0.00027 -0.00292 -0.00326 2.92981 R7 2.86817 -0.00058 0.00266 0.00995 0.01281 2.88098 R8 2.93761 -0.00011 0.00041 -0.00092 -0.00061 2.93700 R9 2.09059 0.00028 0.00005 -0.00056 -0.00051 2.09008 R10 2.93299 -0.00028 -0.00021 -0.00284 -0.00313 2.92986 R11 2.03841 -0.00022 0.00089 0.00296 0.00385 2.04226 R12 2.08803 0.00039 -0.00064 -0.00270 -0.00334 2.08469 R13 2.94083 -0.00008 -0.00260 -0.01145 -0.01404 2.92679 R14 2.72884 0.00057 0.00074 0.00499 0.00583 2.73467 R15 2.08813 0.00046 -0.00068 -0.00259 -0.00327 2.08486 R16 2.72868 0.00044 0.00132 0.00730 0.00867 2.73735 R17 2.08997 -0.00004 0.00093 0.00343 0.00436 2.09433 R18 2.08352 0.00003 0.00017 0.00042 0.00059 2.08411 R19 2.91729 0.00027 0.00042 0.00116 0.00135 2.91864 R20 2.09004 -0.00005 0.00095 0.00351 0.00446 2.09450 R21 2.08343 0.00005 0.00017 0.00051 0.00068 2.08412 R22 2.71561 0.00011 -0.00177 -0.00139 -0.00340 2.71221 R23 2.71656 -0.00024 0.00011 0.00118 0.00107 2.71763 R24 2.07877 -0.00022 -0.00097 -0.00312 -0.00408 2.07469 R25 2.08090 -0.00036 -0.00134 -0.00503 -0.00636 2.07454 A1 2.00071 0.00001 -0.00106 -0.00313 -0.00427 1.99644 A2 2.07483 0.00040 -0.00034 -0.00607 -0.00677 2.06806 A3 2.20715 -0.00041 0.00119 0.01070 0.01153 2.21868 A4 1.85218 -0.00005 0.00052 0.00283 0.00311 1.85528 A5 1.97471 0.00000 -0.00294 -0.01375 -0.01649 1.95822 A6 1.87913 -0.00022 -0.00003 -0.00267 -0.00270 1.87643 A7 1.92936 -0.00009 0.00093 0.00265 0.00357 1.93293 A8 1.89271 0.00033 0.00060 0.00303 0.00381 1.89652 A9 1.93212 0.00005 0.00100 0.00812 0.00887 1.94100 A10 1.85124 -0.00006 0.00039 0.00237 0.00251 1.85375 A11 1.97484 -0.00001 -0.00295 -0.01378 -0.01652 1.95832 A12 1.87953 -0.00021 0.00010 -0.00278 -0.00267 1.87686 A13 1.92911 -0.00006 0.00074 0.00242 0.00315 1.93226 A14 1.89315 0.00032 0.00064 0.00352 0.00433 1.89748 A15 1.93233 0.00003 0.00114 0.00844 0.00934 1.94167 A16 2.00072 -0.00001 -0.00104 -0.00334 -0.00445 1.99628 A17 2.20710 -0.00039 0.00120 0.01086 0.01172 2.21882 A18 2.07489 0.00041 -0.00035 -0.00613 -0.00682 2.06807 A19 1.96104 -0.00027 0.00081 0.00242 0.00300 1.96404 A20 1.91509 0.00001 0.00026 0.00086 0.00113 1.91623 A21 1.91356 0.00041 0.00107 0.00641 0.00839 1.92194 A22 1.98883 0.00012 0.00047 0.00424 0.00500 1.99383 A23 1.83592 -0.00017 -0.00258 -0.01565 -0.01788 1.81803 A24 1.84296 -0.00006 -0.00016 0.00125 -0.00031 1.84265 A25 1.91544 0.00000 0.00024 0.00164 0.00194 1.91739 A26 1.95973 -0.00026 0.00058 0.00246 0.00281 1.96253 A27 1.91546 0.00042 0.00095 0.00598 0.00784 1.92330 A28 1.98810 0.00016 0.00018 0.00397 0.00440 1.99250 A29 1.84404 -0.00018 0.00106 0.00283 0.00245 1.84648 A30 1.83488 -0.00013 -0.00305 -0.01739 -0.02009 1.81479 A31 1.90050 0.00000 0.00011 0.00090 0.00099 1.90149 A32 1.91427 0.00003 -0.00028 -0.00096 -0.00126 1.91301 A33 1.92010 -0.00003 -0.00024 -0.00087 -0.00103 1.91906 A34 1.86643 -0.00008 -0.00049 -0.00287 -0.00335 1.86308 A35 1.92802 0.00001 0.00026 0.00144 0.00161 1.92963 A36 1.93355 0.00006 0.00062 0.00231 0.00297 1.93652 A37 1.92013 -0.00006 -0.00018 -0.00063 -0.00072 1.91940 A38 1.90048 0.00001 0.00022 0.00105 0.00125 1.90173 A39 1.91417 0.00005 -0.00043 -0.00123 -0.00168 1.91249 A40 1.92808 0.00002 0.00032 0.00139 0.00162 1.92970 A41 1.93351 0.00006 0.00055 0.00222 0.00280 1.93631 A42 1.86651 -0.00008 -0.00050 -0.00288 -0.00337 1.86314 A43 1.92104 0.00024 -0.00071 -0.00180 -0.00775 1.91330 A44 1.92140 0.00020 -0.00011 -0.00014 -0.00542 1.91598 A45 1.89503 -0.00020 0.00104 0.00175 -0.00163 1.89340 A46 1.89062 0.00031 -0.00034 0.00447 0.00515 1.89578 A47 1.88416 -0.00007 -0.00252 -0.01013 -0.01170 1.87245 A48 1.88944 0.00029 0.00141 0.00663 0.00893 1.89837 A49 1.88591 -0.00021 -0.00043 -0.00650 -0.00586 1.88006 A50 2.01586 -0.00014 0.00090 0.00373 0.00458 2.02044 D1 -1.02495 -0.00004 0.00044 0.00133 0.00158 -1.02336 D2 3.13965 0.00011 0.00069 0.00437 0.00490 -3.13863 D3 0.99889 0.00021 0.00137 0.00495 0.00622 1.00510 D4 2.14846 -0.00033 0.01051 -0.04637 -0.03581 2.11264 D5 0.02987 -0.00018 0.01076 -0.04333 -0.03249 -0.00262 D6 -2.11090 -0.00008 0.01144 -0.04275 -0.03118 -2.14207 D7 0.00008 0.00001 -0.00064 0.00022 -0.00042 -0.00035 D8 -3.10795 -0.00032 0.00970 -0.04942 -0.03994 3.13530 D9 3.10704 0.00034 -0.01161 0.05176 0.04037 -3.13578 D10 -0.00099 0.00001 -0.00128 0.00212 0.00085 -0.00014 D11 -1.26199 0.00005 -0.00051 -0.00728 -0.00784 -1.26983 D12 0.96972 0.00000 0.00095 0.00091 0.00209 0.97181 D13 2.98631 0.00017 0.00150 0.00655 0.00717 2.99348 D14 0.88546 -0.00004 -0.00322 -0.02070 -0.02388 0.86158 D15 3.11716 -0.00009 -0.00176 -0.01250 -0.01395 3.10321 D16 -1.14944 0.00008 -0.00120 -0.00687 -0.00887 -1.15830 D17 3.00657 0.00017 -0.00103 -0.00707 -0.00813 2.99845 D18 -1.04491 0.00012 0.00043 0.00112 0.00180 -1.04311 D19 0.97168 0.00029 0.00099 0.00676 0.00688 0.97857 D20 -0.95074 -0.00016 -0.00135 -0.00615 -0.00751 -0.95824 D21 -3.06609 -0.00016 -0.00178 -0.00814 -0.00985 -3.07594 D22 1.18016 -0.00009 -0.00106 -0.00459 -0.00558 1.17458 D23 1.04628 -0.00017 -0.00046 -0.00269 -0.00335 1.04292 D24 -1.06908 -0.00016 -0.00089 -0.00468 -0.00570 -1.07478 D25 -3.10602 -0.00010 -0.00017 -0.00113 -0.00143 -3.10744 D26 -3.11749 -0.00004 0.00169 0.00759 0.00920 -3.10829 D27 1.05034 -0.00003 0.00127 0.00560 0.00685 1.05719 D28 -0.98660 0.00003 0.00198 0.00915 0.01113 -0.97547 D29 1.02536 0.00003 0.00046 -0.00154 -0.00091 1.02445 D30 -2.14707 0.00031 -0.00903 0.04440 0.03532 -2.11174 D31 -3.14010 -0.00009 -0.00012 -0.00517 -0.00512 3.13796 D32 -0.02934 0.00019 -0.00960 0.04077 0.03111 0.00177 D33 -0.99871 -0.00022 -0.00053 -0.00545 -0.00587 -1.00457 D34 2.11205 0.00007 -0.01001 0.04049 0.03036 2.14242 D35 -0.97246 -0.00006 -0.00074 -0.00219 -0.00315 -0.97561 D36 1.25753 -0.00004 0.00014 0.00629 0.00647 1.26400 D37 -2.99163 -0.00009 -0.00268 -0.00996 -0.01176 -3.00339 D38 -3.11933 0.00002 0.00217 0.01167 0.01354 -3.10579 D39 -0.88934 0.00004 0.00304 0.02015 0.02315 -0.86618 D40 1.14469 0.00000 0.00022 0.00391 0.00493 1.14962 D41 1.04236 -0.00018 -0.00011 -0.00253 -0.00288 1.03948 D42 -3.01083 -0.00016 0.00076 0.00595 0.00673 -3.00410 D43 -0.97681 -0.00021 -0.00206 -0.01030 -0.01149 -0.98830 D44 3.06459 0.00017 0.00174 0.00839 0.01006 3.07465 D45 -1.18168 0.00010 0.00106 0.00491 0.00589 -1.17579 D46 0.94931 0.00017 0.00149 0.00660 0.00809 0.95741 D47 1.06824 0.00019 0.00090 0.00528 0.00633 1.07457 D48 3.10516 0.00011 0.00023 0.00180 0.00216 3.10732 D49 -1.04703 0.00019 0.00066 0.00349 0.00436 -1.04267 D50 -1.05127 0.00004 -0.00114 -0.00525 -0.00637 -1.05764 D51 0.98564 -0.00004 -0.00182 -0.00873 -0.01054 0.97510 D52 3.11664 0.00004 -0.00138 -0.00704 -0.00834 3.10830 D53 0.00190 0.00003 -0.00023 0.00092 0.00068 0.00259 D54 -2.21221 0.00025 -0.00135 -0.00684 -0.00819 -2.22041 D55 2.06588 0.00043 0.00159 0.01039 0.01233 2.07820 D56 2.21808 -0.00024 0.00144 0.00820 0.00963 2.22771 D57 0.00396 -0.00002 0.00033 0.00044 0.00076 0.00472 D58 -2.00113 0.00016 0.00327 0.01767 0.02128 -1.97986 D59 -2.05905 -0.00042 -0.00153 -0.00776 -0.00962 -2.06866 D60 2.01002 -0.00021 -0.00265 -0.01552 -0.01849 1.99153 D61 0.00493 -0.00003 0.00030 0.00171 0.00203 0.00696 D62 -2.07973 0.00013 0.01191 0.08573 0.09766 -1.98208 D63 2.09116 0.00034 0.01187 0.08853 0.10007 2.19123 D64 -0.01775 0.00032 0.01267 0.09069 0.10311 0.08536 D65 2.07358 -0.00016 -0.01179 -0.08696 -0.09882 1.97476 D66 0.00962 -0.00028 -0.01314 -0.09353 -0.10656 -0.09694 D67 -2.09846 -0.00032 -0.01236 -0.09097 -0.10305 -2.20151 D68 0.00095 0.00001 -0.00023 -0.00023 -0.00046 0.00049 D69 2.09969 -0.00001 0.00014 0.00157 0.00167 2.10137 D70 -2.11844 -0.00006 0.00006 0.00027 0.00029 -2.11815 D71 -2.09777 0.00002 -0.00039 -0.00170 -0.00205 -2.09982 D72 0.00098 0.00000 -0.00001 0.00010 0.00008 0.00106 D73 2.06604 -0.00005 -0.00009 -0.00120 -0.00130 2.06473 D74 2.12047 0.00007 -0.00033 -0.00049 -0.00078 2.11969 D75 -2.06397 0.00005 0.00004 0.00130 0.00135 -2.06262 D76 0.00109 0.00000 -0.00004 0.00001 -0.00004 0.00105 D77 -0.02089 0.00048 0.02138 0.15254 0.17363 0.15274 D78 -2.06909 0.00007 0.01932 0.14125 0.16104 -1.90805 D79 2.01959 0.00009 0.02006 0.14030 0.15965 2.17924 D80 0.02427 -0.00050 -0.02115 -0.15141 -0.17258 -0.14831 D81 2.07322 -0.00008 -0.02022 -0.14150 -0.16240 1.91082 D82 -2.01509 -0.00020 -0.01849 -0.13684 -0.15480 -2.16990 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.254467 0.001800 NO RMS Displacement 0.043913 0.001200 NO Predicted change in Energy=-2.347986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095309 0.970987 0.042638 2 6 0 -1.577649 0.839902 -0.013092 3 6 0 -2.445301 3.294221 -0.021951 4 6 0 -3.543597 2.238561 0.037822 5 1 0 -3.689800 0.069049 0.075666 6 1 0 -4.572952 2.566562 0.066053 7 6 0 -1.125602 1.554057 -1.318044 8 1 0 -1.380566 0.979357 -2.224521 9 6 0 -1.643999 3.013504 -1.323730 10 1 0 -2.206008 3.289564 -2.232090 11 1 0 -2.853475 4.322156 -0.027886 12 1 0 -1.249077 -0.216178 -0.010398 13 6 0 -1.512319 3.067117 1.195324 14 1 0 -0.664914 3.778991 1.136974 15 1 0 -2.056585 3.296609 2.126673 16 6 0 -0.997933 1.610825 1.200711 17 1 0 0.108866 1.588674 1.146178 18 1 0 -1.280513 1.096397 2.134428 19 8 0 -0.463295 3.851136 -1.374660 20 8 0 0.317547 1.654142 -1.356414 21 6 0 0.712102 3.034307 -1.269094 22 1 0 1.173092 3.208520 -0.288038 23 1 0 1.343311 3.257056 -2.139219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524330 0.000000 3 C 2.413317 2.603187 0.000000 4 C 1.344518 2.413253 1.524548 0.000000 5 H 1.080742 2.250172 3.458330 2.174762 0.000000 6 H 2.174819 3.458245 2.250363 1.080719 2.649079 7 C 2.463975 1.554755 2.539613 2.855454 3.274567 8 H 2.842609 2.224569 3.368022 3.373795 3.384093 9 C 2.853969 2.539039 1.554193 2.462282 3.848822 10 H 3.367647 3.364466 2.223060 2.836592 4.230733 11 H 3.360624 3.708644 1.106025 2.195895 4.335791 12 H 2.195620 1.106016 3.708636 3.360490 2.458839 13 C 2.868502 2.534763 1.550416 2.480405 3.870849 14 H 3.871600 3.285420 2.178965 3.444980 4.903059 15 H 3.290998 3.292929 2.183504 2.773800 4.158264 16 C 2.479821 1.550391 2.534482 2.868235 3.299840 17 H 3.444717 2.179197 3.285907 3.871859 4.229080 18 H 2.772147 2.183100 3.291980 3.289658 3.331457 19 O 4.151083 3.487575 2.463397 3.752835 5.178606 20 O 3.751217 2.461558 3.479077 4.146549 4.541167 21 C 4.524855 3.411146 3.404719 4.522413 5.475206 22 H 4.830646 3.640401 3.629175 4.826402 5.799679 23 H 5.448666 4.346844 4.340251 5.445981 6.356202 6 7 8 9 10 6 H 0.000000 7 C 3.850340 0.000000 8 H 4.237603 1.103172 0.000000 9 C 3.272617 1.548791 2.240218 0.000000 10 H 3.377369 2.239362 2.453257 1.103259 0.000000 11 H 2.459174 3.508907 4.262508 2.203319 2.518725 12 H 4.335623 2.204294 2.519709 3.508796 4.259326 13 C 3.300498 2.959040 4.008920 2.523063 3.503977 14 H 4.229613 3.345099 4.432806 2.756746 3.736992 15 H 3.333350 3.971057 4.975897 3.486496 4.361329 16 C 3.870613 2.522627 3.503909 2.959344 4.007709 17 H 4.903300 2.756356 3.735142 3.347107 4.434452 18 H 4.156888 3.486117 4.361668 3.970678 4.973229 19 O 4.540382 2.391323 3.132214 1.448545 2.021781 20 O 5.174254 1.447124 2.023001 2.386754 3.132051 21 C 5.471125 2.360232 3.084627 2.356826 3.083486 22 H 5.792626 3.013661 3.903883 3.007772 3.899259 23 H 6.351549 3.109673 3.551717 3.106181 3.550682 11 12 13 14 15 11 H 0.000000 12 H 4.813613 0.000000 13 C 2.206822 3.507575 0.000000 14 H 2.538056 4.197509 1.108272 0.000000 15 H 2.515731 4.190323 1.102861 1.774527 0.000000 16 C 3.507677 2.206308 1.544477 2.194518 2.195454 17 H 4.198310 2.537551 2.194641 2.322996 2.927045 18 H 4.189908 2.514780 2.195311 2.927489 2.333084 19 O 2.783635 4.361388 2.884433 2.520747 3.886568 20 O 4.351857 2.786425 3.443294 3.420117 4.523947 21 C 3.989047 3.999524 3.320012 2.870521 4.389267 22 H 4.185821 4.203871 3.071121 2.394653 4.033534 23 H 4.817175 4.828634 4.394300 3.877992 5.455152 16 17 18 19 20 16 C 0.000000 17 H 1.108363 0.000000 18 H 1.102867 1.774640 0.000000 19 O 3.455050 3.435218 4.535431 0.000000 20 O 2.875979 2.512130 3.879543 2.331700 0.000000 21 C 3.324223 2.878765 4.394312 1.435239 1.438108 22 H 3.079343 2.411110 4.043461 2.066752 2.071105 23 H 4.398481 3.886024 5.460490 2.049708 2.057743 21 22 23 21 C 0.000000 22 H 1.097876 0.000000 23 H 1.097797 1.859624 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.042027 -0.664441 -0.652658 2 6 0 -0.801803 -1.300594 -0.035621 3 6 0 -0.793062 1.302552 -0.024069 4 6 0 -2.037541 0.680058 -0.646982 5 1 0 -2.812945 -1.312448 -1.044800 6 1 0 -2.803951 1.336593 -1.033673 7 6 0 0.411343 -0.773945 -0.853044 8 1 0 0.470601 -1.223458 -1.858735 9 6 0 0.414720 0.774832 -0.847652 10 1 0 0.471252 1.229787 -1.851147 11 1 0 -0.825258 2.407971 -0.041472 12 1 0 -0.841953 -2.405569 -0.061863 13 6 0 -0.678576 0.766498 1.426217 14 1 0 0.257417 1.150272 1.878875 15 1 0 -1.510334 1.161207 2.033413 16 6 0 -0.684192 -0.777953 1.419276 17 1 0 0.248542 -1.172688 1.869455 18 1 0 -1.519521 -1.171832 2.022102 19 8 0 1.658925 1.164229 -0.216297 20 8 0 1.649544 -1.167452 -0.215722 21 6 0 2.337695 -0.002473 0.271542 22 1 0 2.294813 0.000065 1.368578 23 1 0 3.344252 -0.001321 -0.166634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0039045 1.1827337 1.0755104 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0111275905 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000276 -0.001781 0.000610 Ang= -0.22 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) = -0.113066683429 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 0.001817265 0.003690922 -0.001994889 2 6 -0.004811648 0.000351221 0.000279267 3 6 -0.003649398 -0.003380808 0.000386206 4 6 0.003776005 -0.001678691 -0.001816836 5 1 0.000078601 0.002275950 0.000769968 6 1 0.001491989 -0.001714594 0.000793333 7 6 0.002780687 -0.002307752 0.002458281 8 1 -0.001034802 -0.001247174 -0.000825137 9 6 0.000085433 0.004486570 0.001750267 10 1 -0.001659360 0.000322771 -0.000920827 11 1 0.001003658 0.000761180 0.000215619 12 1 0.001262513 0.000050403 0.000121530 13 6 0.000614667 0.000771058 -0.000427333 14 1 -0.001124104 -0.000672774 0.000416033 15 1 0.000197105 -0.000352692 0.000082249 16 6 0.000982735 -0.000207959 -0.000255965 17 1 -0.001326957 -0.000165237 0.000368252 18 1 -0.000043735 0.000401649 0.000113762 19 8 -0.002783446 -0.001965214 -0.001375962 20 8 -0.001063307 0.000909459 -0.001677155 21 6 0.000987424 -0.000148972 0.001560044 22 1 0.001080816 -0.000042269 0.000694830 23 1 0.001337861 -0.000137044 -0.000715537 ------------------------------------------------------------------- Cartesian Forces: Max 0.004811648 RMS 0.001640659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005067109 RMS 0.000911389 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.82D-04 DEPred=-2.35D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 1.4270D+00 1.4734D+00 Trust test= 7.76D-01 RLast= 4.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00444 0.00505 0.00779 0.01100 Eigenvalues --- 0.01256 0.02126 0.02967 0.03272 0.03697 Eigenvalues --- 0.04053 0.04412 0.04555 0.05047 0.05096 Eigenvalues --- 0.05236 0.05244 0.05638 0.06458 0.07008 Eigenvalues --- 0.07784 0.07831 0.07952 0.07972 0.08539 Eigenvalues --- 0.08695 0.09028 0.09669 0.09727 0.10673 Eigenvalues --- 0.11047 0.11925 0.12018 0.12198 0.15997 Eigenvalues --- 0.16182 0.19014 0.22625 0.24936 0.25742 Eigenvalues --- 0.26877 0.27180 0.27582 0.28196 0.29769 Eigenvalues --- 0.30771 0.30895 0.31390 0.31461 0.31514 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31585 Eigenvalues --- 0.32552 0.34474 0.36780 0.37229 0.38651 Eigenvalues --- 0.40502 0.42872 0.70756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.94744638D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66585 0.64088 -0.30673 Iteration 1 RMS(Cart)= 0.02644425 RMS(Int)= 0.00084161 Iteration 2 RMS(Cart)= 0.00103846 RMS(Int)= 0.00020020 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00020020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88057 -0.00346 -0.00243 0.00179 -0.00060 2.87997 R2 2.54077 -0.00507 -0.00057 -0.00134 -0.00181 2.53896 R3 2.04231 -0.00192 -0.00069 -0.00013 -0.00082 2.04148 R4 2.93806 -0.00089 0.00034 -0.00293 -0.00262 2.93544 R5 2.09007 0.00033 0.00021 0.00072 0.00094 2.09100 R6 2.92981 -0.00019 0.00091 -0.00390 -0.00300 2.92681 R7 2.88098 -0.00363 -0.00246 0.00165 -0.00076 2.88022 R8 2.93700 -0.00078 0.00049 -0.00281 -0.00235 2.93465 R9 2.09008 0.00034 0.00021 0.00076 0.00097 2.09105 R10 2.92986 -0.00022 0.00090 -0.00402 -0.00313 2.92673 R11 2.04226 -0.00192 -0.00068 -0.00017 -0.00085 2.04141 R12 2.08469 0.00157 0.00068 0.00147 0.00214 2.08684 R13 2.92679 0.00216 0.00291 -0.00338 -0.00047 2.92632 R14 2.73467 -0.00016 -0.00144 0.00370 0.00227 2.73694 R15 2.08486 0.00168 0.00063 0.00187 0.00250 2.08735 R16 2.73735 -0.00131 -0.00199 0.00397 0.00200 2.73936 R17 2.09433 -0.00131 -0.00082 0.00025 -0.00057 2.09376 R18 2.08411 -0.00010 -0.00008 0.00045 0.00037 2.08447 R19 2.91864 -0.00053 -0.00016 -0.00125 -0.00145 2.91719 R20 2.09450 -0.00134 -0.00084 0.00027 -0.00058 2.09393 R21 2.08412 -0.00008 -0.00011 0.00058 0.00047 2.08459 R22 2.71221 0.00219 -0.00008 0.00591 0.00577 2.71798 R23 2.71763 0.00000 -0.00028 0.00100 0.00066 2.71829 R24 2.07469 0.00107 0.00070 -0.00134 -0.00064 2.07405 R25 2.07454 0.00131 0.00121 -0.00259 -0.00138 2.07316 A1 1.99644 0.00117 0.00070 -0.00057 0.00012 1.99656 A2 2.06806 0.00064 0.00203 0.00109 0.00311 2.07116 A3 2.21868 -0.00182 -0.00304 -0.00046 -0.00351 2.21516 A4 1.85528 -0.00104 -0.00068 -0.00336 -0.00409 1.85119 A5 1.95822 0.00113 0.00350 -0.00404 -0.00050 1.95772 A6 1.87643 -0.00052 0.00088 -0.00239 -0.00151 1.87492 A7 1.93293 -0.00043 -0.00055 0.00093 0.00039 1.93332 A8 1.89652 0.00142 -0.00086 0.00659 0.00576 1.90228 A9 1.94100 -0.00055 -0.00228 0.00227 -0.00005 1.94095 A10 1.85375 -0.00107 -0.00057 -0.00346 -0.00408 1.84967 A11 1.95832 0.00114 0.00350 -0.00407 -0.00053 1.95780 A12 1.87686 -0.00049 0.00096 -0.00299 -0.00203 1.87482 A13 1.93226 -0.00033 -0.00054 0.00138 0.00085 1.93311 A14 1.89748 0.00136 -0.00101 0.00710 0.00613 1.90361 A15 1.94167 -0.00062 -0.00234 0.00203 -0.00034 1.94133 A16 1.99628 0.00108 0.00077 -0.00089 -0.00013 1.99614 A17 2.21882 -0.00177 -0.00310 -0.00018 -0.00330 2.21552 A18 2.06807 0.00069 0.00204 0.00113 0.00314 2.07121 A19 1.96404 -0.00042 -0.00044 -0.00478 -0.00527 1.95878 A20 1.91623 -0.00072 -0.00020 -0.00005 -0.00023 1.91600 A21 1.92194 0.00113 -0.00207 0.01308 0.01124 1.93319 A22 1.99383 0.00039 -0.00135 0.00250 0.00121 1.99503 A23 1.81803 -0.00013 0.00421 -0.01013 -0.00582 1.81222 A24 1.84265 -0.00012 -0.00001 0.00006 -0.00034 1.84232 A25 1.91739 -0.00061 -0.00049 0.00062 0.00014 1.91753 A26 1.96253 -0.00045 -0.00054 -0.00359 -0.00417 1.95836 A27 1.92330 0.00132 -0.00197 0.01296 0.01125 1.93455 A28 1.99250 0.00052 -0.00135 0.00358 0.00230 1.99480 A29 1.84648 -0.00078 -0.00009 -0.00310 -0.00356 1.84292 A30 1.81479 0.00011 0.00463 -0.01022 -0.00551 1.80928 A31 1.90149 0.00014 -0.00025 0.00281 0.00255 1.90403 A32 1.91301 0.00024 0.00023 -0.00093 -0.00070 1.91231 A33 1.91906 -0.00020 0.00018 0.00006 0.00026 1.91932 A34 1.86308 -0.00011 0.00079 -0.00356 -0.00276 1.86032 A35 1.92963 0.00037 -0.00036 0.00340 0.00301 1.93264 A36 1.93652 -0.00042 -0.00057 -0.00181 -0.00236 1.93416 A37 1.91940 -0.00032 0.00012 0.00002 0.00016 1.91956 A38 1.90173 0.00012 -0.00027 0.00261 0.00233 1.90407 A39 1.91249 0.00034 0.00027 -0.00070 -0.00044 1.91205 A40 1.92970 0.00043 -0.00032 0.00312 0.00276 1.93246 A41 1.93631 -0.00043 -0.00056 -0.00161 -0.00215 1.93416 A42 1.86314 -0.00012 0.00078 -0.00346 -0.00267 1.86047 A43 1.91330 0.00136 0.00210 -0.00689 -0.00613 1.90716 A44 1.91598 0.00101 0.00174 -0.00715 -0.00678 1.90920 A45 1.89340 -0.00150 0.00126 -0.00941 -0.00929 1.88411 A46 1.89578 0.00093 -0.00196 0.01129 0.00954 1.90532 A47 1.87245 0.00091 0.00218 -0.00348 -0.00101 1.87145 A48 1.89837 0.00024 -0.00202 0.00797 0.00621 1.90458 A49 1.88006 -0.00012 0.00166 -0.00629 -0.00437 1.87569 A50 2.02044 -0.00057 -0.00092 -0.00114 -0.00208 2.01837 D1 -1.02336 -0.00093 -0.00023 -0.00390 -0.00414 -1.02751 D2 -3.13863 -0.00038 -0.00116 -0.00047 -0.00166 -3.14029 D3 1.00510 -0.00005 -0.00114 0.00089 -0.00026 1.00485 D4 2.11264 -0.00025 0.01916 0.00687 0.02600 2.13864 D5 -0.00262 0.00029 0.01822 0.01030 0.02848 0.02586 D6 -2.14207 0.00062 0.01825 0.01165 0.02988 -2.11219 D7 -0.00035 0.00003 -0.00029 0.00208 0.00179 0.00145 D8 3.13530 0.00075 0.01998 0.01501 0.03509 -3.11280 D9 -3.13578 -0.00072 -0.02144 -0.00979 -0.03131 3.11609 D10 -0.00014 0.00000 -0.00116 0.00314 0.00198 0.00184 D11 -1.26983 -0.00001 0.00227 0.00226 0.00451 -1.26532 D12 0.97181 -0.00041 -0.00005 0.00181 0.00180 0.97361 D13 2.99348 -0.00032 -0.00137 0.00940 0.00780 3.00128 D14 0.86158 0.00046 0.00578 -0.00423 0.00155 0.86313 D15 3.10321 0.00006 0.00346 -0.00468 -0.00116 3.10205 D16 -1.15830 0.00015 0.00214 0.00291 0.00485 -1.15346 D17 2.99845 0.00043 0.00201 0.00357 0.00559 3.00403 D18 -1.04311 0.00004 -0.00031 0.00312 0.00288 -1.04023 D19 0.97857 0.00012 -0.00162 0.01071 0.00888 0.98745 D20 -0.95824 0.00091 0.00158 -0.00246 -0.00089 -0.95913 D21 -3.07594 0.00050 0.00207 -0.00797 -0.00588 -3.08183 D22 1.17458 0.00039 0.00114 -0.00491 -0.00376 1.17082 D23 1.04292 0.00014 0.00081 -0.00431 -0.00357 1.03935 D24 -1.07478 -0.00027 0.00130 -0.00982 -0.00856 -1.08334 D25 -3.10744 -0.00037 0.00036 -0.00676 -0.00644 -3.11388 D26 -3.10829 0.00020 -0.00192 0.00274 0.00077 -3.10752 D27 1.05719 -0.00021 -0.00142 -0.00278 -0.00422 1.05297 D28 -0.97547 -0.00032 -0.00236 0.00028 -0.00210 -0.97757 D29 1.02445 0.00085 0.00062 0.00109 0.00174 1.02619 D30 -2.11174 0.00020 -0.01798 -0.01063 -0.02857 -2.14031 D31 3.13796 0.00042 0.00163 -0.00184 -0.00018 3.13778 D32 0.00177 -0.00023 -0.01697 -0.01356 -0.03049 -0.02872 D33 -1.00457 0.00004 0.00160 -0.00394 -0.00234 -1.00691 D34 2.14242 -0.00060 -0.01700 -0.01566 -0.03264 2.10978 D35 -0.97561 0.00021 0.00055 -0.00393 -0.00343 -0.97904 D36 1.26400 0.00005 -0.00207 -0.00147 -0.00351 1.26049 D37 -3.00339 0.00074 0.00209 -0.00810 -0.00578 -3.00917 D38 -3.10579 -0.00032 -0.00304 0.00238 -0.00072 -3.10651 D39 -0.86618 -0.00048 -0.00566 0.00485 -0.00080 -0.86699 D40 1.14962 0.00021 -0.00150 -0.00178 -0.00307 1.14655 D41 1.03948 -0.00025 0.00089 -0.00575 -0.00494 1.03454 D42 -3.00410 -0.00041 -0.00173 -0.00329 -0.00502 -3.00912 D43 -0.98830 0.00029 0.00243 -0.00992 -0.00729 -0.99559 D44 3.07465 -0.00047 -0.00217 0.00890 0.00671 3.08136 D45 -1.17579 -0.00039 -0.00124 0.00571 0.00444 -1.17135 D46 0.95741 -0.00089 -0.00168 0.00288 0.00121 0.95862 D47 1.07457 0.00034 -0.00150 0.01092 0.00946 1.08403 D48 3.10732 0.00043 -0.00057 0.00773 0.00719 3.11451 D49 -1.04267 -0.00007 -0.00101 0.00490 0.00396 -1.03871 D50 -1.05764 0.00024 0.00135 0.00310 0.00448 -1.05317 D51 0.97510 0.00032 0.00228 -0.00009 0.00221 0.97731 D52 3.10830 -0.00018 0.00184 -0.00291 -0.00102 3.10728 D53 0.00259 0.00009 -0.00039 0.00173 0.00134 0.00393 D54 -2.22041 0.00080 0.00181 0.00322 0.00504 -2.21536 D55 2.07820 0.00089 -0.00303 0.01565 0.01271 2.09092 D56 2.22771 -0.00077 -0.00223 -0.00279 -0.00503 2.22268 D57 0.00472 -0.00006 -0.00003 -0.00130 -0.00133 0.00339 D58 -1.97986 0.00003 -0.00487 0.01113 0.00634 -1.97351 D59 -2.06866 -0.00080 0.00217 -0.01372 -0.01165 -2.08031 D60 1.99153 -0.00009 0.00437 -0.01223 -0.00794 1.98359 D61 0.00696 0.00000 -0.00048 0.00020 -0.00027 0.00668 D62 -1.98208 0.00054 -0.02448 0.08624 0.06179 -1.92028 D63 2.19123 0.00053 -0.02532 0.09102 0.06566 2.25688 D64 0.08536 0.00021 -0.02578 0.09296 0.06718 0.15254 D65 1.97476 -0.00063 0.02495 -0.08748 -0.06253 1.91223 D66 -0.09694 -0.00015 0.02661 -0.09323 -0.06655 -0.16349 D67 -2.20151 -0.00043 0.02597 -0.09101 -0.06495 -2.26646 D68 0.00049 0.00005 -0.00001 0.00022 0.00021 0.00070 D69 2.10137 0.00027 -0.00047 0.00548 0.00500 2.10637 D70 -2.11815 0.00012 -0.00006 0.00215 0.00207 -2.11607 D71 -2.09982 -0.00024 0.00042 -0.00550 -0.00507 -2.10489 D72 0.00106 -0.00002 -0.00004 -0.00024 -0.00028 0.00078 D73 2.06473 -0.00017 0.00037 -0.00357 -0.00321 2.06153 D74 2.11969 -0.00006 0.00003 -0.00210 -0.00205 2.11764 D75 -2.06262 0.00015 -0.00043 0.00316 0.00274 -2.05988 D76 0.00105 0.00000 -0.00002 -0.00017 -0.00019 0.00086 D77 0.15274 0.00019 -0.04339 0.15353 0.11006 0.26280 D78 -1.90805 0.00022 -0.04059 0.14298 0.10258 -1.80547 D79 2.17924 -0.00024 -0.03962 0.13953 0.09976 2.27900 D80 -0.14831 -0.00013 0.04319 -0.15361 -0.11024 -0.25855 D81 1.91082 0.00027 0.04043 -0.14095 -0.10063 1.81019 D82 -2.16990 -0.00035 0.03907 -0.14134 -0.10207 -2.27197 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.152163 0.001800 NO RMS Displacement 0.026548 0.001200 NO Predicted change in Energy=-2.389330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087906 0.974079 0.041048 2 6 0 -1.570788 0.843406 -0.021384 3 6 0 -2.439044 3.296168 -0.029950 4 6 0 -3.536389 2.240572 0.037671 5 1 0 -3.683315 0.074987 0.105748 6 1 0 -4.564769 2.565295 0.100673 7 6 0 -1.131813 1.552547 -1.331872 8 1 0 -1.399571 0.970843 -2.231549 9 6 0 -1.651740 3.011185 -1.337848 10 1 0 -2.227725 3.284634 -2.239826 11 1 0 -2.848250 4.324249 -0.034611 12 1 0 -1.242229 -0.213194 -0.017951 13 6 0 -1.503246 3.070528 1.183323 14 1 0 -0.658356 3.785094 1.127185 15 1 0 -2.046409 3.297742 2.116103 16 6 0 -0.988612 1.615135 1.188696 17 1 0 0.117919 1.590354 1.136092 18 1 0 -1.271155 1.102817 2.123879 19 8 0 -0.469462 3.845905 -1.420417 20 8 0 0.311230 1.654246 -1.402072 21 6 0 0.701339 3.029600 -1.242782 22 1 0 1.092899 3.177091 -0.228131 23 1 0 1.393415 3.272234 -2.058697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524015 0.000000 3 C 2.412087 2.601920 0.000000 4 C 1.343560 2.412291 1.524147 0.000000 5 H 1.080307 2.251532 3.455812 2.171631 0.000000 6 H 2.171784 3.455969 2.251654 1.080268 2.641708 7 C 2.458828 1.553370 2.538517 2.851493 3.280258 8 H 2.831109 2.220447 3.366702 3.365644 3.388362 9 C 2.848461 2.537499 1.552952 2.457193 3.851302 10 H 3.358715 3.363428 2.219987 2.826599 4.233473 11 H 3.359584 3.707878 1.106536 2.195558 4.332813 12 H 2.195364 1.106511 3.707848 3.359648 2.461148 13 C 2.865491 2.532973 1.548761 2.476897 3.858385 14 H 3.870945 3.287137 2.179188 3.443206 4.894753 15 H 3.284811 3.289200 2.181676 2.767225 4.136078 16 C 2.476910 1.548802 2.532730 2.864821 3.287287 17 H 3.443288 2.179315 3.287479 3.870824 4.219872 18 H 2.766829 2.181565 3.288424 3.282992 3.308746 19 O 4.152050 3.490733 2.472825 3.756216 5.184386 20 O 3.754910 2.470983 3.484629 4.149797 4.552359 21 C 4.497974 3.381393 3.376985 4.496718 5.456506 22 H 4.733377 3.547402 3.539502 4.730542 5.704975 23 H 5.456436 4.340087 4.336373 5.455461 6.378119 6 7 8 9 10 6 H 0.000000 7 C 3.855260 0.000000 8 H 4.242642 1.104306 0.000000 9 C 3.279314 1.548543 2.241715 0.000000 10 H 3.384843 2.241769 2.457547 1.104580 0.000000 11 H 2.461434 3.508757 4.262692 2.203225 2.515715 12 H 4.332822 2.203729 2.515296 3.508055 4.259429 13 C 3.286383 2.961154 4.010084 2.526237 3.505518 14 H 4.219206 3.354906 4.444154 2.768056 3.748352 15 H 3.307654 3.971237 4.973423 3.488217 4.359721 16 C 3.856876 2.525408 3.504579 2.961776 4.009662 17 H 4.893891 2.766606 3.745341 3.357206 4.446285 18 H 4.132807 3.487676 4.359318 3.971179 4.971646 19 O 4.552496 2.388732 3.128741 1.449606 2.019392 20 O 5.183013 1.448325 2.020375 2.387187 3.131500 21 C 5.454571 2.355859 3.103219 2.355071 3.104603 22 H 5.700141 2.967614 3.885052 2.965138 3.883945 23 H 6.376723 3.140442 3.623128 3.140182 3.625688 11 12 13 14 15 11 H 0.000000 12 H 4.813313 0.000000 13 C 2.205497 3.506283 0.000000 14 H 2.536947 4.199828 1.107969 0.000000 15 H 2.514407 4.186594 1.103056 1.772615 0.000000 16 C 3.506285 2.205245 1.543711 2.195808 2.193213 17 H 4.200344 2.536652 2.195750 2.327996 2.925732 18 H 4.186160 2.513992 2.193262 2.926351 2.327826 19 O 2.794263 4.363527 2.906782 2.555320 3.910783 20 O 4.356740 2.795775 3.461566 3.446411 4.542807 21 C 3.966785 3.974089 3.278391 2.834834 4.347888 22 H 4.109267 4.122018 2.956945 2.296397 3.919852 23 H 4.816159 4.822808 4.352243 3.823956 5.409436 16 17 18 19 20 16 C 0.000000 17 H 1.108058 0.000000 18 H 1.103117 1.772834 0.000000 19 O 3.471790 3.459519 4.552942 0.000000 20 O 2.898827 2.546317 3.903889 2.326626 0.000000 21 C 3.281574 2.840924 4.351739 1.438292 1.438456 22 H 2.963072 2.308555 3.927253 2.076013 2.075621 23 H 4.354951 3.829137 5.412970 2.051051 2.054305 21 22 23 21 C 0.000000 22 H 1.097538 0.000000 23 H 1.097068 1.857508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.035037 -0.665655 -0.653799 2 6 0 -0.795107 -1.300359 -0.035458 3 6 0 -0.789745 1.301526 -0.023237 4 6 0 -2.032907 0.677884 -0.646648 5 1 0 -2.818400 -1.311391 -1.023163 6 1 0 -2.814650 1.330268 -1.007553 7 6 0 0.413046 -0.772666 -0.856959 8 1 0 0.462931 -1.224092 -1.863546 9 6 0 0.413721 0.775870 -0.852102 10 1 0 0.460609 1.233444 -1.856355 11 1 0 -0.824203 2.407402 -0.039791 12 1 0 -0.834680 -2.405849 -0.061777 13 6 0 -0.678948 0.765512 1.425581 14 1 0 0.251577 1.153289 1.885306 15 1 0 -1.515184 1.156776 2.029199 16 6 0 -0.682734 -0.778178 1.418326 17 1 0 0.245642 -1.174677 1.875159 18 1 0 -1.521459 -1.171012 2.017566 19 8 0 1.669629 1.163030 -0.240417 20 8 0 1.663612 -1.163588 -0.239780 21 6 0 2.307558 -0.001684 0.312008 22 1 0 2.176686 -0.001499 1.401715 23 1 0 3.346124 -0.001697 -0.041459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999901 1.1849923 1.0797739 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1599794258 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000133 0.001154 -0.000452 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113378010251 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 0.001702128 0.002525704 0.000195695 2 6 -0.004941960 -0.000666283 -0.000605616 3 6 -0.004387841 -0.002673814 -0.000527466 4 6 0.002967637 -0.000874565 0.000250953 5 1 0.000144807 0.001792774 -0.000366586 6 1 0.001228912 -0.001317769 -0.000430983 7 6 0.003507328 -0.003217049 0.001296952 8 1 -0.000776128 -0.000850451 -0.000713123 9 6 0.000985221 0.005529358 0.000666931 10 1 -0.001173330 0.000093288 -0.000640850 11 1 0.001114375 0.000667781 0.000126049 12 1 0.001276114 0.000174322 0.000092343 13 6 0.000961082 0.001163264 0.000212922 14 1 -0.001041796 -0.000684741 0.000320355 15 1 0.000115337 -0.000219225 0.000210378 16 6 0.001481128 -0.000316778 0.000343861 17 1 -0.001268771 -0.000131845 0.000298262 18 1 -0.000027626 0.000269535 0.000196831 19 8 -0.001610070 -0.003304318 -0.000534353 20 8 -0.002211852 0.001391819 -0.000995451 21 6 0.000154579 0.000307241 0.000622266 22 1 0.000659211 0.000192673 0.000831988 23 1 0.001141516 0.000149079 -0.000851358 ------------------------------------------------------------------- Cartesian Forces: Max 0.005529358 RMS 0.001590964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003275633 RMS 0.000745721 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -3.11D-04 DEPred=-2.39D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 2.4000D+00 9.5019D-01 Trust test= 1.30D+00 RLast= 3.17D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00446 0.00505 0.00781 0.01107 Eigenvalues --- 0.01499 0.02072 0.02654 0.03264 0.03697 Eigenvalues --- 0.04054 0.04411 0.04593 0.05047 0.05085 Eigenvalues --- 0.05263 0.05273 0.05603 0.06451 0.07001 Eigenvalues --- 0.07777 0.07792 0.07954 0.07956 0.08524 Eigenvalues --- 0.08612 0.08951 0.09549 0.09795 0.10555 Eigenvalues --- 0.10925 0.11775 0.11915 0.12146 0.15957 Eigenvalues --- 0.16269 0.18968 0.21229 0.24868 0.25751 Eigenvalues --- 0.27089 0.27169 0.27312 0.27589 0.29817 Eigenvalues --- 0.30718 0.31145 0.31241 0.31461 0.31510 Eigenvalues --- 0.31581 0.31581 0.31582 0.31582 0.31610 Eigenvalues --- 0.32517 0.33567 0.34975 0.37230 0.37363 Eigenvalues --- 0.38711 0.41176 0.60577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.79311790D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29045 -0.61854 -0.53267 0.86076 Iteration 1 RMS(Cart)= 0.01373623 RMS(Int)= 0.00108922 Iteration 2 RMS(Cart)= 0.00012443 RMS(Int)= 0.00108487 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87997 -0.00282 -0.00917 0.00036 -0.00905 2.87092 R2 2.53896 -0.00328 -0.00731 0.00423 -0.00365 2.53531 R3 2.04148 -0.00159 -0.00323 -0.00057 -0.00381 2.03768 R4 2.93544 -0.00006 -0.00195 0.00281 0.00096 2.93641 R5 2.09100 0.00021 0.00033 0.00098 0.00131 2.09232 R6 2.92681 0.00068 0.00071 0.00239 0.00317 2.92998 R7 2.88022 -0.00287 -0.00953 0.00085 -0.00891 2.87131 R8 2.93465 0.00000 -0.00127 0.00227 0.00113 2.93579 R9 2.09105 0.00021 0.00034 0.00093 0.00128 2.09233 R10 2.92673 0.00066 0.00052 0.00265 0.00325 2.92998 R11 2.04141 -0.00159 -0.00322 -0.00056 -0.00378 2.03763 R12 2.08684 0.00122 0.00295 0.00159 0.00454 2.09138 R13 2.92632 0.00236 0.00947 0.00327 0.01271 2.93903 R14 2.73694 -0.00111 -0.00267 -0.00203 -0.00484 2.73209 R15 2.08735 0.00116 0.00310 0.00107 0.00417 2.09152 R16 2.73936 -0.00189 -0.00480 -0.00192 -0.00679 2.73257 R17 2.09376 -0.00125 -0.00338 -0.00114 -0.00451 2.08924 R18 2.08447 0.00008 -0.00042 0.00109 0.00067 2.08514 R19 2.91719 0.00021 -0.00166 0.00247 0.00101 2.91820 R20 2.09393 -0.00128 -0.00345 -0.00116 -0.00461 2.08932 R21 2.08459 0.00005 -0.00042 0.00093 0.00051 2.08510 R22 2.71798 0.00029 0.00620 -0.00722 -0.00069 2.71728 R23 2.71829 0.00006 -0.00036 0.00024 0.00019 2.71848 R24 2.07405 0.00103 0.00301 -0.00032 0.00269 2.07673 R25 2.07316 0.00139 0.00425 -0.00019 0.00407 2.07723 A1 1.99656 0.00096 0.00347 -0.00049 0.00303 1.99959 A2 2.07116 0.00040 0.00377 0.00432 0.00796 2.07912 A3 2.21516 -0.00137 -0.00709 -0.00372 -0.01093 2.20423 A4 1.85119 -0.00071 -0.00321 -0.00180 -0.00469 1.84650 A5 1.95772 0.00108 0.01091 0.00381 0.01442 1.97214 A6 1.87492 -0.00061 0.00050 -0.00184 -0.00126 1.87366 A7 1.93332 -0.00046 -0.00285 -0.00131 -0.00411 1.92921 A8 1.90228 0.00117 -0.00072 0.00452 0.00356 1.90583 A9 1.94095 -0.00047 -0.00484 -0.00322 -0.00778 1.93317 A10 1.84967 -0.00071 -0.00277 -0.00214 -0.00457 1.84510 A11 1.95780 0.00110 0.01093 0.00396 0.01460 1.97239 A12 1.87482 -0.00060 0.00009 -0.00063 -0.00047 1.87435 A13 1.93311 -0.00045 -0.00222 -0.00213 -0.00429 1.92882 A14 1.90361 0.00115 -0.00088 0.00404 0.00293 1.90655 A15 1.94133 -0.00048 -0.00536 -0.00293 -0.00803 1.93330 A16 1.99614 0.00094 0.00342 -0.00012 0.00336 1.99950 A17 2.21552 -0.00137 -0.00711 -0.00396 -0.01119 2.20432 A18 2.07121 0.00043 0.00382 0.00428 0.00796 2.07917 A19 1.95878 -0.00033 -0.00408 -0.00210 -0.00586 1.95291 A20 1.91600 -0.00053 -0.00094 0.00029 -0.00069 1.91531 A21 1.93319 0.00126 -0.00154 0.01078 0.00797 1.94115 A22 1.99503 0.00031 -0.00219 -0.00038 -0.00304 1.99199 A23 1.81222 -0.00003 0.00913 -0.00304 0.00562 1.81784 A24 1.84232 -0.00058 0.00031 -0.00521 -0.00292 1.83939 A25 1.91753 -0.00055 -0.00105 -0.00096 -0.00212 1.91540 A26 1.95836 -0.00036 -0.00325 -0.00342 -0.00638 1.95198 A27 1.93455 0.00131 -0.00113 0.01052 0.00813 1.94267 A28 1.99480 0.00035 -0.00111 -0.00123 -0.00276 1.99204 A29 1.84292 -0.00073 -0.00387 -0.00136 -0.00317 1.83975 A30 1.80928 0.00008 0.01085 -0.00276 0.00760 1.81687 A31 1.90403 0.00010 0.00020 0.00175 0.00198 1.90601 A32 1.91231 0.00024 0.00074 -0.00005 0.00073 1.91304 A33 1.91932 -0.00021 0.00087 -0.00014 0.00063 1.91995 A34 1.86032 -0.00010 0.00123 -0.00212 -0.00090 1.85941 A35 1.93264 0.00026 -0.00016 0.00197 0.00194 1.93458 A36 1.93416 -0.00028 -0.00284 -0.00142 -0.00434 1.92982 A37 1.91956 -0.00026 0.00062 -0.00025 0.00026 1.91982 A38 1.90407 0.00010 -0.00017 0.00219 0.00205 1.90612 A39 1.91205 0.00027 0.00124 -0.00053 0.00074 1.91279 A40 1.93246 0.00029 -0.00034 0.00252 0.00231 1.93478 A41 1.93416 -0.00027 -0.00259 -0.00178 -0.00444 1.92972 A42 1.86047 -0.00011 0.00129 -0.00215 -0.00087 1.85959 A43 1.90716 0.00154 0.00212 -0.00072 0.00877 1.91594 A44 1.90920 0.00115 0.00002 -0.00020 0.00713 1.91633 A45 1.88411 -0.00137 -0.00417 -0.00594 -0.00380 1.88031 A46 1.90532 0.00042 0.00174 0.00043 0.00070 1.90602 A47 1.87145 0.00060 0.00839 -0.00322 0.00382 1.87527 A48 1.90458 0.00037 -0.00383 0.00658 0.00148 1.90606 A49 1.87569 0.00017 0.00148 0.00105 0.00103 1.87672 A50 2.01837 -0.00031 -0.00383 0.00040 -0.00338 2.01499 D1 -1.02751 -0.00059 -0.00257 0.00212 -0.00028 -1.02779 D2 -3.14029 -0.00019 -0.00342 0.00268 -0.00057 -3.14086 D3 1.00485 0.00013 -0.00475 0.00556 0.00091 1.00575 D4 2.13864 -0.00056 -0.00089 -0.00198 -0.00275 2.13590 D5 0.02586 -0.00016 -0.00174 -0.00142 -0.00303 0.02282 D6 -2.11219 0.00016 -0.00307 0.00146 -0.00156 -2.11375 D7 0.00145 0.00000 0.00188 -0.00601 -0.00414 -0.00269 D8 -3.11280 -0.00001 0.00467 -0.01471 -0.01031 -3.12311 D9 3.11609 0.00000 -0.00004 -0.00137 -0.00113 3.11496 D10 0.00184 -0.00001 0.00275 -0.01006 -0.00730 -0.00546 D11 -1.26532 -0.00014 0.00487 0.00581 0.01078 -1.25454 D12 0.97361 -0.00041 -0.00198 0.00390 0.00166 0.97527 D13 3.00128 -0.00069 -0.00297 0.00405 0.00236 3.00364 D14 0.86313 0.00046 0.01446 0.00855 0.02299 0.88611 D15 3.10205 0.00019 0.00762 0.00664 0.01387 3.11593 D16 -1.15346 -0.00009 0.00662 0.00679 0.01457 -1.13889 D17 3.00403 0.00037 0.00627 0.00670 0.01297 3.01700 D18 -1.04023 0.00009 -0.00058 0.00480 0.00385 -1.03637 D19 0.98745 -0.00019 -0.00157 0.00494 0.00455 0.99200 D20 -0.95913 0.00063 0.00480 -0.00087 0.00396 -0.95518 D21 -3.08183 0.00038 0.00494 -0.00523 -0.00039 -3.08222 D22 1.17082 0.00030 0.00278 -0.00359 -0.00092 1.16990 D23 1.03935 0.00008 0.00095 -0.00166 -0.00041 1.03894 D24 -1.08334 -0.00017 0.00108 -0.00603 -0.00476 -1.08810 D25 -3.11388 -0.00025 -0.00107 -0.00439 -0.00529 -3.11917 D26 -3.10752 -0.00001 -0.00604 -0.00235 -0.00823 -3.11575 D27 1.05297 -0.00027 -0.00591 -0.00671 -0.01257 1.04040 D28 -0.97757 -0.00034 -0.00806 -0.00507 -0.01311 -0.99067 D29 1.02619 0.00059 -0.00008 0.00613 0.00589 1.03208 D30 -2.14031 0.00057 -0.00255 0.01391 0.01126 -2.12905 D31 3.13778 0.00022 0.00185 0.00443 0.00610 -3.13930 D32 -0.02872 0.00020 -0.00062 0.01222 0.01147 -0.01725 D33 -1.00691 -0.00010 0.00226 0.00283 0.00498 -1.00193 D34 2.10978 -0.00012 -0.00022 0.01062 0.01035 2.12013 D35 -0.97904 0.00039 0.00145 0.00027 0.00197 -0.97707 D36 1.26049 0.00013 -0.00340 -0.00482 -0.00831 1.25217 D37 -3.00917 0.00084 0.00733 -0.00371 0.00233 -3.00684 D38 -3.10651 -0.00025 -0.00882 -0.00198 -0.01042 -3.11693 D39 -0.86699 -0.00050 -0.01367 -0.00708 -0.02070 -0.88769 D40 1.14655 0.00021 -0.00293 -0.00596 -0.01006 1.13649 D41 1.03454 -0.00012 -0.00027 0.00037 0.00046 1.03500 D42 -3.00912 -0.00038 -0.00512 -0.00472 -0.00983 -3.01895 D43 -0.99559 0.00033 0.00562 -0.00361 0.00081 -0.99477 D44 3.08136 -0.00038 -0.00469 0.00527 0.00068 3.08204 D45 -1.17135 -0.00031 -0.00268 0.00369 0.00113 -1.17022 D46 0.95862 -0.00063 -0.00517 0.00180 -0.00339 0.95523 D47 1.08403 0.00018 -0.00106 0.00607 0.00481 1.08884 D48 3.11451 0.00025 0.00095 0.00449 0.00526 3.11977 D49 -1.03871 -0.00007 -0.00155 0.00260 0.00073 -1.03797 D50 -1.05317 0.00028 0.00557 0.00792 0.01345 -1.03972 D51 0.97731 0.00035 0.00759 0.00635 0.01390 0.99121 D52 3.10728 0.00003 0.00509 0.00445 0.00937 3.11665 D53 0.00393 0.00000 0.00061 -0.00376 -0.00314 0.00079 D54 -2.21536 0.00067 0.00674 0.00266 0.00940 -2.20597 D55 2.09092 0.00084 -0.00341 0.00743 0.00356 2.09448 D56 2.22268 -0.00065 -0.00739 -0.00666 -0.01401 2.20867 D57 0.00339 0.00002 -0.00126 -0.00023 -0.00147 0.00192 D58 -1.97351 0.00019 -0.01142 0.00454 -0.00731 -1.98082 D59 -2.08031 -0.00089 0.00271 -0.01371 -0.01054 -2.09085 D60 1.98359 -0.00022 0.00885 -0.00728 0.00200 1.98558 D61 0.00668 -0.00005 -0.00131 -0.00251 -0.00384 0.00284 D62 -1.92028 0.00042 -0.03697 0.02605 -0.01071 -1.93100 D63 2.25688 0.00019 -0.03656 0.02481 -0.01120 2.24569 D64 0.15254 0.00012 -0.03865 0.02901 -0.00907 0.14348 D65 1.91223 -0.00045 0.03691 -0.02166 0.01514 1.92737 D66 -0.16349 -0.00005 0.04087 -0.02528 0.01526 -0.14823 D67 -2.26646 -0.00016 0.03869 -0.02200 0.01626 -2.25020 D68 0.00070 0.00001 0.00066 -0.00194 -0.00128 -0.00058 D69 2.10637 0.00015 0.00064 0.00226 0.00296 2.10932 D70 -2.11607 0.00002 0.00040 0.00006 0.00053 -2.11555 D71 -2.10489 -0.00015 -0.00006 -0.00531 -0.00543 -2.11031 D72 0.00078 -0.00001 -0.00008 -0.00111 -0.00119 -0.00041 D73 2.06153 -0.00014 -0.00032 -0.00331 -0.00362 2.05791 D74 2.11764 -0.00001 0.00030 -0.00302 -0.00279 2.11485 D75 -2.05988 0.00013 0.00028 0.00118 0.00145 -2.05843 D76 0.00086 0.00000 0.00004 -0.00102 -0.00099 -0.00012 D77 0.26280 -0.00004 -0.06605 0.04360 -0.02194 0.24086 D78 -1.80547 0.00007 -0.06016 0.03889 -0.02192 -1.82740 D79 2.27900 -0.00021 -0.06194 0.04023 -0.02070 2.25830 D80 -0.25855 0.00008 0.06522 -0.04558 0.01958 -0.23898 D81 1.81019 0.00001 0.06288 -0.04479 0.01906 1.82926 D82 -2.27197 -0.00002 0.05666 -0.03938 0.01651 -2.25546 Item Value Threshold Converged? Maximum Force 0.003276 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.072933 0.001800 NO RMS Displacement 0.013729 0.001200 NO Predicted change in Energy=-1.975812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.082530 0.976324 0.036499 2 6 0 -1.570149 0.842400 -0.016513 3 6 0 -2.440776 3.297489 -0.024966 4 6 0 -3.531125 2.240718 0.030238 5 1 0 -3.686584 0.085056 0.095459 6 1 0 -4.562216 2.552452 0.078500 7 6 0 -1.128351 1.551603 -1.326624 8 1 0 -1.407280 0.969208 -2.225411 9 6 0 -1.648833 3.017184 -1.331786 10 1 0 -2.232291 3.287059 -2.232742 11 1 0 -2.839038 4.330592 -0.026665 12 1 0 -1.228723 -0.210833 -0.010859 13 6 0 -1.511284 3.068550 1.194715 14 1 0 -0.669964 3.784450 1.150286 15 1 0 -2.061347 3.287749 2.125789 16 6 0 -0.994740 1.613267 1.199485 17 1 0 0.109765 1.587508 1.157070 18 1 0 -1.285377 1.101894 2.133021 19 8 0 -0.466074 3.844682 -1.417149 20 8 0 0.311513 1.655518 -1.405476 21 6 0 0.709279 3.030689 -1.263561 22 1 0 1.126772 3.184471 -0.258691 23 1 0 1.385376 3.267486 -2.097292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519224 0.000000 3 C 2.409032 2.604903 0.000000 4 C 1.341630 2.408921 1.519432 0.000000 5 H 1.078293 2.250645 3.447647 2.162245 0.000000 6 H 2.162271 3.447574 2.250843 1.078266 2.618218 7 C 2.451095 1.553880 2.542615 2.844165 3.273780 8 H 2.814739 2.218521 3.366150 3.348942 3.370963 9 C 2.844786 2.542798 1.553552 2.449700 3.845366 10 H 3.348411 3.365480 2.217622 2.811205 4.217619 11 H 3.363688 3.711827 1.107212 2.202225 4.331031 12 H 2.201859 1.107206 3.711818 3.363457 2.477889 13 C 2.861414 2.535011 1.550480 2.474079 3.852471 14 H 3.866079 3.290503 2.180395 3.438583 4.888576 15 H 3.278816 3.287927 2.183989 2.765475 4.125637 16 C 2.473277 1.550478 2.535134 2.862531 3.286386 17 H 3.438018 2.180503 3.290364 3.866847 4.218607 18 H 2.764223 2.183787 3.288235 3.280548 3.309292 19 O 4.145651 3.492057 2.477306 3.749956 5.176337 20 O 3.749684 2.476093 3.489552 4.143622 4.550159 21 C 4.504264 3.396988 3.395312 4.503220 5.463269 22 H 4.762486 3.580130 3.576981 4.761318 5.735869 23 H 5.455701 4.352678 4.351422 5.454596 6.376582 6 7 8 9 10 6 H 0.000000 7 C 3.842850 0.000000 8 H 4.215245 1.106708 0.000000 9 C 3.269967 1.555267 2.247470 0.000000 10 H 3.363039 2.247563 2.460311 1.106786 0.000000 11 H 2.478343 3.512709 4.264190 2.201129 2.514732 12 H 4.330809 2.201702 2.515675 3.513038 4.263702 13 C 3.289450 2.967308 4.014388 2.530764 3.509282 14 H 4.220920 3.366126 4.456966 2.776250 3.759407 15 H 3.314574 3.975404 4.973568 3.492592 4.361882 16 C 3.855589 2.530391 3.509261 2.967517 4.014137 17 H 4.890995 2.775419 3.758310 3.366161 4.456963 18 H 4.130720 3.492282 4.362154 3.975591 4.973075 19 O 4.548100 2.388518 3.131694 1.446015 2.023774 20 O 5.172999 1.445762 2.024244 2.387996 3.133247 21 C 5.460632 2.359779 3.107198 2.359137 3.107712 22 H 5.733911 2.981999 3.898306 2.980520 3.897526 23 H 6.373319 3.139587 3.619035 3.139279 3.620255 11 12 13 14 15 11 H 0.000000 12 H 4.818496 0.000000 13 C 2.201693 3.505367 0.000000 14 H 2.527522 4.197947 1.105580 0.000000 15 H 2.515031 4.183133 1.103411 1.770385 0.000000 16 C 3.505529 2.201595 1.544244 2.195891 2.190794 17 H 4.197758 2.527773 2.196065 2.331218 2.922834 18 H 4.183611 2.514494 2.190705 2.922432 2.319514 19 O 2.792941 4.359643 2.918336 2.576223 3.925237 20 O 4.356962 2.792947 3.475665 3.468079 4.556806 21 C 3.976206 3.979017 3.312923 2.880473 4.385219 22 H 4.134620 4.139791 3.014161 2.360816 3.982526 23 H 4.823211 4.825497 4.389479 3.877942 5.451121 16 17 18 19 20 16 C 0.000000 17 H 1.105618 0.000000 18 H 1.103386 1.770515 0.000000 19 O 3.479293 3.471747 4.560466 0.000000 20 O 2.914431 2.571375 3.921418 2.323191 0.000000 21 C 3.313512 2.881257 4.385849 1.437925 1.438559 22 H 3.015919 2.364100 3.984454 2.077273 2.077850 23 H 4.389776 3.878193 5.451445 2.055143 2.056752 21 22 23 21 C 0.000000 22 H 1.098960 0.000000 23 H 1.099221 1.858554 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024619 -0.667553 -0.664858 2 6 0 -0.796850 -1.302056 -0.033961 3 6 0 -0.794395 1.302835 -0.026458 4 6 0 -2.022589 0.674073 -0.662753 5 1 0 -2.807768 -1.304033 -1.044709 6 1 0 -2.801654 1.314177 -1.044829 7 6 0 0.417171 -0.775846 -0.848700 8 1 0 0.462474 -1.225739 -1.858822 9 6 0 0.418075 0.779416 -0.844672 10 1 0 0.461968 1.234563 -1.852586 11 1 0 -0.820445 2.409695 -0.036447 12 1 0 -0.825210 -2.408779 -0.050257 13 6 0 -0.699708 0.768170 1.425835 14 1 0 0.220002 1.159624 1.898278 15 1 0 -1.546278 1.154679 2.018665 16 6 0 -0.700660 -0.776067 1.421396 17 1 0 0.218720 -1.171582 1.891184 18 1 0 -1.547647 -1.164826 2.012107 19 8 0 1.670406 1.161344 -0.230866 20 8 0 1.667213 -1.161844 -0.233373 21 6 0 2.322548 -0.001339 0.308122 22 1 0 2.214231 -0.002247 1.401731 23 1 0 3.356823 -0.001328 -0.064114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9980965 1.1812650 1.0771010 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 388.9345217293 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000642 0.002585 -0.000296 Ang= 0.31 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) = -0.113578549674 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 0.000831359 -0.000228191 0.000259320 2 6 -0.001067848 -0.000061725 -0.000111631 3 6 -0.000953829 -0.000661321 -0.000192860 4 6 0.000533079 0.000779921 0.000282868 5 1 0.000028159 0.000093305 -0.000302600 6 1 0.000094072 -0.000048127 -0.000079881 7 6 0.001400450 -0.000120900 0.000468973 8 1 0.000020303 -0.000022202 0.000070441 9 6 0.001018415 0.001100867 0.000196911 10 1 0.000019138 0.000008766 0.000026154 11 1 0.000204277 -0.000027347 0.000056063 12 1 0.000171444 0.000163723 -0.000003574 13 6 0.000388733 0.000175717 -0.000139187 14 1 -0.000211295 -0.000205724 -0.000072261 15 1 -0.000049813 -0.000004104 -0.000039763 16 6 0.000402544 0.000120232 -0.000078426 17 1 -0.000313618 0.000036098 -0.000076272 18 1 -0.000018439 -0.000030989 -0.000009283 19 8 -0.001095604 -0.000826019 -0.000604529 20 8 -0.000944777 0.000210321 -0.000732465 21 6 -0.000660281 -0.000351953 0.001100978 22 1 0.000038595 -0.000051932 0.000187794 23 1 0.000164938 -0.000048414 -0.000206769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400450 RMS 0.000469772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001496496 RMS 0.000214968 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.01D-04 DEPred=-1.98D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 2.4000D+00 2.9872D-01 Trust test= 1.01D+00 RLast= 9.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00447 0.00505 0.00780 0.01108 Eigenvalues --- 0.01692 0.02065 0.02701 0.03271 0.03681 Eigenvalues --- 0.04086 0.04424 0.04533 0.05048 0.05116 Eigenvalues --- 0.05233 0.05239 0.05564 0.06499 0.06951 Eigenvalues --- 0.07774 0.07795 0.07958 0.07972 0.08517 Eigenvalues --- 0.08583 0.08977 0.09629 0.10068 0.10577 Eigenvalues --- 0.10655 0.11751 0.11898 0.12119 0.15971 Eigenvalues --- 0.16298 0.18987 0.21110 0.24558 0.25774 Eigenvalues --- 0.26611 0.27182 0.27562 0.27783 0.29696 Eigenvalues --- 0.30310 0.31039 0.31186 0.31461 0.31529 Eigenvalues --- 0.31555 0.31581 0.31582 0.31582 0.31592 Eigenvalues --- 0.32012 0.33133 0.34605 0.37230 0.37282 Eigenvalues --- 0.38694 0.42881 0.63643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.41601336D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04471 0.77654 -0.51979 -0.92908 0.62763 Iteration 1 RMS(Cart)= 0.03706265 RMS(Int)= 0.00174942 Iteration 2 RMS(Cart)= 0.00198480 RMS(Int)= 0.00078390 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00078389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87092 -0.00074 -0.00070 -0.00128 -0.00181 2.86911 R2 2.53531 0.00029 -0.00302 0.00357 0.00097 2.53629 R3 2.03768 -0.00011 -0.00092 -0.00022 -0.00114 2.03654 R4 2.93641 -0.00036 -0.00288 0.00149 -0.00149 2.93492 R5 2.09232 -0.00010 0.00059 -0.00014 0.00045 2.09277 R6 2.92998 -0.00010 -0.00293 0.00216 -0.00083 2.92915 R7 2.87131 -0.00084 -0.00088 -0.00119 -0.00189 2.86942 R8 2.93579 -0.00025 -0.00264 0.00162 -0.00110 2.93469 R9 2.09233 -0.00010 0.00062 -0.00016 0.00046 2.09278 R10 2.92998 -0.00013 -0.00307 0.00205 -0.00107 2.92891 R11 2.03763 -0.00011 -0.00095 -0.00020 -0.00116 2.03647 R12 2.09138 -0.00005 0.00185 0.00008 0.00193 2.09331 R13 2.93903 0.00011 -0.00041 0.00338 0.00300 2.94203 R14 2.73209 -0.00127 0.00237 -0.00499 -0.00261 2.72949 R15 2.09152 -0.00003 0.00220 -0.00036 0.00184 2.09336 R16 2.73257 -0.00150 0.00211 -0.00515 -0.00290 2.72967 R17 2.08924 -0.00029 -0.00066 -0.00141 -0.00207 2.08717 R18 2.08514 -0.00001 0.00027 0.00069 0.00096 2.08610 R19 2.91820 -0.00010 -0.00132 0.00149 0.00001 2.91821 R20 2.08932 -0.00031 -0.00066 -0.00148 -0.00214 2.08717 R21 2.08510 0.00001 0.00037 0.00060 0.00098 2.08607 R22 2.71728 -0.00003 0.00617 -0.00650 -0.00056 2.71673 R23 2.71848 -0.00043 0.00072 -0.00105 -0.00057 2.71791 R24 2.07673 0.00018 -0.00028 0.00042 0.00013 2.07687 R25 2.07723 0.00025 -0.00100 0.00084 -0.00016 2.07707 A1 1.99959 0.00005 0.00043 -0.00015 0.00021 1.99980 A2 2.07912 0.00000 0.00134 0.00125 0.00253 2.08165 A3 2.20423 -0.00005 -0.00157 -0.00103 -0.00266 2.20157 A4 1.84650 0.00008 -0.00336 -0.00010 -0.00373 1.84277 A5 1.97214 0.00009 -0.00062 0.00400 0.00354 1.97568 A6 1.87366 0.00003 -0.00207 0.00116 -0.00087 1.87279 A7 1.92921 -0.00005 -0.00010 -0.00138 -0.00136 1.92785 A8 1.90583 -0.00017 0.00520 -0.00073 0.00462 1.91046 A9 1.93317 0.00001 0.00089 -0.00285 -0.00208 1.93109 A10 1.84510 0.00010 -0.00335 0.00100 -0.00260 1.84250 A11 1.97239 0.00007 -0.00063 0.00387 0.00339 1.97578 A12 1.87435 0.00002 -0.00263 0.00088 -0.00172 1.87264 A13 1.92882 0.00001 0.00041 -0.00134 -0.00081 1.92801 A14 1.90655 -0.00019 0.00557 -0.00131 0.00442 1.91096 A15 1.93330 -0.00001 0.00057 -0.00299 -0.00253 1.93076 A16 1.99950 0.00004 0.00016 0.00010 0.00020 1.99970 A17 2.20432 -0.00004 -0.00136 -0.00125 -0.00266 2.20166 A18 2.07917 0.00000 0.00137 0.00116 0.00246 2.08164 A19 1.95291 0.00006 -0.00482 0.00117 -0.00385 1.94906 A20 1.91531 0.00001 -0.00024 -0.00006 -0.00023 1.91507 A21 1.94115 -0.00012 0.01062 0.00415 0.01579 1.95694 A22 1.99199 -0.00009 0.00170 -0.00031 0.00163 1.99362 A23 1.81784 0.00000 -0.00631 -0.00137 -0.00731 1.81053 A24 1.83939 0.00013 -0.00027 -0.00369 -0.00551 1.83389 A25 1.91540 -0.00002 0.00027 -0.00066 -0.00036 1.91504 A26 1.95198 0.00008 -0.00368 0.00065 -0.00323 1.94876 A27 1.94267 -0.00010 0.01063 0.00349 0.01511 1.95778 A28 1.99204 -0.00006 0.00285 -0.00122 0.00192 1.99396 A29 1.83975 0.00005 -0.00381 -0.00099 -0.00622 1.83353 A30 1.81687 0.00004 -0.00597 -0.00116 -0.00680 1.81008 A31 1.90601 -0.00004 0.00232 0.00038 0.00266 1.90867 A32 1.91304 -0.00004 -0.00054 -0.00035 -0.00093 1.91211 A33 1.91995 0.00004 0.00026 -0.00014 0.00020 1.92015 A34 1.85941 0.00004 -0.00264 -0.00019 -0.00280 1.85661 A35 1.93458 0.00002 0.00267 0.00037 0.00291 1.93749 A36 1.92982 -0.00003 -0.00210 -0.00007 -0.00210 1.92771 A37 1.91982 -0.00002 0.00017 -0.00004 0.00021 1.92003 A38 1.90612 -0.00003 0.00207 0.00032 0.00235 1.90847 A39 1.91279 0.00000 -0.00024 -0.00023 -0.00051 1.91228 A40 1.93478 0.00004 0.00241 0.00039 0.00267 1.93745 A41 1.92972 -0.00001 -0.00189 -0.00009 -0.00190 1.92781 A42 1.85959 0.00003 -0.00254 -0.00036 -0.00288 1.85671 A43 1.91594 -0.00019 -0.00599 -0.00149 -0.01272 1.90321 A44 1.91633 -0.00024 -0.00673 -0.00124 -0.01334 1.90300 A45 1.88031 0.00014 -0.00975 -0.00347 -0.01765 1.86266 A46 1.90602 0.00016 0.00990 0.00020 0.01087 1.91689 A47 1.87527 -0.00011 -0.00065 -0.00297 -0.00243 1.87284 A48 1.90606 0.00005 0.00589 0.00398 0.01080 1.91686 A49 1.87672 -0.00028 -0.00471 -0.00007 -0.00371 1.87301 A50 2.01499 0.00005 -0.00173 0.00183 0.00004 2.01503 D1 -1.02779 0.00004 -0.00356 -0.00086 -0.00456 -1.03235 D2 -3.14086 0.00000 -0.00089 -0.00143 -0.00246 3.13986 D3 1.00575 -0.00010 -0.00022 -0.00120 -0.00149 1.00426 D4 2.13590 -0.00004 -0.00429 -0.00410 -0.00840 2.12750 D5 0.02282 -0.00008 -0.00162 -0.00467 -0.00630 0.01652 D6 -2.11375 -0.00018 -0.00095 -0.00445 -0.00532 -2.11907 D7 -0.00269 0.00006 0.00205 0.00079 0.00285 0.00016 D8 -3.12311 -0.00004 0.00273 -0.00002 0.00265 -3.12046 D9 3.11496 0.00015 0.00266 0.00434 0.00707 3.12203 D10 -0.00546 0.00005 0.00334 0.00353 0.00687 0.00141 D11 -1.25454 -0.00007 0.00254 0.00077 0.00322 -1.25132 D12 0.97527 -0.00013 0.00086 0.00121 0.00225 0.97752 D13 3.00364 -0.00004 0.00657 -0.00090 0.00475 3.00839 D14 0.88611 0.00006 -0.00039 0.00476 0.00440 0.89052 D15 3.11593 0.00000 -0.00207 0.00520 0.00343 3.11936 D16 -1.13889 0.00010 0.00364 0.00309 0.00593 -1.13296 D17 3.01700 -0.00006 0.00416 -0.00017 0.00398 3.02098 D18 -1.03637 -0.00012 0.00248 0.00026 0.00300 -1.03337 D19 0.99200 -0.00003 0.00819 -0.00184 0.00550 0.99750 D20 -0.95518 0.00009 -0.00092 0.00053 -0.00041 -0.95558 D21 -3.08222 0.00008 -0.00533 -0.00014 -0.00538 -3.08760 D22 1.16990 0.00007 -0.00332 0.00025 -0.00297 1.16693 D23 1.03894 0.00011 -0.00332 0.00065 -0.00292 1.03602 D24 -1.08810 0.00010 -0.00772 -0.00002 -0.00790 -1.09600 D25 -3.11917 0.00009 -0.00571 0.00037 -0.00548 -3.12465 D26 -3.11575 -0.00005 0.00067 -0.00341 -0.00291 -3.11865 D27 1.04040 -0.00007 -0.00374 -0.00408 -0.00788 1.03251 D28 -0.99067 -0.00008 -0.00173 -0.00369 -0.00547 -0.99614 D29 1.03208 -0.00013 0.00078 -0.00055 0.00038 1.03245 D30 -2.12905 -0.00004 0.00033 0.00016 0.00050 -2.12856 D31 -3.13930 -0.00001 -0.00126 0.00072 -0.00038 -3.13968 D32 -0.01725 0.00008 -0.00170 0.00143 -0.00026 -0.01751 D33 -1.00193 0.00003 -0.00273 0.00005 -0.00261 -1.00454 D34 2.12013 0.00012 -0.00317 0.00076 -0.00249 2.11764 D35 -0.97707 0.00009 -0.00264 0.00129 -0.00154 -0.97861 D36 1.25217 0.00006 -0.00150 -0.00034 -0.00176 1.25042 D37 -3.00684 0.00010 -0.00442 0.00084 -0.00268 -3.00952 D38 -3.11693 -0.00006 -0.00001 -0.00325 -0.00356 -3.12049 D39 -0.88769 -0.00009 0.00114 -0.00488 -0.00378 -0.89147 D40 1.13649 -0.00006 -0.00179 -0.00370 -0.00470 1.13178 D41 1.03500 0.00008 -0.00474 0.00221 -0.00279 1.03220 D42 -3.01895 0.00005 -0.00359 0.00058 -0.00301 -3.02195 D43 -0.99477 0.00008 -0.00652 0.00176 -0.00393 -0.99870 D44 3.08204 -0.00005 0.00614 -0.00004 0.00601 3.08805 D45 -1.17022 -0.00004 0.00399 -0.00025 0.00364 -1.16658 D46 0.95523 -0.00008 0.00119 -0.00066 0.00055 0.95578 D47 1.08884 -0.00008 0.00862 -0.00101 0.00776 1.09660 D48 3.11977 -0.00007 0.00648 -0.00122 0.00538 3.12515 D49 -1.03797 -0.00011 0.00368 -0.00163 0.00230 -1.03567 D50 -1.03972 0.00005 0.00395 0.00346 0.00748 -1.03224 D51 0.99121 0.00005 0.00180 0.00325 0.00511 0.99631 D52 3.11665 0.00002 -0.00100 0.00285 0.00202 3.11867 D53 0.00079 0.00002 0.00149 -0.00150 -0.00001 0.00078 D54 -2.20597 -0.00004 0.00398 -0.00088 0.00314 -2.20283 D55 2.09448 -0.00008 0.01208 0.00172 0.01413 2.10861 D56 2.20867 0.00004 -0.00387 -0.00021 -0.00411 2.20457 D57 0.00192 -0.00002 -0.00138 0.00040 -0.00096 0.00096 D58 -1.98082 -0.00006 0.00672 0.00300 0.01003 -1.97079 D59 -2.09085 0.00008 -0.01079 -0.00427 -0.01543 -2.10628 D60 1.98558 0.00002 -0.00830 -0.00366 -0.01228 1.97330 D61 0.00284 -0.00002 -0.00020 -0.00105 -0.00129 0.00156 D62 -1.93100 0.00021 0.06303 0.02469 0.08783 -1.84317 D63 2.24569 0.00019 0.06696 0.02194 0.08862 2.33430 D64 0.14348 0.00023 0.06811 0.02461 0.09261 0.23608 D65 1.92737 -0.00022 -0.06395 -0.02269 -0.08672 1.84066 D66 -0.14823 -0.00018 -0.06769 -0.02316 -0.09056 -0.23879 D67 -2.25020 -0.00015 -0.06636 -0.02079 -0.08681 -2.33702 D68 -0.00058 0.00002 0.00031 0.00014 0.00045 -0.00014 D69 2.10932 -0.00001 0.00455 0.00078 0.00528 2.11461 D70 -2.11555 0.00004 0.00173 0.00052 0.00218 -2.11337 D71 -2.11031 0.00003 -0.00448 -0.00049 -0.00493 -2.11524 D72 -0.00041 0.00000 -0.00024 0.00015 -0.00009 -0.00050 D73 2.05791 0.00004 -0.00306 -0.00011 -0.00320 2.05471 D74 2.11485 -0.00002 -0.00158 -0.00044 -0.00195 2.11290 D75 -2.05843 -0.00005 0.00267 0.00019 0.00289 -2.05554 D76 -0.00012 -0.00001 -0.00015 -0.00007 -0.00022 -0.00034 D77 0.24086 0.00036 0.11181 0.03892 0.15014 0.39101 D78 -1.82740 0.00014 0.10474 0.03603 0.14143 -1.68597 D79 2.25830 0.00005 0.10103 0.03559 0.13599 2.39428 D80 -0.23898 -0.00036 -0.11207 -0.03978 -0.15091 -0.38988 D81 1.82926 -0.00007 -0.10243 -0.03932 -0.14215 1.68711 D82 -2.25546 -0.00016 -0.10386 -0.03455 -0.13759 -2.39305 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.240072 0.001800 NO RMS Displacement 0.037404 0.001200 NO Predicted change in Energy=-1.332191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072432 0.979549 0.043585 2 6 0 -1.561608 0.845372 -0.023771 3 6 0 -2.432756 3.300550 -0.032666 4 6 0 -3.521333 2.244389 0.039122 5 1 0 -3.678094 0.090381 0.106615 6 1 0 -4.552016 2.553302 0.099145 7 6 0 -1.138865 1.546867 -1.343352 8 1 0 -1.433491 0.956436 -2.233101 9 6 0 -1.660072 3.013876 -1.348910 10 1 0 -2.259909 3.280136 -2.241339 11 1 0 -2.827892 4.335113 -0.033068 12 1 0 -1.216374 -0.206864 -0.016981 13 6 0 -1.492176 3.075848 1.178553 14 1 0 -0.653958 3.793376 1.129236 15 1 0 -2.035440 3.295700 2.114055 16 6 0 -0.975640 1.620560 1.183851 17 1 0 0.127464 1.591768 1.136736 18 1 0 -1.260531 1.113480 2.122098 19 8 0 -0.476404 3.832074 -1.475440 20 8 0 0.296118 1.657591 -1.465021 21 6 0 0.683565 3.021305 -1.222639 22 1 0 0.999731 3.138728 -0.176637 23 1 0 1.438135 3.285977 -1.976744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518266 0.000000 3 C 2.408744 2.605164 0.000000 4 C 1.342145 2.408678 1.518430 0.000000 5 H 1.077691 2.250894 3.446078 2.160759 0.000000 6 H 2.160776 3.445965 2.251004 1.077654 2.613384 7 C 2.446248 1.553094 2.543120 2.841466 3.266717 8 H 2.805345 2.215827 3.366796 3.343786 3.355974 9 C 2.841178 2.543246 1.552972 2.446024 3.838983 10 H 3.342720 3.366499 2.215521 2.804365 4.206979 11 H 3.365336 3.712393 1.107453 2.203905 4.331294 12 H 2.203678 1.107445 3.712383 3.365208 2.482679 13 C 2.860041 2.534843 1.549914 2.471256 3.852312 14 H 3.865912 3.293020 2.181058 3.436502 4.889102 15 H 3.275172 3.286172 2.183184 2.760159 4.123372 16 C 2.471363 1.550040 2.534850 2.860090 3.287117 17 H 3.436441 2.181020 3.292743 3.865797 4.218718 18 H 2.760641 2.183410 3.286395 3.275510 3.309609 19 O 4.145323 3.493623 2.488258 3.753163 5.172425 20 O 3.752701 2.487578 3.492522 4.144841 4.551982 21 C 4.458655 3.348547 3.347457 4.458341 5.420451 22 H 4.614441 3.441411 3.439314 4.613720 5.590590 23 H 5.454040 4.332333 4.331679 5.453892 6.381850 6 7 8 9 10 6 H 0.000000 7 C 3.839702 0.000000 8 H 4.208865 1.107730 0.000000 9 C 3.266853 1.556857 2.250820 0.000000 10 H 3.355578 2.251076 2.466296 1.107759 0.000000 11 H 2.482928 3.513400 4.266141 2.200207 2.512378 12 H 4.331110 2.200191 2.512289 3.513413 4.265667 13 C 3.286457 2.970289 4.016806 2.533791 3.510956 14 H 4.218261 3.375741 4.467796 2.785873 3.768723 15 H 3.308198 3.976925 4.973154 3.494632 4.361203 16 C 3.851890 2.533540 3.510875 2.970631 4.016898 17 H 4.888627 2.785039 3.767761 3.375812 4.467833 18 H 4.123021 3.494563 4.361460 3.977315 4.973202 19 O 4.552493 2.382955 3.123997 1.444482 2.017952 20 O 5.172361 1.444382 2.018194 2.383206 3.125476 21 C 5.420096 2.347294 3.125162 2.347047 3.125505 22 H 5.589336 2.910127 3.861607 2.909358 3.861120 23 H 6.381852 3.172793 3.706576 3.172869 3.707502 11 12 13 14 15 11 H 0.000000 12 H 4.819420 0.000000 13 C 2.199525 3.504507 0.000000 14 H 2.523968 4.199053 1.104485 0.000000 15 H 2.513662 4.180926 1.103918 1.768062 0.000000 16 C 3.504358 2.199870 1.544248 2.197178 2.189646 17 H 4.198632 2.524291 2.197151 2.336183 2.921761 18 H 4.180942 2.514143 2.189709 2.921566 2.315736 19 O 2.804101 4.357486 2.940638 2.611007 3.950034 20 O 4.356496 2.803684 3.492554 3.492047 4.574861 21 C 3.933383 3.935029 3.240763 2.813606 4.312981 22 H 4.012811 4.016167 2.837269 2.206481 3.805809 23 H 4.803910 4.804896 4.311238 3.779077 5.366605 16 17 18 19 20 16 C 0.000000 17 H 1.104485 0.000000 18 H 1.103902 1.768114 0.000000 19 O 3.494547 3.493865 4.576886 0.000000 20 O 2.938582 2.608049 3.947991 2.307656 0.000000 21 C 3.241333 2.814156 4.313533 1.437631 1.438256 22 H 2.838636 2.208820 3.807177 2.084848 2.085371 23 H 4.311529 3.779148 5.366847 2.053043 2.053705 21 22 23 21 C 0.000000 22 H 1.099031 0.000000 23 H 1.099137 1.858565 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018151 -0.669835 -0.659481 2 6 0 -0.789748 -1.302454 -0.030235 3 6 0 -0.788647 1.302709 -0.027471 4 6 0 -2.017733 0.672309 -0.658005 5 1 0 -2.800477 -1.304762 -1.041911 6 1 0 -2.800121 1.308619 -1.037893 7 6 0 0.417972 -0.777838 -0.853820 8 1 0 0.452496 -1.231661 -1.863730 9 6 0 0.418194 0.779019 -0.852700 10 1 0 0.451879 1.234635 -1.861863 11 1 0 -0.812759 2.409862 -0.036602 12 1 0 -0.814667 -2.409555 -0.042066 13 6 0 -0.691716 0.770702 1.425047 14 1 0 0.224114 1.165905 1.899344 15 1 0 -1.539995 1.156097 2.017101 16 6 0 -0.692243 -0.773545 1.423509 17 1 0 0.223565 -1.170277 1.896569 18 1 0 -1.540542 -1.159638 2.015051 19 8 0 1.683700 1.153575 -0.265562 20 8 0 1.682245 -1.154080 -0.265354 21 6 0 2.270399 -0.000177 0.360075 22 1 0 2.038898 0.000148 1.434448 23 1 0 3.340089 -0.000674 0.107358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9923911 1.1872892 1.0862091 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.3560372315 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000808 0.001020 -0.000206 Ang= 0.15 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) = -0.113589992385 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.000170465 0.000163940 0.000298366 2 6 -0.000431394 -0.000279783 -0.000038100 3 6 -0.000595694 -0.000064247 -0.000017166 4 6 0.000298082 0.000039902 0.000383630 5 1 -0.000001380 -0.000298342 -0.000114684 6 1 -0.000201157 0.000233795 -0.000172538 7 6 0.000264758 -0.001140758 -0.000911673 8 1 0.000021827 0.000327547 0.000226509 9 6 -0.000451889 0.001050957 -0.000979198 10 1 0.000231762 -0.000261140 0.000218124 11 1 -0.000054511 -0.000174327 -0.000013382 12 1 -0.000132294 0.000109862 0.000012559 13 6 0.000077224 -0.000037681 0.000438454 14 1 0.000121610 0.000055707 -0.000073781 15 1 -0.000082176 0.000017854 -0.000085494 16 6 0.000012567 0.000042121 0.000382611 17 1 0.000135349 0.000026757 -0.000067276 18 1 -0.000057444 -0.000066919 -0.000097639 19 8 -0.000725400 0.000287532 0.000781150 20 8 -0.000242621 -0.000354115 0.000783643 21 6 0.001619381 0.000379201 -0.000878624 22 1 0.000065468 -0.000015104 0.000071545 23 1 -0.000042533 -0.000042758 -0.000147034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619381 RMS 0.000419000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927066 RMS 0.000184360 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 8 9 10 DE= -1.14D-05 DEPred=-1.33D-04 R= 8.59D-02 Trust test= 8.59D-02 RLast= 4.17D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00334 0.00449 0.00506 0.00783 0.01112 Eigenvalues --- 0.01628 0.02016 0.02529 0.03268 0.03686 Eigenvalues --- 0.04076 0.04429 0.04516 0.05051 0.05106 Eigenvalues --- 0.05241 0.05254 0.05587 0.06601 0.06953 Eigenvalues --- 0.07781 0.07797 0.07967 0.07984 0.08431 Eigenvalues --- 0.08525 0.08904 0.09673 0.10117 0.10407 Eigenvalues --- 0.10777 0.11608 0.11844 0.12103 0.15978 Eigenvalues --- 0.16339 0.18769 0.19117 0.24129 0.25770 Eigenvalues --- 0.26196 0.27170 0.27498 0.27674 0.29581 Eigenvalues --- 0.30253 0.30970 0.31289 0.31461 0.31536 Eigenvalues --- 0.31560 0.31581 0.31582 0.31582 0.31602 Eigenvalues --- 0.31991 0.32863 0.34655 0.37215 0.37232 Eigenvalues --- 0.38414 0.43023 0.63125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.07512595D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51212 0.41664 -0.20092 0.11803 0.15412 Iteration 1 RMS(Cart)= 0.03191644 RMS(Int)= 0.00127852 Iteration 2 RMS(Cart)= 0.00142933 RMS(Int)= 0.00057840 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00057840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86911 -0.00010 -0.00024 -0.00105 -0.00141 2.86770 R2 2.53629 0.00019 -0.00074 0.00051 -0.00054 2.53575 R3 2.03654 0.00024 0.00045 0.00036 0.00081 2.03735 R4 2.93492 0.00047 0.00134 -0.00009 0.00132 2.93624 R5 2.09277 -0.00015 -0.00049 -0.00020 -0.00068 2.09208 R6 2.92915 0.00025 0.00150 -0.00027 0.00127 2.93042 R7 2.86942 -0.00016 -0.00021 -0.00137 -0.00171 2.86771 R8 2.93469 0.00050 0.00119 0.00037 0.00162 2.93631 R9 2.09278 -0.00014 -0.00050 -0.00018 -0.00068 2.09210 R10 2.92891 0.00031 0.00162 -0.00032 0.00134 2.93025 R11 2.03647 0.00025 0.00047 0.00037 0.00085 2.03732 R12 2.09331 -0.00036 -0.00133 -0.00058 -0.00192 2.09139 R13 2.94203 0.00065 -0.00008 0.00052 0.00043 2.94247 R14 2.72949 0.00033 0.00010 -0.00033 -0.00026 2.72923 R15 2.09336 -0.00036 -0.00137 -0.00045 -0.00182 2.09154 R16 2.72967 0.00026 0.00002 -0.00054 -0.00060 2.72907 R17 2.08717 0.00013 0.00082 0.00009 0.00090 2.08808 R18 2.08610 -0.00003 -0.00071 -0.00010 -0.00081 2.08530 R19 2.91821 0.00009 0.00011 -0.00017 0.00005 2.91825 R20 2.08717 0.00014 0.00084 0.00007 0.00092 2.08809 R21 2.08607 -0.00004 -0.00075 -0.00005 -0.00080 2.08527 R22 2.71673 0.00093 -0.00073 0.00252 0.00195 2.71868 R23 2.71791 0.00063 -0.00008 0.00029 0.00039 2.71830 R24 2.07687 0.00009 0.00055 -0.00003 0.00051 2.07738 R25 2.07707 0.00006 0.00114 -0.00016 0.00099 2.07805 A1 1.99980 0.00003 0.00031 -0.00011 0.00025 2.00004 A2 2.08165 -0.00019 -0.00160 0.00012 -0.00149 2.08017 A3 2.20157 0.00016 0.00126 0.00003 0.00128 2.20286 A4 1.84277 0.00012 0.00279 0.00026 0.00324 1.84601 A5 1.97568 -0.00001 -0.00008 -0.00066 -0.00086 1.97481 A6 1.87279 -0.00015 0.00134 0.00037 0.00171 1.87450 A7 1.92785 -0.00010 0.00030 -0.00012 0.00013 1.92798 A8 1.91046 0.00012 -0.00466 0.00005 -0.00473 1.90573 A9 1.93109 0.00002 0.00021 0.00013 0.00045 1.93154 A10 1.84250 0.00012 0.00232 0.00103 0.00354 1.84604 A11 1.97578 -0.00002 -0.00001 -0.00087 -0.00100 1.97478 A12 1.87264 -0.00014 0.00184 -0.00030 0.00154 1.87418 A13 1.92801 -0.00010 -0.00002 0.00023 0.00017 1.92818 A14 1.91096 0.00011 -0.00470 -0.00007 -0.00489 1.90607 A15 1.93076 0.00004 0.00046 0.00001 0.00058 1.93134 A16 1.99970 0.00005 0.00038 -0.00018 0.00025 1.99995 A17 2.20166 0.00015 0.00119 0.00010 0.00129 2.20295 A18 2.08164 -0.00020 -0.00157 0.00010 -0.00147 2.08016 A19 1.94906 0.00002 0.00327 -0.00045 0.00296 1.95202 A20 1.91507 -0.00013 0.00005 -0.00040 -0.00040 1.91467 A21 1.95694 0.00021 -0.01262 0.00099 -0.01235 1.94459 A22 1.99362 0.00000 -0.00168 -0.00043 -0.00229 1.99133 A23 1.81053 -0.00002 0.00751 -0.00018 0.00707 1.81759 A24 1.83389 -0.00007 0.00303 0.00061 0.00476 1.83865 A25 1.91504 -0.00012 -0.00001 -0.00027 -0.00031 1.91473 A26 1.94876 0.00002 0.00273 0.00024 0.00312 1.95188 A27 1.95778 0.00020 -0.01222 0.00030 -0.01264 1.94514 A28 1.99396 0.00000 -0.00204 -0.00016 -0.00241 1.99155 A29 1.83353 -0.00007 0.00385 -0.00025 0.00468 1.83821 A30 1.81008 -0.00001 0.00737 0.00014 0.00726 1.81734 A31 1.90867 0.00001 -0.00228 -0.00013 -0.00238 1.90629 A32 1.91211 -0.00008 0.00079 -0.00074 0.00007 1.91219 A33 1.92015 -0.00001 -0.00005 -0.00020 -0.00031 1.91984 A34 1.85661 0.00003 0.00270 0.00046 0.00314 1.85976 A35 1.93749 0.00000 -0.00262 0.00022 -0.00232 1.93517 A36 1.92771 0.00004 0.00152 0.00039 0.00186 1.92957 A37 1.92003 0.00001 -0.00005 -0.00011 -0.00022 1.91981 A38 1.90847 -0.00001 -0.00212 -0.00029 -0.00238 1.90608 A39 1.91228 -0.00008 0.00057 -0.00055 0.00005 1.91233 A40 1.93745 0.00001 -0.00247 0.00001 -0.00237 1.93508 A41 1.92781 0.00003 0.00140 0.00053 0.00188 1.92969 A42 1.85671 0.00004 0.00271 0.00041 0.00311 1.85982 A43 1.90321 0.00039 0.00845 0.00013 0.01248 1.91569 A44 1.90300 0.00043 0.00868 -0.00005 0.01260 1.91560 A45 1.86266 -0.00048 0.01166 -0.00061 0.01437 1.87703 A46 1.91689 -0.00003 -0.00874 0.00101 -0.00840 1.90848 A47 1.87284 0.00028 0.00299 0.00010 0.00230 1.87514 A48 1.91686 -0.00009 -0.00844 0.00003 -0.00912 1.90773 A49 1.87301 0.00024 0.00383 -0.00101 0.00205 1.87506 A50 2.01503 0.00005 0.00008 0.00036 0.00048 2.01551 D1 -1.03235 -0.00005 0.00313 -0.00207 0.00115 -1.03120 D2 3.13986 -0.00001 0.00094 -0.00171 -0.00067 3.13919 D3 1.00426 0.00008 -0.00023 -0.00172 -0.00189 1.00237 D4 2.12750 -0.00011 0.00274 -0.00434 -0.00158 2.12592 D5 0.01652 -0.00007 0.00055 -0.00398 -0.00340 0.01313 D6 -2.11907 0.00002 -0.00062 -0.00398 -0.00462 -2.12369 D7 0.00016 0.00000 -0.00152 0.00281 0.00129 0.00145 D8 -3.12046 -0.00009 -0.00395 0.00161 -0.00237 -3.12282 D9 3.12203 0.00007 -0.00107 0.00525 0.00421 3.12624 D10 0.00141 -0.00002 -0.00350 0.00405 0.00055 0.00197 D11 -1.25132 0.00003 -0.00236 0.00103 -0.00127 -1.25259 D12 0.97752 -0.00006 -0.00203 -0.00019 -0.00235 0.97517 D13 3.00839 -0.00010 -0.00571 0.00091 -0.00412 3.00427 D14 0.89052 0.00004 -0.00053 0.00033 -0.00022 0.89029 D15 3.11936 -0.00005 -0.00020 -0.00089 -0.00130 3.11805 D16 -1.13296 -0.00008 -0.00388 0.00021 -0.00307 -1.13603 D17 3.02098 0.00008 -0.00313 0.00044 -0.00269 3.01828 D18 -1.03337 -0.00001 -0.00280 -0.00078 -0.00378 -1.03715 D19 0.99750 -0.00005 -0.00649 0.00032 -0.00554 0.99196 D20 -0.95558 -0.00004 0.00132 -0.00032 0.00101 -0.95458 D21 -3.08760 -0.00005 0.00577 -0.00007 0.00564 -3.08196 D22 1.16693 -0.00005 0.00339 -0.00010 0.00323 1.17016 D23 1.03602 0.00009 0.00294 0.00021 0.00333 1.03935 D24 -1.09600 0.00007 0.00740 0.00045 0.00797 -1.08803 D25 -3.12465 0.00008 0.00502 0.00043 0.00555 -3.11910 D26 -3.11865 0.00005 0.00038 0.00016 0.00065 -3.11800 D27 1.03251 0.00004 0.00483 0.00041 0.00529 1.03780 D28 -0.99614 0.00005 0.00246 0.00039 0.00287 -0.99326 D29 1.03245 0.00004 -0.00094 -0.00197 -0.00300 1.02945 D30 -2.12856 0.00013 0.00129 -0.00086 0.00041 -2.12815 D31 -3.13968 -0.00001 0.00059 -0.00150 -0.00102 -3.14070 D32 -0.01751 0.00007 0.00281 -0.00039 0.00239 -0.01511 D33 -1.00454 -0.00007 0.00246 -0.00225 0.00016 -1.00438 D34 2.11764 0.00001 0.00468 -0.00114 0.00357 2.12121 D35 -0.97861 0.00004 0.00203 -0.00012 0.00204 -0.97657 D36 1.25042 -0.00004 0.00141 -0.00035 0.00100 1.25142 D37 -3.00952 0.00008 0.00453 0.00017 0.00402 -3.00550 D38 -3.12049 0.00005 0.00059 0.00015 0.00095 -3.11954 D39 -0.89147 -0.00003 -0.00003 -0.00008 -0.00009 -0.89155 D40 1.13178 0.00009 0.00309 0.00045 0.00293 1.13472 D41 1.03220 0.00000 0.00312 0.00004 0.00335 1.03555 D42 -3.02195 -0.00009 0.00250 -0.00019 0.00231 -3.01965 D43 -0.99870 0.00004 0.00562 0.00033 0.00533 -0.99338 D44 3.08805 0.00005 -0.00636 0.00024 -0.00606 3.08200 D45 -1.16658 0.00005 -0.00397 0.00031 -0.00359 -1.17017 D46 0.95578 0.00005 -0.00160 0.00018 -0.00143 0.95435 D47 1.09660 -0.00007 -0.00768 -0.00078 -0.00857 1.08803 D48 3.12515 -0.00007 -0.00529 -0.00071 -0.00610 3.11905 D49 -1.03567 -0.00008 -0.00292 -0.00084 -0.00394 -1.03962 D50 -1.03224 -0.00005 -0.00485 -0.00102 -0.00591 -1.03815 D51 0.99631 -0.00004 -0.00246 -0.00096 -0.00345 0.99287 D52 3.11867 -0.00005 -0.00009 -0.00108 -0.00129 3.11739 D53 0.00078 0.00000 -0.00024 0.00063 0.00039 0.00117 D54 -2.20283 0.00008 -0.00231 0.00064 -0.00168 -2.20451 D55 2.10861 0.00014 -0.01251 0.00070 -0.01206 2.09655 D56 2.20457 -0.00008 0.00289 -0.00064 0.00226 2.20683 D57 0.00096 0.00000 0.00082 -0.00062 0.00019 0.00115 D58 -1.97079 0.00006 -0.00938 -0.00056 -0.01019 -1.98097 D59 -2.10628 -0.00014 0.01293 -0.00069 0.01250 -2.09378 D60 1.97330 -0.00006 0.01086 -0.00067 0.01043 1.98373 D61 0.00156 0.00000 0.00066 -0.00061 0.00005 0.00161 D62 -1.84317 -0.00011 -0.07396 0.00045 -0.07357 -1.91674 D63 2.33430 -0.00023 -0.07573 0.00058 -0.07495 2.25935 D64 0.23608 -0.00019 -0.07871 0.00087 -0.07774 0.15835 D65 1.84066 0.00015 0.07348 0.00001 0.07353 1.91419 D66 -0.23879 0.00023 0.07763 0.00033 0.07779 -0.16099 D67 -2.33702 0.00027 0.07476 0.00055 0.07508 -2.26193 D68 -0.00014 0.00000 -0.00011 0.00069 0.00058 0.00044 D69 2.11461 0.00001 -0.00441 0.00026 -0.00411 2.11050 D70 -2.11337 0.00008 -0.00171 0.00111 -0.00055 -2.11392 D71 -2.11524 0.00000 0.00449 0.00084 0.00530 -2.10994 D72 -0.00050 0.00000 0.00019 0.00041 0.00061 0.00011 D73 2.05471 0.00007 0.00289 0.00126 0.00417 2.05888 D74 2.11290 -0.00007 0.00183 -0.00011 0.00168 2.11457 D75 -2.05554 -0.00007 -0.00247 -0.00054 -0.00302 -2.05856 D76 -0.00034 0.00000 0.00023 0.00031 0.00054 0.00021 D77 0.39101 -0.00049 -0.12840 0.00011 -0.12798 0.26303 D78 -1.68597 -0.00008 -0.12017 -0.00012 -0.12075 -1.80672 D79 2.39428 -0.00032 -0.11663 -0.00129 -0.11745 2.27684 D80 -0.38988 0.00048 0.12883 -0.00044 0.12800 -0.26188 D81 1.68711 0.00012 0.12041 0.00044 0.12123 1.80834 D82 -2.39305 0.00028 0.11759 0.00022 0.11730 -2.27575 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.206583 0.001800 NO RMS Displacement 0.031830 0.001200 NO Predicted change in Energy=-8.523194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080213 0.976943 0.037180 2 6 0 -1.569605 0.842755 -0.016897 3 6 0 -2.440871 3.297587 -0.025674 4 6 0 -3.529026 2.241516 0.033689 5 1 0 -3.685612 0.086331 0.088561 6 1 0 -4.560378 2.551580 0.083459 7 6 0 -1.129541 1.550116 -1.328483 8 1 0 -1.411780 0.966741 -2.225609 9 6 0 -1.651209 3.017205 -1.334188 10 1 0 -2.237232 3.285129 -2.234070 11 1 0 -2.837243 4.331290 -0.026480 12 1 0 -1.225645 -0.209519 -0.010445 13 6 0 -1.507921 3.070397 1.191871 14 1 0 -0.667440 3.786156 1.144714 15 1 0 -2.056439 3.290457 2.123749 16 6 0 -0.991671 1.614981 1.197337 17 1 0 0.112098 1.588621 1.153077 18 1 0 -1.281246 1.104525 2.131814 19 8 0 -0.469303 3.842127 -1.424774 20 8 0 0.308321 1.655379 -1.414031 21 6 0 0.705504 3.028924 -1.256585 22 1 0 1.109051 3.176855 -0.244788 23 1 0 1.393423 3.269421 -2.080100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517520 0.000000 3 C 2.407923 2.604877 0.000000 4 C 1.341861 2.407992 1.517528 0.000000 5 H 1.078118 2.249619 3.445954 2.161563 0.000000 6 H 2.161599 3.445994 2.249611 1.078102 2.615854 7 C 2.449221 1.553794 2.543728 2.844482 3.268667 8 H 2.811402 2.217812 3.366242 3.348463 3.361669 9 C 2.843478 2.543648 1.553830 2.449280 3.840968 10 H 3.346179 3.365527 2.217800 2.810798 4.210075 11 H 3.363738 3.711722 1.107093 2.202122 4.330433 12 H 2.202131 1.107082 3.711711 3.363791 2.479671 13 C 2.861461 2.535215 1.550621 2.472508 3.855422 14 H 3.865201 3.290418 2.180267 3.436417 4.890146 15 H 3.279365 3.287951 2.183543 2.763538 4.130693 16 C 2.472865 1.550711 2.535172 2.860908 3.289905 17 H 3.436600 2.180201 3.290542 3.864852 4.220506 18 H 2.764065 2.183720 3.287705 3.278322 3.315506 19 O 4.142878 3.491278 2.478121 3.748463 5.171155 20 O 3.748126 2.477690 3.490335 4.143028 4.546559 21 C 4.496232 3.390026 3.389246 4.496227 5.454372 22 H 4.740152 3.560218 3.558726 4.739637 5.714128 23 H 5.454515 4.350293 4.350088 5.454832 6.374304 6 7 8 9 10 6 H 0.000000 7 C 3.842805 0.000000 8 H 4.213926 1.106716 0.000000 9 C 3.269525 1.557087 2.248635 0.000000 10 H 3.362445 2.248852 2.460969 1.106795 0.000000 11 H 2.479647 3.513743 4.264775 2.200818 2.515536 12 H 4.330465 2.200631 2.514992 3.513566 4.263846 13 C 3.288653 2.967594 4.014198 2.530679 3.509284 14 H 4.219645 3.366024 4.456705 2.775615 3.759183 15 H 3.313373 3.975656 4.973144 3.492307 4.361571 16 C 3.854038 2.530412 3.509027 2.968137 4.014395 17 H 4.889110 2.775120 3.758252 3.366985 4.457606 18 H 4.128248 3.492166 4.361555 3.975976 4.972915 19 O 4.547216 2.387154 3.130088 1.444163 2.022568 20 O 5.172029 1.444246 2.022778 2.387615 3.131835 21 C 5.454638 2.357845 3.110386 2.358019 3.111400 22 H 5.713242 2.971863 3.893950 2.971753 3.894429 23 H 6.375266 3.144246 3.632172 3.144802 3.633952 11 12 13 14 15 11 H 0.000000 12 H 4.818346 0.000000 13 C 2.200302 3.504725 0.000000 14 H 2.525255 4.196594 1.104963 0.000000 15 H 2.513260 4.182683 1.103492 1.770182 0.000000 16 C 3.504597 2.200519 1.544273 2.195881 2.190705 17 H 4.196689 2.525202 2.195821 2.331718 2.922499 18 H 4.182269 2.513778 2.190782 2.922715 2.319329 19 O 2.793143 4.357548 2.919097 2.577724 3.926240 20 O 4.356647 2.793018 3.477318 3.469798 4.558668 21 C 3.969933 3.971110 3.300895 2.867858 4.373029 22 H 4.117477 4.119861 2.987284 2.336211 3.955148 23 H 4.821146 4.821412 4.377579 3.861812 5.438228 16 17 18 19 20 16 C 0.000000 17 H 1.104971 0.000000 18 H 1.103479 1.770221 0.000000 19 O 3.479729 3.472986 4.561035 0.000000 20 O 2.917337 2.575461 3.924689 2.320923 0.000000 21 C 3.301722 2.869333 4.373983 1.438665 1.438461 22 H 2.988680 2.338894 3.956805 2.079941 2.079228 23 H 4.378063 3.862682 5.438827 2.056013 2.055779 21 22 23 21 C 0.000000 22 H 1.099303 0.000000 23 H 1.099658 1.859517 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022192 -0.669826 -0.662934 2 6 0 -0.795779 -1.302386 -0.031549 3 6 0 -0.795121 1.302489 -0.028611 4 6 0 -2.022355 0.672033 -0.660521 5 1 0 -2.801772 -1.306187 -1.049765 6 1 0 -2.802782 1.309660 -1.043497 7 6 0 0.417620 -0.777926 -0.848175 8 1 0 0.460424 -1.229146 -1.857823 9 6 0 0.417445 0.779161 -0.847269 10 1 0 0.458989 1.231822 -1.856411 11 1 0 -0.820451 2.409248 -0.038549 12 1 0 -0.821587 -2.409095 -0.044166 13 6 0 -0.697325 0.770572 1.424635 14 1 0 0.222293 1.163378 1.894688 15 1 0 -1.543613 1.157827 2.017529 16 6 0 -0.698094 -0.773701 1.422981 17 1 0 0.221118 -1.168338 1.892309 18 1 0 -1.544844 -1.161500 2.014836 19 8 0 1.670050 1.160550 -0.238068 20 8 0 1.669253 -1.160373 -0.237442 21 6 0 2.314783 -0.000110 0.315958 22 1 0 2.188740 -0.000285 1.408011 23 1 0 3.355177 -0.000644 -0.040170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972416 1.1828682 1.0789199 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0382923493 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000026 -0.001036 -0.000060 Ang= -0.12 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) = -0.113626637362 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 -0.000025616 -0.000193893 0.000032027 2 6 0.000006869 -0.000005900 -0.000058240 3 6 -0.000016773 0.000026172 -0.000006443 4 6 -0.000122555 0.000127860 -0.000018434 5 1 -0.000006283 -0.000057616 0.000033901 6 1 -0.000052051 0.000036491 -0.000045961 7 6 0.000345867 0.000374022 0.000214568 8 1 0.000041280 -0.000012765 0.000021033 9 6 0.000573677 -0.000075127 0.000208550 10 1 0.000039126 0.000015572 0.000047650 11 1 0.000003393 0.000025313 -0.000024082 12 1 0.000014496 -0.000021216 0.000009285 13 6 0.000189042 -0.000053184 0.000021964 14 1 -0.000017374 -0.000036123 -0.000030191 15 1 -0.000000789 0.000003909 -0.000009098 16 6 0.000101437 0.000132331 -0.000025681 17 1 -0.000030314 0.000012414 -0.000025172 18 1 -0.000006236 -0.000002353 -0.000020270 19 8 0.000013222 -0.000210242 -0.000484260 20 8 -0.000248695 0.000070208 -0.000562153 21 6 -0.000646217 -0.000178085 0.000748317 22 1 -0.000125557 0.000003537 -0.000036839 23 1 -0.000029949 0.000018674 0.000009529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748317 RMS 0.000191863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530744 RMS 0.000106318 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= -3.66D-05 DEPred=-8.52D-05 R= 4.30D-01 Trust test= 4.30D-01 RLast= 3.55D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.00469 0.00511 0.00776 0.01141 Eigenvalues --- 0.01471 0.02077 0.02707 0.03272 0.03697 Eigenvalues --- 0.04086 0.04439 0.04542 0.05015 0.05050 Eigenvalues --- 0.05220 0.05240 0.05595 0.06522 0.06943 Eigenvalues --- 0.07780 0.07798 0.07957 0.07965 0.08465 Eigenvalues --- 0.08567 0.08937 0.09569 0.09736 0.10536 Eigenvalues --- 0.10739 0.11842 0.11932 0.12092 0.15983 Eigenvalues --- 0.16291 0.19011 0.20853 0.24252 0.25776 Eigenvalues --- 0.26583 0.27154 0.27320 0.27585 0.29453 Eigenvalues --- 0.30476 0.30994 0.31309 0.31461 0.31478 Eigenvalues --- 0.31576 0.31581 0.31582 0.31582 0.31617 Eigenvalues --- 0.32696 0.34163 0.34798 0.37220 0.37513 Eigenvalues --- 0.38771 0.42580 0.63812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.38655758D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67701 0.38022 -0.06455 -0.06134 0.06867 Iteration 1 RMS(Cart)= 0.01088669 RMS(Int)= 0.00018991 Iteration 2 RMS(Cart)= 0.00016887 RMS(Int)= 0.00013486 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86770 0.00009 0.00046 -0.00025 0.00018 2.86787 R2 2.53575 0.00022 0.00038 -0.00006 0.00025 2.53600 R3 2.03735 0.00005 -0.00024 0.00026 0.00002 2.03737 R4 2.93624 -0.00006 -0.00034 0.00043 0.00011 2.93635 R5 2.09208 0.00002 0.00017 -0.00010 0.00008 2.09216 R6 2.93042 0.00002 -0.00027 0.00020 -0.00006 2.93036 R7 2.86771 0.00011 0.00056 -0.00035 0.00019 2.86790 R8 2.93631 -0.00009 -0.00043 0.00037 -0.00005 2.93626 R9 2.09210 0.00002 0.00017 -0.00010 0.00007 2.09218 R10 2.93025 0.00006 -0.00030 0.00045 0.00016 2.93041 R11 2.03732 0.00006 -0.00025 0.00029 0.00003 2.03735 R12 2.09139 -0.00002 0.00055 -0.00038 0.00017 2.09156 R13 2.94247 -0.00023 -0.00003 0.00056 0.00053 2.94300 R14 2.72923 -0.00053 -0.00019 -0.00036 -0.00055 2.72868 R15 2.09154 -0.00006 0.00049 -0.00042 0.00007 2.09161 R16 2.72907 -0.00049 -0.00006 -0.00043 -0.00050 2.72857 R17 2.08808 -0.00004 -0.00034 0.00003 -0.00030 2.08777 R18 2.08530 -0.00001 0.00028 -0.00009 0.00020 2.08549 R19 2.91825 -0.00009 0.00008 -0.00019 -0.00009 2.91817 R20 2.08809 -0.00003 -0.00035 0.00005 -0.00029 2.08780 R21 2.08527 -0.00001 0.00028 -0.00011 0.00017 2.08544 R22 2.71868 -0.00042 -0.00105 0.00091 -0.00011 2.71857 R23 2.71830 -0.00024 -0.00020 0.00030 0.00013 2.71843 R24 2.07738 -0.00008 -0.00013 0.00000 -0.00014 2.07724 R25 2.07805 -0.00002 -0.00026 0.00006 -0.00020 2.07785 A1 2.00004 -0.00006 -0.00010 -0.00005 -0.00013 1.99991 A2 2.08017 0.00000 0.00035 -0.00038 -0.00002 2.08014 A3 2.20286 0.00006 -0.00025 0.00040 0.00016 2.20301 A4 1.84601 0.00007 -0.00094 0.00065 -0.00025 1.84576 A5 1.97481 -0.00005 0.00041 -0.00031 0.00007 1.97488 A6 1.87450 0.00008 -0.00049 -0.00003 -0.00052 1.87397 A7 1.92798 0.00005 -0.00012 0.00010 -0.00003 1.92795 A8 1.90573 -0.00018 0.00137 -0.00023 0.00111 1.90684 A9 1.93154 0.00002 -0.00020 -0.00015 -0.00033 1.93122 A10 1.84604 0.00006 -0.00098 0.00028 -0.00066 1.84538 A11 1.97478 -0.00004 0.00045 -0.00032 0.00010 1.97488 A12 1.87418 0.00009 -0.00045 0.00040 -0.00006 1.87412 A13 1.92818 0.00002 -0.00013 -0.00018 -0.00032 1.92786 A14 1.90607 -0.00017 0.00139 -0.00035 0.00102 1.90709 A15 1.93134 0.00004 -0.00025 0.00017 -0.00005 1.93129 A16 1.99995 -0.00005 -0.00008 -0.00001 -0.00008 1.99986 A17 2.20295 0.00005 -0.00026 0.00039 0.00013 2.20308 A18 2.08016 0.00000 0.00034 -0.00036 -0.00002 2.08014 A19 1.95202 0.00004 -0.00077 0.00011 -0.00062 1.95140 A20 1.91467 0.00005 0.00014 -0.00023 -0.00010 1.91458 A21 1.94459 -0.00012 0.00406 0.00039 0.00428 1.94886 A22 1.99133 -0.00005 0.00077 -0.00030 0.00042 1.99175 A23 1.81759 0.00001 -0.00234 0.00009 -0.00231 1.81529 A24 1.83865 0.00005 -0.00181 -0.00003 -0.00158 1.83707 A25 1.91473 0.00006 0.00009 -0.00024 -0.00016 1.91457 A26 1.95188 0.00004 -0.00086 0.00009 -0.00073 1.95115 A27 1.94514 -0.00014 0.00411 0.00025 0.00420 1.94935 A28 1.99155 -0.00007 0.00075 -0.00039 0.00031 1.99186 A29 1.83821 0.00010 -0.00160 0.00005 -0.00130 1.83691 A30 1.81734 0.00000 -0.00241 0.00028 -0.00219 1.81515 A31 1.90629 -0.00001 0.00073 -0.00017 0.00057 1.90685 A32 1.91219 0.00000 -0.00003 -0.00023 -0.00026 1.91192 A33 1.91984 0.00000 0.00009 -0.00009 -0.00001 1.91983 A34 1.85976 0.00001 -0.00098 0.00035 -0.00064 1.85912 A35 1.93517 0.00000 0.00069 -0.00012 0.00060 1.93577 A36 1.92957 0.00000 -0.00053 0.00027 -0.00027 1.92930 A37 1.91981 0.00003 0.00007 -0.00009 -0.00003 1.91977 A38 1.90608 -0.00002 0.00073 -0.00001 0.00072 1.90681 A39 1.91233 -0.00002 -0.00002 -0.00045 -0.00047 1.91186 A40 1.93508 -0.00001 0.00071 0.00005 0.00078 1.93586 A41 1.92969 -0.00001 -0.00053 0.00015 -0.00040 1.92929 A42 1.85982 0.00002 -0.00098 0.00036 -0.00062 1.85920 A43 1.91569 -0.00026 -0.00440 -0.00003 -0.00351 1.91217 A44 1.91560 -0.00025 -0.00442 0.00006 -0.00345 1.91214 A45 1.87703 0.00027 -0.00498 -0.00035 -0.00456 1.87247 A46 1.90848 -0.00001 0.00268 0.00020 0.00272 1.91120 A47 1.87514 -0.00021 -0.00084 -0.00009 -0.00112 1.87403 A48 1.90773 0.00006 0.00313 0.00006 0.00302 1.91075 A49 1.87506 -0.00015 -0.00058 -0.00034 -0.00110 1.87397 A50 2.01551 0.00005 0.00001 0.00045 0.00048 2.01598 D1 -1.03120 0.00010 -0.00035 0.00124 0.00092 -1.03029 D2 3.13919 0.00002 0.00019 0.00086 0.00109 3.14027 D3 1.00237 -0.00003 0.00054 0.00128 0.00182 1.00419 D4 2.12592 0.00008 -0.00174 0.00281 0.00107 2.12699 D5 0.01313 0.00000 -0.00120 0.00244 0.00124 0.01437 D6 -2.12369 -0.00005 -0.00085 0.00285 0.00198 -2.12171 D7 0.00145 -0.00003 -0.00035 -0.00183 -0.00217 -0.00072 D8 -3.12282 -0.00004 -0.00142 -0.00298 -0.00439 -3.12721 D9 3.12624 -0.00001 0.00120 -0.00354 -0.00235 3.12389 D10 0.00197 -0.00002 0.00013 -0.00470 -0.00456 -0.00260 D11 -1.25259 -0.00001 0.00021 0.00067 0.00089 -1.25170 D12 0.97517 0.00000 0.00075 0.00017 0.00089 0.97606 D13 3.00427 0.00003 0.00105 0.00023 0.00144 3.00571 D14 0.89029 0.00001 0.00005 0.00075 0.00080 0.89109 D15 3.11805 0.00002 0.00060 0.00026 0.00080 3.11885 D16 -1.13603 0.00004 0.00089 0.00032 0.00135 -1.13469 D17 3.01828 -0.00005 0.00062 0.00047 0.00110 3.01938 D18 -1.03715 -0.00004 0.00117 -0.00002 0.00110 -1.03605 D19 0.99196 -0.00002 0.00146 0.00004 0.00165 0.99360 D20 -0.95458 0.00000 -0.00032 0.00019 -0.00013 -0.95470 D21 -3.08196 0.00000 -0.00172 0.00019 -0.00154 -3.08350 D22 1.17016 0.00000 -0.00095 0.00002 -0.00094 1.16922 D23 1.03935 0.00003 -0.00100 0.00082 -0.00014 1.03921 D24 -1.08803 0.00003 -0.00240 0.00083 -0.00155 -1.08958 D25 -3.11910 0.00003 -0.00163 0.00065 -0.00095 -3.12005 D26 -3.11800 -0.00001 -0.00037 0.00069 0.00035 -3.11765 D27 1.03780 -0.00001 -0.00178 0.00070 -0.00107 1.03673 D28 -0.99326 -0.00001 -0.00100 0.00052 -0.00047 -0.99373 D29 1.02945 -0.00006 0.00083 0.00121 0.00201 1.03146 D30 -2.12815 -0.00005 0.00178 0.00229 0.00406 -2.12409 D31 -3.14070 -0.00002 0.00028 0.00099 0.00124 -3.13946 D32 -0.01511 -0.00001 0.00122 0.00207 0.00329 -0.01183 D33 -1.00438 0.00007 -0.00008 0.00128 0.00119 -1.00319 D34 2.12121 0.00008 0.00087 0.00236 0.00324 2.12445 D35 -0.97657 0.00002 -0.00053 0.00040 -0.00009 -0.97666 D36 1.25142 0.00000 -0.00012 -0.00023 -0.00037 1.25105 D37 -3.00550 -0.00006 -0.00107 0.00034 -0.00089 -3.00638 D38 -3.11954 0.00002 -0.00039 0.00072 0.00038 -3.11915 D39 -0.89155 0.00000 0.00002 0.00008 0.00010 -0.89145 D40 1.13472 -0.00006 -0.00093 0.00066 -0.00042 1.13430 D41 1.03555 0.00007 -0.00091 0.00085 -0.00001 1.03554 D42 -3.01965 0.00005 -0.00050 0.00021 -0.00029 -3.01994 D43 -0.99338 -0.00001 -0.00145 0.00079 -0.00081 -0.99419 D44 3.08200 -0.00001 0.00184 -0.00018 0.00167 3.08366 D45 -1.17017 -0.00001 0.00105 0.00000 0.00108 -1.16910 D46 0.95435 0.00000 0.00044 0.00013 0.00056 0.95491 D47 1.08803 -0.00004 0.00253 -0.00055 0.00195 1.08999 D48 3.11905 -0.00004 0.00175 -0.00036 0.00136 3.12042 D49 -1.03962 -0.00003 0.00113 -0.00023 0.00085 -1.03876 D50 -1.03815 0.00002 0.00193 -0.00020 0.00172 -1.03643 D51 0.99287 0.00002 0.00115 -0.00002 0.00113 0.99400 D52 3.11739 0.00003 0.00053 0.00011 0.00062 3.11800 D53 0.00117 -0.00001 -0.00019 -0.00071 -0.00091 0.00026 D54 -2.20451 -0.00006 0.00031 -0.00033 -0.00003 -2.20454 D55 2.09655 -0.00009 0.00380 -0.00051 0.00324 2.09979 D56 2.20683 0.00005 -0.00052 -0.00099 -0.00150 2.20533 D57 0.00115 0.00001 -0.00001 -0.00061 -0.00062 0.00052 D58 -1.98097 -0.00003 0.00348 -0.00078 0.00265 -1.97832 D59 -2.09378 0.00007 -0.00404 -0.00104 -0.00502 -2.09880 D60 1.98373 0.00002 -0.00354 -0.00066 -0.00414 1.97958 D61 0.00161 -0.00001 -0.00004 -0.00084 -0.00087 0.00073 D62 -1.91674 0.00012 0.02462 0.00141 0.02604 -1.89070 D63 2.25935 0.00012 0.02485 0.00102 0.02594 2.28529 D64 0.15835 0.00015 0.02586 0.00133 0.02725 0.18559 D65 1.91419 -0.00009 -0.02453 -0.00003 -0.02456 1.88963 D66 -0.16099 -0.00014 -0.02585 0.00010 -0.02581 -0.18680 D67 -2.26193 -0.00012 -0.02488 0.00039 -0.02455 -2.28649 D68 0.00044 -0.00001 -0.00017 -0.00054 -0.00071 -0.00026 D69 2.11050 -0.00001 0.00127 -0.00059 0.00069 2.11118 D70 -2.11392 0.00000 0.00016 -0.00001 0.00016 -2.11377 D71 -2.10994 0.00001 -0.00161 -0.00019 -0.00181 -2.11175 D72 0.00011 0.00000 -0.00017 -0.00024 -0.00041 -0.00030 D73 2.05888 0.00001 -0.00128 0.00034 -0.00094 2.05794 D74 2.11457 0.00000 -0.00049 -0.00072 -0.00122 2.11335 D75 -2.05856 -0.00001 0.00094 -0.00076 0.00018 -2.05839 D76 0.00021 0.00000 -0.00017 -0.00019 -0.00036 -0.00015 D77 0.26303 0.00029 0.04253 0.00067 0.04327 0.30629 D78 -1.80672 0.00006 0.04021 0.00068 0.04078 -1.76594 D79 2.27684 0.00014 0.03902 0.00005 0.03918 2.31602 D80 -0.26188 -0.00030 -0.04255 -0.00125 -0.04389 -0.30577 D81 1.80834 -0.00012 -0.04052 -0.00117 -0.04160 1.76675 D82 -2.27575 -0.00012 -0.03887 -0.00080 -0.03979 -2.31554 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.068409 0.001800 NO RMS Displacement 0.010918 0.001200 NO Predicted change in Energy=-3.262301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077883 0.977622 0.040679 2 6 0 -1.567380 0.843649 -0.019174 3 6 0 -2.438830 3.298318 -0.027811 4 6 0 -3.526897 2.242259 0.035716 5 1 0 -3.682825 0.086982 0.096974 6 1 0 -4.558269 2.552392 0.085040 7 6 0 -1.133033 1.549002 -1.333811 8 1 0 -1.419933 0.963951 -2.228476 9 6 0 -1.654265 3.016544 -1.339055 10 1 0 -2.244377 3.283829 -2.236500 11 1 0 -2.835097 4.332105 -0.028513 12 1 0 -1.223096 -0.208561 -0.012492 13 6 0 -1.502441 3.072279 1.187411 14 1 0 -0.662872 3.788753 1.138658 15 1 0 -2.048961 3.292308 2.120591 16 6 0 -0.985627 1.617109 1.192407 17 1 0 0.117884 1.590304 1.145897 18 1 0 -1.272824 1.107417 2.128139 19 8 0 -0.471921 3.839081 -1.440711 20 8 0 0.303629 1.655698 -1.431887 21 6 0 0.698650 3.026170 -1.244429 22 1 0 1.072850 3.162912 -0.219938 23 1 0 1.409540 3.275392 -2.045387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517613 0.000000 3 C 2.408051 2.604785 0.000000 4 C 1.341993 2.408077 1.517626 0.000000 5 H 1.078130 2.249699 3.446125 2.161778 0.000000 6 H 2.161807 3.446169 2.249703 1.078120 2.616255 7 C 2.449110 1.553850 2.543786 2.843729 3.268959 8 H 2.810347 2.217482 3.366058 3.346631 3.361172 9 C 2.843863 2.543838 1.553802 2.448728 3.841819 10 H 3.346471 3.365908 2.217279 2.809394 4.211184 11 H 3.363969 3.711674 1.107133 2.202310 4.330757 12 H 2.202292 1.107123 3.711664 3.363977 2.479838 13 C 2.860873 2.535125 1.550704 2.472601 3.854234 14 H 3.865267 3.291254 2.180643 3.436680 4.889615 15 H 3.277573 3.287316 2.183499 2.762898 4.127790 16 C 2.472438 1.550679 2.535191 2.861258 3.288790 17 H 3.436540 2.180596 3.291154 3.865486 4.219669 18 H 2.762711 2.183413 3.287512 3.278253 3.312857 19 O 4.144092 3.491906 2.481419 3.750008 5.172294 20 O 3.750047 2.481099 3.491519 4.143772 4.548637 21 C 4.484445 3.376320 3.376092 4.484254 5.443850 22 H 4.698084 3.519958 3.519538 4.697940 5.672585 23 H 5.456041 4.345224 4.345238 5.455894 6.378703 6 7 8 9 10 6 H 0.000000 7 C 3.840855 0.000000 8 H 4.210066 1.106807 0.000000 9 C 3.267526 1.557366 2.249248 0.000000 10 H 3.358369 2.249346 2.462033 1.106833 0.000000 11 H 2.479837 3.513757 4.264620 2.200588 2.514564 12 H 4.330791 2.200687 2.514780 3.513827 4.264507 13 C 3.289922 2.968736 4.014989 2.531637 3.509756 14 H 4.220523 3.369071 4.459847 2.778170 3.761356 15 H 3.314750 3.976296 4.973058 3.492991 4.361479 16 C 3.855487 2.531431 3.509655 2.968803 4.014948 17 H 4.890546 2.777670 3.760797 3.368926 4.459699 18 H 4.129933 3.492798 4.361458 3.976393 4.973002 19 O 4.547716 2.385992 3.128206 1.443897 2.020689 20 O 5.171380 1.443953 2.020825 2.386182 3.128985 21 C 5.443082 2.354798 3.116005 2.354836 3.116408 22 H 5.672323 2.951498 3.883764 2.951441 3.883959 23 H 6.377789 3.154591 3.658169 3.154807 3.658922 11 12 13 14 15 11 H 0.000000 12 H 4.818345 0.000000 13 C 2.200365 3.504527 0.000000 14 H 2.525091 4.197322 1.104803 0.000000 15 H 2.513531 4.181887 1.103595 1.769715 0.000000 16 C 3.504623 2.200282 1.544228 2.196155 2.190547 17 H 4.197239 2.525076 2.196230 2.332983 2.922681 18 H 4.182159 2.513279 2.190519 2.922443 2.318662 19 O 2.796780 4.357462 2.925231 2.586917 3.933050 20 O 4.357087 2.796611 3.482716 3.477319 4.564348 21 C 3.958697 3.959073 3.280361 2.848574 4.352419 22 H 4.083590 4.084266 2.936149 2.291329 3.903911 23 H 4.816780 4.816779 4.355671 3.833611 5.414507 16 17 18 19 20 16 C 0.000000 17 H 1.104817 0.000000 18 H 1.103568 1.769759 0.000000 19 O 3.483441 3.477845 4.565098 0.000000 20 O 2.924139 2.585294 3.931870 2.317049 0.000000 21 C 3.280306 2.848272 4.352301 1.438606 1.438532 22 H 2.936248 2.291410 3.903935 2.081780 2.081398 23 H 4.355461 3.833039 5.414195 2.055061 2.054953 21 22 23 21 C 0.000000 22 H 1.099230 0.000000 23 H 1.099551 1.859645 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021768 -0.670181 -0.660063 2 6 0 -0.793874 -1.302327 -0.030921 3 6 0 -0.793597 1.302457 -0.028394 4 6 0 -2.021409 0.671811 -0.659229 5 1 0 -2.802542 -1.306837 -1.044024 6 1 0 -2.800796 1.309417 -1.044400 7 6 0 0.417539 -0.777911 -0.850626 8 1 0 0.457053 -1.229319 -1.860424 9 6 0 0.417557 0.779454 -0.849292 10 1 0 0.456551 1.232713 -1.858310 11 1 0 -0.818893 2.409255 -0.038413 12 1 0 -0.819438 -2.409088 -0.043054 13 6 0 -0.694661 0.770718 1.424929 14 1 0 0.224159 1.164625 1.895242 15 1 0 -1.541281 1.157330 2.017962 16 6 0 -0.694597 -0.773509 1.423418 17 1 0 0.224378 -1.168356 1.892673 18 1 0 -1.541079 -1.161331 2.015807 19 8 0 1.673967 1.158646 -0.247224 20 8 0 1.673491 -1.158402 -0.248289 21 6 0 2.300220 -0.000319 0.330872 22 1 0 2.138225 -0.001083 1.418100 23 1 0 3.351542 -0.000436 0.008795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954771 1.1843263 1.0812735 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1377867680 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000153 -0.000026 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) = -0.113667644932 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 -0.000027956 -0.000051410 0.000013691 2 6 0.000043868 0.000003910 0.000004006 3 6 0.000034528 0.000032293 -0.000018618 4 6 -0.000053438 0.000022610 -0.000067522 5 1 -0.000008691 -0.000035920 -0.000034860 6 1 -0.000027328 0.000021044 0.000069939 7 6 0.000104095 0.000077009 0.000086811 8 1 0.000004927 0.000007876 0.000029531 9 6 0.000173742 -0.000016229 0.000049819 10 1 0.000017984 -0.000013026 0.000021836 11 1 -0.000006563 0.000000442 0.000004843 12 1 -0.000005243 -0.000008761 -0.000011813 13 6 0.000055151 -0.000034391 0.000003367 14 1 -0.000001388 0.000007418 -0.000018953 15 1 -0.000008201 -0.000002544 -0.000025590 16 6 0.000014679 0.000071883 0.000020542 17 1 -0.000000990 -0.000000322 -0.000011981 18 1 -0.000002532 -0.000006302 -0.000007649 19 8 0.000035283 -0.000063543 -0.000136167 20 8 -0.000077412 0.000026142 -0.000185596 21 6 -0.000151130 -0.000040409 0.000239658 22 1 -0.000072083 0.000002240 -0.000041668 23 1 -0.000041301 -0.000000011 0.000016374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239658 RMS 0.000060363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159109 RMS 0.000035259 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= -4.10D-05 DEPred=-3.26D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.2000D+00 3.6267D-01 Trust test= 1.26D+00 RLast= 1.21D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.00485 0.00531 0.00778 0.01157 Eigenvalues --- 0.01449 0.02066 0.02706 0.03271 0.03700 Eigenvalues --- 0.04083 0.04446 0.04546 0.04956 0.05051 Eigenvalues --- 0.05229 0.05249 0.05590 0.06526 0.06944 Eigenvalues --- 0.07728 0.07798 0.07946 0.07960 0.08408 Eigenvalues --- 0.08533 0.08938 0.09384 0.09752 0.10490 Eigenvalues --- 0.10686 0.11786 0.11892 0.12091 0.15986 Eigenvalues --- 0.16305 0.18991 0.20874 0.24234 0.25776 Eigenvalues --- 0.26641 0.27146 0.27232 0.27580 0.29376 Eigenvalues --- 0.30475 0.31002 0.31176 0.31461 0.31470 Eigenvalues --- 0.31578 0.31582 0.31582 0.31583 0.31631 Eigenvalues --- 0.32712 0.34265 0.34756 0.37218 0.37648 Eigenvalues --- 0.38773 0.41555 0.62771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.14285228D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80795 0.15354 0.15060 -0.13831 0.02621 Iteration 1 RMS(Cart)= 0.00362944 RMS(Int)= 0.00002207 Iteration 2 RMS(Cart)= 0.00001881 RMS(Int)= 0.00001626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86787 0.00005 0.00005 0.00017 0.00022 2.86809 R2 2.53600 0.00007 0.00018 -0.00011 0.00006 2.53606 R3 2.03737 0.00003 -0.00006 0.00013 0.00007 2.03744 R4 2.93635 -0.00004 -0.00026 0.00025 -0.00001 2.93634 R5 2.09216 0.00001 0.00003 0.00000 0.00003 2.09219 R6 2.93036 0.00002 -0.00021 0.00028 0.00007 2.93043 R7 2.86790 0.00006 0.00005 0.00020 0.00025 2.86814 R8 2.93626 -0.00003 -0.00020 0.00023 0.00003 2.93629 R9 2.09218 0.00000 0.00003 -0.00001 0.00002 2.09220 R10 2.93041 -0.00001 -0.00029 0.00028 0.00000 2.93040 R11 2.03735 0.00004 -0.00007 0.00014 0.00007 2.03742 R12 2.09156 -0.00003 0.00014 -0.00015 -0.00001 2.09155 R13 2.94300 -0.00007 -0.00011 0.00024 0.00013 2.94312 R14 2.72868 -0.00016 -0.00005 -0.00007 -0.00012 2.72856 R15 2.09161 -0.00003 0.00015 -0.00018 -0.00003 2.09158 R16 2.72857 -0.00014 -0.00003 -0.00003 -0.00006 2.72851 R17 2.08777 0.00000 -0.00009 0.00006 -0.00003 2.08774 R18 2.08549 -0.00002 0.00008 -0.00006 0.00002 2.08551 R19 2.91817 -0.00004 -0.00001 -0.00005 -0.00006 2.91811 R20 2.08780 0.00000 -0.00010 0.00006 -0.00004 2.08776 R21 2.08544 0.00000 0.00009 -0.00004 0.00005 2.08549 R22 2.71857 -0.00015 -0.00010 -0.00002 -0.00011 2.71846 R23 2.71843 -0.00007 -0.00011 0.00020 0.00009 2.71853 R24 2.07724 -0.00006 -0.00005 -0.00010 -0.00015 2.07709 R25 2.07785 -0.00004 -0.00012 -0.00003 -0.00016 2.07769 A1 1.99991 -0.00002 -0.00004 -0.00003 -0.00007 1.99984 A2 2.08014 0.00000 0.00014 -0.00019 -0.00005 2.08009 A3 2.20301 0.00003 -0.00009 0.00024 0.00015 2.20316 A4 1.84576 0.00002 -0.00037 0.00010 -0.00026 1.84550 A5 1.97488 -0.00002 0.00004 -0.00015 -0.00011 1.97477 A6 1.87397 0.00003 -0.00003 -0.00004 -0.00007 1.87391 A7 1.92795 0.00001 -0.00004 -0.00004 -0.00008 1.92786 A8 1.90684 -0.00006 0.00039 0.00008 0.00046 1.90730 A9 1.93122 0.00002 0.00002 0.00005 0.00007 1.93129 A10 1.84538 0.00002 -0.00018 0.00014 -0.00004 1.84534 A11 1.97488 -0.00002 0.00002 -0.00011 -0.00010 1.97478 A12 1.87412 0.00003 -0.00023 0.00005 -0.00018 1.87394 A13 1.92786 0.00002 0.00008 -0.00004 0.00003 1.92789 A14 1.90709 -0.00006 0.00041 -0.00005 0.00036 1.90745 A15 1.93129 0.00001 -0.00009 0.00002 -0.00006 1.93123 A16 1.99986 -0.00002 -0.00006 0.00000 -0.00006 1.99981 A17 2.20308 0.00002 -0.00008 0.00018 0.00010 2.20318 A18 2.08014 0.00000 0.00013 -0.00019 -0.00007 2.08008 A19 1.95140 0.00001 -0.00027 -0.00006 -0.00033 1.95107 A20 1.91458 0.00003 0.00003 -0.00005 -0.00002 1.91456 A21 1.94886 -0.00003 0.00121 0.00044 0.00164 1.95050 A22 1.99175 -0.00002 0.00027 -0.00020 0.00006 1.99181 A23 1.81529 0.00001 -0.00080 0.00008 -0.00072 1.81457 A24 1.83707 0.00001 -0.00042 -0.00019 -0.00059 1.83649 A25 1.91457 0.00001 0.00006 -0.00012 -0.00006 1.91451 A26 1.95115 0.00002 -0.00017 -0.00004 -0.00021 1.95094 A27 1.94935 -0.00004 0.00116 0.00029 0.00143 1.95077 A28 1.99186 -0.00002 0.00032 -0.00030 0.00001 1.99187 A29 1.83691 0.00003 -0.00055 0.00006 -0.00046 1.83645 A30 1.81515 0.00000 -0.00082 0.00016 -0.00067 1.81447 A31 1.90685 -0.00002 0.00023 -0.00005 0.00018 1.90703 A32 1.91192 -0.00002 -0.00008 -0.00018 -0.00026 1.91167 A33 1.91983 0.00002 0.00002 -0.00002 0.00000 1.91982 A34 1.85912 0.00001 -0.00029 0.00013 -0.00016 1.85896 A35 1.93577 0.00001 0.00025 0.00009 0.00034 1.93611 A36 1.92930 0.00000 -0.00014 0.00004 -0.00010 1.92920 A37 1.91977 0.00000 0.00003 -0.00004 -0.00001 1.91976 A38 1.90681 -0.00001 0.00016 0.00001 0.00018 1.90698 A39 1.91186 0.00000 0.00001 -0.00017 -0.00016 1.91171 A40 1.93586 0.00000 0.00018 0.00007 0.00026 1.93611 A41 1.92929 0.00001 -0.00009 0.00003 -0.00007 1.92923 A42 1.85920 0.00000 -0.00030 0.00010 -0.00020 1.85900 A43 1.91217 -0.00008 -0.00146 0.00002 -0.00133 1.91084 A44 1.91214 -0.00008 -0.00150 0.00010 -0.00130 1.91085 A45 1.87247 0.00009 -0.00156 -0.00018 -0.00164 1.87083 A46 1.91120 -0.00002 0.00100 -0.00022 0.00076 1.91196 A47 1.87403 -0.00007 -0.00025 -0.00014 -0.00041 1.87361 A48 1.91075 0.00002 0.00094 0.00014 0.00107 1.91182 A49 1.87397 -0.00005 -0.00031 0.00005 -0.00028 1.87368 A50 2.01598 0.00003 -0.00002 0.00032 0.00030 2.01628 D1 -1.03029 0.00002 -0.00072 0.00015 -0.00057 -1.03086 D2 3.14027 0.00000 -0.00044 0.00022 -0.00023 3.14005 D3 1.00419 -0.00003 -0.00047 0.00027 -0.00020 1.00400 D4 2.12699 0.00001 -0.00101 -0.00106 -0.00207 2.12492 D5 0.01437 0.00000 -0.00073 -0.00099 -0.00173 0.01264 D6 -2.12171 -0.00003 -0.00076 -0.00094 -0.00170 -2.12341 D7 -0.00072 0.00001 0.00080 -0.00029 0.00051 -0.00022 D8 -3.12721 0.00003 0.00150 0.00105 0.00255 -3.12466 D9 3.12389 0.00002 0.00111 0.00102 0.00213 3.12602 D10 -0.00260 0.00003 0.00182 0.00236 0.00417 0.00158 D11 -1.25170 0.00001 -0.00004 0.00053 0.00049 -1.25121 D12 0.97606 0.00001 0.00013 0.00018 0.00031 0.97637 D13 3.00571 0.00001 0.00035 0.00018 0.00055 3.00626 D14 0.89109 0.00000 -0.00025 0.00039 0.00014 0.89123 D15 3.11885 0.00000 -0.00008 0.00004 -0.00004 3.11881 D16 -1.13469 0.00001 0.00014 0.00004 0.00020 -1.13449 D17 3.01938 -0.00001 0.00000 0.00048 0.00048 3.01986 D18 -1.03605 -0.00001 0.00017 0.00014 0.00030 -1.03574 D19 0.99360 0.00000 0.00039 0.00013 0.00054 0.99415 D20 -0.95470 0.00000 -0.00016 -0.00009 -0.00025 -0.95496 D21 -3.08350 0.00000 -0.00051 -0.00016 -0.00068 -3.08418 D22 1.16922 0.00000 -0.00025 -0.00019 -0.00044 1.16877 D23 1.03921 0.00000 -0.00042 0.00005 -0.00036 1.03885 D24 -1.08958 0.00001 -0.00077 -0.00002 -0.00079 -1.09037 D25 -3.12005 0.00001 -0.00051 -0.00005 -0.00056 -3.12061 D26 -3.11765 -0.00001 -0.00020 0.00009 -0.00011 -3.11777 D27 1.03673 -0.00001 -0.00055 0.00001 -0.00054 1.03620 D28 -0.99373 0.00000 -0.00029 -0.00002 -0.00030 -0.99404 D29 1.03146 -0.00003 -0.00038 0.00021 -0.00018 1.03128 D30 -2.12409 -0.00004 -0.00104 -0.00103 -0.00207 -2.12615 D31 -3.13946 0.00000 -0.00040 0.00018 -0.00023 -3.13969 D32 -0.01183 -0.00002 -0.00105 -0.00106 -0.00211 -0.01394 D33 -1.00319 0.00001 -0.00066 0.00017 -0.00049 -1.00368 D34 2.12445 0.00000 -0.00131 -0.00107 -0.00238 2.12207 D35 -0.97666 0.00000 -0.00029 0.00020 -0.00009 -0.97674 D36 1.25105 -0.00001 0.00005 -0.00033 -0.00027 1.25078 D37 -3.00638 -0.00002 -0.00035 0.00003 -0.00034 -3.00672 D38 -3.11915 0.00000 -0.00024 0.00027 0.00004 -3.11911 D39 -0.89145 -0.00001 0.00010 -0.00025 -0.00015 -0.89160 D40 1.13430 -0.00002 -0.00030 0.00010 -0.00021 1.13409 D41 1.03554 0.00002 -0.00045 0.00030 -0.00014 1.03540 D42 -3.01994 0.00001 -0.00011 -0.00022 -0.00033 -3.02027 D43 -0.99419 0.00000 -0.00051 0.00013 -0.00040 -0.99458 D44 3.08366 0.00001 0.00057 0.00005 0.00062 3.08428 D45 -1.16910 0.00000 0.00031 0.00007 0.00038 -1.16872 D46 0.95491 0.00000 0.00010 -0.00001 0.00009 0.95499 D47 1.08999 -0.00001 0.00070 -0.00012 0.00058 1.09057 D48 3.12042 -0.00001 0.00044 -0.00010 0.00034 3.12076 D49 -1.03876 -0.00001 0.00023 -0.00018 0.00004 -1.03872 D50 -1.03643 0.00000 0.00038 -0.00004 0.00034 -1.03609 D51 0.99400 0.00000 0.00012 -0.00002 0.00010 0.99410 D52 3.11800 -0.00001 -0.00009 -0.00010 -0.00019 3.11781 D53 0.00026 0.00000 0.00024 -0.00029 -0.00005 0.00021 D54 -2.20454 -0.00001 0.00018 0.00009 0.00027 -2.20427 D55 2.09979 -0.00003 0.00133 0.00002 0.00135 2.10114 D56 2.20533 0.00001 0.00011 -0.00057 -0.00046 2.20487 D57 0.00052 0.00000 0.00004 -0.00018 -0.00014 0.00039 D58 -1.97832 -0.00001 0.00120 -0.00026 0.00094 -1.97739 D59 -2.09880 0.00002 -0.00097 -0.00068 -0.00165 -2.10044 D60 1.97958 0.00000 -0.00103 -0.00030 -0.00133 1.97826 D61 0.00073 -0.00001 0.00012 -0.00037 -0.00025 0.00049 D62 -1.89070 0.00003 0.00796 0.00058 0.00854 -1.88215 D63 2.28529 0.00004 0.00813 0.00037 0.00851 2.29380 D64 0.18559 0.00005 0.00838 0.00064 0.00904 0.19463 D65 1.88963 -0.00003 -0.00823 0.00001 -0.00822 1.88141 D66 -0.18680 -0.00004 -0.00859 -0.00004 -0.00863 -0.19544 D67 -2.28649 -0.00003 -0.00833 0.00021 -0.00814 -2.29462 D68 -0.00026 0.00000 0.00020 0.00000 0.00019 -0.00007 D69 2.11118 0.00000 0.00054 0.00003 0.00057 2.11176 D70 -2.11377 0.00001 0.00022 0.00022 0.00044 -2.11332 D71 -2.11175 0.00001 -0.00027 0.00002 -0.00025 -2.11199 D72 -0.00030 0.00000 0.00008 0.00006 0.00013 -0.00017 D73 2.05794 0.00001 -0.00024 0.00024 0.00000 2.05794 D74 2.11335 -0.00001 0.00002 -0.00022 -0.00020 2.11315 D75 -2.05839 -0.00001 0.00037 -0.00019 0.00018 -2.05820 D76 -0.00015 0.00000 0.00005 0.00000 0.00005 -0.00010 D77 0.30629 0.00009 0.01402 0.00039 0.01443 0.32072 D78 -1.76594 0.00002 0.01325 0.00045 0.01368 -1.75226 D79 2.31602 0.00004 0.01278 0.00029 0.01309 2.32911 D80 -0.30577 -0.00010 -0.01393 -0.00068 -0.01461 -0.32038 D81 1.76675 -0.00006 -0.01311 -0.00096 -0.01406 1.75269 D82 -2.31554 -0.00003 -0.01273 -0.00044 -0.01319 -2.32872 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.023394 0.001800 NO RMS Displacement 0.003633 0.001200 NO Predicted change in Energy=-4.605616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077145 0.977834 0.041359 2 6 0 -1.566572 0.843942 -0.019829 3 6 0 -2.438022 3.298561 -0.028698 4 6 0 -3.526165 2.242502 0.036638 5 1 0 -3.682013 0.087053 0.096892 6 1 0 -4.557371 2.552813 0.089054 7 6 0 -1.133918 1.548512 -1.335435 8 1 0 -1.422321 0.962796 -2.229173 9 6 0 -1.655133 3.016132 -1.340819 10 1 0 -2.246636 3.282863 -2.237493 11 1 0 -2.834339 4.332341 -0.029389 12 1 0 -1.222318 -0.208295 -0.013091 13 6 0 -1.500553 3.073054 1.185788 14 1 0 -0.661209 3.789720 1.136382 15 1 0 -2.046541 3.293362 2.119227 16 6 0 -0.983860 1.617875 1.191034 17 1 0 0.119603 1.590687 1.144136 18 1 0 -1.270678 1.108576 2.127129 19 8 0 -0.472677 3.837963 -1.446367 20 8 0 0.302339 1.655884 -1.437688 21 6 0 0.696369 3.025329 -1.240511 22 1 0 1.060470 3.158650 -0.212024 23 1 0 1.414710 3.277360 -2.033795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517730 0.000000 3 C 2.408145 2.604738 0.000000 4 C 1.342023 2.408145 1.517756 0.000000 5 H 1.078165 2.249799 3.446313 2.161916 0.000000 6 H 2.161921 3.446299 2.249810 1.078159 2.616541 7 C 2.448952 1.553842 2.543800 2.843774 3.268060 8 H 2.809624 2.217236 3.365938 3.346297 3.359124 9 C 2.843799 2.543869 1.553816 2.448806 3.841193 10 H 3.346053 3.365837 2.217127 2.809131 4.209853 11 H 3.364027 3.711638 1.107144 2.202364 4.330932 12 H 2.202328 1.107139 3.711633 3.364013 2.479803 13 C 2.860998 2.535116 1.550703 2.472543 3.854954 14 H 3.865557 3.291522 2.180760 3.436756 4.890352 15 H 3.277400 3.287186 2.183316 2.762385 4.128562 16 C 2.472498 1.550714 2.535161 2.861137 3.289467 17 H 3.436700 2.180741 3.291477 3.865623 4.220180 18 H 2.762399 2.183349 3.287296 3.277676 3.313594 19 O 4.144505 3.492246 2.482604 3.750812 5.172119 20 O 3.750766 2.482418 3.491879 4.144297 4.548761 21 C 4.480496 3.371857 3.371581 4.480371 5.439885 22 H 4.684018 3.506589 3.506085 4.683843 5.658736 23 H 5.456267 4.343457 4.343318 5.456177 6.379222 6 7 8 9 10 6 H 0.000000 7 C 3.841591 0.000000 8 H 4.210804 1.106801 0.000000 9 C 3.268362 1.557435 2.249347 0.000000 10 H 3.359358 2.249405 2.462168 1.106818 0.000000 11 H 2.479837 3.513814 4.264584 2.200632 2.514463 12 H 4.330903 2.200631 2.514454 3.513847 4.264431 13 C 3.289014 2.969042 4.015130 2.531971 3.509917 14 H 4.219824 3.369918 4.460690 2.779001 3.762117 15 H 3.312746 3.976439 4.972904 3.493133 4.361326 16 C 3.854666 2.531871 3.509871 2.969176 4.015169 17 H 4.890089 2.778734 3.761781 3.369953 4.460714 18 H 4.128186 3.493078 4.361378 3.976586 4.972921 19 O 4.549050 2.385609 3.127490 1.443866 2.020136 20 O 5.172253 1.443889 2.020216 2.385656 3.127942 21 C 5.439927 2.353710 3.117747 2.353658 3.117945 22 H 5.658430 2.944475 3.880067 2.944315 3.880066 23 H 6.379436 3.157867 3.666623 3.157909 3.667012 11 12 13 14 15 11 H 0.000000 12 H 4.818324 0.000000 13 C 2.200329 3.504565 0.000000 14 H 2.525066 4.197649 1.104785 0.000000 15 H 2.513296 4.181832 1.103606 1.769605 0.000000 16 C 3.504573 2.200381 1.544197 2.196361 2.190454 17 H 4.197571 2.525126 2.196372 2.333554 2.922684 18 H 4.181897 2.513370 2.190465 2.922595 2.318472 19 O 2.798157 4.357573 2.927432 2.590071 3.935366 20 O 4.357232 2.798074 3.484453 3.479586 4.566204 21 C 3.954870 3.955281 3.273481 2.841995 4.345485 22 H 4.071909 4.072716 2.918911 2.276099 3.886695 23 H 4.815085 4.815283 4.348128 3.823869 5.406303 16 17 18 19 20 16 C 0.000000 17 H 1.104794 0.000000 18 H 1.103596 1.769630 0.000000 19 O 3.485109 3.480194 4.566863 0.000000 20 O 2.926761 2.589104 3.934698 2.315641 0.000000 21 C 3.273608 2.842077 4.345598 1.438547 1.438582 22 H 2.919220 2.276600 3.886990 2.082213 2.082144 23 H 4.348166 3.823796 5.406313 2.054647 2.054726 21 22 23 21 C 0.000000 22 H 1.099150 0.000000 23 H 1.099469 1.859685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021440 -0.670583 -0.659386 2 6 0 -0.793284 -1.302333 -0.030078 3 6 0 -0.792980 1.302405 -0.029016 4 6 0 -2.021234 0.671440 -0.658984 5 1 0 -2.801494 -1.307600 -1.044308 6 1 0 -2.801681 1.308940 -1.042289 7 6 0 0.417633 -0.778446 -0.850840 8 1 0 0.456076 -1.230466 -1.860398 9 6 0 0.417713 0.778988 -0.850356 10 1 0 0.455812 1.231702 -1.859636 11 1 0 -0.818346 2.409208 -0.039602 12 1 0 -0.818869 -2.409116 -0.041669 13 6 0 -0.693777 0.771512 1.424597 14 1 0 0.224855 1.165929 1.894809 15 1 0 -1.540490 1.158469 2.017293 16 6 0 -0.693895 -0.772685 1.423988 17 1 0 0.224761 -1.167624 1.893738 18 1 0 -1.540593 -1.160003 2.016452 19 8 0 1.675456 1.157816 -0.250922 20 8 0 1.675055 -1.157825 -0.251025 21 6 0 2.295361 -0.000116 0.335874 22 1 0 2.121266 -0.000218 1.421149 23 1 0 3.350037 -0.000237 0.025244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949161 1.1847281 1.0820075 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1679642648 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000253 0.000091 -0.000006 Ang= 0.03 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) = -0.113671471286 A.U. after 10 cycles NFock= 9 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 0.000001837 -0.000019670 -0.000088930 2 6 0.000022063 0.000013344 -0.000011052 3 6 0.000013426 0.000006253 -0.000016078 4 6 0.000007958 0.000026616 0.000068044 5 1 0.000003861 -0.000006999 0.000037457 6 1 -0.000006654 0.000006960 -0.000025371 7 6 0.000042513 -0.000016574 0.000032898 8 1 -0.000003756 0.000003541 0.000010380 9 6 0.000018913 0.000033172 0.000018537 10 1 0.000004855 -0.000010601 0.000007212 11 1 -0.000002556 -0.000006399 -0.000002456 12 1 -0.000003126 0.000003205 0.000001457 13 6 0.000011909 -0.000022517 0.000005074 14 1 -0.000002253 0.000001465 -0.000011393 15 1 -0.000004258 0.000000251 -0.000007529 16 6 -0.000006785 0.000023790 -0.000005411 17 1 -0.000002742 -0.000002395 -0.000007811 18 1 -0.000003579 -0.000004228 -0.000006567 19 8 -0.000024863 -0.000013362 -0.000003801 20 8 -0.000029198 0.000006677 -0.000025213 21 6 0.000013456 -0.000006007 0.000043604 22 1 -0.000026557 -0.000005801 -0.000019370 23 1 -0.000024465 -0.000010723 0.000006318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088930 RMS 0.000021038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047978 RMS 0.000010452 Search for a local minimum. Step number 13 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 13 DE= -3.83D-06 DEPred=-4.61D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 1.2000D+00 1.2261D-01 Trust test= 8.31D-01 RLast= 4.09D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00276 0.00510 0.00616 0.00777 0.01165 Eigenvalues --- 0.01450 0.02058 0.02685 0.03269 0.03706 Eigenvalues --- 0.04081 0.04448 0.04533 0.04902 0.05051 Eigenvalues --- 0.05229 0.05259 0.05586 0.06527 0.06944 Eigenvalues --- 0.07678 0.07799 0.07922 0.07960 0.08358 Eigenvalues --- 0.08525 0.08928 0.09291 0.09758 0.10474 Eigenvalues --- 0.10668 0.11731 0.11869 0.12085 0.15985 Eigenvalues --- 0.16310 0.18979 0.20745 0.24130 0.25775 Eigenvalues --- 0.26549 0.27068 0.27202 0.27585 0.29323 Eigenvalues --- 0.30480 0.31006 0.31019 0.31459 0.31463 Eigenvalues --- 0.31578 0.31582 0.31582 0.31583 0.31638 Eigenvalues --- 0.32618 0.34214 0.34681 0.37216 0.37570 Eigenvalues --- 0.38722 0.41124 0.62162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.79580112D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72669 0.33475 -0.07442 0.02775 -0.01478 Iteration 1 RMS(Cart)= 0.00070794 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86809 0.00000 -0.00006 0.00006 0.00000 2.86809 R2 2.53606 0.00002 0.00002 0.00002 0.00005 2.53610 R3 2.03744 0.00001 -0.00004 0.00006 0.00001 2.03745 R4 2.93634 -0.00004 -0.00003 -0.00010 -0.00013 2.93620 R5 2.09219 0.00000 0.00001 -0.00002 -0.00001 2.09218 R6 2.93043 -0.00001 -0.00005 0.00005 0.00000 2.93043 R7 2.86814 -0.00001 -0.00006 0.00004 -0.00002 2.86812 R8 2.93629 -0.00004 -0.00005 0.00001 -0.00004 2.93625 R9 2.09220 -0.00001 0.00001 -0.00003 -0.00001 2.09219 R10 2.93040 -0.00001 -0.00002 -0.00004 -0.00006 2.93034 R11 2.03742 0.00001 -0.00005 0.00006 0.00002 2.03744 R12 2.09155 -0.00001 0.00007 -0.00009 -0.00002 2.09153 R13 2.94312 0.00001 0.00004 0.00004 0.00008 2.94320 R14 2.72856 -0.00005 -0.00004 -0.00005 -0.00008 2.72847 R15 2.09158 -0.00001 0.00006 -0.00009 -0.00002 2.09156 R16 2.72851 -0.00005 -0.00005 -0.00002 -0.00007 2.72844 R17 2.08774 0.00000 -0.00005 0.00004 -0.00001 2.08773 R18 2.08551 0.00000 0.00003 -0.00003 0.00000 2.08551 R19 2.91811 -0.00002 0.00001 -0.00005 -0.00004 2.91807 R20 2.08776 0.00000 -0.00005 0.00003 -0.00002 2.08774 R21 2.08549 0.00000 0.00002 -0.00001 0.00001 2.08550 R22 2.71846 -0.00001 -0.00001 0.00001 0.00000 2.71846 R23 2.71853 -0.00002 -0.00003 0.00002 -0.00001 2.71852 R24 2.07709 -0.00003 0.00003 -0.00010 -0.00007 2.07703 R25 2.07769 -0.00002 0.00001 -0.00008 -0.00006 2.07763 A1 1.99984 -0.00001 0.00001 -0.00003 -0.00002 1.99982 A2 2.08009 0.00000 0.00007 -0.00011 -0.00004 2.08005 A3 2.20316 0.00001 -0.00009 0.00012 0.00003 2.20319 A4 1.84550 0.00000 -0.00004 -0.00012 -0.00016 1.84534 A5 1.97477 0.00000 0.00010 -0.00012 -0.00002 1.97475 A6 1.87391 0.00000 -0.00005 0.00013 0.00008 1.87399 A7 1.92786 0.00000 0.00000 0.00002 0.00001 1.92788 A8 1.90730 -0.00001 0.00007 0.00001 0.00008 1.90738 A9 1.93129 0.00000 -0.00008 0.00008 0.00000 1.93130 A10 1.84534 0.00000 -0.00011 0.00022 0.00011 1.84545 A11 1.97478 -0.00001 0.00010 -0.00012 -0.00002 1.97476 A12 1.87394 0.00000 0.00000 -0.00013 -0.00013 1.87381 A13 1.92789 0.00000 -0.00004 0.00005 0.00000 1.92789 A14 1.90745 -0.00001 0.00009 -0.00008 0.00002 1.90746 A15 1.93123 0.00001 -0.00003 0.00006 0.00003 1.93126 A16 1.99981 0.00000 0.00001 0.00000 0.00001 1.99981 A17 2.20318 0.00001 -0.00007 0.00012 0.00004 2.20322 A18 2.08008 0.00000 0.00007 -0.00010 -0.00003 2.08005 A19 1.95107 0.00000 -0.00004 -0.00004 -0.00009 1.95099 A20 1.91456 0.00000 0.00000 -0.00005 -0.00005 1.91451 A21 1.95050 -0.00001 0.00021 0.00012 0.00033 1.95083 A22 1.99181 0.00000 0.00006 -0.00007 -0.00001 1.99180 A23 1.81457 0.00000 -0.00015 0.00006 -0.00008 1.81448 A24 1.83649 0.00000 -0.00008 0.00000 -0.00008 1.83640 A25 1.91451 0.00001 0.00000 0.00004 0.00005 1.91455 A26 1.95094 0.00000 -0.00008 0.00007 0.00000 1.95094 A27 1.95077 -0.00001 0.00026 -0.00010 0.00016 1.95094 A28 1.99187 -0.00001 0.00007 -0.00011 -0.00004 1.99183 A29 1.83645 0.00000 -0.00011 0.00000 -0.00011 1.83634 A30 1.81447 0.00001 -0.00015 0.00009 -0.00006 1.81441 A31 1.90703 -0.00001 0.00006 -0.00006 -0.00001 1.90702 A32 1.91167 -0.00001 0.00004 -0.00012 -0.00009 1.91158 A33 1.91982 0.00000 0.00001 -0.00005 -0.00004 1.91978 A34 1.85896 0.00000 -0.00008 0.00010 0.00002 1.85898 A35 1.93611 0.00000 0.00002 0.00008 0.00010 1.93621 A36 1.92920 0.00000 -0.00004 0.00006 0.00001 1.92921 A37 1.91976 0.00001 0.00001 0.00005 0.00006 1.91982 A38 1.90698 -0.00001 0.00006 -0.00011 -0.00005 1.90694 A39 1.91171 0.00000 0.00001 -0.00007 -0.00006 1.91165 A40 1.93611 0.00000 0.00005 -0.00001 0.00004 1.93615 A41 1.92923 0.00000 -0.00006 0.00008 0.00002 1.92925 A42 1.85900 0.00000 -0.00007 0.00005 -0.00002 1.85898 A43 1.91084 -0.00002 -0.00020 -0.00002 -0.00024 1.91060 A44 1.91085 -0.00001 -0.00022 -0.00001 -0.00026 1.91059 A45 1.87083 0.00002 -0.00028 0.00000 -0.00030 1.87053 A46 1.91196 -0.00001 0.00023 -0.00012 0.00011 1.91206 A47 1.87361 -0.00001 -0.00002 -0.00007 -0.00009 1.87353 A48 1.91182 0.00000 0.00017 0.00000 0.00017 1.91199 A49 1.87368 -0.00001 -0.00007 -0.00004 -0.00010 1.87358 A50 2.01628 0.00002 -0.00006 0.00022 0.00016 2.01645 D1 -1.03086 0.00000 0.00013 -0.00084 -0.00071 -1.03157 D2 3.14005 -0.00001 0.00010 -0.00071 -0.00061 3.13944 D3 1.00400 -0.00001 0.00017 -0.00083 -0.00066 1.00333 D4 2.12492 0.00001 0.00053 0.00043 0.00096 2.12588 D5 0.01264 0.00001 0.00050 0.00056 0.00106 0.01370 D6 -2.12341 0.00000 0.00057 0.00044 0.00101 -2.12241 D7 -0.00022 0.00001 -0.00025 0.00117 0.00092 0.00071 D8 -3.12466 0.00000 -0.00090 0.00023 -0.00067 -3.12533 D9 3.12602 -0.00001 -0.00068 -0.00021 -0.00089 3.12514 D10 0.00158 -0.00002 -0.00133 -0.00115 -0.00248 -0.00090 D11 -1.25121 0.00000 -0.00002 0.00020 0.00018 -1.25103 D12 0.97637 0.00000 0.00004 0.00003 0.00007 0.97644 D13 3.00626 0.00000 0.00006 0.00007 0.00013 3.00639 D14 0.89123 0.00000 0.00008 -0.00001 0.00007 0.89130 D15 3.11881 0.00000 0.00013 -0.00017 -0.00004 3.11876 D16 -1.13449 0.00000 0.00016 -0.00013 0.00002 -1.13447 D17 3.01986 0.00000 0.00003 0.00011 0.00014 3.02000 D18 -1.03574 0.00000 0.00008 -0.00006 0.00002 -1.03572 D19 0.99415 0.00000 0.00011 -0.00002 0.00009 0.99423 D20 -0.95496 0.00000 0.00004 -0.00010 -0.00006 -0.95501 D21 -3.08418 0.00000 -0.00006 -0.00005 -0.00011 -3.08429 D22 1.16877 0.00000 -0.00002 -0.00001 -0.00003 1.16874 D23 1.03885 0.00000 0.00000 -0.00017 -0.00016 1.03869 D24 -1.09037 0.00000 -0.00010 -0.00012 -0.00022 -1.09059 D25 -3.12061 0.00000 -0.00006 -0.00008 -0.00014 -3.12075 D26 -3.11777 0.00000 0.00000 -0.00009 -0.00009 -3.11786 D27 1.03620 0.00000 -0.00010 -0.00004 -0.00015 1.03605 D28 -0.99404 0.00000 -0.00006 0.00000 -0.00007 -0.99411 D29 1.03128 -0.00001 0.00022 -0.00088 -0.00066 1.03061 D30 -2.12615 0.00000 0.00082 -0.00001 0.00081 -2.12535 D31 -3.13969 -0.00001 0.00015 -0.00075 -0.00060 -3.14029 D32 -0.01394 0.00000 0.00074 0.00012 0.00087 -0.01307 D33 -1.00368 0.00000 0.00017 -0.00084 -0.00067 -1.00436 D34 2.12207 0.00001 0.00077 0.00003 0.00080 2.12287 D35 -0.97674 0.00000 -0.00003 0.00005 0.00002 -0.97672 D36 1.25078 0.00000 0.00001 -0.00001 0.00001 1.25078 D37 -3.00672 0.00000 -0.00005 0.00009 0.00004 -3.00669 D38 -3.11911 0.00000 -0.00005 0.00003 -0.00002 -3.11913 D39 -0.89160 0.00000 -0.00001 -0.00003 -0.00003 -0.89163 D40 1.13409 0.00000 -0.00007 0.00007 0.00000 1.13408 D41 1.03540 0.00000 -0.00005 -0.00002 -0.00007 1.03533 D42 -3.02027 0.00000 0.00000 -0.00008 -0.00008 -3.02035 D43 -0.99458 0.00000 -0.00007 0.00001 -0.00005 -0.99464 D44 3.08428 0.00000 0.00010 -0.00003 0.00007 3.08435 D45 -1.16872 0.00000 0.00006 -0.00002 0.00004 -1.16868 D46 0.95499 0.00000 0.00004 -0.00007 -0.00003 0.95497 D47 1.09057 0.00000 0.00019 -0.00019 0.00000 1.09057 D48 3.12076 0.00000 0.00015 -0.00018 -0.00003 3.12073 D49 -1.03872 0.00000 0.00013 -0.00022 -0.00009 -1.03881 D50 -1.03609 0.00000 0.00020 -0.00023 -0.00003 -1.03613 D51 0.99410 0.00000 0.00016 -0.00022 -0.00006 0.99404 D52 3.11781 0.00000 0.00014 -0.00026 -0.00013 3.11768 D53 0.00021 0.00000 -0.00005 0.00016 0.00011 0.00032 D54 -2.20427 0.00000 -0.00001 0.00011 0.00010 -2.20417 D55 2.10114 -0.00001 0.00020 0.00006 0.00026 2.10140 D56 2.20487 0.00000 -0.00006 0.00000 -0.00005 2.20482 D57 0.00039 0.00000 -0.00002 -0.00004 -0.00006 0.00033 D58 -1.97739 -0.00001 0.00019 -0.00009 0.00010 -1.97729 D59 -2.10044 0.00001 -0.00025 0.00004 -0.00021 -2.10065 D60 1.97826 0.00000 -0.00021 0.00000 -0.00021 1.97805 D61 0.00049 0.00000 -0.00001 -0.00005 -0.00006 0.00043 D62 -1.88215 0.00001 0.00152 0.00007 0.00159 -1.88056 D63 2.29380 0.00001 0.00155 0.00002 0.00157 2.29537 D64 0.19463 0.00001 0.00158 0.00008 0.00166 0.19629 D65 1.88141 0.00000 -0.00150 0.00000 -0.00150 1.87991 D66 -0.19544 0.00000 -0.00157 0.00000 -0.00157 -0.19701 D67 -2.29462 0.00000 -0.00154 0.00009 -0.00145 -2.29607 D68 -0.00007 0.00000 -0.00010 0.00033 0.00023 0.00016 D69 2.11176 0.00000 0.00002 0.00022 0.00024 2.11200 D70 -2.11332 0.00000 -0.00007 0.00033 0.00025 -2.11307 D71 -2.11199 0.00001 -0.00019 0.00039 0.00020 -2.11179 D72 -0.00017 0.00000 -0.00007 0.00028 0.00021 0.00004 D73 2.05794 0.00001 -0.00016 0.00038 0.00022 2.05816 D74 2.11315 0.00000 -0.00007 0.00018 0.00011 2.11326 D75 -2.05820 -0.00001 0.00004 0.00007 0.00012 -2.05809 D76 -0.00010 0.00000 -0.00005 0.00018 0.00013 0.00003 D77 0.32072 0.00001 0.00260 0.00005 0.00264 0.32336 D78 -1.75226 0.00001 0.00242 0.00012 0.00254 -1.74971 D79 2.32911 0.00000 0.00236 -0.00003 0.00233 2.33144 D80 -0.32038 -0.00001 -0.00259 -0.00008 -0.00267 -0.32305 D81 1.75269 -0.00001 -0.00239 -0.00023 -0.00262 1.75006 D82 -2.32872 0.00000 -0.00240 0.00002 -0.00238 -2.33110 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004586 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-2.224626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076985 0.977867 0.041129 2 6 0 -1.566410 0.843983 -0.020060 3 6 0 -2.437854 3.298612 -0.028800 4 6 0 -3.525969 2.242576 0.037127 5 1 0 -3.681770 0.087086 0.097674 6 1 0 -4.557196 2.552923 0.089089 7 6 0 -1.134035 1.548423 -1.335743 8 1 0 -1.422721 0.962618 -2.229320 9 6 0 -1.655341 3.016054 -1.341092 10 1 0 -2.247110 3.282640 -2.237620 11 1 0 -2.834187 4.332378 -0.029491 12 1 0 -1.222169 -0.208253 -0.013300 13 6 0 -1.500099 3.073197 1.185439 14 1 0 -0.660759 3.789839 1.135746 15 1 0 -2.045910 3.293650 2.118945 16 6 0 -0.983582 1.617977 1.190709 17 1 0 0.119865 1.590618 1.143753 18 1 0 -1.270412 1.108723 2.126829 19 8 0 -0.472911 3.837775 -1.447272 20 8 0 0.302112 1.655972 -1.438722 21 6 0 0.695882 3.025217 -1.239682 22 1 0 1.058044 3.157851 -0.210459 23 1 0 1.415540 3.277790 -2.031550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517730 0.000000 3 C 2.408159 2.604745 0.000000 4 C 1.342047 2.408154 1.517745 0.000000 5 H 1.078172 2.249778 3.446334 2.161962 0.000000 6 H 2.161973 3.446330 2.249791 1.078167 2.616639 7 C 2.448747 1.553772 2.543856 2.843936 3.268202 8 H 2.809227 2.217103 3.365954 3.346450 3.359279 9 C 2.843555 2.543801 1.553794 2.448878 3.841264 10 H 3.345649 3.365705 2.217098 2.809215 4.209918 11 H 3.364028 3.711637 1.107138 2.202334 4.330944 12 H 2.202314 1.107135 3.711635 3.364016 2.479754 13 C 2.861192 2.535157 1.550668 2.472387 3.854838 14 H 3.865685 3.291529 2.180721 3.436629 4.890244 15 H 3.277695 3.287268 2.183221 2.762118 4.128393 16 C 2.472571 1.550715 2.535083 2.860875 3.289160 17 H 3.436727 2.180700 3.291513 3.865460 4.219872 18 H 2.762421 2.183308 3.287137 3.277195 3.312983 19 O 4.144346 3.492201 2.482692 3.750902 5.172166 20 O 3.750743 2.482600 3.491928 4.144447 4.548981 21 C 4.479580 3.370938 3.370650 4.479598 5.439207 22 H 4.681248 3.503997 3.503443 4.681047 5.656003 23 H 5.456044 4.342987 4.342821 5.456153 6.379401 6 7 8 9 10 6 H 0.000000 7 C 3.841510 0.000000 8 H 4.210584 1.106791 0.000000 9 C 3.268130 1.557475 2.249368 0.000000 10 H 3.358953 2.249405 2.462151 1.106806 0.000000 11 H 2.479775 3.513861 4.264594 2.200611 2.514447 12 H 4.330934 2.200576 2.514340 3.513805 4.264322 13 C 3.289150 2.969056 4.015109 2.531941 3.509874 14 H 4.219915 3.369895 4.460654 2.778969 3.762095 15 H 3.312937 3.976456 4.972874 3.493059 4.361222 16 C 3.854661 2.531884 3.509834 2.969158 4.015102 17 H 4.890118 2.778840 3.761858 3.370116 4.460851 18 H 4.128080 3.493042 4.361258 3.976500 4.972752 19 O 4.548916 2.385509 3.127341 1.443828 2.020051 20 O 5.172195 1.443845 2.020107 2.385576 3.127749 21 C 5.439074 2.353453 3.118040 2.353427 3.118228 22 H 5.655669 2.943082 3.879309 2.942940 3.879303 23 H 6.379352 3.158352 3.668087 3.158409 3.668446 11 12 13 14 15 11 H 0.000000 12 H 4.818319 0.000000 13 C 2.200314 3.504587 0.000000 14 H 2.525058 4.197645 1.104780 0.000000 15 H 2.513188 4.181906 1.103604 1.769612 0.000000 16 C 3.504512 2.200381 1.544177 2.196411 2.190444 17 H 4.197640 2.525027 2.196375 2.333669 2.922653 18 H 4.181753 2.513345 2.190463 2.922722 2.318483 19 O 2.798278 4.357523 2.927603 2.590283 3.935517 20 O 4.357230 2.798320 3.484639 3.479712 4.566419 21 C 3.954064 3.954524 3.271979 2.840384 4.343944 22 H 4.069610 4.070491 2.915440 2.272874 3.883180 23 H 4.814622 4.814908 4.346473 3.821646 5.404488 16 17 18 19 20 16 C 0.000000 17 H 1.104785 0.000000 18 H 1.103599 1.769613 0.000000 19 O 3.485288 3.480591 4.567048 0.000000 20 O 2.927176 2.589723 3.935158 2.315383 0.000000 21 C 3.272266 2.840886 4.344267 1.438549 1.438577 22 H 2.915942 2.273827 3.883754 2.082265 2.082236 23 H 4.346691 3.822025 5.404749 2.054559 2.054620 21 22 23 21 C 0.000000 22 H 1.099114 0.000000 23 H 1.099435 1.859721 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021210 -0.670742 -0.659413 2 6 0 -0.793124 -1.302353 -0.029829 3 6 0 -0.792864 1.302391 -0.029221 4 6 0 -2.021314 0.671305 -0.658658 5 1 0 -2.801659 -1.307871 -1.043366 6 1 0 -2.801497 1.308767 -1.042588 7 6 0 0.417660 -0.778681 -0.850789 8 1 0 0.455876 -1.230912 -1.860250 9 6 0 0.417659 0.778793 -0.850657 10 1 0 0.455542 1.231239 -1.860052 11 1 0 -0.818240 2.409185 -0.040062 12 1 0 -0.818733 -2.409134 -0.041166 13 6 0 -0.693442 0.771808 1.424454 14 1 0 0.225272 1.166304 1.894428 15 1 0 -1.540066 1.158977 2.017136 16 6 0 -0.693736 -0.772369 1.424116 17 1 0 0.224832 -1.167365 1.893968 18 1 0 -1.540510 -1.159506 2.016593 19 8 0 1.675597 1.157654 -0.251744 20 8 0 1.675335 -1.157728 -0.251401 21 6 0 2.294384 -0.000002 0.336776 22 1 0 2.118017 0.000134 1.421647 23 1 0 3.349627 -0.000131 0.028199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948459 1.1848787 1.0821913 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1785121593 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\Exo\E2 Exo Product Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000004 -0.000005 Ang= 0.01 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) = -0.113671557499 A.U. after 9 cycles NFock= 8 Conv=0.55D-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 -0.000008203 0.000007859 0.000085113 2 6 0.000012409 0.000004983 -0.000021425 3 6 0.000001372 0.000005081 0.000001270 4 6 -0.000003667 -0.000008181 -0.000088281 5 1 -0.000000368 -0.000001404 -0.000016005 6 1 -0.000000329 0.000001235 0.000019491 7 6 0.000015679 -0.000020352 0.000000908 8 1 -0.000003142 0.000001423 -0.000002912 9 6 -0.000007446 0.000028711 -0.000000217 10 1 0.000000798 -0.000007088 0.000001843 11 1 -0.000002616 -0.000000714 -0.000002971 12 1 -0.000001288 -0.000001007 0.000004779 13 6 0.000007072 -0.000016635 0.000018071 14 1 0.000001935 0.000000279 -0.000002604 15 1 0.000000701 0.000000880 0.000002520 16 6 -0.000003121 0.000005033 0.000000319 17 1 0.000003042 -0.000001750 -0.000001916 18 1 -0.000003771 -0.000001170 -0.000003210 19 8 -0.000017508 0.000008687 0.000011253 20 8 -0.000010664 -0.000002872 0.000000086 21 6 0.000039099 0.000004843 -0.000000677 22 1 -0.000008849 -0.000002479 -0.000007398 23 1 -0.000011138 -0.000005362 0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088281 RMS 0.000017627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018355 RMS 0.000004940 Search for a local minimum. Step number 14 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 13 14 DE= -8.62D-08 DEPred=-2.22D-07 R= 3.88D-01 Trust test= 3.88D-01 RLast= 8.39D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00538 0.00770 0.00817 0.01442 Eigenvalues --- 0.01797 0.02060 0.02691 0.03263 0.03711 Eigenvalues --- 0.04080 0.04452 0.04546 0.04851 0.05051 Eigenvalues --- 0.05232 0.05265 0.05589 0.06515 0.06945 Eigenvalues --- 0.07629 0.07799 0.07897 0.07964 0.08323 Eigenvalues --- 0.08533 0.08923 0.09239 0.09746 0.10470 Eigenvalues --- 0.10675 0.11727 0.11867 0.12083 0.15985 Eigenvalues --- 0.16319 0.18977 0.20889 0.24094 0.25783 Eigenvalues --- 0.26560 0.27116 0.27234 0.27611 0.29286 Eigenvalues --- 0.30531 0.30928 0.31033 0.31460 0.31467 Eigenvalues --- 0.31578 0.31582 0.31582 0.31586 0.31644 Eigenvalues --- 0.32630 0.34527 0.34818 0.37215 0.37654 Eigenvalues --- 0.38850 0.40680 0.62199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.80476573D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.49041 0.48789 0.08735 -0.05854 -0.00712 Iteration 1 RMS(Cart)= 0.00014258 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86809 0.00001 0.00000 0.00001 0.00001 2.86810 R2 2.53610 0.00000 -0.00001 0.00001 0.00000 2.53610 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.93620 0.00000 0.00008 -0.00008 0.00000 2.93621 R5 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R6 2.93043 0.00000 0.00000 -0.00004 -0.00004 2.93039 R7 2.86812 0.00000 0.00001 -0.00002 -0.00001 2.86811 R8 2.93625 -0.00001 0.00003 -0.00008 -0.00005 2.93620 R9 2.09219 0.00000 0.00001 -0.00001 0.00000 2.09218 R10 2.93034 0.00002 0.00005 -0.00001 0.00005 2.93039 R11 2.03744 0.00000 0.00000 0.00001 0.00001 2.03745 R12 2.09153 0.00000 0.00001 -0.00001 0.00000 2.09153 R13 2.94320 0.00002 0.00000 0.00004 0.00004 2.94324 R14 2.72847 -0.00001 0.00001 -0.00004 -0.00003 2.72844 R15 2.09156 0.00000 0.00000 -0.00002 -0.00001 2.09155 R16 2.72844 0.00000 0.00000 -0.00003 -0.00003 2.72841 R17 2.08773 0.00000 -0.00001 0.00001 0.00000 2.08773 R18 2.08551 0.00000 0.00001 -0.00001 0.00000 2.08551 R19 2.91807 -0.00001 0.00001 -0.00004 -0.00002 2.91805 R20 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 R21 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R22 2.71846 0.00002 0.00001 0.00002 0.00003 2.71849 R23 2.71852 0.00001 0.00001 -0.00001 0.00000 2.71852 R24 2.07703 -0.00001 0.00003 -0.00006 -0.00003 2.07700 R25 2.07763 -0.00001 0.00003 -0.00005 -0.00002 2.07761 A1 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.08005 0.00000 0.00001 -0.00001 0.00000 2.08005 A3 2.20319 0.00000 0.00000 0.00001 0.00001 2.20320 A4 1.84534 0.00000 0.00009 0.00000 0.00009 1.84543 A5 1.97475 0.00000 0.00001 -0.00002 -0.00001 1.97474 A6 1.87399 0.00000 -0.00006 -0.00003 -0.00010 1.87389 A7 1.92788 0.00000 -0.00001 0.00002 0.00002 1.92789 A8 1.90738 0.00000 -0.00001 0.00002 0.00001 1.90739 A9 1.93130 0.00000 -0.00002 0.00001 -0.00001 1.93128 A10 1.84545 0.00000 -0.00007 -0.00001 -0.00009 1.84536 A11 1.97476 0.00000 0.00001 -0.00003 -0.00001 1.97475 A12 1.87381 0.00000 0.00008 0.00001 0.00009 1.87390 A13 1.92789 0.00000 -0.00002 0.00002 -0.00001 1.92789 A14 1.90746 0.00000 0.00002 -0.00002 0.00000 1.90746 A15 1.93126 0.00000 -0.00001 0.00003 0.00002 1.93128 A16 1.99981 0.00000 -0.00001 0.00000 0.00000 1.99981 A17 2.20322 0.00000 -0.00001 0.00000 0.00000 2.20322 A18 2.08005 0.00000 0.00000 -0.00001 -0.00001 2.08005 A19 1.95099 0.00000 0.00003 -0.00002 0.00001 1.95100 A20 1.91451 0.00000 0.00002 0.00000 0.00002 1.91453 A21 1.95083 0.00000 -0.00001 0.00002 0.00002 1.95085 A22 1.99180 0.00000 0.00001 -0.00004 -0.00002 1.99178 A23 1.81448 0.00000 -0.00004 0.00004 0.00000 1.81448 A24 1.83640 0.00000 -0.00001 0.00000 -0.00003 1.83637 A25 1.91455 0.00000 -0.00003 0.00000 -0.00003 1.91452 A26 1.95094 0.00000 -0.00002 0.00001 -0.00001 1.95093 A27 1.95094 0.00000 0.00007 -0.00004 0.00004 1.95097 A28 1.99183 0.00000 0.00002 -0.00006 -0.00003 1.99180 A29 1.83634 0.00000 0.00002 0.00001 0.00001 1.83635 A30 1.81441 0.00000 -0.00005 0.00008 0.00003 1.81445 A31 1.90702 0.00000 0.00002 -0.00007 -0.00005 1.90697 A32 1.91158 0.00000 0.00003 -0.00002 0.00001 1.91159 A33 1.91978 0.00000 0.00002 0.00001 0.00003 1.91982 A34 1.85898 0.00000 -0.00003 0.00003 0.00001 1.85899 A35 1.93621 0.00000 -0.00003 0.00001 -0.00002 1.93618 A36 1.92921 0.00000 -0.00001 0.00003 0.00002 1.92924 A37 1.91982 0.00000 -0.00004 0.00001 -0.00002 1.91980 A38 1.90694 0.00000 0.00005 -0.00004 0.00001 1.90695 A39 1.91165 0.00000 0.00000 -0.00005 -0.00005 1.91160 A40 1.93615 0.00000 0.00001 0.00003 0.00004 1.93619 A41 1.92925 0.00000 -0.00002 0.00002 0.00000 1.92924 A42 1.85898 0.00000 -0.00001 0.00003 0.00002 1.85901 A43 1.91060 0.00000 0.00001 0.00000 -0.00003 1.91057 A44 1.91059 0.00000 0.00002 0.00000 -0.00002 1.91057 A45 1.87053 0.00000 -0.00001 0.00001 -0.00003 1.87050 A46 1.91206 0.00000 0.00005 -0.00006 0.00000 1.91206 A47 1.87353 0.00000 0.00000 -0.00002 -0.00002 1.87351 A48 1.91199 0.00000 0.00002 -0.00002 0.00001 1.91200 A49 1.87358 0.00000 0.00000 -0.00004 -0.00003 1.87354 A50 2.01645 0.00001 -0.00005 0.00012 0.00006 2.01651 D1 -1.03157 0.00001 0.00044 0.00010 0.00055 -1.03102 D2 3.13944 0.00001 0.00038 0.00008 0.00047 3.13990 D3 1.00333 0.00001 0.00045 0.00011 0.00056 1.00389 D4 2.12588 0.00000 -0.00038 0.00018 -0.00020 2.12568 D5 0.01370 -0.00001 -0.00044 0.00016 -0.00028 0.01342 D6 -2.12241 0.00000 -0.00038 0.00019 -0.00019 -2.12260 D7 0.00071 -0.00002 -0.00061 -0.00016 -0.00078 -0.00007 D8 -3.12533 0.00000 -0.00002 0.00013 0.00011 -3.12522 D9 3.12514 0.00000 0.00028 -0.00025 0.00003 3.12517 D10 -0.00090 0.00002 0.00088 0.00005 0.00092 0.00002 D11 -1.25103 0.00000 -0.00005 0.00011 0.00006 -1.25097 D12 0.97644 0.00000 0.00000 0.00005 0.00005 0.97649 D13 3.00639 0.00000 -0.00001 0.00006 0.00004 3.00643 D14 0.89130 0.00000 0.00001 0.00011 0.00012 0.89142 D15 3.11876 0.00000 0.00007 0.00004 0.00011 3.11888 D16 -1.13447 0.00000 0.00005 0.00006 0.00010 -1.13437 D17 3.02000 0.00000 -0.00003 0.00014 0.00012 3.02012 D18 -1.03572 0.00000 0.00003 0.00008 0.00011 -1.03561 D19 0.99423 0.00000 0.00001 0.00009 0.00010 0.99433 D20 -0.95501 0.00000 0.00003 0.00001 0.00004 -0.95497 D21 -3.08429 0.00000 0.00001 -0.00001 0.00000 -3.08429 D22 1.16874 0.00000 -0.00001 0.00001 -0.00001 1.16873 D23 1.03869 0.00000 0.00011 0.00000 0.00011 1.03879 D24 -1.09059 0.00000 0.00008 -0.00002 0.00006 -1.09053 D25 -3.12075 0.00000 0.00006 0.00000 0.00006 -3.12069 D26 -3.11786 0.00000 0.00008 0.00005 0.00013 -3.11773 D27 1.03605 0.00000 0.00006 0.00003 0.00008 1.03613 D28 -0.99411 0.00000 0.00003 0.00005 0.00008 -0.99403 D29 1.03061 0.00002 0.00045 0.00010 0.00055 1.03117 D30 -2.12535 0.00000 -0.00010 -0.00017 -0.00027 -2.12562 D31 -3.14029 0.00001 0.00039 0.00010 0.00048 -3.13981 D32 -0.01307 -0.00001 -0.00016 -0.00018 -0.00034 -0.01341 D33 -1.00436 0.00001 0.00043 0.00012 0.00056 -1.00380 D34 2.12287 0.00000 -0.00012 -0.00015 -0.00026 2.12260 D35 -0.97672 0.00000 0.00000 0.00005 0.00005 -0.97667 D36 1.25078 0.00000 -0.00001 -0.00001 -0.00003 1.25076 D37 -3.00669 0.00000 -0.00004 0.00007 0.00003 -3.00666 D38 -3.11913 0.00000 0.00004 0.00008 0.00012 -3.11901 D39 -0.89163 0.00000 0.00003 0.00002 0.00005 -0.89158 D40 1.13408 0.00000 0.00000 0.00010 0.00010 1.13419 D41 1.03533 0.00000 0.00006 0.00005 0.00011 1.03544 D42 -3.02035 0.00000 0.00005 -0.00002 0.00003 -3.02032 D43 -0.99464 0.00000 0.00002 0.00006 0.00009 -0.99455 D44 3.08435 0.00000 0.00002 -0.00001 0.00001 3.08435 D45 -1.16868 0.00000 0.00002 -0.00002 -0.00001 -1.16869 D46 0.95497 0.00000 0.00004 0.00001 0.00005 0.95501 D47 1.09057 0.00000 0.00005 0.00001 0.00006 1.09063 D48 3.12073 0.00000 0.00005 0.00000 0.00005 3.12078 D49 -1.03881 0.00000 0.00007 0.00003 0.00010 -1.03871 D50 -1.03613 0.00000 0.00008 -0.00002 0.00006 -1.03606 D51 0.99404 0.00000 0.00008 -0.00003 0.00005 0.99408 D52 3.11768 0.00000 0.00010 0.00000 0.00010 3.11778 D53 0.00032 0.00000 -0.00011 -0.00010 -0.00022 0.00010 D54 -2.20417 0.00000 -0.00007 -0.00008 -0.00015 -2.20432 D55 2.10140 0.00000 -0.00004 -0.00015 -0.00018 2.10122 D56 2.20482 0.00000 -0.00005 -0.00016 -0.00020 2.20461 D57 0.00033 0.00000 -0.00001 -0.00013 -0.00014 0.00019 D58 -1.97729 0.00000 0.00003 -0.00020 -0.00017 -1.97745 D59 -2.10065 0.00000 -0.00010 -0.00013 -0.00023 -2.10088 D60 1.97805 0.00000 -0.00006 -0.00011 -0.00017 1.97788 D61 0.00043 0.00000 -0.00002 -0.00017 -0.00020 0.00023 D62 -1.88056 0.00000 0.00019 0.00010 0.00029 -1.88027 D63 2.29537 0.00000 0.00018 0.00009 0.00027 2.29565 D64 0.19629 0.00000 0.00019 0.00012 0.00031 0.19660 D65 1.87991 0.00000 -0.00015 0.00016 0.00001 1.87992 D66 -0.19701 0.00000 -0.00015 0.00017 0.00002 -0.19699 D67 -2.29607 0.00000 -0.00016 0.00020 0.00004 -2.29603 D68 0.00016 0.00000 -0.00017 -0.00004 -0.00020 -0.00004 D69 2.11200 0.00000 -0.00012 -0.00006 -0.00018 2.11182 D70 -2.11307 0.00000 -0.00013 0.00001 -0.00013 -2.11320 D71 -2.11179 0.00000 -0.00018 0.00003 -0.00015 -2.11194 D72 0.00004 0.00000 -0.00013 0.00001 -0.00012 -0.00008 D73 2.05816 0.00000 -0.00015 0.00008 -0.00007 2.05809 D74 2.11326 0.00000 -0.00012 -0.00003 -0.00015 2.11311 D75 -2.05809 0.00000 -0.00007 -0.00005 -0.00013 -2.05822 D76 0.00003 0.00000 -0.00009 0.00001 -0.00008 -0.00005 D77 0.32336 0.00000 0.00027 -0.00010 0.00017 0.32352 D78 -1.74971 0.00000 0.00022 -0.00005 0.00017 -1.74954 D79 2.33144 -0.00001 0.00027 -0.00015 0.00011 2.33155 D80 -0.32305 0.00000 -0.00029 -0.00002 -0.00031 -0.32336 D81 1.75006 0.00000 -0.00023 -0.00009 -0.00032 1.74974 D82 -2.33110 0.00000 -0.00028 0.00002 -0.00026 -2.33136 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-5.454304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5538 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5538 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5575 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4438 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4438 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4385 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4386 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5813 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1779 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2336 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7302 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1449 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3715 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4592 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2848 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.6551 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.7364 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1452 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3614 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4602 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.2896 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.653 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5808 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2352 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1782 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.7833 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6934 -DE/DX = 0.0 ! ! A21 A(2,7,20) 111.7745 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.1216 -DE/DX = 0.0 ! ! A23 A(8,7,20) 103.9623 -DE/DX = 0.0 ! ! A24 A(9,7,20) 105.218 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6958 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.7804 -DE/DX = 0.0 ! ! A27 A(3,9,19) 111.7805 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.1236 -DE/DX = 0.0 ! ! A29 A(7,9,19) 105.2146 -DE/DX = 0.0 ! ! A30 A(10,9,19) 103.9583 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2644 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5255 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9955 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5118 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9364 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5359 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9978 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2593 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5294 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9333 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5377 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5119 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.4694 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.4687 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1733 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5532 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.3452 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5489 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3481 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5339 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.1045 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.8765 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.4867 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8039 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7849 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.6049 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0404 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0683 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0571 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0516 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6785 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.9456 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.2535 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.0678 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.692 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0002 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0333 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3426 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.9653 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7182 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.717 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9639 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5123 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4864 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8056 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.6402 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.361 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9581 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.0499 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7735 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9255 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7489 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5453 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6313 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9619 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6646 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.2705 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.7131 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0866 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.9782 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3202 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.0533 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.9884 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.72 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9603 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7155 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4849 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8046 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.5195 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3656 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9541 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.6299 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0183 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.2895 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 120.4015 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.3267 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0188 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -113.2902 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -120.3585 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 113.3336 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0246 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -107.7482 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 131.5151 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.2465 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 107.711 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.2877 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -131.5552 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0093 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 121.0085 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.07 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.9968 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0024 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9239 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0811 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9197 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0018 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 18.5269 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -100.2512 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 133.5815 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -18.5096 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 100.2713 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -133.5622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076985 0.977867 0.041129 2 6 0 -1.566410 0.843983 -0.020060 3 6 0 -2.437854 3.298612 -0.028800 4 6 0 -3.525969 2.242576 0.037127 5 1 0 -3.681770 0.087086 0.097674 6 1 0 -4.557196 2.552923 0.089089 7 6 0 -1.134035 1.548423 -1.335743 8 1 0 -1.422721 0.962618 -2.229320 9 6 0 -1.655341 3.016054 -1.341092 10 1 0 -2.247110 3.282640 -2.237620 11 1 0 -2.834187 4.332378 -0.029491 12 1 0 -1.222169 -0.208253 -0.013300 13 6 0 -1.500099 3.073197 1.185439 14 1 0 -0.660759 3.789839 1.135746 15 1 0 -2.045910 3.293650 2.118945 16 6 0 -0.983582 1.617977 1.190709 17 1 0 0.119865 1.590618 1.143753 18 1 0 -1.270412 1.108723 2.126829 19 8 0 -0.472911 3.837775 -1.447272 20 8 0 0.302112 1.655972 -1.438722 21 6 0 0.695882 3.025217 -1.239682 22 1 0 1.058044 3.157851 -0.210459 23 1 0 1.415540 3.277790 -2.031550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517730 0.000000 3 C 2.408159 2.604745 0.000000 4 C 1.342047 2.408154 1.517745 0.000000 5 H 1.078172 2.249778 3.446334 2.161962 0.000000 6 H 2.161973 3.446330 2.249791 1.078167 2.616639 7 C 2.448747 1.553772 2.543856 2.843936 3.268202 8 H 2.809227 2.217103 3.365954 3.346450 3.359279 9 C 2.843555 2.543801 1.553794 2.448878 3.841264 10 H 3.345649 3.365705 2.217098 2.809215 4.209918 11 H 3.364028 3.711637 1.107138 2.202334 4.330944 12 H 2.202314 1.107135 3.711635 3.364016 2.479754 13 C 2.861192 2.535157 1.550668 2.472387 3.854838 14 H 3.865685 3.291529 2.180721 3.436629 4.890244 15 H 3.277695 3.287268 2.183221 2.762118 4.128393 16 C 2.472571 1.550715 2.535083 2.860875 3.289160 17 H 3.436727 2.180700 3.291513 3.865460 4.219872 18 H 2.762421 2.183308 3.287137 3.277195 3.312983 19 O 4.144346 3.492201 2.482692 3.750902 5.172166 20 O 3.750743 2.482600 3.491928 4.144447 4.548981 21 C 4.479580 3.370938 3.370650 4.479598 5.439207 22 H 4.681248 3.503997 3.503443 4.681047 5.656003 23 H 5.456044 4.342987 4.342821 5.456153 6.379401 6 7 8 9 10 6 H 0.000000 7 C 3.841510 0.000000 8 H 4.210584 1.106791 0.000000 9 C 3.268130 1.557475 2.249368 0.000000 10 H 3.358953 2.249405 2.462151 1.106806 0.000000 11 H 2.479775 3.513861 4.264594 2.200611 2.514447 12 H 4.330934 2.200576 2.514340 3.513805 4.264322 13 C 3.289150 2.969056 4.015109 2.531941 3.509874 14 H 4.219915 3.369895 4.460654 2.778969 3.762095 15 H 3.312937 3.976456 4.972874 3.493059 4.361222 16 C 3.854661 2.531884 3.509834 2.969158 4.015102 17 H 4.890118 2.778840 3.761858 3.370116 4.460851 18 H 4.128080 3.493042 4.361258 3.976500 4.972752 19 O 4.548916 2.385509 3.127341 1.443828 2.020051 20 O 5.172195 1.443845 2.020107 2.385576 3.127749 21 C 5.439074 2.353453 3.118040 2.353427 3.118228 22 H 5.655669 2.943082 3.879309 2.942940 3.879303 23 H 6.379352 3.158352 3.668087 3.158409 3.668446 11 12 13 14 15 11 H 0.000000 12 H 4.818319 0.000000 13 C 2.200314 3.504587 0.000000 14 H 2.525058 4.197645 1.104780 0.000000 15 H 2.513188 4.181906 1.103604 1.769612 0.000000 16 C 3.504512 2.200381 1.544177 2.196411 2.190444 17 H 4.197640 2.525027 2.196375 2.333669 2.922653 18 H 4.181753 2.513345 2.190463 2.922722 2.318483 19 O 2.798278 4.357523 2.927603 2.590283 3.935517 20 O 4.357230 2.798320 3.484639 3.479712 4.566419 21 C 3.954064 3.954524 3.271979 2.840384 4.343944 22 H 4.069610 4.070491 2.915440 2.272874 3.883180 23 H 4.814622 4.814908 4.346473 3.821646 5.404488 16 17 18 19 20 16 C 0.000000 17 H 1.104785 0.000000 18 H 1.103599 1.769613 0.000000 19 O 3.485288 3.480591 4.567048 0.000000 20 O 2.927176 2.589723 3.935158 2.315383 0.000000 21 C 3.272266 2.840886 4.344267 1.438549 1.438577 22 H 2.915942 2.273827 3.883754 2.082265 2.082236 23 H 4.346691 3.822025 5.404749 2.054559 2.054620 21 22 23 21 C 0.000000 22 H 1.099114 0.000000 23 H 1.099435 1.859721 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021210 -0.670742 -0.659413 2 6 0 -0.793124 -1.302353 -0.029829 3 6 0 -0.792864 1.302391 -0.029221 4 6 0 -2.021314 0.671305 -0.658658 5 1 0 -2.801659 -1.307871 -1.043366 6 1 0 -2.801497 1.308767 -1.042588 7 6 0 0.417660 -0.778681 -0.850789 8 1 0 0.455876 -1.230912 -1.860250 9 6 0 0.417659 0.778793 -0.850657 10 1 0 0.455542 1.231239 -1.860052 11 1 0 -0.818240 2.409185 -0.040062 12 1 0 -0.818733 -2.409134 -0.041166 13 6 0 -0.693442 0.771808 1.424454 14 1 0 0.225272 1.166304 1.894428 15 1 0 -1.540066 1.158977 2.017136 16 6 0 -0.693736 -0.772369 1.424116 17 1 0 0.224832 -1.167365 1.893968 18 1 0 -1.540510 -1.159506 2.016593 19 8 0 1.675597 1.157654 -0.251744 20 8 0 1.675335 -1.157728 -0.251401 21 6 0 2.294384 -0.000002 0.336776 22 1 0 2.118017 0.000134 1.421647 23 1 0 3.349627 -0.000131 0.028199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948459 1.1848787 1.0821913 ********************************************************************** 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 -- -1.16229 -1.10534 -1.04688 -0.97067 -0.95942 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64972 -0.63612 -0.61520 -0.56587 Alpha occ. eigenvalues -- -0.56241 -0.55609 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48783 -0.47040 -0.46950 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05998 0.08033 0.11106 0.12194 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13938 0.14475 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18614 0.19247 Alpha virt. eigenvalues -- 0.19606 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22222 0.22338 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23426 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16229 -1.10534 -1.04688 -0.97067 -0.95942 1 1 C 1S 0.15820 -0.30172 0.02459 -0.05189 0.18329 2 1PX 0.06566 -0.07885 0.01577 -0.01949 0.07482 3 1PY 0.03784 -0.07251 -0.01994 -0.01533 -0.13856 4 1PZ 0.02866 -0.04326 0.00572 0.04628 0.03713 5 2 C 1S 0.22565 -0.27848 0.10792 0.00046 0.43375 6 1PX 0.03594 0.04879 0.04216 -0.05365 -0.00449 7 1PY 0.07638 -0.08344 -0.00674 0.00034 -0.02853 8 1PZ -0.00663 0.00095 -0.00812 0.16259 -0.00317 9 3 C 1S 0.22566 -0.27846 -0.10798 0.00134 -0.43373 10 1PX 0.03592 0.04883 -0.04212 -0.05364 0.00441 11 1PY -0.07638 0.08343 -0.00673 -0.00035 -0.02853 12 1PZ -0.00666 0.00097 0.00813 0.16262 0.00348 13 4 C 1S 0.15821 -0.30172 -0.02471 -0.05150 -0.18346 14 1PX 0.06567 -0.07888 -0.01579 -0.01932 -0.07488 15 1PY -0.03787 0.07255 -0.01990 0.01558 -0.13847 16 1PZ 0.02860 -0.04314 -0.00573 0.04640 -0.03706 17 5 H 1S 0.04014 -0.08890 0.01118 -0.02077 0.09238 18 6 H 1S 0.04014 -0.08890 -0.01122 -0.02059 -0.09245 19 7 C 1S 0.33285 -0.05037 0.18532 -0.33140 0.17830 20 1PX 0.05397 0.18246 0.11154 -0.00964 -0.11426 21 1PY 0.06843 -0.00092 -0.10303 -0.04496 -0.10170 22 1PZ 0.08297 0.00656 0.06886 0.06377 0.02705 23 8 H 1S 0.10438 -0.02333 0.07332 -0.16581 0.08705 24 9 C 1S 0.33287 -0.05032 -0.18530 -0.33109 -0.17891 25 1PX 0.05400 0.18250 -0.11152 -0.00986 0.11421 26 1PY -0.06843 0.00094 -0.10303 0.04513 -0.10162 27 1PZ 0.08295 0.00655 -0.06880 0.06385 -0.02698 28 10 H 1S 0.10438 -0.02333 -0.07332 -0.16567 -0.08736 29 11 H 1S 0.06958 -0.08781 -0.05270 0.00089 -0.20926 30 12 H 1S 0.06957 -0.08782 0.05268 0.00047 0.20927 31 13 C 1S 0.17722 -0.22229 -0.04500 0.36605 -0.20604 32 1PX 0.01158 0.02572 -0.00824 -0.00638 0.00771 33 1PY -0.03034 0.03667 -0.02678 -0.07148 -0.12077 34 1PZ -0.06259 0.06957 0.02130 0.04200 0.07925 35 14 H 1S 0.07567 -0.06729 -0.02814 0.16514 -0.09388 36 15 H 1S 0.05868 -0.08891 -0.01680 0.16845 -0.09709 37 16 C 1S 0.17720 -0.22230 0.04497 0.36561 0.20682 38 1PX 0.01159 0.02569 0.00826 -0.00634 -0.00773 39 1PY 0.03037 -0.03671 -0.02677 0.07172 -0.12058 40 1PZ -0.06257 0.06956 -0.02129 0.04219 -0.07920 41 17 H 1S 0.07566 -0.06730 0.02815 0.16493 0.09425 42 18 H 1S 0.05867 -0.08891 0.01678 0.16825 0.09744 43 19 O 1S 0.36555 0.34069 -0.60488 0.01267 0.18634 44 1PX -0.08416 0.02073 0.07592 0.16591 0.08862 45 1PY -0.16389 -0.13469 0.08043 -0.05608 -0.04197 46 1PZ -0.00310 0.01655 0.00585 0.13347 0.03586 47 20 O 1S 0.36548 0.34047 0.60504 0.01300 -0.18633 48 1PX -0.08411 0.02080 -0.07588 0.16602 -0.08831 49 1PY 0.16389 0.13467 0.08052 0.05614 -0.04188 50 1PZ -0.00318 0.01650 -0.00591 0.13352 -0.03562 51 21 C 1S 0.26404 0.27552 0.00006 0.31864 0.00029 52 1PX -0.13110 -0.07959 -0.00004 0.02989 0.00005 53 1PY 0.00002 0.00004 -0.25368 -0.00009 0.12552 54 1PZ -0.08701 -0.08817 0.00001 0.03538 0.00001 55 22 H 1S 0.09622 0.08291 0.00002 0.16528 0.00014 56 23 H 1S 0.07397 0.09711 0.00002 0.14766 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76133 1 1 C 1S 0.43793 -0.16351 0.06955 -0.11524 0.31714 2 1PX -0.04542 0.09083 -0.00622 0.15244 -0.00232 3 1PY 0.14779 -0.06989 -0.05099 -0.16640 -0.22806 4 1PZ -0.03042 0.00193 0.03044 0.08157 -0.01676 5 2 C 1S -0.02392 0.07922 0.05790 0.34802 0.07222 6 1PX -0.14704 0.08030 -0.13232 -0.00763 -0.18174 7 1PY 0.02463 0.01645 -0.00834 -0.12769 -0.00437 8 1PZ -0.09244 -0.06796 0.16767 -0.00992 -0.19177 9 3 C 1S -0.02402 0.07923 -0.05802 0.34801 -0.07223 10 1PX -0.14704 0.08031 0.13232 -0.00754 0.18174 11 1PY -0.02457 -0.01644 -0.00836 0.12770 -0.00447 12 1PZ -0.09245 -0.06789 -0.16770 -0.00994 0.19173 13 4 C 1S 0.43789 -0.16358 -0.06958 -0.11528 -0.31709 14 1PX -0.04540 0.09079 0.00616 0.15246 0.00225 15 1PY -0.14780 0.06985 -0.05105 0.16631 -0.22806 16 1PZ -0.03065 0.00202 -0.03049 0.08168 0.01667 17 5 H 1S 0.18199 -0.09067 0.04597 -0.07541 0.23267 18 6 H 1S 0.18197 -0.09070 -0.04598 -0.07544 -0.23265 19 7 C 1S -0.17392 0.18959 -0.32451 -0.15602 -0.07236 20 1PX -0.02790 -0.16209 -0.03759 -0.10698 -0.06242 21 1PY -0.00622 0.13132 0.16955 -0.18620 0.03766 22 1PZ -0.01787 -0.05454 0.05092 0.14188 -0.02806 23 8 H 1S -0.06686 0.08235 -0.20869 -0.10228 -0.02660 24 9 C 1S -0.17395 0.18954 0.32459 -0.15587 0.07231 25 1PX -0.02791 -0.16212 0.03758 -0.10693 0.06246 26 1PY 0.00621 -0.13133 0.16947 0.18626 0.03767 27 1PZ -0.01786 -0.05447 -0.05096 0.14190 0.02804 28 10 H 1S -0.06687 0.08230 0.20873 -0.10217 0.02658 29 11 H 1S -0.02112 0.02361 -0.03258 0.23070 -0.03818 30 12 H 1S -0.02107 0.02361 0.03249 0.23071 0.03819 31 13 C 1S -0.25340 -0.09777 -0.24767 -0.15302 0.28983 32 1PX -0.03820 0.03844 0.02396 -0.01032 0.03729 33 1PY 0.04239 0.02420 -0.13488 0.13142 0.15408 34 1PZ -0.02662 -0.04440 -0.00703 -0.17880 0.04871 35 14 H 1S -0.12606 -0.02607 -0.12995 -0.09077 0.19231 36 15 H 1S -0.09965 -0.07016 -0.15123 -0.09542 0.16066 37 16 C 1S -0.25334 -0.09788 0.24779 -0.15291 -0.28981 38 1PX -0.03823 0.03842 -0.02398 -0.01035 -0.03722 39 1PY -0.04239 -0.02413 -0.13481 -0.13140 0.15411 40 1PZ -0.02666 -0.04441 0.00706 -0.17884 -0.04861 41 17 H 1S -0.12604 -0.02616 0.13002 -0.09070 -0.19227 42 18 H 1S -0.09962 -0.07021 0.15129 -0.09536 -0.16065 43 19 O 1S 0.04569 -0.34414 -0.09123 0.15495 -0.04715 44 1PX 0.14883 0.10610 -0.25719 0.03424 -0.13228 45 1PY -0.06840 -0.14233 0.05822 0.09970 0.02597 46 1PZ 0.07945 0.09843 -0.18216 0.07682 -0.06182 47 20 O 1S 0.04570 -0.34416 0.09112 0.15500 0.04722 48 1PX 0.14882 0.10609 0.25717 0.03428 0.13224 49 1PY 0.06838 0.14231 0.05827 -0.09968 0.02592 50 1PZ 0.07943 0.09836 0.18225 0.07688 0.06182 51 21 C 1S 0.27579 0.44113 0.00009 -0.02448 -0.00005 52 1PX 0.03410 0.10665 -0.00002 0.00046 -0.00005 53 1PY 0.00000 0.00002 -0.23121 -0.00002 -0.10937 54 1PZ -0.01582 0.10147 0.00008 0.01007 0.00004 55 22 H 1S 0.10072 0.24143 0.00006 -0.01320 0.00001 56 23 H 1S 0.13865 0.23833 0.00003 -0.01205 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -0.66503 -0.64972 -0.63612 -0.61520 -0.56587 1 1 C 1S -0.00652 0.06063 0.21983 0.00941 0.00164 2 1PX 0.06206 -0.23661 -0.14313 -0.13368 0.07816 3 1PY 0.15191 -0.06117 -0.15230 -0.17716 0.03438 4 1PZ 0.03515 -0.16125 -0.04789 0.02305 0.17268 5 2 C 1S -0.03268 -0.01006 -0.21940 0.06409 -0.02106 6 1PX 0.08956 0.14007 -0.15401 -0.10007 -0.16758 7 1PY 0.21643 -0.19500 0.07046 -0.16509 0.01635 8 1PZ 0.03860 -0.02342 0.05834 0.11593 0.06715 9 3 C 1S -0.03257 -0.01016 0.21941 0.06408 -0.02047 10 1PX 0.08966 0.14006 0.15409 -0.10001 -0.16778 11 1PY -0.21643 0.19497 0.07070 0.16505 -0.01582 12 1PZ 0.03843 -0.02340 -0.05837 0.11606 0.06772 13 4 C 1S -0.00666 0.06074 -0.21982 0.00947 0.00147 14 1PX 0.06212 -0.23668 0.14290 -0.13368 0.07836 15 1PY -0.15203 0.06138 -0.15226 0.17717 -0.03464 16 1PZ 0.03505 -0.16126 0.04765 0.02318 0.17291 17 5 H 1S -0.09769 0.19903 0.24821 0.13383 -0.09434 18 6 H 1S -0.09783 0.19917 -0.24804 0.13386 -0.09467 19 7 C 1S -0.04282 0.03124 -0.02111 -0.02616 0.00336 20 1PX -0.03803 0.03770 0.21932 0.16249 0.19433 21 1PY 0.14342 -0.14466 0.01233 0.16559 -0.06408 22 1PZ 0.30538 0.09087 -0.05370 0.06431 -0.03959 23 8 H 1S -0.24086 0.00638 0.02162 -0.09693 0.04941 24 9 C 1S -0.04277 0.03122 0.02118 -0.02621 0.00239 25 1PX -0.03813 0.03780 -0.21927 0.16259 0.19497 26 1PY -0.14346 0.14463 0.01248 -0.16563 0.06375 27 1PZ 0.30537 0.09088 0.05367 0.06442 -0.03831 28 10 H 1S -0.24083 0.00638 -0.02147 -0.09708 0.04797 29 11 H 1S -0.15756 0.12088 0.14636 0.14052 -0.01933 30 12 H 1S -0.15763 0.12093 -0.14619 0.14053 -0.01999 31 13 C 1S -0.04845 -0.01113 -0.13899 -0.01440 -0.02929 32 1PX 0.10767 0.19309 0.04056 -0.10516 -0.32614 33 1PY -0.07309 0.09562 -0.06361 0.12435 0.01882 34 1PZ -0.14280 0.09902 -0.12578 -0.03414 -0.02854 35 14 H 1S -0.01570 0.16396 -0.09023 -0.05061 -0.18732 36 15 H 1S -0.14254 -0.04121 -0.14479 0.06632 0.15378 37 16 C 1S -0.04838 -0.01117 0.13903 -0.01436 -0.02878 38 1PX 0.10765 0.19303 -0.04060 -0.10518 -0.32609 39 1PY 0.07308 -0.09572 -0.06375 -0.12432 -0.01890 40 1PZ -0.14272 0.09891 0.12590 -0.03414 -0.02782 41 17 H 1S -0.01568 0.16388 0.09030 -0.05056 -0.18680 42 18 H 1S -0.14246 -0.04125 0.14490 0.06635 0.15433 43 19 O 1S -0.05762 -0.05707 -0.03780 -0.20481 -0.04459 44 1PX -0.15458 -0.22529 0.19363 -0.06700 -0.25267 45 1PY -0.10010 0.07880 -0.06837 -0.36412 0.06090 46 1PZ 0.17895 0.10561 0.22004 -0.06022 -0.01459 47 20 O 1S -0.05759 -0.05706 0.03775 -0.20483 -0.04492 48 1PX -0.15481 -0.22528 -0.19358 -0.06670 -0.25140 49 1PY 0.10007 -0.07873 -0.06839 0.36414 -0.06019 50 1PZ 0.17874 0.10558 -0.22017 -0.06023 -0.01435 51 21 C 1S -0.07742 0.07939 0.00002 -0.02801 0.10541 52 1PX -0.27678 -0.07909 0.00012 -0.21656 -0.03289 53 1PY 0.00017 0.00006 0.23863 -0.00011 -0.00058 54 1PZ 0.11495 0.34935 -0.00011 -0.23843 0.40019 55 22 H 1S 0.05574 0.28494 -0.00006 -0.16199 0.31847 56 23 H 1S -0.22768 -0.06651 0.00009 -0.11562 -0.04313 16 17 18 19 20 O O O O O Eigenvalues -- -0.56241 -0.55609 -0.51825 -0.51800 -0.50281 1 1 C 1S -0.04329 0.00278 0.08393 -0.04025 -0.00971 2 1PX 0.02608 -0.13219 -0.07292 -0.18366 0.01403 3 1PY 0.02038 0.13590 -0.04998 -0.38307 0.11954 4 1PZ 0.04658 0.04830 -0.05983 -0.06024 -0.13017 5 2 C 1S 0.12249 0.02475 -0.02476 -0.00872 -0.00882 6 1PX -0.04620 0.09809 0.18786 0.01908 0.17954 7 1PY -0.12030 0.03189 0.25421 0.13271 -0.03574 8 1PZ 0.12098 0.22009 -0.04031 -0.00544 -0.18165 9 3 C 1S -0.12256 0.02483 0.02432 -0.00980 -0.00892 10 1PX 0.04539 0.09808 -0.18690 0.02757 0.17959 11 1PY -0.12027 -0.03194 0.24793 -0.14434 0.03624 12 1PZ -0.12052 0.22014 0.04020 -0.00722 -0.18162 13 4 C 1S 0.04326 0.00279 -0.08565 -0.03637 -0.00980 14 1PX -0.02591 -0.13212 0.06450 -0.18676 0.01373 15 1PY 0.02022 -0.13595 -0.03232 0.38498 -0.11942 16 1PZ -0.04569 0.04824 0.05701 -0.06252 -0.13039 17 5 H 1S -0.05655 -0.00111 0.12442 0.26040 -0.03329 18 6 H 1S 0.05617 -0.00120 -0.11235 0.26576 -0.03310 19 7 C 1S -0.19909 -0.00187 0.07596 0.05849 0.05667 20 1PX 0.14496 0.17606 -0.07997 -0.08780 -0.10605 21 1PY 0.06726 -0.07006 0.01096 0.10015 -0.01447 22 1PZ 0.26784 0.12484 0.28988 0.07715 0.29130 23 8 H 1S -0.29199 -0.05791 -0.16265 -0.05230 -0.17327 24 9 C 1S 0.19913 -0.00202 -0.07322 0.06193 0.05661 25 1PX -0.14394 0.17624 0.07589 -0.09130 -0.10580 26 1PY 0.06760 0.06996 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0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256660 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859154 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866124 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256648 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859136 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866129 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486779 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486810 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770517 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888617 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867798 Mulliken charges: 1 1 C -0.172559 2 C -0.122122 3 C -0.122167 4 C -0.172458 5 H 0.146554 6 H 0.146542 7 C 0.102621 8 H 0.137769 9 C 0.102619 10 H 0.137785 11 H 0.139895 12 H 0.139891 13 C -0.256660 14 H 0.140846 15 H 0.133876 16 C -0.256648 17 H 0.140864 18 H 0.133871 19 O -0.486779 20 O -0.486810 21 C 0.229483 22 H 0.111383 23 H 0.132202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026005 2 C 0.017769 3 C 0.017729 4 C -0.025916 7 C 0.240390 9 C 0.240405 13 C 0.018063 16 C 0.018087 19 O -0.486779 20 O -0.486810 21 C 0.473068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6035 Y= 0.0005 Z= 0.4178 Tot= 1.6570 N-N= 3.891785121593D+02 E-N=-7.019098072112D+02 KE=-3.769909534160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162291 -1.094338 2 O -1.105344 -1.059335 3 O -1.046885 -0.881958 4 O -0.970666 -0.983735 5 O -0.959421 -0.976161 6 O -0.949859 -0.960437 7 O -0.859093 -0.813305 8 O -0.807108 -0.777694 9 O -0.773776 -0.781760 10 O -0.761333 -0.785840 11 O -0.665029 -0.657089 12 O -0.649717 -0.635249 13 O -0.636118 -0.623944 14 O -0.615204 -0.556236 15 O -0.565867 -0.554743 16 O -0.562406 -0.550328 17 O -0.556093 -0.522056 18 O -0.518251 -0.488687 19 O -0.518000 -0.521225 20 O -0.502810 -0.525091 21 O -0.492135 -0.458955 22 O -0.487831 -0.515558 23 O -0.470397 -0.350239 24 O -0.469499 -0.462499 25 O -0.436451 -0.439590 26 O -0.414180 -0.436405 27 O -0.413803 -0.433886 28 O -0.381323 -0.379821 29 O -0.380616 -0.322392 30 O -0.356230 -0.300993 31 V 0.028513 -0.286044 32 V 0.059984 -0.202092 33 V 0.080326 -0.165542 34 V 0.111059 -0.172501 35 V 0.121944 -0.226940 36 V 0.125413 -0.213443 37 V 0.134068 -0.204804 38 V 0.139378 -0.229798 39 V 0.144750 -0.210355 40 V 0.146737 -0.196993 41 V 0.154355 -0.242793 42 V 0.165570 -0.116676 43 V 0.174531 -0.234503 44 V 0.186139 -0.276615 45 V 0.192474 -0.271145 46 V 0.196056 -0.250001 47 V 0.202041 -0.273093 48 V 0.202881 -0.250393 49 V 0.205069 -0.251838 50 V 0.209078 -0.272233 51 V 0.221503 -0.255642 52 V 0.222223 -0.252637 53 V 0.223377 -0.246635 54 V 0.224583 -0.216176 55 V 0.233818 -0.269810 56 V 0.234262 -0.279182 Total kinetic energy from orbitals=-3.769909534160D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RPM6|ZDO|C9H12O2|EM2815|12-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0769846365,0.9778674627,0.0411 286231|C,-1.5664102522,0.8439827631,-0.0200604342|C,-2.4378544568,3.29 86116506,-0.0288002501|C,-3.5259689737,2.2425762297,0.0371274662|H,-3. 6817697353,0.0870857785,0.097673619|H,-4.5571964709,2.5529227836,0.089 0890611|C,-1.1340349537,1.5484234619,-1.3357434452|H,-1.4227212399,0.9 626183521,-2.229319503|C,-1.6553410267,3.0160536057,-1.341092202|H,-2. 247109681,3.2826403411,-2.2376196244|H,-2.8341871786,4.3323784246,-0.0 294909271|H,-1.2221685875,-0.2082528672,-0.0132998212|C,-1.5000992646, 3.0731967129,1.1854385079|H,-0.6607585806,3.7898389206,1.1357463102|H, -2.0459096872,3.2936499923,2.1189446999|C,-0.9835819697,1.6179766676,1 .1907089382|H,0.1198651768,1.5906175717,1.143753225|H,-1.270412434,1.1 087229378,2.126828533|O,-0.4729112075,3.8377749451,-1.4472719514|O,0.3 021115305,1.6559720309,-1.4387222192|C,0.695882128,3.0252167311,-1.239 6817141|H,1.0580435531,3.1578510279,-0.2104587922|H,1.4155403281,3.277 7899358,-2.0315500896||Version=EM64W-G09RevD.01|State=1-A|HF=-0.113671 6|RMSD=5.455e-009|RMSF=1.763e-005|Dipole=-0.4396633,-0.1542897,0.45595 71|PG=C01 [X(C9H12O2)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 13:14:56 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\Exo\E2 Exo Product Minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0769846365,0.9778674627,0.0411286231 C,0,-1.5664102522,0.8439827631,-0.0200604342 C,0,-2.4378544568,3.2986116506,-0.0288002501 C,0,-3.5259689737,2.2425762297,0.0371274662 H,0,-3.6817697353,0.0870857785,0.097673619 H,0,-4.5571964709,2.5529227836,0.0890890611 C,0,-1.1340349537,1.5484234619,-1.3357434452 H,0,-1.4227212399,0.9626183521,-2.229319503 C,0,-1.6553410267,3.0160536057,-1.341092202 H,0,-2.247109681,3.2826403411,-2.2376196244 H,0,-2.8341871786,4.3323784246,-0.0294909271 H,0,-1.2221685875,-0.2082528672,-0.0132998212 C,0,-1.5000992646,3.0731967129,1.1854385079 H,0,-0.6607585806,3.7898389206,1.1357463102 H,0,-2.0459096872,3.2936499923,2.1189446999 C,0,-0.9835819697,1.6179766676,1.1907089382 H,0,0.1198651768,1.5906175717,1.143753225 H,0,-1.270412434,1.1087229378,2.126828533 O,0,-0.4729112075,3.8377749451,-1.4472719514 O,0,0.3021115305,1.6559720309,-1.4387222192 C,0,0.695882128,3.0252167311,-1.2396817141 H,0,1.0580435531,3.1578510279,-0.2104587922 H,0,1.4155403281,3.2777899358,-2.0315500896 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5538 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5507 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5575 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4438 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1068 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4438 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1036 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1036 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4385 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4386 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0991 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0994 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5813 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.1779 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.2336 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 105.7302 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.1449 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.3715 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4592 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.2848 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.6551 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 105.7364 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 113.1452 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.3614 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4602 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 109.2896 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.653 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5808 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.2352 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1782 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.7833 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6934 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 111.7745 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.1216 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 103.9623 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 105.218 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6958 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 111.7804 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 111.7805 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.1236 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 105.2146 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 103.9583 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.2644 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.5255 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.9955 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.5118 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9364 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5359 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9978 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.2593 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.5294 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9333 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.5377 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.5119 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.4694 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.4687 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.1733 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5532 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.3452 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5489 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3481 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 115.5339 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.1045 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.8765 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.4867 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.8039 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7849 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.6049 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0404 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.0683 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.0571 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0516 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.6785 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.9456 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.2535 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 51.0678 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.692 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0002 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 173.0333 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.3426 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.9653 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7182 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.717 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9639 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 59.5123 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -62.4864 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.8056 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.6402 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.361 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -56.9581 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 59.0499 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.7735 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -179.9255 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7489 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.5453 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.6313 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.9619 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.6646 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.2705 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.7131 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -51.0866 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.9782 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.3202 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -173.0533 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.9884 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.72 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9603 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7155 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 62.4849 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.8046 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -59.5195 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3656 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 56.9541 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.6299 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0183 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -126.2895 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 120.4015 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 126.3267 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0188 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -113.2902 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -120.3585 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 113.3336 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0246 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -107.7482 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 131.5151 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.2465 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 107.711 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.2877 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -131.5552 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0093 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 121.0085 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -121.07 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.9968 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0024 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.9239 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 121.0811 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.9197 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0018 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 18.5269 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -100.2512 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 133.5815 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -18.5096 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 100.2713 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -133.5622 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 -3.076985 0.977867 0.041129 2 6 0 -1.566410 0.843983 -0.020060 3 6 0 -2.437854 3.298612 -0.028800 4 6 0 -3.525969 2.242576 0.037127 5 1 0 -3.681770 0.087086 0.097674 6 1 0 -4.557196 2.552923 0.089089 7 6 0 -1.134035 1.548423 -1.335743 8 1 0 -1.422721 0.962618 -2.229320 9 6 0 -1.655341 3.016054 -1.341092 10 1 0 -2.247110 3.282640 -2.237620 11 1 0 -2.834187 4.332378 -0.029491 12 1 0 -1.222169 -0.208253 -0.013300 13 6 0 -1.500099 3.073197 1.185439 14 1 0 -0.660759 3.789839 1.135746 15 1 0 -2.045910 3.293650 2.118945 16 6 0 -0.983582 1.617977 1.190709 17 1 0 0.119865 1.590618 1.143753 18 1 0 -1.270412 1.108723 2.126829 19 8 0 -0.472911 3.837775 -1.447272 20 8 0 0.302112 1.655972 -1.438722 21 6 0 0.695882 3.025217 -1.239682 22 1 0 1.058044 3.157851 -0.210459 23 1 0 1.415540 3.277790 -2.031550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517730 0.000000 3 C 2.408159 2.604745 0.000000 4 C 1.342047 2.408154 1.517745 0.000000 5 H 1.078172 2.249778 3.446334 2.161962 0.000000 6 H 2.161973 3.446330 2.249791 1.078167 2.616639 7 C 2.448747 1.553772 2.543856 2.843936 3.268202 8 H 2.809227 2.217103 3.365954 3.346450 3.359279 9 C 2.843555 2.543801 1.553794 2.448878 3.841264 10 H 3.345649 3.365705 2.217098 2.809215 4.209918 11 H 3.364028 3.711637 1.107138 2.202334 4.330944 12 H 2.202314 1.107135 3.711635 3.364016 2.479754 13 C 2.861192 2.535157 1.550668 2.472387 3.854838 14 H 3.865685 3.291529 2.180721 3.436629 4.890244 15 H 3.277695 3.287268 2.183221 2.762118 4.128393 16 C 2.472571 1.550715 2.535083 2.860875 3.289160 17 H 3.436727 2.180700 3.291513 3.865460 4.219872 18 H 2.762421 2.183308 3.287137 3.277195 3.312983 19 O 4.144346 3.492201 2.482692 3.750902 5.172166 20 O 3.750743 2.482600 3.491928 4.144447 4.548981 21 C 4.479580 3.370938 3.370650 4.479598 5.439207 22 H 4.681248 3.503997 3.503443 4.681047 5.656003 23 H 5.456044 4.342987 4.342821 5.456153 6.379401 6 7 8 9 10 6 H 0.000000 7 C 3.841510 0.000000 8 H 4.210584 1.106791 0.000000 9 C 3.268130 1.557475 2.249368 0.000000 10 H 3.358953 2.249405 2.462151 1.106806 0.000000 11 H 2.479775 3.513861 4.264594 2.200611 2.514447 12 H 4.330934 2.200576 2.514340 3.513805 4.264322 13 C 3.289150 2.969056 4.015109 2.531941 3.509874 14 H 4.219915 3.369895 4.460654 2.778969 3.762095 15 H 3.312937 3.976456 4.972874 3.493059 4.361222 16 C 3.854661 2.531884 3.509834 2.969158 4.015102 17 H 4.890118 2.778840 3.761858 3.370116 4.460851 18 H 4.128080 3.493042 4.361258 3.976500 4.972752 19 O 4.548916 2.385509 3.127341 1.443828 2.020051 20 O 5.172195 1.443845 2.020107 2.385576 3.127749 21 C 5.439074 2.353453 3.118040 2.353427 3.118228 22 H 5.655669 2.943082 3.879309 2.942940 3.879303 23 H 6.379352 3.158352 3.668087 3.158409 3.668446 11 12 13 14 15 11 H 0.000000 12 H 4.818319 0.000000 13 C 2.200314 3.504587 0.000000 14 H 2.525058 4.197645 1.104780 0.000000 15 H 2.513188 4.181906 1.103604 1.769612 0.000000 16 C 3.504512 2.200381 1.544177 2.196411 2.190444 17 H 4.197640 2.525027 2.196375 2.333669 2.922653 18 H 4.181753 2.513345 2.190463 2.922722 2.318483 19 O 2.798278 4.357523 2.927603 2.590283 3.935517 20 O 4.357230 2.798320 3.484639 3.479712 4.566419 21 C 3.954064 3.954524 3.271979 2.840384 4.343944 22 H 4.069610 4.070491 2.915440 2.272874 3.883180 23 H 4.814622 4.814908 4.346473 3.821646 5.404488 16 17 18 19 20 16 C 0.000000 17 H 1.104785 0.000000 18 H 1.103599 1.769613 0.000000 19 O 3.485288 3.480591 4.567048 0.000000 20 O 2.927176 2.589723 3.935158 2.315383 0.000000 21 C 3.272266 2.840886 4.344267 1.438549 1.438577 22 H 2.915942 2.273827 3.883754 2.082265 2.082236 23 H 4.346691 3.822025 5.404749 2.054559 2.054620 21 22 23 21 C 0.000000 22 H 1.099114 0.000000 23 H 1.099435 1.859721 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021210 -0.670742 -0.659413 2 6 0 -0.793124 -1.302353 -0.029829 3 6 0 -0.792864 1.302391 -0.029221 4 6 0 -2.021314 0.671305 -0.658658 5 1 0 -2.801659 -1.307871 -1.043366 6 1 0 -2.801497 1.308767 -1.042588 7 6 0 0.417660 -0.778681 -0.850789 8 1 0 0.455876 -1.230912 -1.860250 9 6 0 0.417659 0.778793 -0.850657 10 1 0 0.455542 1.231239 -1.860052 11 1 0 -0.818240 2.409185 -0.040062 12 1 0 -0.818733 -2.409134 -0.041166 13 6 0 -0.693442 0.771808 1.424454 14 1 0 0.225272 1.166304 1.894428 15 1 0 -1.540066 1.158977 2.017136 16 6 0 -0.693736 -0.772369 1.424116 17 1 0 0.224832 -1.167365 1.893968 18 1 0 -1.540510 -1.159506 2.016593 19 8 0 1.675597 1.157654 -0.251744 20 8 0 1.675335 -1.157728 -0.251401 21 6 0 2.294384 -0.000002 0.336776 22 1 0 2.118017 0.000134 1.421647 23 1 0 3.349627 -0.000131 0.028199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948459 1.1848787 1.0821913 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.819533130137 -1.267518502786 -1.246109963944 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 -1.498787001347 -2.461090927804 -0.056368348237 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 -1.498295094690 2.461162828348 -0.055219705382 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 -3.819729759206 1.268583121438 -1.244682984795 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 -5.294367771912 -2.471518826865 -1.971675892177 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 -5.294062053953 2.473211373185 -1.970204903507 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 0.789263951875 -1.471493945433 -1.607758049192 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 0.861480528275 -2.326087129493 -3.515363399906 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 C9 Shell 9 SP 6 bf 24 - 27 0.789260842977 1.471706339322 -1.607508852288 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 H10 Shell 10 S 6 bf 28 - 28 0.860849668531 2.326703776489 -3.514988986219 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 H11 Shell 11 S 6 bf 29 - 29 -1.546249781281 4.552699854675 -0.075706288006 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 -1.547181867029 -4.552603313606 -0.077791526699 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 C13 Shell 13 SP 6 bf 31 - 34 -1.310416187995 1.458506346510 2.691827016180 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 H14 Shell 14 S 6 bf 35 - 35 0.425701634850 2.203995957510 3.579949219089 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 H15 Shell 15 S 6 bf 36 - 36 -2.910302058093 2.190149323503 3.811833861047 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 C16 Shell 16 SP 6 bf 37 - 40 -1.310970844602 -1.459565569481 2.691189737240 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 H17 Shell 17 S 6 bf 41 - 41 0.424870288815 -2.205999619307 3.579081217945 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 H18 Shell 18 S 6 bf 42 - 42 -2.911142813316 -2.191148779536 3.810808498924 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 3.166418720401 2.187649667873 -0.475726380562 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 3.165924820799 -2.187789554791 -0.475079835591 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 4.335758307389 -0.000004607300 0.636413618342 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 4.002471252686 0.000253500250 2.686524292889 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 6.329878137239 -0.000247518355 0.053288828301 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 389.1785121593 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\Exo\E2 Exo 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) = -0.113671557500 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16229 -1.10534 -1.04688 -0.97067 -0.95942 Alpha occ. eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66503 -0.64972 -0.63612 -0.61520 -0.56587 Alpha occ. eigenvalues -- -0.56241 -0.55609 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49213 -0.48783 -0.47040 -0.46950 -0.43645 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05998 0.08033 0.11106 0.12194 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13938 0.14475 0.14674 Alpha virt. eigenvalues -- 0.15435 0.16557 0.17453 0.18614 0.19247 Alpha virt. eigenvalues -- 0.19606 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22150 0.22222 0.22338 0.22458 0.23382 Alpha virt. eigenvalues -- 0.23426 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16229 -1.10534 -1.04688 -0.97067 -0.95942 1 1 C 1S 0.15820 -0.30172 0.02459 -0.05189 0.18329 2 1PX 0.06566 -0.07885 0.01577 -0.01949 0.07482 3 1PY 0.03784 -0.07251 -0.01994 -0.01533 -0.13856 4 1PZ 0.02866 -0.04326 0.00572 0.04628 0.03713 5 2 C 1S 0.22565 -0.27848 0.10792 0.00046 0.43375 6 1PX 0.03594 0.04879 0.04216 -0.05365 -0.00449 7 1PY 0.07638 -0.08344 -0.00674 0.00034 -0.02853 8 1PZ -0.00663 0.00095 -0.00812 0.16259 -0.00317 9 3 C 1S 0.22566 -0.27846 -0.10798 0.00134 -0.43373 10 1PX 0.03592 0.04883 -0.04212 -0.05364 0.00441 11 1PY -0.07638 0.08343 -0.00673 -0.00035 -0.02853 12 1PZ -0.00666 0.00097 0.00813 0.16262 0.00348 13 4 C 1S 0.15821 -0.30172 -0.02471 -0.05150 -0.18346 14 1PX 0.06567 -0.07888 -0.01579 -0.01932 -0.07488 15 1PY -0.03787 0.07255 -0.01990 0.01558 -0.13847 16 1PZ 0.02860 -0.04314 -0.00573 0.04640 -0.03706 17 5 H 1S 0.04014 -0.08890 0.01118 -0.02077 0.09238 18 6 H 1S 0.04014 -0.08890 -0.01122 -0.02059 -0.09245 19 7 C 1S 0.33285 -0.05037 0.18532 -0.33140 0.17830 20 1PX 0.05397 0.18246 0.11154 -0.00964 -0.11426 21 1PY 0.06843 -0.00092 -0.10303 -0.04496 -0.10170 22 1PZ 0.08297 0.00656 0.06886 0.06377 0.02705 23 8 H 1S 0.10438 -0.02333 0.07332 -0.16581 0.08705 24 9 C 1S 0.33287 -0.05032 -0.18530 -0.33109 -0.17891 25 1PX 0.05400 0.18250 -0.11152 -0.00986 0.11421 26 1PY -0.06843 0.00094 -0.10303 0.04513 -0.10162 27 1PZ 0.08295 0.00655 -0.06880 0.06385 -0.02698 28 10 H 1S 0.10438 -0.02333 -0.07332 -0.16567 -0.08736 29 11 H 1S 0.06958 -0.08781 -0.05270 0.00089 -0.20926 30 12 H 1S 0.06957 -0.08782 0.05268 0.00047 0.20927 31 13 C 1S 0.17722 -0.22229 -0.04500 0.36605 -0.20604 32 1PX 0.01158 0.02572 -0.00824 -0.00638 0.00771 33 1PY -0.03034 0.03667 -0.02678 -0.07148 -0.12077 34 1PZ -0.06259 0.06957 0.02130 0.04200 0.07925 35 14 H 1S 0.07567 -0.06729 -0.02814 0.16514 -0.09388 36 15 H 1S 0.05868 -0.08891 -0.01680 0.16845 -0.09709 37 16 C 1S 0.17720 -0.22230 0.04497 0.36561 0.20682 38 1PX 0.01159 0.02569 0.00826 -0.00634 -0.00773 39 1PY 0.03037 -0.03671 -0.02677 0.07172 -0.12058 40 1PZ -0.06257 0.06956 -0.02129 0.04219 -0.07920 41 17 H 1S 0.07566 -0.06730 0.02815 0.16493 0.09425 42 18 H 1S 0.05867 -0.08891 0.01678 0.16825 0.09744 43 19 O 1S 0.36555 0.34069 -0.60488 0.01267 0.18634 44 1PX -0.08416 0.02073 0.07592 0.16591 0.08862 45 1PY -0.16389 -0.13469 0.08043 -0.05608 -0.04197 46 1PZ -0.00310 0.01655 0.00585 0.13347 0.03586 47 20 O 1S 0.36548 0.34047 0.60504 0.01300 -0.18633 48 1PX -0.08411 0.02080 -0.07588 0.16602 -0.08831 49 1PY 0.16389 0.13467 0.08052 0.05614 -0.04188 50 1PZ -0.00318 0.01650 -0.00591 0.13352 -0.03562 51 21 C 1S 0.26404 0.27552 0.00006 0.31864 0.00029 52 1PX -0.13110 -0.07959 -0.00004 0.02989 0.00005 53 1PY 0.00002 0.00004 -0.25368 -0.00009 0.12552 54 1PZ -0.08701 -0.08817 0.00001 0.03538 0.00001 55 22 H 1S 0.09622 0.08291 0.00002 0.16528 0.00014 56 23 H 1S 0.07397 0.09711 0.00002 0.14766 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -0.94986 -0.85909 -0.80711 -0.77378 -0.76133 1 1 C 1S 0.43793 -0.16351 0.06955 -0.11524 0.31714 2 1PX -0.04542 0.09083 -0.00622 0.15244 -0.00232 3 1PY 0.14779 -0.06989 -0.05099 -0.16640 -0.22806 4 1PZ -0.03042 0.00193 0.03044 0.08157 -0.01676 5 2 C 1S -0.02392 0.07922 0.05790 0.34802 0.07222 6 1PX -0.14704 0.08030 -0.13232 -0.00763 -0.18174 7 1PY 0.02463 0.01645 -0.00834 -0.12769 -0.00437 8 1PZ -0.09244 -0.06796 0.16767 -0.00992 -0.19177 9 3 C 1S -0.02402 0.07923 -0.05802 0.34801 -0.07223 10 1PX -0.14704 0.08031 0.13232 -0.00754 0.18174 11 1PY -0.02457 -0.01644 -0.00836 0.12770 -0.00447 12 1PZ -0.09245 -0.06789 -0.16770 -0.00994 0.19173 13 4 C 1S 0.43789 -0.16358 -0.06958 -0.11528 -0.31709 14 1PX -0.04540 0.09079 0.00616 0.15246 0.00225 15 1PY -0.14780 0.06985 -0.05105 0.16631 -0.22806 16 1PZ -0.03065 0.00202 -0.03049 0.08168 0.01667 17 5 H 1S 0.18199 -0.09067 0.04597 -0.07541 0.23267 18 6 H 1S 0.18197 -0.09070 -0.04598 -0.07544 -0.23265 19 7 C 1S -0.17392 0.18959 -0.32451 -0.15602 -0.07236 20 1PX -0.02790 -0.16209 -0.03759 -0.10698 -0.06242 21 1PY -0.00622 0.13132 0.16955 -0.18620 0.03766 22 1PZ -0.01787 -0.05454 0.05092 0.14188 -0.02806 23 8 H 1S -0.06686 0.08235 -0.20869 -0.10228 -0.02660 24 9 C 1S -0.17395 0.18954 0.32459 -0.15587 0.07231 25 1PX -0.02791 -0.16212 0.03758 -0.10693 0.06246 26 1PY 0.00621 -0.13133 0.16947 0.18626 0.03767 27 1PZ -0.01786 -0.05447 -0.05096 0.14190 0.02804 28 10 H 1S -0.06687 0.08230 0.20873 -0.10217 0.02658 29 11 H 1S -0.02112 0.02361 -0.03258 0.23070 -0.03818 30 12 H 1S -0.02107 0.02361 0.03249 0.23071 0.03819 31 13 C 1S -0.25340 -0.09777 -0.24767 -0.15302 0.28983 32 1PX -0.03820 0.03844 0.02396 -0.01032 0.03729 33 1PY 0.04239 0.02420 -0.13488 0.13142 0.15408 34 1PZ -0.02662 -0.04440 -0.00703 -0.17880 0.04871 35 14 H 1S -0.12606 -0.02607 -0.12995 -0.09077 0.19231 36 15 H 1S -0.09965 -0.07016 -0.15123 -0.09542 0.16066 37 16 C 1S -0.25334 -0.09788 0.24779 -0.15291 -0.28981 38 1PX -0.03823 0.03842 -0.02398 -0.01035 -0.03722 39 1PY -0.04239 -0.02413 -0.13481 -0.13140 0.15411 40 1PZ -0.02666 -0.04441 0.00706 -0.17884 -0.04861 41 17 H 1S -0.12604 -0.02616 0.13002 -0.09070 -0.19227 42 18 H 1S -0.09962 -0.07021 0.15129 -0.09536 -0.16065 43 19 O 1S 0.04569 -0.34414 -0.09123 0.15495 -0.04715 44 1PX 0.14883 0.10610 -0.25719 0.03424 -0.13228 45 1PY -0.06840 -0.14233 0.05822 0.09970 0.02597 46 1PZ 0.07945 0.09843 -0.18216 0.07682 -0.06182 47 20 O 1S 0.04570 -0.34416 0.09112 0.15500 0.04722 48 1PX 0.14882 0.10609 0.25717 0.03428 0.13224 49 1PY 0.06838 0.14231 0.05827 -0.09968 0.02592 50 1PZ 0.07943 0.09836 0.18225 0.07688 0.06182 51 21 C 1S 0.27579 0.44113 0.00009 -0.02448 -0.00005 52 1PX 0.03410 0.10665 -0.00002 0.00046 -0.00005 53 1PY 0.00000 0.00002 -0.23121 -0.00002 -0.10937 54 1PZ -0.01582 0.10147 0.00008 0.01007 0.00004 55 22 H 1S 0.10072 0.24143 0.00006 -0.01320 0.00001 56 23 H 1S 0.13865 0.23833 0.00003 -0.01205 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -0.66503 -0.64972 -0.63612 -0.61520 -0.56587 1 1 C 1S -0.00652 0.06063 0.21983 0.00941 0.00164 2 1PX 0.06206 -0.23661 -0.14313 -0.13368 0.07816 3 1PY 0.15191 -0.06117 -0.15230 -0.17716 0.03438 4 1PZ 0.03515 -0.16125 -0.04789 0.02305 0.17268 5 2 C 1S -0.03268 -0.01006 -0.21940 0.06409 -0.02106 6 1PX 0.08956 0.14007 -0.15401 -0.10007 -0.16758 7 1PY 0.21643 -0.19500 0.07046 -0.16509 0.01635 8 1PZ 0.03860 -0.02342 0.05834 0.11593 0.06715 9 3 C 1S -0.03257 -0.01016 0.21941 0.06408 -0.02047 10 1PX 0.08966 0.14006 0.15409 -0.10001 -0.16778 11 1PY -0.21643 0.19497 0.07070 0.16505 -0.01582 12 1PZ 0.03843 -0.02340 -0.05837 0.11606 0.06772 13 4 C 1S -0.00666 0.06074 -0.21982 0.00947 0.00147 14 1PX 0.06212 -0.23668 0.14290 -0.13368 0.07836 15 1PY -0.15203 0.06138 -0.15226 0.17717 -0.03464 16 1PZ 0.03505 -0.16126 0.04765 0.02318 0.17291 17 5 H 1S -0.09769 0.19903 0.24821 0.13383 -0.09434 18 6 H 1S -0.09783 0.19917 -0.24804 0.13386 -0.09467 19 7 C 1S -0.04282 0.03124 -0.02111 -0.02616 0.00336 20 1PX -0.03803 0.03770 0.21932 0.16249 0.19433 21 1PY 0.14342 -0.14466 0.01233 0.16559 -0.06408 22 1PZ 0.30538 0.09087 -0.05370 0.06431 -0.03959 23 8 H 1S -0.24086 0.00638 0.02162 -0.09693 0.04941 24 9 C 1S -0.04277 0.03122 0.02118 -0.02621 0.00239 25 1PX -0.03813 0.03780 -0.21927 0.16259 0.19497 26 1PY -0.14346 0.14463 0.01248 -0.16563 0.06375 27 1PZ 0.30537 0.09088 0.05367 0.06442 -0.03831 28 10 H 1S -0.24083 0.00638 -0.02147 -0.09708 0.04797 29 11 H 1S -0.15756 0.12088 0.14636 0.14052 -0.01933 30 12 H 1S -0.15763 0.12093 -0.14619 0.14053 -0.01999 31 13 C 1S -0.04845 -0.01113 -0.13899 -0.01440 -0.02929 32 1PX 0.10767 0.19309 0.04056 -0.10516 -0.32614 33 1PY -0.07309 0.09562 -0.06361 0.12435 0.01882 34 1PZ -0.14280 0.09902 -0.12578 -0.03414 -0.02854 35 14 H 1S -0.01570 0.16396 -0.09023 -0.05061 -0.18732 36 15 H 1S -0.14254 -0.04121 -0.14479 0.06632 0.15378 37 16 C 1S -0.04838 -0.01117 0.13903 -0.01436 -0.02878 38 1PX 0.10765 0.19303 -0.04060 -0.10518 -0.32609 39 1PY 0.07308 -0.09572 -0.06375 -0.12432 -0.01890 40 1PZ -0.14272 0.09891 0.12590 -0.03414 -0.02782 41 17 H 1S -0.01568 0.16388 0.09030 -0.05056 -0.18680 42 18 H 1S -0.14246 -0.04125 0.14490 0.06635 0.15433 43 19 O 1S -0.05762 -0.05707 -0.03780 -0.20481 -0.04459 44 1PX -0.15458 -0.22529 0.19363 -0.06700 -0.25267 45 1PY -0.10010 0.07880 -0.06837 -0.36412 0.06090 46 1PZ 0.17895 0.10561 0.22004 -0.06022 -0.01459 47 20 O 1S -0.05759 -0.05706 0.03775 -0.20483 -0.04492 48 1PX -0.15481 -0.22528 -0.19358 -0.06670 -0.25140 49 1PY 0.10007 -0.07873 -0.06839 0.36414 -0.06019 50 1PZ 0.17874 0.10558 -0.22017 -0.06023 -0.01435 51 21 C 1S -0.07742 0.07939 0.00002 -0.02801 0.10541 52 1PX -0.27678 -0.07909 0.00012 -0.21656 -0.03289 53 1PY 0.00017 0.00006 0.23863 -0.00011 -0.00057 54 1PZ 0.11495 0.34935 -0.00011 -0.23843 0.40019 55 22 H 1S 0.05574 0.28494 -0.00006 -0.16199 0.31847 56 23 H 1S -0.22768 -0.06651 0.00009 -0.11562 -0.04313 16 17 18 19 20 O O O O O Eigenvalues -- -0.56241 -0.55609 -0.51825 -0.51800 -0.50281 1 1 C 1S -0.04329 0.00278 0.08393 -0.04025 -0.00971 2 1PX 0.02608 -0.13219 -0.07292 -0.18366 0.01403 3 1PY 0.02038 0.13590 -0.04998 -0.38307 0.11954 4 1PZ 0.04658 0.04830 -0.05983 -0.06024 -0.13017 5 2 C 1S 0.12249 0.02475 -0.02476 -0.00872 -0.00882 6 1PX -0.04620 0.09809 0.18786 0.01907 0.17954 7 1PY -0.12030 0.03189 0.25422 0.13271 -0.03574 8 1PZ 0.12098 0.22009 -0.04031 -0.00544 -0.18165 9 3 C 1S -0.12256 0.02483 0.02432 -0.00980 -0.00892 10 1PX 0.04539 0.09808 -0.18690 0.02757 0.17959 11 1PY -0.12027 -0.03194 0.24793 -0.14434 0.03624 12 1PZ -0.12052 0.22014 0.04020 -0.00722 -0.18162 13 4 C 1S 0.04326 0.00279 -0.08565 -0.03637 -0.00980 14 1PX -0.02591 -0.13212 0.06450 -0.18676 0.01373 15 1PY 0.02022 -0.13595 -0.03232 0.38498 -0.11942 16 1PZ -0.04569 0.04824 0.05701 -0.06252 -0.13039 17 5 H 1S -0.05655 -0.00111 0.12442 0.26040 -0.03329 18 6 H 1S 0.05617 -0.00120 -0.11235 0.26576 -0.03310 19 7 C 1S -0.19909 -0.00187 0.07596 0.05849 0.05667 20 1PX 0.14496 0.17606 -0.07998 -0.08780 -0.10605 21 1PY 0.06726 -0.07006 0.01096 0.10015 -0.01447 22 1PZ 0.26784 0.12484 0.28988 0.07715 0.29130 23 8 H 1S -0.29199 -0.05791 -0.16265 -0.05230 -0.17327 24 9 C 1S 0.19913 -0.00202 -0.07322 0.06193 0.05661 25 1PX -0.14394 0.17624 0.07589 -0.09130 -0.10580 26 1PY 0.06760 0.06996 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0.80611 21 1PY 0.96570 22 1PZ 0.99840 23 8 H 1S 0.86223 24 9 C 1S 1.12718 25 1PX 0.80604 26 1PY 0.96572 27 1PZ 0.99844 28 10 H 1S 0.86221 29 11 H 1S 0.86010 30 12 H 1S 0.86011 31 13 C 1S 1.09257 32 1PX 1.14961 33 1PY 1.00039 34 1PZ 1.01409 35 14 H 1S 0.85915 36 15 H 1S 0.86612 37 16 C 1S 1.09258 38 1PX 1.14961 39 1PY 1.00040 40 1PZ 1.01405 41 17 H 1S 0.85914 42 18 H 1S 0.86613 43 19 O 1S 1.85785 44 1PX 1.41729 45 1PY 1.42878 46 1PZ 1.78287 47 20 O 1S 1.85786 48 1PX 1.41744 49 1PY 1.42866 50 1PZ 1.78286 51 21 C 1S 1.11958 52 1PX 0.97728 53 1PY 0.68496 54 1PZ 0.98870 55 22 H 1S 0.88862 56 23 H 1S 0.86780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172559 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122122 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172458 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853446 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853458 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.897379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862231 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.897381 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862215 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860105 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860109 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.256660 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859154 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866124 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256648 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859136 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866129 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486779 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.486810 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.770517 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.888617 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867798 Mulliken charges: 1 1 C -0.172559 2 C -0.122122 3 C -0.122167 4 C -0.172458 5 H 0.146554 6 H 0.146542 7 C 0.102621 8 H 0.137769 9 C 0.102619 10 H 0.137785 11 H 0.139895 12 H 0.139891 13 C -0.256660 14 H 0.140846 15 H 0.133876 16 C -0.256648 17 H 0.140864 18 H 0.133871 19 O -0.486779 20 O -0.486810 21 C 0.229483 22 H 0.111383 23 H 0.132202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026005 2 C 0.017769 3 C 0.017729 4 C -0.025916 7 C 0.240390 9 C 0.240405 13 C 0.018063 16 C 0.018087 19 O -0.486779 20 O -0.486810 21 C 0.473068 APT charges: 1 1 C -0.194521 2 C -0.125156 3 C -0.125265 4 C -0.194340 5 H 0.168851 6 H 0.168833 7 C 0.263365 8 H 0.093386 9 C 0.263408 10 H 0.093414 11 H 0.124176 12 H 0.124172 13 C -0.254588 14 H 0.132263 15 H 0.127469 16 C -0.254582 17 H 0.132293 18 H 0.127456 19 O -0.647374 20 O -0.647356 21 C 0.477911 22 H 0.041610 23 H 0.104547 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025670 2 C -0.000984 3 C -0.001089 4 C -0.025507 7 C 0.356751 9 C 0.356821 13 C 0.005144 16 C 0.005167 19 O -0.647374 20 O -0.647356 21 C 0.624068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6035 Y= 0.0005 Z= 0.4178 Tot= 1.6570 N-N= 3.891785121593D+02 E-N=-7.019098072122D+02 KE=-3.769909534128D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162291 -1.094338 2 O -1.105344 -1.059335 3 O -1.046885 -0.881958 4 O -0.970666 -0.983735 5 O -0.959421 -0.976161 6 O -0.949859 -0.960437 7 O -0.859093 -0.813305 8 O -0.807108 -0.777694 9 O -0.773776 -0.781760 10 O -0.761333 -0.785840 11 O -0.665029 -0.657089 12 O -0.649717 -0.635249 13 O -0.636118 -0.623944 14 O -0.615204 -0.556236 15 O -0.565867 -0.554743 16 O -0.562406 -0.550328 17 O -0.556093 -0.522056 18 O -0.518251 -0.488687 19 O -0.518000 -0.521225 20 O -0.502810 -0.525091 21 O -0.492135 -0.458955 22 O -0.487831 -0.515558 23 O -0.470397 -0.350239 24 O -0.469499 -0.462499 25 O -0.436451 -0.439590 26 O -0.414180 -0.436405 27 O -0.413803 -0.433886 28 O -0.381323 -0.379821 29 O -0.380616 -0.322392 30 O -0.356230 -0.300993 31 V 0.028513 -0.286044 32 V 0.059984 -0.202092 33 V 0.080326 -0.165542 34 V 0.111059 -0.172501 35 V 0.121944 -0.226940 36 V 0.125413 -0.213443 37 V 0.134068 -0.204804 38 V 0.139378 -0.229798 39 V 0.144750 -0.210355 40 V 0.146737 -0.196993 41 V 0.154355 -0.242793 42 V 0.165570 -0.116676 43 V 0.174531 -0.234503 44 V 0.186139 -0.276615 45 V 0.192474 -0.271145 46 V 0.196056 -0.250001 47 V 0.202041 -0.273093 48 V 0.202881 -0.250393 49 V 0.205069 -0.251838 50 V 0.209078 -0.272233 51 V 0.221503 -0.255642 52 V 0.222223 -0.252637 53 V 0.223377 -0.246635 54 V 0.224583 -0.216176 55 V 0.233818 -0.269810 56 V 0.234262 -0.279182 Total kinetic energy from orbitals=-3.769909534128D+01 Exact polarizability: 71.192 -0.004 75.886 6.266 0.012 53.328 Approx polarizability: 51.223 -0.003 61.838 7.416 0.011 38.403 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 --- -2.3983 -1.8066 -1.3048 -0.0025 0.2238 0.2336 Low frequencies --- 103.9824 156.3668 226.4572 Diagonal vibrational polarizability: 13.9487574 5.5550270 18.7819592 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 -- 103.9824 156.3668 226.4572 Red. masses -- 5.0750 2.3787 4.3511 Frc consts -- 0.0323 0.0343 0.1315 IR Inten -- 0.1661 15.2121 7.5049 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 5 1 0.04 -0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 6 1 -0.04 -0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 7 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 8 1 -0.19 0.09 -0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 10 1 0.19 0.09 0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 11 1 -0.12 0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 12 1 0.12 0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 13 6 -0.08 0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 14 1 -0.13 0.26 -0.03 0.05 0.01 -0.01 0.30 0.00 -0.28 15 1 -0.14 0.10 -0.10 0.06 0.00 0.01 0.32 0.01 0.03 16 6 0.08 0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 17 1 0.13 0.26 0.03 0.05 -0.01 -0.01 0.29 -0.01 -0.27 18 1 0.14 0.10 0.10 0.06 0.00 0.01 0.31 0.00 0.02 19 8 -0.06 -0.04 0.29 0.03 -0.03 -0.10 -0.12 0.02 0.18 20 8 0.06 -0.04 -0.29 0.03 0.03 -0.10 -0.12 -0.02 0.18 21 6 0.00 -0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 22 1 0.00 -0.42 0.00 -0.65 0.00 0.13 0.11 0.00 0.10 23 1 0.00 -0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 4 5 6 A A A Frequencies -- 230.6985 332.7083 349.4373 Red. masses -- 1.8275 4.4809 2.8150 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2274 0.6266 2.4492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 -0.02 0.17 0.01 -0.10 0.00 0.16 2 6 0.00 -0.01 0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 3 6 0.00 -0.01 -0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 4 6 -0.01 -0.03 0.02 0.02 0.17 -0.01 -0.10 0.00 0.16 5 1 0.03 -0.04 -0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 6 1 -0.03 -0.04 0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 7 6 0.00 0.00 0.01 0.04 -0.20 0.06 0.08 0.01 -0.02 8 1 -0.02 -0.01 0.02 0.03 -0.33 0.12 0.12 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 10 1 0.02 -0.02 -0.02 -0.03 -0.33 -0.12 0.12 0.00 -0.02 11 1 -0.03 -0.01 -0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 12 1 0.03 -0.01 0.03 -0.31 -0.01 0.00 0.06 0.00 -0.14 13 6 0.17 0.01 -0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 14 1 0.37 -0.18 -0.24 -0.09 -0.01 0.08 -0.18 0.00 0.05 15 1 0.40 0.22 0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 16 6 -0.17 0.01 0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 17 1 -0.37 -0.18 0.24 0.09 -0.01 -0.08 -0.18 0.00 0.05 18 1 -0.40 0.22 -0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 19 8 -0.04 0.02 0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 20 8 0.04 0.02 -0.05 0.20 0.03 -0.09 0.08 0.01 0.01 21 6 0.00 0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 22 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.06 0.00 0.02 23 1 0.00 0.06 0.00 0.00 0.30 0.00 0.09 0.00 0.04 7 8 9 A A A Frequencies -- 371.7613 457.1771 534.4640 Red. masses -- 3.4001 4.1082 3.2033 Frc consts -- 0.2769 0.5059 0.5391 IR Inten -- 0.6527 2.3367 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.20 0.17 0.00 0.08 0.02 0.07 0.15 2 6 -0.07 -0.03 0.06 0.17 -0.03 0.01 0.14 0.06 -0.06 3 6 0.07 -0.03 -0.06 0.17 0.03 0.01 -0.14 0.06 0.06 4 6 0.12 -0.01 -0.20 0.17 0.00 0.09 -0.02 0.07 -0.15 5 1 -0.29 0.02 0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 6 1 0.29 0.02 -0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 7 6 -0.08 0.06 0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 8 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 9 6 0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 10 1 0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 11 1 0.02 -0.03 0.05 0.25 0.03 0.04 -0.14 0.06 0.11 12 1 -0.02 -0.03 -0.05 0.25 -0.03 0.04 0.14 0.06 -0.11 13 6 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 14 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 15 1 0.02 -0.09 -0.10 -0.25 -0.02 -0.19 0.13 -0.01 0.22 16 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 17 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 18 1 -0.01 -0.09 0.10 -0.25 0.03 -0.19 -0.13 -0.01 -0.22 19 8 0.05 0.08 0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 20 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 21 6 0.00 0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 22 1 0.00 0.02 0.00 -0.04 0.00 -0.04 0.00 -0.01 0.00 23 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 10 11 12 A A A Frequencies -- 570.4830 622.2523 691.0816 Red. masses -- 4.4279 6.3790 7.2621 Frc consts -- 0.8491 1.4552 2.0435 IR Inten -- 0.1530 3.0275 0.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.12 0.02 -0.16 0.01 -0.08 -0.04 0.00 -0.02 2 6 -0.09 -0.05 -0.15 0.02 0.35 0.02 0.00 0.04 -0.02 3 6 0.09 -0.05 0.15 0.02 -0.35 0.02 0.00 -0.04 -0.02 4 6 0.18 -0.12 -0.02 -0.16 -0.01 -0.08 -0.04 0.00 -0.02 5 1 -0.37 0.00 0.21 0.01 -0.17 -0.09 -0.07 -0.03 0.10 6 1 0.37 0.00 -0.21 0.01 0.17 -0.09 -0.07 0.03 0.10 7 6 0.00 -0.07 -0.09 0.10 0.04 -0.19 0.13 -0.07 0.12 8 1 0.11 -0.02 -0.10 0.09 -0.20 -0.07 -0.06 0.17 0.00 9 6 0.00 -0.07 0.09 0.10 -0.04 -0.19 0.13 0.07 0.12 10 1 -0.11 -0.02 0.10 0.09 0.20 -0.07 -0.06 -0.17 0.00 11 1 0.04 -0.05 0.00 0.08 -0.33 0.06 -0.06 -0.04 -0.03 12 1 -0.04 -0.05 0.00 0.08 0.33 0.06 -0.06 0.04 -0.03 13 6 0.03 0.17 0.18 0.01 -0.04 0.20 0.01 0.00 0.00 14 1 -0.01 0.11 0.28 -0.03 0.09 0.16 0.02 0.01 -0.03 15 1 0.01 0.14 0.17 -0.03 0.07 0.07 0.03 0.01 0.02 16 6 -0.03 0.17 -0.18 0.01 0.04 0.20 0.01 0.00 0.00 17 1 0.01 0.11 -0.28 -0.03 -0.09 0.16 0.02 -0.01 -0.03 18 1 -0.01 0.14 -0.17 -0.03 -0.07 0.07 0.03 -0.01 0.02 19 8 -0.01 0.03 0.01 0.00 0.00 0.02 0.05 0.38 0.02 20 8 0.01 0.03 -0.01 0.00 0.00 0.02 0.05 -0.38 0.02 21 6 0.00 0.06 0.00 0.02 0.00 0.02 -0.23 0.00 -0.20 22 1 0.00 0.04 0.00 0.04 0.00 0.02 -0.57 0.00 -0.24 23 1 0.00 0.06 0.00 0.02 0.00 0.01 -0.18 0.00 0.04 13 14 15 A A A Frequencies -- 748.8670 793.6648 826.8579 Red. masses -- 5.6977 1.2884 1.5249 Frc consts -- 1.8826 0.4782 0.6143 IR Inten -- 0.9745 19.1009 58.5821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 2 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 4 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 5 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 6 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 7 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 8 1 0.05 0.18 0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 9 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 10 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 11 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 12 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 13 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 14 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 15 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 16 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 17 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 18 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 19 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 20 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 21 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 23 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 16 17 18 A A A Frequencies -- 895.0096 907.2561 924.2526 Red. masses -- 3.4133 2.5127 2.9663 Frc consts -- 1.6109 1.2186 1.4929 IR Inten -- 22.4548 19.2302 13.4792 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 2 6 0.03 -0.06 -0.02 0.09 0.11 -0.02 0.03 0.25 0.00 3 6 -0.03 -0.06 0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 4 6 -0.11 0.03 -0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 5 1 0.09 -0.09 0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 6 1 -0.09 -0.09 -0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 7 6 -0.04 0.03 0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 8 1 -0.10 -0.23 0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 9 6 0.04 0.03 -0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 10 1 0.10 -0.23 -0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 11 1 -0.01 -0.07 0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 12 1 0.01 -0.07 -0.07 0.32 0.09 -0.18 0.03 0.21 0.06 13 6 0.00 0.03 0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 14 1 -0.01 -0.01 0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 15 1 0.02 -0.06 0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 16 6 0.00 0.03 -0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 17 1 0.01 -0.01 -0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 18 1 -0.02 -0.06 -0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 19 8 0.02 0.05 0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 20 8 -0.02 0.05 -0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 21 6 0.00 -0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 -0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 19 20 21 A A A Frequencies -- 955.4957 965.2596 969.1935 Red. masses -- 1.5817 1.8180 2.3839 Frc consts -- 0.8508 0.9980 1.3194 IR Inten -- 0.1869 0.6670 8.4604 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.10 0.04 -0.01 0.11 -0.02 0.00 -0.01 2 6 -0.01 0.02 0.00 -0.03 0.04 0.02 -0.01 -0.08 -0.09 3 6 0.01 0.02 0.00 0.03 0.04 -0.02 -0.01 0.08 -0.09 4 6 -0.09 -0.01 0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.01 5 1 -0.19 -0.06 0.54 0.34 -0.18 -0.22 -0.06 0.10 -0.12 6 1 0.19 -0.06 -0.54 -0.34 -0.18 0.22 -0.06 -0.10 -0.11 7 6 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 0.07 -0.01 8 1 0.01 0.01 -0.03 -0.11 0.02 -0.04 0.10 0.29 -0.12 9 6 -0.02 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.07 -0.01 10 1 -0.01 0.01 0.03 0.11 0.02 0.04 0.11 -0.29 -0.12 11 1 0.00 0.02 -0.02 0.00 0.03 -0.03 0.08 0.07 -0.46 12 1 0.00 0.02 0.02 0.00 0.03 0.03 0.08 -0.07 -0.46 13 6 0.08 -0.01 -0.03 0.10 0.00 0.06 0.01 0.14 0.15 14 1 -0.07 -0.02 0.23 -0.07 -0.11 0.40 0.00 0.17 0.10 15 1 -0.11 0.01 -0.27 -0.10 -0.03 -0.18 0.01 0.15 0.09 16 6 -0.08 -0.01 0.03 -0.10 0.00 -0.06 0.01 -0.14 0.15 17 1 0.07 -0.02 -0.23 0.07 -0.11 -0.40 0.00 -0.17 0.09 18 1 0.11 0.01 0.27 0.10 -0.03 0.18 0.01 -0.15 0.09 19 8 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 20 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 21 6 0.00 0.02 0.00 0.00 0.08 0.00 0.03 0.00 -0.01 22 1 0.00 -0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 -0.02 23 1 0.00 0.01 0.00 0.00 0.22 0.00 0.05 0.00 0.10 22 23 24 A A A Frequencies -- 992.0173 994.6474 1035.7301 Red. masses -- 1.5931 1.8494 2.0476 Frc consts -- 0.9237 1.0780 1.2942 IR Inten -- 3.7557 44.7787 5.7728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.09 -0.03 -0.06 2 6 0.00 0.00 0.02 0.00 -0.01 -0.02 0.04 -0.09 0.04 3 6 0.00 0.00 0.02 0.00 -0.01 0.02 0.04 0.09 0.04 4 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.09 0.03 -0.06 5 1 -0.01 -0.01 0.04 0.07 0.01 -0.16 -0.08 -0.08 0.00 6 1 -0.01 0.01 0.04 -0.07 0.01 0.16 -0.08 0.08 0.00 7 6 -0.05 0.05 -0.02 0.08 0.00 -0.01 -0.05 0.04 -0.05 8 1 -0.06 0.00 0.00 0.36 -0.09 0.03 -0.12 0.23 -0.14 9 6 -0.05 -0.05 -0.02 -0.08 0.00 0.01 -0.05 -0.04 -0.05 10 1 -0.06 0.00 0.00 -0.36 -0.09 -0.03 -0.12 -0.23 -0.14 11 1 0.11 0.00 0.07 -0.02 0.00 0.08 0.38 0.09 0.26 12 1 0.11 0.00 0.07 0.02 0.00 -0.08 0.38 -0.09 0.26 13 6 0.00 -0.02 -0.02 0.06 0.01 -0.05 0.01 -0.04 0.01 14 1 0.00 -0.02 0.00 -0.05 0.03 0.12 0.02 -0.23 0.17 15 1 -0.01 -0.05 -0.01 -0.08 0.06 -0.24 0.02 0.03 -0.02 16 6 0.00 0.02 -0.02 -0.06 0.01 0.05 0.01 0.04 0.01 17 1 0.00 0.02 0.00 0.05 0.03 -0.12 0.02 0.23 0.17 18 1 -0.01 0.05 -0.01 0.08 0.06 0.24 0.02 -0.03 -0.02 19 8 -0.02 0.01 0.04 -0.02 0.08 0.00 0.03 0.07 0.00 20 8 -0.02 -0.01 0.04 0.02 0.08 0.00 0.03 -0.07 0.00 21 6 0.15 0.00 -0.11 0.00 -0.16 0.00 0.04 0.00 0.11 22 1 -0.58 0.00 -0.17 0.00 0.18 0.00 0.28 0.00 0.12 23 1 0.31 0.00 0.66 0.00 -0.61 0.00 -0.02 0.00 -0.10 25 26 27 A A A Frequencies -- 1048.9743 1056.3686 1075.1385 Red. masses -- 2.2626 1.2788 2.3511 Frc consts -- 1.4668 0.8408 1.6012 IR Inten -- 5.2526 0.0079 19.9421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.04 -0.02 0.00 0.01 0.04 -0.01 0.00 2 6 0.08 -0.05 -0.01 0.01 -0.01 -0.02 -0.06 0.01 0.03 3 6 0.08 0.05 -0.01 -0.01 -0.01 0.02 0.06 0.01 -0.03 4 6 -0.10 0.01 -0.04 0.02 0.00 -0.01 -0.04 -0.01 0.00 5 1 0.04 -0.18 -0.03 -0.03 0.05 -0.05 0.12 -0.19 0.11 6 1 0.04 0.18 -0.03 0.03 0.05 0.05 -0.12 -0.19 -0.11 7 6 0.02 -0.09 0.05 0.06 -0.01 0.04 -0.09 0.03 -0.08 8 1 0.25 -0.16 0.09 0.13 -0.16 0.09 0.17 0.00 -0.03 9 6 0.02 0.09 0.05 -0.06 -0.01 -0.04 0.09 0.03 0.08 10 1 0.25 0.16 0.09 -0.13 -0.16 -0.09 -0.17 0.00 0.03 11 1 0.02 0.05 0.06 -0.07 0.00 0.09 0.38 0.02 -0.17 12 1 0.01 -0.05 0.06 0.07 0.00 -0.09 -0.38 0.02 0.17 13 6 0.02 0.02 0.02 0.01 0.00 -0.02 -0.05 -0.01 0.02 14 1 0.04 -0.32 0.26 -0.02 0.06 -0.01 0.05 -0.16 -0.01 15 1 0.03 0.29 -0.15 -0.02 0.00 -0.05 0.05 0.06 0.08 16 6 0.02 -0.02 0.02 -0.01 0.00 0.02 0.05 -0.01 -0.02 17 1 0.04 0.32 0.26 0.02 0.06 0.01 -0.05 -0.16 0.01 18 1 0.03 -0.29 -0.15 0.02 0.00 0.05 -0.05 0.06 -0.08 19 8 0.01 -0.09 0.03 0.06 0.03 0.00 -0.07 0.07 -0.07 20 8 0.01 0.09 0.03 -0.06 0.03 0.00 0.07 0.07 0.07 21 6 -0.10 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.19 0.00 22 1 -0.23 0.00 -0.12 0.00 -0.78 0.00 0.00 -0.31 0.00 23 1 -0.04 0.00 0.01 0.00 0.46 0.00 0.00 0.42 0.00 28 29 30 A A A Frequencies -- 1085.2739 1089.9700 1093.2242 Red. masses -- 1.5629 1.2778 1.5854 Frc consts -- 1.0845 0.8944 1.1164 IR Inten -- 6.3101 1.9537 10.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 2 6 0.02 0.02 0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 3 6 0.02 -0.02 0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 4 6 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 5 1 0.09 -0.15 0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 6 1 0.09 0.15 0.09 -0.06 -0.02 0.00 0.13 0.20 0.07 7 6 -0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 8 1 -0.27 -0.43 0.17 0.04 -0.27 0.15 -0.11 -0.20 0.05 9 6 -0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 0.05 10 1 -0.27 0.43 0.17 0.04 0.27 0.15 0.11 -0.20 -0.05 11 1 0.00 -0.01 -0.30 0.47 0.03 -0.05 -0.50 -0.03 -0.19 12 1 0.00 0.01 -0.30 0.47 -0.03 -0.05 0.50 -0.03 0.19 13 6 0.01 0.11 -0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 14 1 0.01 -0.05 0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 15 1 -0.01 0.18 -0.12 0.01 -0.25 0.19 -0.06 -0.19 0.00 16 6 0.01 -0.11 -0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 17 1 0.01 0.05 0.07 -0.02 -0.18 -0.13 0.04 0.12 -0.07 18 1 -0.01 -0.18 -0.12 0.01 0.25 0.19 0.06 -0.20 0.00 19 8 0.02 0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 20 8 0.02 -0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 21 6 0.04 0.00 0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 22 1 0.11 0.00 0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 23 1 0.03 0.00 0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1116.7899 1130.2623 1136.2601 Red. masses -- 1.5756 1.3625 1.1387 Frc consts -- 1.1578 1.0255 0.8662 IR Inten -- 0.9466 26.0006 0.1267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.04 0.00 0.02 0.00 -0.01 0.00 2 6 0.00 -0.01 0.09 -0.03 0.03 -0.05 -0.01 0.01 0.01 3 6 0.00 -0.01 -0.09 -0.03 -0.03 -0.05 0.01 0.01 -0.01 4 6 0.02 0.01 0.02 0.04 0.00 0.02 0.00 -0.01 0.00 5 1 -0.12 0.16 -0.03 -0.26 0.46 -0.15 0.04 -0.07 0.02 6 1 0.12 0.16 0.03 -0.26 -0.46 -0.15 -0.04 -0.07 -0.02 7 6 0.10 0.01 0.01 -0.06 0.03 0.01 0.01 0.00 0.01 8 1 0.10 0.19 -0.07 0.04 -0.19 0.11 0.04 0.14 -0.05 9 6 -0.10 0.01 -0.01 -0.06 -0.03 0.01 -0.01 0.00 -0.01 10 1 -0.10 0.19 0.07 0.04 0.18 0.11 -0.04 0.14 0.05 11 1 0.01 -0.01 -0.55 0.13 -0.02 0.05 0.24 0.01 -0.06 12 1 0.00 -0.01 0.55 0.13 0.02 0.05 -0.24 0.01 0.06 13 6 -0.01 -0.02 0.07 0.02 -0.05 0.02 0.07 0.00 0.00 14 1 0.04 -0.21 0.10 0.01 -0.11 0.09 -0.04 0.41 -0.14 15 1 0.00 -0.05 0.08 -0.03 0.22 -0.22 -0.03 -0.44 0.15 16 6 0.01 -0.02 -0.07 0.02 0.05 0.02 -0.07 0.00 0.00 17 1 -0.04 -0.21 -0.10 0.01 0.10 0.09 0.05 0.41 0.14 18 1 0.00 -0.05 -0.08 -0.03 -0.22 -0.22 0.03 -0.44 -0.15 19 8 0.02 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 20 8 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 -0.15 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1145.2709 1161.6916 1194.7942 Red. masses -- 2.7291 2.0762 1.7136 Frc consts -- 2.1091 1.6508 1.4412 IR Inten -- 116.1128 63.7516 4.3685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 0.02 -0.01 -0.01 0.00 -0.01 2 6 -0.02 -0.03 0.06 -0.04 0.01 0.10 0.00 0.03 0.07 3 6 -0.02 0.03 0.06 -0.04 -0.01 0.10 0.00 -0.03 0.07 4 6 -0.03 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.00 -0.01 5 1 -0.27 0.32 -0.08 -0.06 0.07 0.06 -0.16 0.21 -0.05 6 1 -0.27 -0.32 -0.08 -0.06 -0.07 0.06 -0.16 -0.21 -0.05 7 6 0.19 0.00 0.02 -0.01 0.11 -0.05 0.04 -0.02 -0.02 8 1 -0.19 -0.14 0.06 0.02 0.21 -0.09 -0.26 0.23 -0.12 9 6 0.19 0.00 0.02 -0.01 -0.11 -0.05 0.04 0.02 -0.02 10 1 -0.19 0.14 0.06 0.02 -0.21 -0.09 -0.26 -0.23 -0.12 11 1 0.02 0.01 -0.14 -0.25 -0.03 -0.31 0.04 -0.01 0.32 12 1 0.02 -0.01 -0.14 -0.25 0.03 -0.31 0.04 0.01 0.32 13 6 0.02 0.01 -0.03 0.01 0.01 -0.05 0.00 0.13 -0.05 14 1 -0.01 -0.29 0.27 0.00 -0.35 0.27 0.00 0.23 -0.14 15 1 0.03 -0.05 0.03 0.01 -0.16 0.07 -0.02 0.25 -0.16 16 6 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 -0.13 -0.05 17 1 -0.01 0.29 0.27 0.00 0.35 0.27 0.00 -0.23 -0.14 18 1 0.03 0.05 0.03 0.01 0.16 0.07 -0.02 -0.25 -0.16 19 8 -0.13 0.00 -0.06 0.07 -0.03 0.05 0.02 -0.04 0.03 20 8 -0.13 0.00 -0.06 0.07 0.03 0.05 0.02 0.04 0.03 21 6 0.10 0.00 0.06 -0.11 0.00 -0.07 -0.04 0.00 -0.03 22 1 -0.11 0.00 0.01 0.02 0.00 -0.03 -0.02 0.00 -0.02 23 1 0.05 0.00 0.02 -0.08 0.00 -0.08 -0.02 0.00 -0.02 37 38 39 A A A Frequencies -- 1210.5227 1213.0594 1218.3146 Red. masses -- 2.2023 1.4863 1.6186 Frc consts -- 1.9014 1.2886 1.4155 IR Inten -- 0.1397 1.8788 9.7420 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.04 0.00 0.01 0.02 -0.01 0.00 2 6 -0.04 -0.02 0.14 -0.07 -0.02 -0.03 -0.09 -0.01 0.04 3 6 0.04 -0.02 -0.14 0.07 -0.02 0.03 -0.09 0.01 0.04 4 6 -0.01 -0.02 0.02 -0.04 0.00 -0.01 0.02 0.01 0.00 5 1 -0.08 0.09 0.00 0.05 -0.04 0.03 0.11 -0.18 0.12 6 1 0.08 0.09 0.00 -0.05 -0.04 -0.03 0.11 0.18 0.12 7 6 0.10 0.07 -0.10 -0.01 0.07 -0.02 0.03 0.10 0.00 8 1 -0.25 -0.38 0.12 0.42 -0.34 0.17 0.50 -0.06 0.07 9 6 -0.10 0.07 0.10 0.01 0.07 0.02 0.03 -0.10 0.00 10 1 0.25 -0.38 -0.12 -0.42 -0.34 -0.17 0.50 0.06 0.07 11 1 0.13 -0.01 0.41 -0.08 -0.02 -0.24 0.01 0.01 0.24 12 1 -0.12 -0.01 -0.41 0.08 -0.02 0.24 0.01 -0.01 0.24 13 6 0.00 0.00 0.08 -0.01 0.00 -0.02 0.02 0.05 -0.02 14 1 0.03 0.12 -0.11 0.00 0.05 -0.06 -0.01 0.02 0.03 15 1 -0.01 0.01 0.03 0.03 -0.07 0.08 -0.03 0.22 -0.19 16 6 0.00 0.00 -0.08 0.01 0.00 0.02 0.02 -0.05 -0.02 17 1 -0.03 0.12 0.11 0.00 0.05 0.06 -0.01 -0.02 0.03 18 1 0.01 0.01 -0.03 -0.03 -0.07 -0.08 -0.03 -0.22 -0.19 19 8 0.00 -0.01 -0.01 0.03 -0.05 0.04 -0.03 0.03 -0.03 20 8 0.00 -0.01 0.01 -0.03 -0.05 -0.05 -0.03 -0.03 -0.03 21 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.02 0.00 0.02 22 1 0.00 0.10 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 23 1 0.00 -0.03 0.00 0.00 0.20 0.00 -0.02 0.00 -0.08 40 41 42 A A A Frequencies -- 1230.7724 1241.2876 1262.7301 Red. masses -- 1.4889 1.7890 1.6017 Frc consts -- 1.3288 1.6240 1.5047 IR Inten -- 0.6252 3.0080 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.02 2 6 -0.12 0.01 0.06 0.07 0.06 0.05 -0.08 -0.01 -0.09 3 6 0.12 0.01 -0.06 0.07 -0.06 0.05 0.08 -0.01 0.09 4 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 5 1 0.12 -0.18 0.09 -0.16 0.24 -0.07 0.10 -0.12 0.04 6 1 -0.12 -0.18 -0.09 -0.16 -0.24 -0.07 -0.10 -0.12 -0.05 7 6 0.00 -0.05 0.00 -0.08 -0.08 0.01 0.06 0.03 -0.02 8 1 0.20 0.23 -0.11 0.51 0.08 -0.04 -0.45 -0.12 0.04 9 6 0.00 -0.05 0.00 -0.08 0.08 0.01 -0.06 0.03 0.02 10 1 -0.20 0.23 0.11 0.51 -0.08 -0.04 0.45 -0.12 -0.04 11 1 -0.47 0.00 0.22 0.07 -0.04 -0.04 -0.12 -0.01 -0.26 12 1 0.47 0.00 -0.22 0.06 0.04 -0.04 0.12 -0.01 0.26 13 6 -0.02 0.00 0.03 -0.02 0.08 -0.05 -0.02 -0.01 -0.05 14 1 0.03 0.04 -0.11 0.01 -0.07 0.03 -0.06 0.09 0.00 15 1 0.02 -0.05 0.09 0.03 -0.21 0.20 0.10 0.01 0.12 16 6 0.02 0.00 -0.03 -0.02 -0.08 -0.05 0.02 -0.01 0.05 17 1 -0.03 0.04 0.11 0.01 0.07 0.03 0.06 0.09 0.00 18 1 -0.02 -0.05 -0.09 0.03 0.21 0.20 -0.10 0.01 -0.12 19 8 -0.01 0.01 0.00 -0.02 0.03 -0.02 -0.03 0.01 -0.03 20 8 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.03 0.01 0.03 21 6 0.00 0.01 0.00 0.04 0.00 0.03 0.00 0.02 0.00 22 1 0.00 -0.15 0.00 0.08 0.00 0.02 0.00 -0.32 0.00 23 1 0.00 -0.12 0.00 0.05 0.00 0.10 0.00 -0.34 0.00 43 44 45 A A A Frequencies -- 1265.7699 1283.8581 1287.7539 Red. masses -- 1.9366 1.1914 1.1449 Frc consts -- 1.8281 1.1571 1.1186 IR Inten -- 3.3398 10.5564 2.1354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 2 6 0.14 -0.04 -0.03 -0.01 0.02 0.03 0.00 0.01 0.01 3 6 0.14 0.04 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 4 6 -0.05 -0.01 -0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 5 1 -0.10 0.12 -0.10 -0.14 0.23 -0.07 0.00 0.01 0.00 6 1 -0.10 -0.12 -0.10 0.14 0.23 0.07 0.00 -0.01 0.00 7 6 -0.01 0.13 0.01 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 8 1 -0.02 -0.21 0.13 0.08 0.04 -0.02 0.00 0.04 -0.03 9 6 -0.01 -0.13 0.01 0.01 -0.01 0.00 -0.02 0.02 -0.01 10 1 -0.02 0.21 0.13 -0.08 0.04 0.02 0.00 -0.04 -0.03 11 1 -0.47 0.01 0.27 0.02 0.02 0.11 0.04 0.00 -0.07 12 1 -0.47 -0.01 0.27 -0.02 0.02 -0.11 0.04 0.00 -0.07 13 6 -0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 -0.02 -0.02 14 1 0.00 0.09 -0.08 -0.25 0.09 0.35 -0.09 0.09 0.08 15 1 0.05 -0.09 0.15 0.29 0.06 0.34 0.10 0.09 0.07 16 6 -0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 0.02 -0.02 17 1 0.00 -0.09 -0.08 0.25 0.09 -0.35 -0.09 -0.09 0.08 18 1 0.05 0.08 0.16 -0.29 0.06 -0.34 0.10 -0.09 0.07 19 8 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 20 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.00 0.05 22 1 -0.12 0.00 -0.01 0.00 -0.03 0.00 -0.67 0.00 -0.07 23 1 -0.05 0.00 -0.15 0.00 -0.03 0.00 -0.14 0.00 -0.64 46 47 48 A A A Frequencies -- 1290.3857 1295.4134 1298.4773 Red. masses -- 1.5003 1.1762 1.5952 Frc consts -- 1.4719 1.1629 1.5846 IR Inten -- 4.2387 14.6526 11.3807 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.05 0.01 0.00 0.01 -0.02 0.01 -0.01 2 6 -0.04 0.02 -0.03 -0.01 0.01 -0.03 0.04 -0.01 0.03 3 6 0.04 0.02 0.03 -0.01 -0.01 -0.03 -0.04 -0.01 -0.03 4 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 0.02 0.01 0.01 5 1 -0.19 0.34 -0.10 0.02 -0.02 0.00 0.01 -0.02 0.01 6 1 0.19 0.34 0.10 0.02 0.02 0.00 0.00 -0.02 -0.01 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.03 8 1 -0.01 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 0.06 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.03 10 1 0.01 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 -0.06 11 1 0.01 0.01 0.08 0.03 -0.01 0.11 0.10 -0.01 0.01 12 1 -0.01 0.01 -0.08 0.03 0.01 0.11 -0.10 -0.01 -0.01 13 6 -0.01 0.06 -0.02 0.01 0.06 0.04 0.01 -0.02 0.03 14 1 0.21 -0.29 -0.13 0.27 -0.33 -0.18 -0.01 0.05 -0.01 15 1 -0.20 -0.33 -0.04 -0.28 -0.31 -0.17 -0.01 0.08 -0.06 16 6 0.01 0.06 0.02 0.01 -0.06 0.04 -0.01 -0.02 -0.03 17 1 -0.21 -0.28 0.13 0.27 0.33 -0.18 0.01 0.05 0.01 18 1 0.20 -0.33 0.04 -0.28 0.31 -0.17 0.01 0.08 0.06 19 8 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.03 -0.01 20 8 0.02 0.00 0.01 0.01 0.00 0.00 0.04 -0.03 0.01 21 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 0.14 0.00 22 1 0.00 -0.15 0.00 -0.24 0.00 -0.02 0.00 -0.58 0.00 23 1 0.00 -0.14 0.00 -0.05 0.00 -0.23 0.00 -0.63 0.00 49 50 51 A A A Frequencies -- 1300.1843 1327.6432 1740.6347 Red. masses -- 1.4978 1.6357 8.4062 Frc consts -- 1.4918 1.6988 15.0060 IR Inten -- 25.0780 14.6027 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 2 6 0.05 -0.03 0.10 0.03 -0.06 0.03 0.00 -0.04 0.00 3 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 5 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 6 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 7 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 8 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 9 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 10 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 11 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 12 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 13 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 14 1 0.14 0.12 -0.40 0.02 -0.36 0.25 0.00 0.01 -0.01 15 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 16 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 17 1 0.14 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 -0.01 -0.01 18 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.7567 2665.7102 2687.6790 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5312 4.5268 4.6478 IR Inten -- 19.9919 0.1372 85.1277 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 0.00 0.00 0.00 0.00 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 14 1 -0.02 -0.01 -0.01 -0.42 -0.19 -0.24 0.42 0.20 0.24 15 1 0.00 0.00 0.00 -0.35 0.18 0.27 0.34 -0.18 -0.27 16 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 17 1 -0.01 0.01 -0.01 0.42 -0.19 0.24 0.42 -0.20 0.24 18 1 0.00 0.00 0.00 0.35 0.18 -0.27 0.34 0.18 -0.27 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 0.10 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.51 0.00 -0.11 0.00 0.00 0.00 0.07 0.00 -0.02 55 56 57 A A A Frequencies -- 2693.2000 2699.4959 2701.9090 Red. masses -- 1.0671 1.0560 1.0536 Frc consts -- 4.5604 4.5341 4.5318 IR Inten -- 17.4669 54.3130 36.7531 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 0.01 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 0.00 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 0.02 0.04 0.00 0.01 0.04 0.00 -0.01 -0.03 8 1 0.01 -0.28 -0.64 0.01 -0.22 -0.50 -0.01 0.18 0.40 9 6 0.00 0.02 -0.04 0.00 -0.01 0.04 0.00 0.01 -0.03 10 1 -0.01 -0.28 0.65 0.01 0.22 -0.49 -0.01 -0.18 0.40 11 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 12 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 15 1 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 -0.02 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 0.03 0.00 0.01 0.04 0.00 0.01 22 1 0.00 0.00 0.00 0.06 0.00 -0.34 0.07 0.00 -0.40 23 1 0.00 0.00 0.00 -0.51 0.00 0.14 -0.63 0.00 0.17 58 59 60 A A A Frequencies -- 2717.1757 2718.6170 2745.7152 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6439 4.6519 4.6721 IR Inten -- 95.0611 2.9403 28.1330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.02 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 6 1 0.03 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 11 1 -0.02 0.70 -0.01 -0.02 0.69 -0.01 0.00 0.05 0.00 12 1 0.02 0.70 0.01 -0.02 -0.69 -0.01 0.00 0.05 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 14 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 0.40 0.16 0.20 15 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 -0.40 0.18 0.28 16 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 17 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.40 0.17 -0.20 18 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 0.40 0.18 -0.28 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.1049 2764.8765 2777.5322 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6433 4.8267 4.9294 IR Inten -- 41.9154 96.0598 89.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 5 1 -0.03 -0.02 -0.01 0.51 0.42 0.25 0.50 0.42 0.25 6 1 -0.03 0.02 -0.01 -0.51 0.42 -0.25 0.50 -0.42 0.25 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.39 -0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 15 1 0.40 -0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 16 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.39 0.16 -0.20 0.00 0.00 0.00 -0.02 0.01 -0.01 18 1 0.40 0.18 -0.28 0.00 0.00 0.00 0.02 0.01 -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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 -- 904.702061523.144251667.67301 X 0.99996 0.00000 0.00873 Y 0.00000 1.00000 0.00002 Z -0.00873 -0.00002 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99485 1.18488 1.08219 Zero-point vibrational energy 484665.3 (Joules/Mol) 115.83780 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.61 224.98 325.82 331.92 478.69 (Kelvin) 502.76 534.88 657.78 768.97 820.80 895.28 994.31 1077.45 1141.91 1189.66 1287.72 1305.34 1329.79 1374.74 1388.79 1394.45 1427.29 1431.07 1490.18 1509.24 1519.88 1546.88 1561.47 1568.22 1572.90 1606.81 1626.19 1634.82 1647.79 1671.41 1719.04 1741.67 1745.32 1752.88 1770.80 1785.93 1816.78 1821.16 1847.18 1852.79 1856.57 1863.81 1868.22 1870.67 1910.18 2504.38 3821.04 3835.36 3866.97 3874.91 3883.97 3887.44 3909.40 3911.48 3950.47 3951.03 3978.04 3996.24 Zero-point correction= 0.184599 (Hartree/Particle) Thermal correction to Energy= 0.192917 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151649 Sum of electronic and zero-point Energies= 0.070928 Sum of electronic and thermal Energies= 0.079245 Sum of electronic and thermal Enthalpies= 0.080189 Sum of electronic and thermal Free Energies= 0.037977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.039 88.843 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.078 18.655 Vibration 1 0.605 1.946 3.378 Vibration 2 0.620 1.896 2.593 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.874 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176471D-69 -69.753327 -160.612970 Total V=0 0.143307D+16 15.156268 34.898597 Vib (Bot) 0.441132D-83 -83.355431 -191.932973 Vib (Bot) 1 0.197213D+01 0.294935 0.679113 Vib (Bot) 2 0.129432D+01 0.112042 0.257987 Vib (Bot) 3 0.871077D+00 -0.059944 -0.138025 Vib (Bot) 4 0.853487D+00 -0.068803 -0.158425 Vib (Bot) 5 0.560654D+00 -0.251305 -0.578651 Vib (Bot) 6 0.528183D+00 -0.277215 -0.638312 Vib (Bot) 7 0.489131D+00 -0.310575 -0.715126 Vib (Bot) 8 0.372907D+00 -0.428399 -0.986426 Vib (Bot) 9 0.297987D+00 -0.525803 -1.210707 Vib (Bot) 10 0.269652D+00 -0.569196 -1.310623 Vib (V=0) 0.358231D+02 1.554164 3.578594 Vib (V=0) 1 0.253452D+01 0.403896 0.930006 Vib (V=0) 2 0.188754D+01 0.275896 0.635275 Vib (V=0) 3 0.150438D+01 0.177357 0.408379 Vib (V=0) 4 0.148916D+01 0.172942 0.398213 Vib (V=0) 5 0.125122D+01 0.097334 0.224120 Vib (V=0) 6 0.122731D+01 0.088954 0.204824 Vib (V=0) 7 0.119946D+01 0.078987 0.181874 Vib (V=0) 8 0.112375D+01 0.050668 0.116668 Vib (V=0) 9 0.108206D+01 0.034252 0.078868 Vib (V=0) 10 0.106808D+01 0.028603 0.065860 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542657D+06 5.734525 13.204232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008203 0.000007858 0.000085113 2 6 0.000012409 0.000004983 -0.000021423 3 6 0.000001372 0.000005081 0.000001269 4 6 -0.000003666 -0.000008182 -0.000088282 5 1 -0.000000368 -0.000001404 -0.000016005 6 1 -0.000000329 0.000001235 0.000019490 7 6 0.000015679 -0.000020351 0.000000907 8 1 -0.000003143 0.000001424 -0.000002912 9 6 -0.000007445 0.000028711 -0.000000217 10 1 0.000000797 -0.000007089 0.000001843 11 1 -0.000002615 -0.000000714 -0.000002970 12 1 -0.000001288 -0.000001007 0.000004779 13 6 0.000007072 -0.000016635 0.000018071 14 1 0.000001936 0.000000279 -0.000002604 15 1 0.000000701 0.000000880 0.000002521 16 6 -0.000003121 0.000005033 0.000000319 17 1 0.000003042 -0.000001750 -0.000001916 18 1 -0.000003771 -0.000001170 -0.000003210 19 8 -0.000017508 0.000008687 0.000011253 20 8 -0.000010663 -0.000002872 0.000000086 21 6 0.000039099 0.000004843 -0.000000677 22 1 -0.000008849 -0.000002479 -0.000007398 23 1 -0.000011138 -0.000005362 0.000001963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088282 RMS 0.000017627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018356 RMS 0.000004940 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 --- 0.00304 0.00345 0.00345 0.01023 0.01400 Eigenvalues --- 0.01801 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03079 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04049 0.04118 0.04837 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06267 0.06546 0.06943 Eigenvalues --- 0.07119 0.07349 0.07768 0.07934 0.08604 Eigenvalues --- 0.09080 0.09305 0.09598 0.09655 0.10126 Eigenvalues --- 0.14224 0.16040 0.18336 0.22461 0.23194 Eigenvalues --- 0.23602 0.24378 0.25007 0.25118 0.25239 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29567 0.29836 0.30203 Eigenvalues --- 0.30687 0.31714 0.33277 0.33298 0.34922 Eigenvalues --- 0.41820 0.46290 0.64356 Angle between quadratic step and forces= 54.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023045 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86809 0.00001 0.00000 0.00004 0.00004 2.86813 R2 2.53610 0.00000 0.00000 -0.00001 -0.00001 2.53609 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.93620 0.00000 0.00000 -0.00001 -0.00001 2.93619 R5 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R6 2.93043 0.00000 0.00000 -0.00001 -0.00001 2.93041 R7 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R8 2.93625 -0.00001 0.00000 -0.00005 -0.00005 2.93619 R9 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R10 2.93034 0.00002 0.00000 0.00008 0.00008 2.93041 R11 2.03744 0.00000 0.00000 0.00001 0.00001 2.03745 R12 2.09153 0.00000 0.00000 0.00001 0.00001 2.09154 R13 2.94320 0.00002 0.00000 0.00008 0.00008 2.94328 R14 2.72847 -0.00001 0.00000 -0.00006 -0.00006 2.72841 R15 2.09156 0.00000 0.00000 -0.00002 -0.00002 2.09154 R16 2.72844 0.00000 0.00000 -0.00003 -0.00003 2.72841 R17 2.08773 0.00000 0.00000 0.00002 0.00002 2.08775 R18 2.08551 0.00000 0.00000 -0.00001 -0.00001 2.08550 R19 2.91807 -0.00001 0.00000 -0.00004 -0.00004 2.91803 R20 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 R21 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R22 2.71846 0.00002 0.00000 0.00007 0.00007 2.71853 R23 2.71852 0.00001 0.00000 0.00002 0.00002 2.71853 R24 2.07703 -0.00001 0.00000 -0.00005 -0.00005 2.07698 R25 2.07763 -0.00001 0.00000 -0.00004 -0.00004 2.07759 A1 1.99982 0.00000 0.00000 -0.00001 -0.00001 1.99982 A2 2.08005 0.00000 0.00000 -0.00001 -0.00001 2.08004 A3 2.20319 0.00000 0.00000 0.00003 0.00003 2.20322 A4 1.84534 0.00000 0.00000 0.00007 0.00007 1.84541 A5 1.97475 0.00000 0.00000 -0.00003 -0.00003 1.97472 A6 1.87399 0.00000 0.00000 -0.00010 -0.00010 1.87389 A7 1.92788 0.00000 0.00000 0.00003 0.00003 1.92791 A8 1.90738 0.00000 0.00000 0.00004 0.00004 1.90742 A9 1.93130 0.00000 0.00000 -0.00002 -0.00002 1.93128 A10 1.84545 0.00000 0.00000 -0.00003 -0.00003 1.84541 A11 1.97476 0.00000 0.00000 -0.00003 -0.00003 1.97472 A12 1.87381 0.00000 0.00000 0.00008 0.00008 1.87389 A13 1.92789 0.00000 0.00000 0.00002 0.00002 1.92791 A14 1.90746 0.00000 0.00000 -0.00005 -0.00005 1.90742 A15 1.93126 0.00000 0.00000 0.00002 0.00002 1.93128 A16 1.99981 0.00000 0.00000 0.00000 0.00000 1.99982 A17 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A18 2.08005 0.00000 0.00000 -0.00002 -0.00002 2.08004 A19 1.95099 0.00000 0.00000 0.00000 0.00000 1.95099 A20 1.91451 0.00000 0.00000 0.00001 0.00001 1.91452 A21 1.95083 0.00000 0.00000 0.00002 0.00002 1.95086 A22 1.99180 0.00000 0.00000 -0.00006 -0.00006 1.99173 A23 1.81448 0.00000 0.00000 0.00004 0.00004 1.81452 A24 1.83640 0.00000 0.00000 -0.00001 -0.00001 1.83639 A25 1.91455 0.00000 0.00000 -0.00003 -0.00003 1.91452 A26 1.95094 0.00000 0.00000 0.00005 0.00005 1.95099 A27 1.95094 0.00000 0.00000 -0.00008 -0.00008 1.95086 A28 1.99183 0.00000 0.00000 -0.00010 -0.00010 1.99173 A29 1.83634 0.00000 0.00000 0.00005 0.00005 1.83639 A30 1.81441 0.00000 0.00000 0.00011 0.00011 1.81452 A31 1.90702 0.00000 0.00000 -0.00009 -0.00009 1.90694 A32 1.91158 0.00000 0.00000 0.00002 0.00002 1.91160 A33 1.91978 0.00000 0.00000 0.00002 0.00002 1.91981 A34 1.85898 0.00000 0.00000 0.00003 0.00003 1.85901 A35 1.93621 0.00000 0.00000 -0.00003 -0.00003 1.93618 A36 1.92921 0.00000 0.00000 0.00004 0.00004 1.92925 A37 1.91982 0.00000 0.00000 -0.00002 -0.00002 1.91981 A38 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A39 1.91165 0.00000 0.00000 -0.00005 -0.00005 1.91160 A40 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A41 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A42 1.85898 0.00000 0.00000 0.00003 0.00003 1.85901 A43 1.91060 0.00000 0.00000 0.00005 0.00005 1.91066 A44 1.91059 0.00000 0.00000 0.00007 0.00007 1.91066 A45 1.87053 0.00000 0.00000 0.00006 0.00006 1.87058 A46 1.91206 0.00000 0.00000 -0.00011 -0.00011 1.91196 A47 1.87353 0.00000 0.00000 0.00000 0.00000 1.87353 A48 1.91199 0.00000 0.00000 -0.00003 -0.00003 1.91196 A49 1.87358 0.00000 0.00000 -0.00005 -0.00005 1.87353 A50 2.01645 0.00001 0.00000 0.00013 0.00013 2.01658 D1 -1.03157 0.00001 0.00000 0.00048 0.00048 -1.03109 D2 3.13944 0.00001 0.00000 0.00040 0.00040 3.13984 D3 1.00333 0.00001 0.00000 0.00051 0.00051 1.00385 D4 2.12588 0.00000 0.00000 -0.00021 -0.00021 2.12567 D5 0.01370 -0.00001 0.00000 -0.00029 -0.00029 0.01341 D6 -2.12241 0.00000 0.00000 -0.00017 -0.00017 -2.12258 D7 0.00071 -0.00002 0.00000 -0.00071 -0.00071 0.00000 D8 -3.12533 0.00000 0.00000 0.00016 0.00016 -3.12518 D9 3.12514 0.00000 0.00000 0.00004 0.00004 3.12518 D10 -0.00090 0.00002 0.00000 0.00090 0.00090 0.00000 D11 -1.25103 0.00000 0.00000 0.00021 0.00021 -1.25082 D12 0.97644 0.00000 0.00000 0.00013 0.00013 0.97657 D13 3.00639 0.00000 0.00000 0.00014 0.00014 3.00653 D14 0.89130 0.00000 0.00000 0.00024 0.00024 0.89154 D15 3.11876 0.00000 0.00000 0.00017 0.00017 3.11893 D16 -1.13447 0.00000 0.00000 0.00018 0.00018 -1.13429 D17 3.02000 0.00000 0.00000 0.00026 0.00026 3.02026 D18 -1.03572 0.00000 0.00000 0.00019 0.00019 -1.03553 D19 0.99423 0.00000 0.00000 0.00020 0.00020 0.99443 D20 -0.95501 0.00000 0.00000 0.00002 0.00002 -0.95500 D21 -3.08429 0.00000 0.00000 -0.00001 -0.00001 -3.08430 D22 1.16874 0.00000 0.00000 -0.00002 -0.00002 1.16872 D23 1.03869 0.00000 0.00000 0.00007 0.00007 1.03876 D24 -1.09059 0.00000 0.00000 0.00005 0.00005 -1.09055 D25 -3.12075 0.00000 0.00000 0.00004 0.00004 -3.12071 D26 -3.11786 0.00000 0.00000 0.00013 0.00013 -3.11773 D27 1.03605 0.00000 0.00000 0.00010 0.00010 1.03615 D28 -0.99411 0.00000 0.00000 0.00009 0.00009 -0.99401 D29 1.03061 0.00002 0.00000 0.00047 0.00047 1.03109 D30 -2.12535 0.00000 0.00000 -0.00032 -0.00032 -2.12567 D31 -3.14029 0.00001 0.00000 0.00045 0.00045 -3.13984 D32 -0.01307 -0.00001 0.00000 -0.00034 -0.00034 -0.01341 D33 -1.00436 0.00001 0.00000 0.00051 0.00051 -1.00385 D34 2.12287 0.00000 0.00000 -0.00029 -0.00029 2.12258 D35 -0.97672 0.00000 0.00000 0.00015 0.00015 -0.97657 D36 1.25078 0.00000 0.00000 0.00004 0.00004 1.25082 D37 -3.00669 0.00000 0.00000 0.00015 0.00015 -3.00653 D38 -3.11913 0.00000 0.00000 0.00020 0.00020 -3.11893 D39 -0.89163 0.00000 0.00000 0.00009 0.00009 -0.89154 D40 1.13408 0.00000 0.00000 0.00020 0.00020 1.13429 D41 1.03533 0.00000 0.00000 0.00020 0.00020 1.03553 D42 -3.02035 0.00000 0.00000 0.00009 0.00009 -3.02026 D43 -0.99464 0.00000 0.00000 0.00020 0.00020 -0.99443 D44 3.08435 0.00000 0.00000 -0.00005 -0.00005 3.08430 D45 -1.16868 0.00000 0.00000 -0.00004 -0.00004 -1.16872 D46 0.95497 0.00000 0.00000 0.00003 0.00003 0.95500 D47 1.09057 0.00000 0.00000 -0.00002 -0.00002 1.09055 D48 3.12073 0.00000 0.00000 -0.00002 -0.00002 3.12071 D49 -1.03881 0.00000 0.00000 0.00005 0.00005 -1.03876 D50 -1.03613 0.00000 0.00000 -0.00002 -0.00002 -1.03615 D51 0.99404 0.00000 0.00000 -0.00002 -0.00002 0.99401 D52 3.11768 0.00000 0.00000 0.00005 0.00005 3.11773 D53 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D54 -2.20417 0.00000 0.00000 -0.00029 -0.00029 -2.20446 D55 2.10140 0.00000 0.00000 -0.00040 -0.00040 2.10100 D56 2.20482 0.00000 0.00000 -0.00036 -0.00036 2.20446 D57 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D58 -1.97729 0.00000 0.00000 -0.00044 -0.00044 -1.97773 D59 -2.10065 0.00000 0.00000 -0.00035 -0.00035 -2.10100 D60 1.97805 0.00000 0.00000 -0.00032 -0.00032 1.97773 D61 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D62 -1.88056 0.00000 0.00000 -0.00001 -0.00001 -1.88057 D63 2.29537 0.00000 0.00000 -0.00005 -0.00005 2.29533 D64 0.19629 0.00000 0.00000 0.00001 0.00001 0.19630 D65 1.87991 0.00000 0.00000 0.00066 0.00066 1.88057 D66 -0.19701 0.00000 0.00000 0.00071 0.00071 -0.19630 D67 -2.29607 0.00000 0.00000 0.00075 0.00075 -2.29533 D68 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D69 2.11200 0.00000 0.00000 -0.00015 -0.00015 2.11184 D70 -2.11307 0.00000 0.00000 -0.00010 -0.00010 -2.11317 D71 -2.11179 0.00000 0.00000 -0.00005 -0.00005 -2.11184 D72 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D73 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 D74 2.11326 0.00000 0.00000 -0.00010 -0.00010 2.11317 D75 -2.05809 0.00000 0.00000 -0.00009 -0.00009 -2.05817 D76 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D77 0.32336 0.00000 0.00000 -0.00073 -0.00073 0.32263 D78 -1.74971 0.00000 0.00000 -0.00066 -0.00066 -1.75037 D79 2.33144 -0.00001 0.00000 -0.00076 -0.00076 2.33068 D80 -0.32305 0.00000 0.00000 0.00042 0.00042 -0.32263 D81 1.75006 0.00000 0.00000 0.00031 0.00031 1.75037 D82 -2.33110 0.00000 0.00000 0.00042 0.00042 -2.33068 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-5.253181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.342 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5538 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5507 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5538 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1068 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5575 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4438 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1068 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4438 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5442 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4385 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4386 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0991 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5813 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.1779 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.2336 -DE/DX = 0.0 ! ! A4 A(1,2,7) 105.7302 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1449 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.3715 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.4592 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.2848 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.6551 -DE/DX = 0.0 ! ! A10 A(4,3,9) 105.7364 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1452 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.3614 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.4602 -DE/DX = 0.0 ! ! A14 A(9,3,13) 109.2896 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.653 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5808 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.2352 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1782 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.7833 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.6934 -DE/DX = 0.0 ! ! A21 A(2,7,20) 111.7745 -DE/DX = 0.0 ! ! A22 A(8,7,9) 114.1216 -DE/DX = 0.0 ! ! A23 A(8,7,20) 103.9623 -DE/DX = 0.0 ! ! A24 A(9,7,20) 105.218 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.6958 -DE/DX = 0.0 ! ! A26 A(3,9,10) 111.7804 -DE/DX = 0.0 ! ! A27 A(3,9,19) 111.7805 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.1236 -DE/DX = 0.0 ! ! A29 A(7,9,19) 105.2146 -DE/DX = 0.0 ! ! A30 A(10,9,19) 103.9583 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2644 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.5255 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.9955 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5118 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9364 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.5359 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.9978 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2593 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.5294 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9333 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.5377 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5119 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.4694 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.4687 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.1733 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5532 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.3452 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5489 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3481 -DE/DX = 0.0 ! ! A50 A(22,21,23) 115.5339 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.1045 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 179.8765 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.4867 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8039 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7849 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.6049 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0404 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0683 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0571 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0516 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.6785 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.9456 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.2535 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 51.0678 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.692 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0002 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 173.0333 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.3426 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.9653 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7182 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.717 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9639 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.5123 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4864 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8056 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.6402 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.361 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -56.9581 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 59.0499 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.7735 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) -179.9255 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.7489 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5453 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.6313 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.9619 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.6646 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.2705 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.7131 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -51.0866 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.9782 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.3202 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -173.0533 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.9884 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.72 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9603 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7155 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4849 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8046 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -59.5195 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.3656 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 56.9541 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.6299 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0183 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -126.2895 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 120.4015 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 126.3267 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0188 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -113.2902 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -120.3585 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 113.3336 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0246 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -107.7482 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 131.5151 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.2465 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 107.711 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.2877 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -131.5552 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0093 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 121.0085 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -121.07 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.9968 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0024 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.9239 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 121.0811 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.9197 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0018 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 18.5269 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -100.2512 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 133.5815 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -18.5096 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 100.2713 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -133.5622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C9H12O2|EM2815|12-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-3.0769846365,0.9778674627,0.0411286231|C,-1. 5664102522,0.8439827631,-0.0200604342|C,-2.4378544568,3.2986116506,-0. 0288002501|C,-3.5259689737,2.2425762297,0.0371274662|H,-3.6817697353,0 .0870857785,0.097673619|H,-4.5571964709,2.5529227836,0.0890890611|C,-1 .1340349537,1.5484234619,-1.3357434452|H,-1.4227212399,0.9626183521,-2 .229319503|C,-1.6553410267,3.0160536057,-1.341092202|H,-2.247109681,3. 2826403411,-2.2376196244|H,-2.8341871786,4.3323784246,-0.0294909271|H, -1.2221685875,-0.2082528672,-0.0132998212|C,-1.5000992646,3.0731967129 ,1.1854385079|H,-0.6607585806,3.7898389206,1.1357463102|H,-2.045909687 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BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 13:15:01 2018.